Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2019-07-11 07:57:18) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20 random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ac (Configuration in file "config-Ac.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [59, 33, 48, 4, 3, 45, 27, 44, 61, 32, 15, 41, 43, 19, 30, 10, 46, 28, 26, 13, 50, 25, 24, 49, 22, 21, 18, 6, 17, 58, 14, 47, 9, 1, 60, 53, 57, 62, 54, 51, 55, 11, 52, 12, 7, 5, 16, 31, 2, 23, 20, 39, 42, 35, 38, 40, 63, 36, 29, 0, 34, 8, 37, 56] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 16709294.75291671 V(r_1,...,r_N) = 16709294.7529167 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.67188615e+05 -4.27610720e+05 -2.90735786e+05 | -9.67188615e+05 -4.27610720e+05 -2.90735786e+05 1 9.25146316e+05 4.11513620e+05 2.55041306e+05 | 9.25146316e+05 4.11513620e+05 2.55041306e+05 2 4.21644644e+03 4.36885477e+04 -3.23687816e+04 | 4.21644644e+03 4.36885477e+04 -3.23687816e+04 3 8.89634079e+04 -1.10960466e+05 -2.86648267e+05 | 8.89634079e+04 -1.10960466e+05 -2.86648267e+05 4 -9.85794477e+05 -8.86510546e+05 -6.65040502e+05 | -9.85794477e+05 -8.86510546e+05 -6.65040502e+05 5 9.77986094e+05 8.48707875e+05 6.82660133e+05 | 9.77986094e+05 8.48707875e+05 6.82660133e+05 6 -4.66078781e+03 1.00169714e+02 -3.08832157e+03 | -4.66078781e+03 1.00169714e+02 -3.08832157e+03 7 -1.14946172e+07 2.09722510e+07 -1.07539418e+07 | -1.14946172e+07 2.09722510e+07 -1.07539418e+07 8 -8.10702052e+03 -6.94807975e+03 -1.52702544e+04 | -8.10702052e+03 -6.94807975e+03 -1.52702544e+04 9 -2.74178399e+05 2.62418560e+05 -1.06757422e+05 | -2.74178399e+05 2.62418560e+05 -1.06757422e+05 10 -4.54344401e+05 -6.12052534e+05 -6.02444057e+05 | -4.54344401e+05 -6.12052534e+05 -6.02444057e+05 11 4.62078772e+05 6.12160765e+05 5.93194885e+05 | 4.62078772e+05 6.12160765e+05 5.93194885e+05 12 1.33662501e+05 -4.53135139e+05 -1.03721750e+05 | 1.33662501e+05 -4.53135139e+05 -1.03721750e+05 13 4.46553730e+05 -4.24329790e+04 -2.17787038e+05 | 4.46553730e+05 -4.24329790e+04 -2.17787038e+05 14 -4.62117643e+04 -1.75424197e+04 -5.32365856e+04 | -4.62117643e+04 -1.75424197e+04 -5.32365856e+04 15 6.86395896e+04 3.08937517e+04 3.19066510e+04 | 6.86395896e+04 3.08937517e+04 3.19066510e+04 16 -9.23547096e+03 -5.75182507e+03 -6.79789386e+03 | -9.23547096e+03 -5.75182507e+03 -6.79789386e+03 17 -1.04259526e+04 -4.82009906e+04 -5.14503830e+03 | -1.04259526e+04 -4.82009906e+04 -5.14503830e+03 18 -1.30497179e+04 1.04935106e+03 -7.47663617e+04 | -1.30497179e+04 1.04935106e+03 -7.47663617e+04 19 -8.40595809e+06 5.17890728e+06 -5.69282606e+06 | -8.40595809e+06 5.17890728e+06 -5.69282606e+06 20 2.12972243e+06 1.64259877e+06 -2.15706802e+06 | 2.12972243e+06 1.64259877e+06 -2.15706802e+06 21 -4.65909564e+04 -2.17982063e+05 1.44423374e+05 | -4.65909564e+04 -2.17982063e+05 1.44423374e+05 22 -9.59787875e+03 -6.34357254e+04 -2.10868723e+05 | -9.59787875e+03 -6.34357254e+04 -2.10868723e+05 23 -2.69754687e+04 1.39517680e+05 2.21365654e+05 | -2.69754687e+04 1.39517680e+05 2.21365654e+05 24 -2.15108873e+04 -2.28076875e+04 -3.91605317e+04 | -2.15108873e+04 -2.28076875e+04 -3.91605317e+04 25 -3.44340986e+06 2.93197926e+06 -2.78313408e+06 | -3.44340986e+06 2.93197926e+06 -2.78313408e+06 26 -8.70773008e+03 -2.03435002e+03 -1.16875933e+04 | -8.70773008e+03 -2.03435002e+03 -1.16875933e+04 27 9.32801160e+03 3.80983587e+03 1.02039650e+04 | 9.32801160e+03 3.80983587e+03 1.02039650e+04 28 3.30087150e+06 -3.06277702e+06 2.59453687e+06 | 3.30087150e+06 -3.06277702e+06 2.59453687e+06 29 3.22015510e+05 -2.96565617e+04 1.23712469e+05 | 3.22015510e+05 -2.96565617e+04 1.23712469e+05 30 8.45065005e+06 -4.91586788e+06 5.48485087e+06 | 8.45065005e+06 -4.91586788e+06 5.48485087e+06 31 -2.99053881e+05 6.54113582e+04 -3.48690925e+04 | -2.99053881e+05 6.54113582e+04 -3.48690925e+04 32 -1.17394275e+06 -5.05153729e+06 -5.20910341e+06 | -1.17394275e+06 -5.05153729e+06 -5.20910341e+06 33 1.15221811e+06 5.02915612e+06 5.22094268e+06 | 1.15221811e+06 5.02915612e+06 5.22094268e+06 34 9.38701692e+06 -2.25937755e+07 1.31331432e+07 | 9.38701692e+06 -2.25937755e+07 1.31331432e+07 35 -1.26523417e+06 -1.04536324e+06 1.69918923e+06 | -1.26523417e+06 -1.04536324e+06 1.69918923e+06 36 -5.46309880e+04 -1.93500428e+04 -1.95984191e+04 | -5.46309880e+04 -1.93500428e+04 -1.95984191e+04 37 4.10674381e+04 3.87588410e+03 3.30945108e+04 | 4.10674381e+04 3.87588410e+03 3.30945108e+04 38 -1.96356689e+07 -1.13318663e+07 -1.17037376e+07 | -1.96356689e+07 -1.13318663e+07 -1.17037376e+07 39 4.81109336e+06 -5.68940475e+06 2.52082174e+07 | 4.81109336e+06 -5.68940475e+06 2.52082174e+07 40 2.76166745e+04 -1.69942636e+04 4.39400275e+04 | 2.76166745e+04 -1.69942636e+04 4.39400275e+04 41 -2.87499953e+06 4.62217001e+06 -2.51036506e+06 | -2.87499953e+06 4.62217001e+06 -2.51036506e+06 42 -1.21617201e+06 -3.40330257e+06 -3.01034322e+06 | -1.21617201e+06 -3.40330257e+06 -3.01034322e+06 43 9.69920456e+05 3.65870769e+06 3.41435532e+06 | 9.69920456e+05 3.65870769e+06 3.41435532e+06 44 2.92917406e+06 -4.74367644e+06 2.47339522e+06 | 2.92917406e+06 -4.74367644e+06 2.47339522e+06 45 1.81157704e+03 1.14831400e+03 1.93291260e+03 | 1.81157704e+03 1.14831400e+03 1.93291260e+03 46 -6.76398888e+04 -7.10695054e+04 -3.71321470e+04 | -6.76398888e+04 -7.10695054e+04 -3.71321470e+04 47 3.51866372e+04 1.24560220e+05 1.32047030e+05 | 3.51866372e+04 1.24560220e+05 1.32047030e+05 48 -1.20617936e+05 -1.13115420e+04 3.56153300e+04 | -1.20617936e+05 -1.13115420e+04 3.56153300e+04 49 8.15926857e+05 -1.16590366e+06 -1.47238707e+06 | 8.15926857e+05 -1.16590366e+06 -1.47238707e+06 50 -2.68934394e+04 -4.30375594e+04 -6.89385759e+04 | -2.68934394e+04 -4.30375594e+04 -6.89385759e+04 51 3.62922847e+04 4.46385486e+04 6.78219649e+04 | 3.62922847e+04 4.46385486e+04 6.78219649e+04 52 1.48148065e+07 1.70273546e+07 -1.34991471e+07 | 1.48148065e+07 1.70273546e+07 -1.34991471e+07 53 -6.67975258e+04 -6.65969601e+04 9.69599710e+04 | -6.67975258e+04 -6.65969601e+04 9.69599710e+04 54 -8.12540330e+05 1.22088549e+06 1.52808939e+06 | -8.12540330e+05 1.22088549e+06 1.52808939e+06 55 4.07458685e+03 2.86946840e+03 4.48649744e+03 | 4.07458685e+03 2.86946840e+03 4.48649744e+03 56 1.20214430e+06 1.08578740e+06 -1.70945163e+06 | 1.20214430e+06 1.08578740e+06 -1.70945163e+06 57 3.32289332e+06 -5.86608002e+06 -6.73724383e+06 | 3.32289332e+06 -5.86608002e+06 -6.73724383e+06 58 2.15528961e+05 1.33032603e+05 2.34737772e+05 | 2.15528961e+05 1.33032603e+05 2.34737772e+05 59 2.79183845e+03 1.91291124e+03 3.40655926e+03 | 2.79183845e+03 1.91291124e+03 3.40655926e+03 60 -1.51586004e+04 -4.54369277e+04 -8.38123538e+04 | -1.51586004e+04 -4.54369277e+04 -8.38123538e+04 61 2.81164113e+04 4.56795967e+04 9.21157046e+04 | 2.81164113e+04 4.56795967e+04 9.21157046e+04 62 -3.25800731e+06 5.94265557e+06 6.64236269e+06 | -3.25800731e+06 5.94265557e+06 6.64236269e+06 63 4.07310358e+02 9.71268801e+02 8.74728165e+02 | 4.07310358e+02 9.71268801e+02 8.74728165e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ag (Configuration in file "config-Ag.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [53, 59, 7, 23, 8, 36, 55, 2, 4, 20, 17, 35, 37, 34, 41, 48, 57, 10, 60, 33, 9, 29, 63, 3, 25, 24, 47, 56, 30, 21, 28, 52, 62, 19, 13, 11, 5, 12, 46, 40, 39, 14, 58, 49, 61, 50, 38, 26, 15, 43, 45, 54, 31, 0, 51, 6, 27, 16, 42, 1, 18, 44, 32, 22] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 311436.9058057195 V(r_1,...,r_N) = 311436.90580571967 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.62935065e+04 -6.15742430e+04 -4.94429949e+04 | -4.62935065e+04 -6.15742430e+04 -4.94429949e+04 1 4.61209021e+04 6.16151472e+04 4.92182450e+04 | 4.61209021e+04 6.16151472e+04 4.92182450e+04 2 2.78944078e+01 3.35381978e+01 -3.86894851e+01 | 2.78944078e+01 3.35381978e+01 -3.86894851e+01 3 3.71748820e+02 -1.20078544e+03 -5.71148847e+02 | 3.71748820e+02 -1.20078544e+03 -5.71148847e+02 4 1.26859145e+02 -1.20731962e+02 2.33854784e+02 | 1.26859145e+02 -1.20731962e+02 2.33854784e+02 5 -4.16934398e+05 -3.46252787e+05 1.74671383e+05 | -4.16934398e+05 -3.46252787e+05 1.74671383e+05 6 -1.19593648e+01 4.20633269e+00 4.61958133e-01 | -1.19593648e+01 4.20633269e+00 4.61958133e-01 7 7.23951493e+05 -8.04800922e+05 -4.53447227e+04 | 7.23951493e+05 -8.04800922e+05 -4.53447227e+04 8 -1.04800716e-01 3.40715909e+00 3.01788522e+00 | -1.04800716e-01 3.40715909e+00 3.01788522e+00 9 1.96657319e+03 9.42350214e+01 -2.41525927e+03 | 1.96657319e+03 9.42350214e+01 -2.41525927e+03 10 -1.52503108e+05 -9.24808122e+04 -1.44605388e+05 | -1.52503108e+05 -9.24808122e+04 -1.44605388e+05 11 1.52829523e+05 9.25950801e+04 1.44337236e+05 | 1.52829523e+05 9.25950801e+04 1.44337236e+05 12 -2.12679695e+02 -1.76318460e+02 -1.18249452e+02 | -2.12679695e+02 -1.76318460e+02 -1.18249452e+02 13 7.99514315e+03 -7.81973065e+03 -7.04062044e+03 | 7.99514315e+03 -7.81973065e+03 -7.04062044e+03 14 4.14606157e+05 3.46021011e+05 -1.72015033e+05 | 4.14606157e+05 3.46021011e+05 -1.72015033e+05 15 3.00773105e+02 -7.57378931e+01 -8.03775112e+01 | 3.00773105e+02 -7.57378931e+01 -8.03775112e+01 16 -5.50397206e+01 -8.05610036e+01 -8.94248500e+01 | -5.50397206e+01 -8.05610036e+01 -8.94248500e+01 17 1.75827198e+04 -4.06989108e+04 -1.24701807e+04 | 1.75827198e+04 -4.06989108e+04 -1.24701807e+04 18 9.23376435e+01 1.26660753e+02 -3.68236559e+02 | 9.23376435e+01 1.26660753e+02 -3.68236559e+02 19 -5.56164059e+03 1.43384992e+03 -6.29995040e+03 | -5.56164059e+03 1.43384992e+03 -6.29995040e+03 20 -1.84861670e+03 4.73966223e+02 2.17170449e+03 | -1.84861670e+03 4.73966223e+02 2.17170449e+03 21 -5.27227730e+02 1.15535439e+03 -3.52822508e+02 | -5.27227730e+02 1.15535439e+03 -3.52822508e+02 22 -1.78807807e+04 4.06832101e+04 1.27082525e+04 | -1.78807807e+04 4.06832101e+04 1.27082525e+04 23 -8.13436991e+03 5.35849754e+04 -6.46224913e+04 | -8.13436991e+03 5.35849754e+04 -6.46224913e+04 24 1.54879110e+03 5.68665826e+02 -1.56930926e+03 | 1.54879110e+03 5.68665826e+02 -1.56930926e+03 25 -1.52270461e+01 2.90296092e+01 -5.42348994e+00 | -1.52270461e+01 2.90296092e+01 -5.42348994e+00 26 7.62381027e+00 8.57325551e+00 -2.32568274e+01 | 7.62381027e+00 8.57325551e+00 -2.32568274e+01 27 4.44509226e+00 6.97746704e+00 9.04536480e+00 | 4.44509226e+00 6.97746704e+00 9.04536480e+00 28 -5.16491897e+05 -2.88447414e+05 -3.25582154e+05 | -5.16491897e+05 -2.88447414e+05 -3.25582154e+05 29 5.16571243e+05 2.88445709e+05 3.25644778e+05 | 5.16571243e+05 2.88445709e+05 3.25644778e+05 30 -4.98667157e+03 -9.48232473e+03 -3.76009952e+03 | -4.98667157e+03 -9.48232473e+03 -3.76009952e+03 31 1.06155954e+04 8.16665227e+03 1.00799943e+04 | 1.06155954e+04 8.16665227e+03 1.00799943e+04 32 -1.78208131e+03 -1.01959424e+03 -2.18542247e+03 | -1.78208131e+03 -1.01959424e+03 -2.18542247e+03 33 4.57377937e+03 -2.39001678e+03 9.65323329e+02 | 4.57377937e+03 -2.39001678e+03 9.65323329e+02 34 4.69714526e+03 -2.40476408e+03 9.10401102e+02 | 4.69714526e+03 -2.40476408e+03 9.10401102e+02 35 -2.92796587e+03 -1.02963608e+02 -2.24260249e+03 | -2.92796587e+03 -1.02963608e+02 -2.24260249e+03 36 -1.71723060e+02 -1.32466362e+02 -1.89098417e+02 | -1.71723060e+02 -1.32466362e+02 -1.89098417e+02 37 1.90182961e+02 1.25225092e+02 1.91428770e+02 | 1.90182961e+02 1.25225092e+02 1.91428770e+02 38 -2.79697862e+03 3.43033473e+03 1.20054086e+03 | -2.79697862e+03 3.43033473e+03 1.20054086e+03 39 -6.34189419e+00 -1.38456040e+00 5.58815366e+00 | -6.34189419e+00 -1.38456040e+00 5.58815366e+00 40 -3.78887904e+02 -8.16876674e+02 -6.39635479e+02 | -3.78887904e+02 -8.16876674e+02 -6.39635479e+02 41 2.68607486e+02 9.39043866e+02 4.97915493e+02 | 2.68607486e+02 9.39043866e+02 4.97915493e+02 42 -7.79595760e+03 7.96674006e+03 7.13860457e+03 | -7.79595760e+03 7.96674006e+03 7.13860457e+03 43 3.64523958e+01 2.44168885e+01 -8.57724538e-01 | 3.64523958e+01 2.44168885e+01 -8.57724538e-01 44 8.02381620e+01 -1.31943016e+02 1.28340658e+02 | 8.02381620e+01 -1.31943016e+02 1.28340658e+02 45 2.57143612e+01 1.75215685e+01 1.44752996e+01 | 2.57143612e+01 1.75215685e+01 1.44752996e+01 46 2.76095007e+03 -6.02430129e+02 3.50153440e+03 | 2.76095007e+03 -6.02430129e+02 3.50153440e+03 47 -3.39453575e+04 -1.41380551e+05 1.28400635e+05 | -3.39453575e+04 -1.41380551e+05 1.28400635e+05 48 -7.28977804e+05 8.07090150e+05 4.41193370e+04 | -7.28977804e+05 8.07090150e+05 4.41193370e+04 49 6.15311897e+03 -3.55425971e+03 -2.46772273e+03 | 6.15311897e+03 -3.55425971e+03 -2.46772273e+03 50 8.16064379e+03 -5.35483477e+04 6.46519980e+04 | 8.16064379e+03 -5.35483477e+04 6.46519980e+04 51 -1.68492729e+01 2.21430894e+01 -3.15207526e+01 | -1.68492729e+01 2.21430894e+01 -3.15207526e+01 52 -2.98503761e+02 -5.07335431e+02 1.09057373e+02 | -2.98503761e+02 -5.07335431e+02 1.09057373e+02 53 -3.07865344e+02 7.54407839e+01 7.36589686e+02 | -3.07865344e+02 7.54407839e+01 7.36589686e+02 54 -6.28928880e+03 3.66921617e+03 2.22913036e+03 | -6.28928880e+03 3.66921617e+03 2.22913036e+03 55 1.76178721e+01 5.79043981e+01 2.92453141e+01 | 1.76178721e+01 5.79043981e+01 2.92453141e+01 56 8.91159860e+02 -4.38420674e+02 -6.28203109e+02 | 8.91159860e+02 -4.38420674e+02 -6.28203109e+02 57 1.46031381e+02 -4.98588771e+02 -4.43494488e+02 | 1.46031381e+02 -4.98588771e+02 -4.43494488e+02 58 5.47582731e+01 -5.50704316e+01 6.83119688e+01 | 5.47582731e+01 -5.50704316e+01 6.83119688e+01 59 1.08835112e+01 9.02105312e+00 9.89540633e+00 | 1.08835112e+01 9.02105312e+00 9.89540633e+00 60 3.27271462e+04 1.40121953e+05 -1.29157641e+05 | 3.27271462e+04 1.40121953e+05 -1.29157641e+05 61 1.33421284e+03 1.16004183e+03 8.79253944e+02 | 1.33421284e+03 1.16004183e+03 8.79253944e+02 62 8.54338057e+01 9.27726632e+02 -2.43790111e+02 | 8.54338057e+01 9.27726632e+02 -2.43790111e+02 63 2.18932664e+02 1.09162756e+02 1.80241150e+02 | 2.18932664e+02 1.09162756e+02 1.80241150e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [43, 38, 10, 32, 47, 24, 27, 16, 33, 57, 2, 31, 54, 25, 15, 14, 7, 26, 36, 55, 56, 41, 34, 59, 5, 13, 17, 6, 49, 37, 58, 11, 3, 8, 22, 48, 18, 29, 1, 42, 44, 21, 39, 0, 40, 46, 45, 4, 35, 28, 52, 61, 50, 63, 12, 19, 20, 9, 30, 23, 62, 51, 60, 53] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 44424.16874761766 V(r_1,...,r_N) = 44424.168747617645 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.48752272e+01 -1.83068362e+01 -3.19712030e+01 | -1.48752272e+01 -1.83068362e+01 -3.19712030e+01 1 -4.93930578e+01 -1.45285713e+02 -6.70406315e+02 | -4.93930578e+01 -1.45285713e+02 -6.70406315e+02 2 -2.55454624e+03 -3.89543830e+03 -3.36597265e+03 | -2.55454624e+03 -3.89543830e+03 -3.36597265e+03 3 2.64252620e+03 3.77138911e+03 3.24236471e+03 | 2.64252620e+03 3.77138911e+03 3.24236471e+03 4 1.72414180e+02 -1.71607665e+02 2.28536276e+02 | 1.72414180e+02 -1.71607665e+02 2.28536276e+02 5 6.31408324e+01 5.48516343e+00 2.18227377e+01 | 6.31408324e+01 5.48516343e+00 2.18227377e+01 6 -1.90444903e+02 3.10622489e+02 4.45358212e+02 | -1.90444903e+02 3.10622489e+02 4.45358212e+02 7 -5.02422197e+01 -1.91190422e+02 1.10602139e+02 | -5.02422197e+01 -1.91190422e+02 1.10602139e+02 8 5.79426312e-01 3.93593892e+00 4.09519409e+00 | 5.79426312e-01 3.93593892e+00 4.09519409e+00 9 1.26491427e+05 -7.87373943e+04 -8.24666792e+04 | 1.26491427e+05 -7.87373943e+04 -8.24666792e+04 10 -9.88057584e+01 -1.31825518e+02 -6.80738140e+01 | -9.88057584e+01 -1.31825518e+02 -6.80738140e+01 11 1.00751646e+02 1.26481997e+02 7.09389081e+01 | 1.00751646e+02 1.26481997e+02 7.09389081e+01 12 -2.63602960e+04 -2.68364934e+04 -2.10190567e+04 | -2.63602960e+04 -2.68364934e+04 -2.10190567e+04 13 2.63526146e+04 2.68442581e+04 2.10218975e+04 | 2.63526146e+04 2.68442581e+04 2.10218975e+04 14 -1.26474488e+05 7.87559970e+04 8.24543376e+04 | -1.26474488e+05 7.87559970e+04 8.24543376e+04 15 -1.02739665e+04 -1.08514821e+04 5.09743755e+03 | -1.02739665e+04 -1.08514821e+04 5.09743755e+03 16 -1.06676610e+02 -4.90695799e+01 -1.02830968e+02 | -1.06676610e+02 -4.90695799e+01 -1.02830968e+02 17 2.98023123e+02 -1.81984856e+02 -3.15179128e+02 | 2.98023123e+02 -1.81984856e+02 -3.15179128e+02 18 -1.71154281e+00 -2.58024474e+00 1.72592690e+00 | -1.71154281e+00 -2.58024474e+00 1.72592690e+00 19 -1.74298169e+02 3.16883291e+02 -3.43561091e+02 | -1.74298169e+02 3.16883291e+02 -3.43561091e+02 20 1.13932178e+01 2.85974918e+02 4.32601445e+01 | 1.13932178e+01 2.85974918e+02 4.32601445e+01 21 -1.26532361e+01 -6.29651974e+01 -3.39929755e+00 | -1.26532361e+01 -6.29651974e+01 -3.39929755e+00 22 -3.01554091e+02 1.21450483e+02 3.14201876e+02 | -3.01554091e+02 1.21450483e+02 3.14201876e+02 23 8.09431980e+01 1.42623897e+02 8.52423718e+01 | 8.09431980e+01 1.42623897e+02 8.52423718e+01 24 -1.35474561e+00 -3.60632587e+00 5.44743192e+00 | -1.35474561e+00 -3.60632587e+00 5.44743192e+00 25 -4.11634820e+04 7.82701640e+04 -1.59011415e+05 | -4.11634820e+04 7.82701640e+04 -1.59011415e+05 26 -2.18220515e+02 -2.20034370e+02 -3.20579889e+02 | -2.18220515e+02 -2.20034370e+02 -3.20579889e+02 27 2.14244283e+02 2.15238429e+02 3.25809274e+02 | 2.14244283e+02 2.15238429e+02 3.25809274e+02 28 5.14271880e+04 -6.74096718e+04 1.53921744e+05 | 5.14271880e+04 -6.74096718e+04 1.53921744e+05 29 1.27016118e+04 -7.96099990e+03 -3.12069598e+03 | 1.27016118e+04 -7.96099990e+03 -3.12069598e+03 30 2.08906184e+02 -3.05351646e+02 2.76835417e+02 | 2.08906184e+02 -3.05351646e+02 2.76835417e+02 31 8.20340888e+00 9.13830716e+00 2.25294152e+00 | 8.20340888e+00 9.13830716e+00 2.25294152e+00 32 4.32068457e+00 4.71031758e+00 -1.00579789e+00 | 4.32068457e+00 4.71031758e+00 -1.00579789e+00 33 -9.88789016e+00 1.01737035e+01 -7.69171913e+00 | -9.88789016e+00 1.01737035e+01 -7.69171913e+00 34 1.02464968e+01 2.31701696e+00 3.58971855e+01 | 1.02464968e+01 2.31701696e+00 3.58971855e+01 35 1.93512312e+02 2.54792320e+03 -8.90010133e+02 | 1.93512312e+02 2.54792320e+03 -8.90010133e+02 36 7.49252203e+00 -9.55370614e+00 -2.60072033e+00 | 7.49252203e+00 -9.55370614e+00 -2.60072033e+00 37 7.38740424e+00 6.46363612e+00 -1.20575288e-01 | 7.38740424e+00 6.46363612e+00 -1.20575288e-01 38 3.14371640e+00 2.04706473e+00 -2.47958332e+00 | 3.14371640e+00 2.04706473e+00 -2.47958332e+00 39 -8.12071099e-01 -9.77944851e-01 -2.02383875e+00 | -8.12071099e-01 -9.77944851e-01 -2.02383875e+00 40 -1.06267877e+01 5.71712770e+00 -1.87384989e+00 | -1.06267877e+01 5.71712770e+00 -1.87384989e+00 41 -1.18785268e+03 4.11676296e+02 -6.69354868e+03 | -1.18785268e+03 4.11676296e+02 -6.69354868e+03 42 -1.37210322e+01 -2.68155833e+00 -4.32015841e+00 | -1.37210322e+01 -2.68155833e+00 -4.32015841e+00 43 6.44036136e+00 2.47368948e+00 5.94794253e+00 | 6.44036136e+00 2.47368948e+00 5.94794253e+00 44 -3.49706984e+02 -1.67008236e+03 6.42473974e+03 | -3.49706984e+02 -1.67008236e+03 6.42473974e+03 45 1.53957141e+03 1.26948386e+03 2.65283326e+02 | 1.53957141e+03 1.26948386e+03 2.65283326e+02 46 1.04299292e+02 -2.64139319e+03 8.10340132e+02 | 1.04299292e+02 -2.64139319e+03 8.10340132e+02 47 -1.79231397e+00 -3.66011119e-01 -4.38162956e+00 | -1.79231397e+00 -3.66011119e-01 -4.38162956e+00 48 -5.48777354e+02 -7.91035938e+02 1.52114275e+02 | -5.48777354e+02 -7.91035938e+02 1.52114275e+02 49 5.29957094e+02 7.57110259e+02 -1.68421946e+02 | 5.29957094e+02 7.57110259e+02 -1.68421946e+02 50 -4.59061191e+02 -5.36717417e+02 -2.76870403e+02 | -4.59061191e+02 -5.36717417e+02 -2.76870403e+02 51 -3.40228413e+01 8.71919837e+02 -9.97260621e+00 | -3.40228413e+01 8.71919837e+02 -9.97260621e+00 52 -3.32918132e+02 6.19082742e+01 2.30836192e+01 | -3.32918132e+02 6.19082742e+01 2.30836192e+01 53 4.25678324e+01 3.71098649e+01 3.85266305e+01 | 4.25678324e+01 3.71098649e+01 3.85266305e+01 54 -1.05136502e+01 1.31019975e+01 1.46338778e+01 | -1.05136502e+01 1.31019975e+01 1.46338778e+01 55 2.88835157e-01 -2.90851495e+00 -4.21333889e+00 | 2.88835157e-01 -2.90851495e+00 -4.21333889e+00 56 -1.31402866e+02 -2.22938170e+02 -3.16438401e+02 | -1.31402866e+02 -2.22938170e+02 -3.16438401e+02 57 -2.14218396e+02 1.42164341e+02 6.31823571e+02 | -2.14218396e+02 1.42164341e+02 6.31823571e+02 58 -1.23787728e+04 8.08827793e+03 2.75847701e+03 | -1.23787728e+04 8.08827793e+03 2.75847701e+03 59 -4.25890034e+00 -5.36448146e+00 -2.34637402e+00 | -4.25890034e+00 -5.36448146e+00 -2.34637402e+00 60 2.76180638e+01 -6.81021557e+01 3.44690704e+01 | 2.76180638e+01 -6.81021557e+01 3.44690704e+01 61 -4.79648570e+00 -2.05830190e+00 -3.03410824e+00 | -4.79648570e+00 -2.05830190e+00 -3.03410824e+00 62 4.90757036e+02 -2.82492814e+02 3.65211581e+02 | 4.90757036e+02 -2.82492814e+02 3.65211581e+02 63 -1.41962181e+00 -2.26080621e+00 -3.28238055e+00 | -1.41962181e+00 -2.26080621e+00 -3.28238055e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Am (Configuration in file "config-Am.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [5, 14, 3, 2, 34, 0, 19, 30, 44, 45, 35, 63, 38, 46, 1, 22, 58, 18, 17, 6, 59, 41, 15, 50, 25, 24, 31, 52, 42, 62, 7, 26, 54, 48, 4, 10, 49, 53, 12, 57, 43, 21, 28, 40, 8, 9, 13, 56, 33, 36, 23, 61, 27, 37, 32, 60, 47, 39, 16, 20, 55, 51, 29, 11] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 542666.7156071336 V(r_1,...,r_N) = 542666.7156071328 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.11159741e+03 -9.21456527e+02 -1.18453959e+04 | -6.11159741e+03 -9.21456527e+02 -1.18453959e+04 1 5.79069623e+03 8.04864555e+02 1.15767737e+04 | 5.79069623e+03 8.04864555e+02 1.15767737e+04 2 2.26192538e+02 4.84777821e+01 -1.60324445e+02 | 2.26192538e+02 4.84777821e+01 -1.60324445e+02 3 -3.57201553e+03 -3.11007805e+03 2.59391013e+03 | -3.57201553e+03 -3.11007805e+03 2.59391013e+03 4 -6.18886832e+05 -1.82621925e+05 9.08521396e+04 | -6.18886832e+05 -1.82621925e+05 9.08521396e+04 5 6.07093522e+05 1.54548352e+05 -9.52160265e+04 | 6.07093522e+05 1.54548352e+05 -9.52160265e+04 6 -2.56579925e+02 5.26364251e+01 1.17246622e+02 | -2.56579925e+02 5.26364251e+01 1.17246622e+02 7 -3.32892358e+02 -6.30856007e+02 -4.09212762e+01 | -3.32892358e+02 -6.30856007e+02 -4.09212762e+01 8 -1.18439847e+04 -2.92168804e+03 -2.98975534e+03 | -1.18439847e+04 -2.92168804e+03 -2.98975534e+03 9 -1.68324339e+05 -4.08052484e+05 1.58621491e+05 | -1.68324339e+05 -4.08052484e+05 1.58621491e+05 10 1.79313008e+05 4.11229150e+05 -1.56362740e+05 | 1.79313008e+05 4.11229150e+05 -1.56362740e+05 11 2.64666333e+02 1.51396183e+02 1.28713792e+02 | 2.64666333e+02 1.51396183e+02 1.28713792e+02 12 5.81390770e+02 -4.21844407e+02 5.57740851e+02 | 5.81390770e+02 -4.21844407e+02 5.57740851e+02 13 5.03106096e+02 -4.61845476e+02 -1.92220144e+02 | 5.03106096e+02 -4.61845476e+02 -1.92220144e+02 14 1.06964174e+04 2.92034071e+04 9.06803727e+02 | 1.06964174e+04 2.92034071e+04 9.06803727e+02 15 -1.95731111e+04 -2.17970515e+05 2.50971463e+05 | -1.95731111e+04 -2.17970515e+05 2.50971463e+05 16 -6.57949273e+01 -1.84043759e+01 -6.64557436e+01 | -6.57949273e+01 -1.84043759e+01 -6.64557436e+01 17 -3.93881568e+03 -3.08574983e+03 7.59245830e+02 | -3.93881568e+03 -3.08574983e+03 7.59245830e+02 18 2.13876187e+03 4.13112557e+03 -4.46763200e+03 | 2.13876187e+03 4.13112557e+03 -4.46763200e+03 19 1.05923469e+03 1.28802634e+03 1.11856504e+03 | 1.05923469e+03 1.28802634e+03 1.11856504e+03 20 5.36891336e+02 -1.92900676e+03 1.54382587e+03 | 5.36891336e+02 -1.92900676e+03 1.54382587e+03 21 5.63687486e+05 -1.24192536e+06 -1.97721161e+06 | 5.63687486e+05 -1.24192536e+06 -1.97721161e+06 22 -2.08940853e+02 -1.00171800e+02 -6.57395199e+01 | -2.08940853e+02 -1.00171800e+02 -6.57395199e+01 23 1.43129259e+02 1.07797712e+02 1.13727434e+02 | 1.43129259e+02 1.07797712e+02 1.13727434e+02 24 2.71390614e+03 1.21888643e+03 -3.75716949e+03 | 2.71390614e+03 1.21888643e+03 -3.75716949e+03 25 -6.04660526e+03 -2.32567457e+03 6.24144972e+03 | -6.04660526e+03 -2.32567457e+03 6.24144972e+03 26 1.87062694e+03 1.18376344e+02 -8.62212807e+03 | 1.87062694e+03 1.18376344e+02 -8.62212807e+03 27 5.07692586e+03 4.22221897e+03 3.31376592e+03 | 5.07692586e+03 4.22221897e+03 3.31376592e+03 28 1.45602190e+04 2.15909989e+05 -2.55185650e+05 | 1.45602190e+04 2.15909989e+05 -2.55185650e+05 29 4.70023114e+03 2.95673615e+03 3.33201966e+03 | 4.70023114e+03 2.95673615e+03 3.33201966e+03 30 -4.73973563e+03 -1.82943792e+04 -2.04174233e+04 | -4.73973563e+03 -1.82943792e+04 -2.04174233e+04 31 1.33272206e+04 2.66139758e+04 1.48147685e+04 | 1.33272206e+04 2.66139758e+04 1.48147685e+04 32 -2.41013198e+01 -1.67577552e+00 3.42571601e+00 | -2.41013198e+01 -1.67577552e+00 3.42571601e+00 33 -1.10120440e+03 8.72088929e+03 1.16785112e+03 | -1.10120440e+03 8.72088929e+03 1.16785112e+03 34 -2.88208255e+02 -1.27883682e+03 -1.26881740e+03 | -2.88208255e+02 -1.27883682e+03 -1.26881740e+03 35 5.02942172e+02 1.35836568e+03 9.44287044e+02 | 5.02942172e+02 1.35836568e+03 9.44287044e+02 36 8.33732420e+02 -9.03951733e+03 -2.99763750e+02 | 8.33732420e+02 -9.03951733e+03 -2.99763750e+02 37 2.46602548e+01 7.07780112e-02 3.30517354e+01 | 2.46602548e+01 7.07780112e-02 3.30517354e+01 38 -1.06137316e+03 -2.48213169e+03 -1.80996617e+03 | -1.06137316e+03 -2.48213169e+03 -1.80996617e+03 39 8.27728641e+02 2.47041801e+03 1.87973080e+03 | 8.27728641e+02 2.47041801e+03 1.87973080e+03 40 1.63361332e+03 -1.44225761e+03 3.32964596e+03 | 1.63361332e+03 -1.44225761e+03 3.32964596e+03 41 -6.09319870e+05 1.92588551e+05 8.26495876e+04 | -6.09319870e+05 1.92588551e+05 8.26495876e+04 42 3.17041540e+02 -6.29648982e+02 7.11071423e+02 | 3.17041540e+02 -6.29648982e+02 7.11071423e+02 43 3.10792555e+03 -1.57091468e+03 -3.00374501e+03 | 3.10792555e+03 -1.57091468e+03 -3.00374501e+03 44 6.09678843e+05 -1.94081087e+05 -8.23846178e+04 | 6.09678843e+05 -1.94081087e+05 -8.23846178e+04 45 5.53487805e+01 5.27104070e+01 6.54810202e+01 | 5.53487805e+01 5.27104070e+01 6.54810202e+01 46 -6.99505049e+02 1.14185299e+03 -2.28269484e+02 | -6.99505049e+02 1.14185299e+03 -2.28269484e+02 47 -1.38763855e+03 -1.33257609e+03 1.56187946e+03 | -1.38763855e+03 -1.33257609e+03 1.56187946e+03 48 -3.76762175e+02 -1.06499861e+02 -2.17540723e+01 | -3.76762175e+02 -1.06499861e+02 -2.17540723e+01 49 9.28721700e+03 -1.59689451e+04 -7.74653129e+03 | 9.28721700e+03 -1.59689451e+04 -7.74653129e+03 50 -6.29220092e+05 1.30104201e+06 1.92783711e+06 | -6.29220092e+05 1.30104201e+06 1.92783711e+06 51 -3.42419397e+03 1.40006536e+04 1.39564685e+04 | -3.42419397e+03 1.40006536e+04 1.39564685e+04 52 -1.69790295e+02 -7.50595247e+01 -1.55816768e+01 | -1.69790295e+02 -7.50595247e+01 -1.55816768e+01 53 1.78289902e+01 9.24797631e+01 3.33237637e+02 | 1.78289902e+01 9.24797631e+01 3.33237637e+02 54 -9.33513621e+03 1.61979287e+04 7.89789356e+03 | -9.33513621e+03 1.61979287e+04 7.89789356e+03 55 -1.06707484e-01 2.00125624e+00 3.53588445e+00 | -1.06707484e-01 2.00125624e+00 3.53588445e+00 56 6.08058854e+04 -8.06305744e+04 4.13528647e+04 | 6.08058854e+04 -8.06305744e+04 4.13528647e+04 57 1.01865193e+04 -2.52775020e+04 -6.35642096e+04 | 1.01865193e+04 -2.52775020e+04 -6.35642096e+04 58 -2.41834673e+04 -2.56336838e+04 -1.85486400e+04 | -2.41834673e+04 -2.56336838e+04 -1.85486400e+04 59 2.67462309e+04 2.70684868e+04 1.72064201e+04 | 2.67462309e+04 2.70684868e+04 1.72064201e+04 60 -2.58734875e+03 2.49703653e+03 9.59274109e+02 | -2.58734875e+03 2.49703653e+03 9.59274109e+02 61 1.03606416e+03 6.47143335e+02 9.62072943e+02 | 1.03606416e+03 6.47143335e+02 9.62072943e+02 62 -3.90455052e+04 -2.64187959e+04 4.08829208e+04 | -3.90455052e+04 -2.64187959e+04 4.08829208e+04 63 2.67803325e+04 5.02751325e+04 2.41916170e+04 | 2.67803325e+04 5.02751325e+04 2.41916170e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ar (Configuration in file "config-Ar.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 23, 33, 0, 37, 22, 24, 27, 57, 18, 63, 59, 53, 55, 30, 16, 15, 26, 9, 51, 36, 48, 5, 1, 6, 46, 17, 7, 62, 42, 14, 54, 58, 2, 56, 44, 20, 4, 43, 45, 60, 61, 29, 38, 35, 39, 25, 50, 21, 52, 47, 19, 49, 12, 31, 13, 34, 8, 32, 11, 40, 41, 28, 10] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 30.38355505274488 V(r_1,...,r_N) = 30.383555052744864 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.72611597e-03 1.23146501e-02 7.90353071e-03 | 5.72611597e-03 1.23146501e-02 7.90353071e-03 1 -5.89091952e+01 -1.08331026e+02 9.71863420e+01 | -5.89091952e+01 -1.08331026e+02 9.71863420e+01 2 5.62279407e+01 1.07029478e+02 -9.85165183e+01 | 5.62279407e+01 1.07029478e+02 -9.85165183e+01 3 2.96379083e+00 1.27914429e+00 1.14901585e+00 | 2.96379083e+00 1.27914429e+00 1.14901585e+00 4 -2.20681802e+00 -1.53302455e+01 -9.20687253e+00 | -2.20681802e+00 -1.53302455e+01 -9.20687253e+00 5 2.20285632e+00 1.53659232e+01 9.20548128e+00 | 2.20285632e+00 1.53659232e+01 9.20548128e+00 6 -2.54820008e-01 4.25017212e-02 2.22200451e-01 | -2.54820008e-01 4.25017212e-02 2.22200451e-01 7 -4.00761546e-01 -5.38643128e-02 2.50872134e-01 | -4.00761546e-01 -5.38643128e-02 2.50872134e-01 8 -4.01039829e-03 3.49118513e-03 1.58702864e-02 | -4.01039829e-03 3.49118513e-03 1.58702864e-02 9 -1.37441222e+01 2.67901623e+01 -3.81487133e+01 | -1.37441222e+01 2.67901623e+01 -3.81487133e+01 10 3.06369169e-02 4.15663561e-02 -1.90497478e-02 | 3.06369169e-02 4.15663561e-02 -1.90497478e-02 11 -1.96054805e-02 9.14643824e-03 1.79010068e-02 | -1.96054805e-02 9.14643824e-03 1.79010068e-02 12 1.36953599e+01 -2.68146004e+01 3.81729320e+01 | 1.36953599e+01 -2.68146004e+01 3.81729320e+01 13 -6.84225618e-03 1.60605627e-02 2.78191366e-03 | -6.84225618e-03 1.60605627e-02 2.78191366e-03 14 -8.61525629e-02 -9.66413829e-02 -1.24660808e-01 | -8.61525629e-02 -9.66413829e-02 -1.24660808e-01 15 -3.27257992e+00 1.47564431e+00 -1.65266096e+00 | -3.27257992e+00 1.47564431e+00 -1.65266096e+00 16 1.06853272e-02 1.54266208e-03 1.13749922e-02 | 1.06853272e-02 1.54266208e-03 1.13749922e-02 17 -7.82824436e-01 1.11500745e+00 -5.63573440e-01 | -7.82824436e-01 1.11500745e+00 -5.63573440e-01 18 -2.39707708e-02 -2.60310661e-02 1.59308966e-02 | -2.39707708e-02 -2.60310661e-02 1.59308966e-02 19 -1.47271200e+00 1.62248775e+00 -2.81996540e+00 | -1.47271200e+00 1.62248775e+00 -2.81996540e+00 20 1.13398832e+00 -1.16748239e+00 2.74481464e-01 | 1.13398832e+00 -1.16748239e+00 2.74481464e-01 21 5.03672168e-02 4.34295401e-02 2.98228940e-02 | 5.03672168e-02 4.34295401e-02 2.98228940e-02 22 -1.91940496e-01 -2.60972189e-01 -1.77420905e-01 | -1.91940496e-01 -2.60972189e-01 -1.77420905e-01 23 2.14006999e-01 2.44500420e-01 1.73900360e-01 | 2.14006999e-01 2.44500420e-01 1.73900360e-01 24 -3.72041993e+00 -4.22697369e+00 -2.51706634e+00 | -3.72041993e+00 -4.22697369e+00 -2.51706634e+00 25 2.47905785e+00 5.25080046e+00 1.36057577e+00 | 2.47905785e+00 5.25080046e+00 1.36057577e+00 26 -1.79572926e-02 -1.14669511e-02 2.07195413e-02 | -1.79572926e-02 -1.14669511e-02 2.07195413e-02 27 -5.71235116e-03 -6.71332186e-03 2.58728960e-03 | -5.71235116e-03 -6.71332186e-03 2.58728960e-03 28 1.18102704e+00 -1.04577763e+00 1.12309866e+00 | 1.18102704e+00 -1.04577763e+00 1.12309866e+00 29 3.91839955e-02 1.80687519e-02 6.41378985e-02 | 3.91839955e-02 1.80687519e-02 6.41378985e-02 30 1.53261431e+00 -1.59271520e+00 2.81159804e+00 | 1.53261431e+00 -1.59271520e+00 2.81159804e+00 31 7.92977427e-04 -1.81865612e-02 -2.13683934e-03 | 7.92977427e-04 -1.81865612e-02 -2.13683934e-03 32 -4.28939531e-04 1.22104402e-03 1.23767591e-03 | -4.28939531e-04 1.22104402e-03 1.23767591e-03 33 -1.55307643e-01 -1.76006756e-01 2.10070919e-01 | -1.55307643e-01 -1.76006756e-01 2.10070919e-01 34 1.65258404e-01 1.93758862e-01 -2.10738542e-01 | 1.65258404e-01 1.93758862e-01 -2.10738542e-01 35 -1.19556124e+00 -3.56486310e+01 2.43519963e+01 | -1.19556124e+00 -3.56486310e+01 2.43519963e+01 36 6.37735921e-03 1.64081832e-02 1.18115307e-03 | 6.37735921e-03 1.64081832e-02 1.18115307e-03 37 -6.53217183e-03 5.48557899e-03 -2.47276671e-02 | -6.53217183e-03 5.48557899e-03 -2.47276671e-02 38 2.91634340e-02 -7.63770251e-04 -1.15396662e-02 | 2.91634340e-02 -7.63770251e-04 -1.15396662e-02 39 -1.18602624e-03 -8.16153468e-03 -1.94324955e-02 | -1.18602624e-03 -8.16153468e-03 -1.94324955e-02 40 3.06084485e-03 8.89981628e-03 4.96802238e-03 | 3.06084485e-03 8.89981628e-03 4.96802238e-03 41 -8.40844751e-01 3.57307020e-01 -5.87790009e-01 | -8.40844751e-01 3.57307020e-01 -5.87790009e-01 42 3.36417258e+00 -1.36321790e+00 1.76098923e+00 | 3.36417258e+00 -1.36321790e+00 1.76098923e+00 43 -1.72349399e-02 7.29957997e-04 -7.92091946e-03 | -1.72349399e-02 7.29957997e-04 -7.92091946e-03 44 7.75095216e-01 -3.83481161e-01 5.11848530e-01 | 7.75095216e-01 -3.83481161e-01 5.11848530e-01 45 3.92096877e-02 4.17595275e-02 6.90504753e-02 | 3.92096877e-02 4.17595275e-02 6.90504753e-02 46 4.30598986e-03 8.98442316e-03 1.01444874e-03 | 4.30598986e-03 8.98442316e-03 1.01444874e-03 47 -3.56346938e-01 -5.51721084e-01 3.55231187e-01 | -3.56346938e-01 -5.51721084e-01 3.55231187e-01 48 8.33215884e-03 -6.81391806e-03 -4.49168786e-03 | 8.33215884e-03 -6.81391806e-03 -4.49168786e-03 49 -6.26425913e+00 1.62221079e+00 -8.37689762e-01 | -6.26425913e+00 1.62221079e+00 -8.37689762e-01 50 9.47232766e-03 -9.04975251e-03 7.37408246e-03 | 9.47232766e-03 -9.04975251e-03 7.37408246e-03 51 -6.13837812e-01 9.79933033e-01 -4.44850074e-01 | -6.13837812e-01 9.79933033e-01 -4.44850074e-01 52 4.80494389e+00 -9.31956261e-01 1.28033694e+00 | 4.80494389e+00 -9.31956261e-01 1.28033694e+00 53 9.06222878e-03 -3.85587871e-03 -3.99896125e-02 | 9.06222878e-03 -3.85587871e-03 -3.99896125e-02 54 -6.94676371e+00 -2.66618797e+00 -4.93973563e+00 | -6.94676371e+00 -2.66618797e+00 -4.93973563e+00 55 6.96330198e+00 2.64990129e+00 4.92990303e+00 | 6.96330198e+00 2.64990129e+00 4.92990303e+00 56 2.13065051e+00 3.47320705e+01 -2.50856596e+01 | 2.13065051e+00 3.47320705e+01 -2.50856596e+01 57 7.26891700e-01 -2.45894698e+00 -4.53916379e+00 | 7.26891700e-01 -2.45894698e+00 -4.53916379e+00 58 -1.33184978e-02 -5.51891797e-03 4.16687570e-03 | -1.33184978e-02 -5.51891797e-03 4.16687570e-03 59 -1.16278309e-02 -9.20746375e-03 -1.00297180e-02 | -1.16278309e-02 -9.20746375e-03 -1.00297180e-02 60 1.78072197e+00 -1.21652896e+00 1.57630514e+00 | 1.78072197e+00 -1.21652896e+00 1.57630514e+00 61 2.83429240e-02 7.63986238e-03 8.81083549e-03 | 2.83429240e-02 7.63986238e-03 8.81083549e-03 62 -1.06704292e+00 3.44792545e+00 3.33776320e+00 | -1.06704292e+00 3.44792545e+00 3.33776320e+00 63 -5.66061720e-03 -1.27592235e-02 -1.93785743e-02 | -5.66061720e-03 -1.27592235e-02 -1.93785743e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = As (Configuration in file "config-As.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [28, 12, 62, 34, 61, 9, 32, 60, 41, 5, 31, 45, 1, 22, 43, 17, 48, 15, 24, 51, 23, 36, 13, 20, 18, 47, 63, 30, 0, 46, 27, 10, 6, 38, 3, 56, 21, 44, 33, 57, 53, 8, 59, 14, 37, 11, 29, 25, 16, 52, 55, 19, 49, 40, 58, 50, 35, 39, 54, 42, 7, 4, 2, 26] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 54660.68865305882 V(r_1,...,r_N) = 54660.68865305881 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.66682497e+00 2.08473444e+00 3.12192515e+00 | 2.66682497e+00 2.08473444e+00 3.12192515e+00 1 -3.06297270e+01 -2.36891254e+01 3.69554249e+01 | -3.06297270e+01 -2.36891254e+01 3.69554249e+01 2 2.13756856e+01 -1.77652150e+01 -2.80657548e+01 | 2.13756856e+01 -1.77652150e+01 -2.80657548e+01 3 -2.82484777e+01 6.70256428e+01 -1.01116287e+02 | -2.82484777e+01 6.70256428e+01 -1.01116287e+02 4 -2.27170392e-01 9.52440022e+00 4.08005570e+00 | -2.27170392e-01 9.52440022e+00 4.08005570e+00 5 -2.26783649e+01 -1.37457722e+01 2.52173026e+01 | -2.26783649e+01 -1.37457722e+01 2.52173026e+01 6 -4.48831726e+01 -2.17402872e+01 -5.76533814e+01 | -4.48831726e+01 -2.17402872e+01 -5.76533814e+01 7 5.26412416e+03 -5.64059854e+04 -2.04914320e+04 | 5.26412416e+03 -5.64059854e+04 -2.04914320e+04 8 -1.26305720e+02 -9.90282217e+01 -5.52731847e+01 | -1.26305720e+02 -9.90282217e+01 -5.52731847e+01 9 -3.87474642e+00 3.43929204e+01 7.94978425e+01 | -3.87474642e+00 3.43929204e+01 7.94978425e+01 10 -3.98324183e+03 -6.51450100e+03 -6.83592422e+03 | -3.98324183e+03 -6.51450100e+03 -6.83592422e+03 11 4.19097964e+03 6.44215330e+03 6.71014789e+03 | 4.19097964e+03 6.44215330e+03 6.71014789e+03 12 -1.00325378e+02 -4.09538236e+01 -9.40323962e+01 | -1.00325378e+02 -4.09538236e+01 -9.40323962e+01 13 9.13362539e+01 5.35066829e+01 9.31009807e+01 | 9.13362539e+01 5.35066829e+01 9.31009807e+01 14 1.35557174e+02 -6.90034118e+01 2.45781769e+01 | 1.35557174e+02 -6.90034118e+01 2.45781769e+01 15 -6.74737513e+03 1.27816980e+03 -9.55620339e+03 | -6.74737513e+03 1.27816980e+03 -9.55620339e+03 16 -3.33362823e+02 -2.20551094e+02 -2.05404459e+02 | -3.33362823e+02 -2.20551094e+02 -2.05404459e+02 17 -1.51216157e+02 8.63719166e+02 -4.18301547e+02 | -1.51216157e+02 8.63719166e+02 -4.18301547e+02 18 -1.90325701e+02 -2.76093817e+01 -7.68940636e+01 | -1.90325701e+02 -2.76093817e+01 -7.68940636e+01 19 1.46876698e+02 8.51051749e+01 7.66108709e+00 | 1.46876698e+02 8.51051749e+01 7.66108709e+00 20 4.16286609e+02 -5.89124581e+02 7.01506809e+02 | 4.16286609e+02 -5.89124581e+02 7.01506809e+02 21 -1.54197162e+04 1.10103443e+04 -2.64399328e+04 | -1.54197162e+04 1.10103443e+04 -2.64399328e+04 22 -1.04389876e+01 -1.46063236e+01 -3.90437669e+01 | -1.04389876e+01 -1.46063236e+01 -3.90437669e+01 23 -2.64904435e+03 2.78797707e+03 -1.03993333e+03 | -2.64904435e+03 2.78797707e+03 -1.03993333e+03 24 -6.46218179e+01 -6.65096987e+01 -2.09474919e+01 | -6.46218179e+01 -6.65096987e+01 -2.09474919e+01 25 2.63707909e+01 4.83683432e+01 4.47205180e+01 | 2.63707909e+01 4.83683432e+01 4.47205180e+01 26 -6.36984166e+03 -8.11560113e+03 -1.85306436e+04 | -6.36984166e+03 -8.11560113e+03 -1.85306436e+04 27 6.40033231e+03 8.12620460e+03 1.85230704e+04 | 6.40033231e+03 8.12620460e+03 1.85230704e+04 28 -9.49602937e+01 1.47450370e+02 1.22393238e+02 | -9.49602937e+01 1.47450370e+02 1.22393238e+02 29 6.09101885e+02 -2.91206458e+02 -4.70496026e+02 | 6.09101885e+02 -2.91206458e+02 -4.70496026e+02 30 2.03940818e+02 3.48610502e+01 -8.80694176e+01 | 2.03940818e+02 3.48610502e+01 -8.80694176e+01 31 1.81684654e+01 6.07978209e+01 2.48166849e+01 | 1.81684654e+01 6.07978209e+01 2.48166849e+01 32 5.32300277e+00 6.65937424e+00 -2.07928374e+00 | 5.32300277e+00 6.65937424e+00 -2.07928374e+00 33 -4.53884430e+04 -4.48430212e+04 2.75503819e+04 | -4.53884430e+04 -4.48430212e+04 2.75503819e+04 34 4.68822387e+04 4.40612880e+04 -2.80650052e+04 | 4.68822387e+04 4.40612880e+04 -2.80650052e+04 35 -1.47361222e+02 1.44141350e+02 -5.27732723e+02 | -1.47361222e+02 1.44141350e+02 -5.27732723e+02 36 -2.82955267e+04 -2.05804049e+04 -4.58524880e+04 | -2.82955267e+04 -2.05804049e+04 -4.58524880e+04 37 2.82968222e+04 2.05905592e+04 4.58423940e+04 | 2.82968222e+04 2.05905592e+04 4.58423940e+04 38 -1.31912894e+03 6.41089999e+02 6.93809061e+02 | -1.31912894e+03 6.41089999e+02 6.93809061e+02 39 8.36065791e-01 7.59396705e-01 -7.45930805e+00 | 8.36065791e-01 7.59396705e-01 -7.45930805e+00 40 -6.75259975e-01 9.25611602e+00 -1.42138234e+00 | -6.75259975e-01 9.25611602e+00 -1.42138234e+00 41 -1.38216043e+01 -1.23343167e+01 7.40689928e+00 | -1.38216043e+01 -1.23343167e+01 7.40689928e+00 42 6.71174312e+03 -1.26485835e+03 9.53601607e+03 | 6.71174312e+03 -1.26485835e+03 9.53601607e+03 43 1.99176730e+01 1.32790810e+01 4.04502603e+00 | 1.99176730e+01 1.32790810e+01 4.04502603e+00 44 -3.62047067e+03 -5.86929817e+03 -3.01174229e+03 | -3.62047067e+03 -5.86929817e+03 -3.01174229e+03 45 3.62215680e+03 5.86785375e+03 3.01497897e+03 | 3.62215680e+03 5.86785375e+03 3.01497897e+03 46 1.46880578e+02 -1.44587236e+02 5.13228930e+02 | 1.46880578e+02 -1.44587236e+02 5.13228930e+02 47 -2.32031590e+03 -2.12830160e+03 2.92145802e+03 | -2.32031590e+03 -2.12830160e+03 2.92145802e+03 48 -5.36345466e+03 5.65742256e+04 2.03596025e+04 | -5.36345466e+03 5.65742256e+04 2.03596025e+04 49 -6.60338013e+00 4.47300430e+00 -1.52770379e+00 | -6.60338013e+00 4.47300430e+00 -1.52770379e+00 50 2.67202180e+03 -2.79066889e+03 1.07461343e+03 | 2.67202180e+03 -2.79066889e+03 1.07461343e+03 51 -7.15243554e-01 -3.13988891e+00 -1.78389466e+00 | -7.15243554e-01 -3.13988891e+00 -1.78389466e+00 52 -1.83074027e+02 -3.49005176e+02 -3.20389203e+02 | -1.83074027e+02 -3.49005176e+02 -3.20389203e+02 53 -5.30268958e+03 -6.92154346e+03 5.35673488e+03 | -5.30268958e+03 -6.92154346e+03 5.35673488e+03 54 -1.51568031e+05 -2.02394079e+04 -1.64321157e+05 | -1.51568031e+05 -2.02394079e+04 -1.64321157e+05 55 1.51574419e+05 2.02307432e+04 1.64315447e+05 | 1.51574419e+05 2.02307432e+04 1.64315447e+05 56 1.52453064e+04 -1.11827239e+04 2.65824866e+04 | 1.52453064e+04 -1.11827239e+04 2.65824866e+04 57 -2.01159149e+02 1.08918720e+02 -1.62240888e+02 | -2.01159149e+02 1.08918720e+02 -1.62240888e+02 58 -6.36611317e+02 2.66266162e+02 4.49306629e+02 | -6.36611317e+02 2.66266162e+02 4.49306629e+02 59 1.48481918e+01 1.45416062e+01 2.00932982e+01 | 1.48481918e+01 1.45416062e+01 2.00932982e+01 60 2.51779949e+03 2.02555630e+03 -2.76021542e+03 | 2.51779949e+03 2.02555630e+03 -2.76021542e+03 61 -6.28287011e+00 -1.59255250e+00 -5.55166209e+00 | -6.28287011e+00 -1.59255250e+00 -5.55166209e+00 62 -4.30921666e+03 -1.98642183e+03 -1.42676629e+04 | -4.30921666e+03 -1.98642183e+03 -1.42676629e+04 63 9.81746847e+03 9.23763413e+03 9.21495274e+03 | 9.81746847e+03 9.23763413e+03 9.21495274e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = At (Configuration in file "config-At.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [55, 54, 16, 11, 23, 18, 37, 20, 44, 42, 43, 3, 28, 26, 52, 25, 2, 32, 5, 51, 7, 27, 41, 4, 56, 15, 13, 21, 12, 61, 59, 39, 17, 35, 60, 33, 49, 6, 57, 31, 48, 22, 9, 10, 8, 62, 63, 50, 40, 36, 47, 19, 14, 58, 1, 0, 24, 38, 53, 30, 34, 29, 45, 46] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 252330.4400832516 V(r_1,...,r_N) = 252330.44008325154 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.01186459e+02 -2.42938935e+02 -1.54737882e+02 | -3.01186459e+02 -2.42938935e+02 -1.54737882e+02 1 -1.36288943e+04 -1.27635622e+05 2.21621999e+05 | -1.36288943e+04 -1.27635622e+05 2.21621999e+05 2 -1.79936724e+01 1.58298427e+05 -2.48454083e+05 | -1.79936724e+01 1.58298427e+05 -2.48454083e+05 3 -2.76383296e+04 2.65105880e+04 -5.01073882e+04 | -2.76383296e+04 2.65105880e+04 -5.01073882e+04 4 1.36437429e+04 -3.06564432e+04 2.68068372e+04 | 1.36437429e+04 -3.06564432e+04 2.68068372e+04 5 -2.51402950e+02 -1.49648400e+03 1.79471688e+03 | -2.51402950e+02 -1.49648400e+03 1.79471688e+03 6 -1.30327873e+02 -1.41863596e+02 -6.52469506e+00 | -1.30327873e+02 -1.41863596e+02 -6.52469506e+00 7 7.29101868e+01 1.07544893e+02 6.41849122e+01 | 7.29101868e+01 1.07544893e+02 6.41849122e+01 8 -1.28143886e+02 -3.60717549e+01 -1.70604924e+02 | -1.28143886e+02 -3.60717549e+01 -1.70604924e+02 9 -3.00474111e+02 5.83298901e+02 -5.39254366e+02 | -3.00474111e+02 5.83298901e+02 -5.39254366e+02 10 -3.43457247e+01 -1.92223784e+02 -1.07572910e+02 | -3.43457247e+01 -1.92223784e+02 -1.07572910e+02 11 4.29720596e+05 -1.94016147e+05 -4.88327527e+05 | 4.29720596e+05 -1.94016147e+05 -4.88327527e+05 12 3.77098593e+02 -5.88003134e+02 6.83114247e+02 | 3.77098593e+02 -5.88003134e+02 6.83114247e+02 13 1.79770586e+04 -2.58001939e+04 -4.80667694e+04 | 1.79770586e+04 -2.58001939e+04 -4.80667694e+04 14 2.82178190e+04 -2.48584494e+04 4.84452760e+04 | 2.82178190e+04 -2.48584494e+04 4.84452760e+04 15 -1.24068314e+01 -8.12495812e+00 9.98743319e+00 | -1.24068314e+01 -8.12495812e+00 9.98743319e+00 16 -1.69789451e+02 -1.31181960e+02 -1.98781108e+01 | -1.69789451e+02 -1.31181960e+02 -1.98781108e+01 17 -2.89363407e+03 2.90258620e+03 -3.24331756e+03 | -2.89363407e+03 2.90258620e+03 -3.24331756e+03 18 -2.05781012e+03 -2.08091189e+03 -3.27519166e+03 | -2.05781012e+03 -2.08091189e+03 -3.27519166e+03 19 2.27949604e+03 2.74757234e+03 3.07135897e+03 | 2.27949604e+03 2.74757234e+03 3.07135897e+03 20 2.81238751e+03 -3.31389977e+03 3.45310190e+03 | 2.81238751e+03 -3.31389977e+03 3.45310190e+03 21 1.91484095e+04 -1.86520744e+04 -5.68843057e+04 | 1.91484095e+04 -1.86520744e+04 -5.68843057e+04 22 -3.77262637e+01 6.14622428e+00 8.19938351e-01 | -3.77262637e+01 6.14622428e+00 8.19938351e-01 23 -2.45307037e+02 2.01043212e+02 -1.32157008e+02 | -2.45307037e+02 2.01043212e+02 -1.32157008e+02 24 7.30723090e+00 -2.29323131e+01 -8.98434431e+01 | 7.30723090e+00 -2.29323131e+01 -8.98434431e+01 25 6.96554336e+04 -8.40908935e+04 -7.54580373e+04 | 6.96554336e+04 -8.40908935e+04 -7.54580373e+04 26 -2.71020116e+02 -2.44610968e+02 -3.75682324e+02 | -2.71020116e+02 -2.44610968e+02 -3.75682324e+02 27 3.19914893e+02 2.74763400e+02 3.32807712e+02 | 3.19914893e+02 2.74763400e+02 3.32807712e+02 28 -4.29672990e+05 1.94221713e+05 4.88405630e+05 | -4.29672990e+05 1.94221713e+05 4.88405630e+05 29 1.34437285e+02 -2.59539551e+02 -7.28686524e+01 | 1.34437285e+02 -2.59539551e+02 -7.28686524e+01 30 -6.96506654e+04 8.40626330e+04 7.55453788e+04 | -6.96506654e+04 8.40626330e+04 7.55453788e+04 31 -3.73230637e+02 3.48913067e+02 -3.47122673e+02 | -3.73230637e+02 3.48913067e+02 -3.47122673e+02 32 -3.98644304e+02 -4.06675553e+02 -2.61092234e+02 | -3.98644304e+02 -4.06675553e+02 -2.61092234e+02 33 -4.43248471e+04 -7.05474107e+04 1.12710023e+04 | -4.43248471e+04 -7.05474107e+04 1.12710023e+04 34 4.42172171e+04 7.17017323e+04 -1.19278906e+04 | 4.42172171e+04 7.17017323e+04 -1.19278906e+04 35 -4.51224895e+02 -5.63782896e+02 -1.55931703e+02 | -4.51224895e+02 -5.63782896e+02 -1.55931703e+02 36 4.52730210e+02 -7.89682429e+02 8.71111632e+02 | 4.52730210e+02 -7.89682429e+02 8.71111632e+02 37 1.10724704e+01 5.65286805e+00 1.18141354e+01 | 1.10724704e+01 5.65286805e+00 1.18141354e+01 38 -1.28758695e+03 -3.78328692e+02 -1.01639536e+03 | -1.28758695e+03 -3.78328692e+02 -1.01639536e+03 39 1.28630980e+03 3.66301914e+02 1.06726361e+03 | 1.28630980e+03 3.66301914e+02 1.06726361e+03 40 -1.54621551e+02 -2.86438995e+02 -1.28283516e+02 | -1.54621551e+02 -2.86438995e+02 -1.28283516e+02 41 -5.63187924e+03 1.96212427e+02 2.63560748e+03 | -5.63187924e+03 1.96212427e+02 2.63560748e+03 42 -1.28881910e+04 2.42963415e+04 4.53107834e+04 | -1.28881910e+04 2.42963415e+04 4.53107834e+04 43 7.66993793e+02 1.65057502e+03 2.73444386e+02 | 7.66993793e+02 1.65057502e+03 2.73444386e+02 44 -4.26056021e+01 -1.32151974e+02 -5.09144795e+01 | -4.26056021e+01 -1.32151974e+02 -5.09144795e+01 45 6.41698175e+01 8.65534377e+01 8.12548109e+01 | 6.41698175e+01 8.65534377e+01 8.12548109e+01 46 -1.37348420e+04 -6.74117550e+03 -7.17931517e+03 | -1.37348420e+04 -6.74117550e+03 -7.17931517e+03 47 1.36693881e+04 6.35491176e+03 8.03307494e+03 | 1.36693881e+04 6.35491176e+03 8.03307494e+03 48 -7.82191771e+00 2.86575781e+01 -3.78840013e+01 | -7.82191771e+00 2.86575781e+01 -3.78840013e+01 49 -6.79806597e+04 4.42879888e+04 -2.88003955e+04 | -6.79806597e+04 4.42879888e+04 -2.88003955e+04 50 -3.35402619e+04 4.13121127e+04 4.33536865e+04 | -3.35402619e+04 4.13121127e+04 4.33536865e+04 51 3.80546163e+02 1.54969579e+03 6.33738338e+02 | 3.80546163e+02 1.54969579e+03 6.33738338e+02 52 6.09246170e+04 -5.75836001e+04 9.95909443e+03 | 6.09246170e+04 -5.75836001e+04 9.95909443e+03 53 3.39527776e+03 1.25659234e+04 2.00473119e+04 | 3.39527776e+03 1.25659234e+04 2.00473119e+04 54 -1.85776858e+05 -1.76438689e+05 -2.83189088e+05 | -1.85776858e+05 -1.76438689e+05 -2.83189088e+05 55 1.85741152e+05 1.76471551e+05 2.83192466e+05 | 1.85741152e+05 1.76471551e+05 2.83192466e+05 56 1.46009191e+04 -2.35477320e+04 1.20972707e+04 | 1.46009191e+04 -2.35477320e+04 1.20972707e+04 57 2.20905488e+02 -5.70078730e+01 -2.28713897e+02 | 2.20905488e+02 -5.70078730e+01 -2.28713897e+02 58 -4.81262922e+02 -2.77805996e+01 -3.05740896e+02 | -4.81262922e+02 -2.77805996e+01 -3.05740896e+02 59 7.89108394e+02 3.54324168e+01 6.24746284e+02 | 7.89108394e+02 3.54324168e+01 6.24746284e+02 60 -9.20233263e+04 -2.34131605e+05 -1.84781771e+05 | -9.20233263e+04 -2.34131605e+05 -1.84781771e+05 61 9.24372737e+04 2.34416086e+05 1.84685996e+05 | 9.24372737e+04 2.34416086e+05 1.84685996e+05 62 3.19336520e+03 4.70903193e+02 -5.01942155e+02 | 3.19336520e+03 4.70903193e+02 -5.01942155e+02 63 2.26545034e+01 3.88106319e+01 1.33457511e+01 | 2.26545034e+01 3.88106319e+01 1.33457511e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Au (Configuration in file "config-Au.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [21, 20, 17, 19, 40, 43, 54, 57, 56, 24, 32, 51, 26, 55, 60, 16, 15, 2, 31, 3, 1, 0, 50, 63, 9, 28, 12, 37, 25, 61, 52, 18, 10, 41, 35, 34, 58, 27, 42, 59, 4, 33, 38, 5, 49, 48, 53, 62, 45, 44, 22, 11, 30, 46, 6, 13, 8, 7, 36, 39, 14, 29, 47, 23] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 169931.2349856983 V(r_1,...,r_N) = 169931.23498569836 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.21489856e+04 -2.67036200e+04 -1.58903515e+04 | -1.21489856e+04 -2.67036200e+04 -1.58903515e+04 1 1.17657101e+04 2.67040593e+04 1.60278394e+04 | 1.17657101e+04 2.67040593e+04 1.60278394e+04 2 2.71280170e+02 -2.03170354e+03 -1.10793905e+03 | 2.71280170e+02 -2.03170354e+03 -1.10793905e+03 3 1.22649458e+02 1.98441436e+03 9.41611004e+02 | 1.22649458e+02 1.98441436e+03 9.41611004e+02 4 -3.45023296e+04 -1.91988630e+04 -4.23654378e+04 | -3.45023296e+04 -1.91988630e+04 -4.23654378e+04 5 3.43760216e+04 1.92254159e+04 4.22822195e+04 | 3.43760216e+04 1.92254159e+04 4.22822195e+04 6 -4.15022724e+04 -2.40871476e+04 -2.60126943e+04 | -4.15022724e+04 -2.40871476e+04 -2.60126943e+04 7 4.14969060e+04 2.40803445e+04 2.59929062e+04 | 4.14969060e+04 2.40803445e+04 2.59929062e+04 8 -7.45069429e+02 -1.03643949e+03 -3.35851779e+03 | -7.45069429e+02 -1.03643949e+03 -3.35851779e+03 9 4.88171181e+02 1.07815944e+03 3.30905276e+03 | 4.88171181e+02 1.07815944e+03 3.30905276e+03 10 -5.38022554e+03 -4.82688905e+03 -2.34831214e+03 | -5.38022554e+03 -4.82688905e+03 -2.34831214e+03 11 6.32225884e+03 3.53909216e+03 1.31694921e+03 | 6.32225884e+03 3.53909216e+03 1.31694921e+03 12 2.57521640e+02 -5.15010914e+01 4.91440867e+01 | 2.57521640e+02 -5.15010914e+01 4.91440867e+01 13 1.46432300e+03 -9.09908065e+02 -9.44078853e+02 | 1.46432300e+03 -9.09908065e+02 -9.44078853e+02 14 -7.24181887e+02 -2.52047636e+02 -2.09378438e+03 | -7.24181887e+02 -2.52047636e+02 -2.09378438e+03 15 7.08692898e+02 1.61873947e+02 2.01820623e+03 | 7.08692898e+02 1.61873947e+02 2.01820623e+03 16 -7.43596093e+01 -1.75121181e+01 -2.48149620e+01 | -7.43596093e+01 -1.75121181e+01 -2.48149620e+01 17 -3.09884594e+02 2.00569009e+02 -3.52849164e+02 | -3.09884594e+02 2.00569009e+02 -3.52849164e+02 18 -5.72081664e+04 -2.02377140e+04 -6.01616603e+04 | -5.72081664e+04 -2.02377140e+04 -6.01616603e+04 19 3.75493374e+04 3.39451716e+04 3.64199842e+04 | 3.75493374e+04 3.39451716e+04 3.64199842e+04 20 3.47698799e+01 -2.58493110e+02 7.70465066e+02 | 3.47698799e+01 -2.58493110e+02 7.70465066e+02 21 1.19692574e+05 -1.99859669e+05 -9.97973800e+04 | 1.19692574e+05 -1.99859669e+05 -9.97973800e+04 22 -2.52804108e+02 -2.07391540e+02 -9.01261954e+01 | -2.52804108e+02 -2.07391540e+02 -9.01261954e+01 23 2.58010340e+02 2.00309449e+02 8.54399162e+01 | 2.58010340e+02 2.00309449e+02 8.54399162e+01 24 -7.23671455e+03 -2.40100418e+03 -2.31750938e+03 | -7.23671455e+03 -2.40100418e+03 -2.31750938e+03 25 7.38395050e+03 2.48212663e+03 1.96327928e+03 | 7.38395050e+03 2.48212663e+03 1.96327928e+03 26 -1.06867860e+03 -1.24409874e+03 -1.23263624e+03 | -1.06867860e+03 -1.24409874e+03 -1.23263624e+03 27 1.11991244e+03 1.31254069e+03 1.18504481e+03 | 1.11991244e+03 1.31254069e+03 1.18504481e+03 28 -9.44980286e+02 1.10630605e+03 8.94562074e+02 | -9.44980286e+02 1.10630605e+03 8.94562074e+02 29 1.30887973e+02 1.31964235e+02 1.98701793e+02 | 1.30887973e+02 1.31964235e+02 1.98701793e+02 30 1.95278642e+04 -1.37322247e+04 2.35908919e+04 | 1.95278642e+04 -1.37322247e+04 2.35908919e+04 31 -8.16269584e+02 2.52342462e+01 -6.90971211e+02 | -8.16269584e+02 2.52342462e+01 -6.90971211e+02 32 -9.34328612e+02 -3.94028713e+02 -6.93267952e+02 | -9.34328612e+02 -3.94028713e+02 -6.93267952e+02 33 7.58659138e+02 1.98701663e+02 -2.50708377e+02 | 7.58659138e+02 1.98701663e+02 -2.50708377e+02 34 2.71836999e+01 7.73976232e+01 -1.67108530e+01 | 2.71836999e+01 7.73976232e+01 -1.67108530e+01 35 -9.96078184e+02 9.13783575e+02 -7.35017521e+02 | -9.96078184e+02 9.13783575e+02 -7.35017521e+02 36 -4.48958782e+02 -7.15300728e+02 -5.85448503e+02 | -4.48958782e+02 -7.15300728e+02 -5.85448503e+02 37 8.87198175e+02 5.05823100e+02 1.17806350e+03 | 8.87198175e+02 5.05823100e+02 1.17806350e+03 38 -3.55587395e+02 1.00975514e+02 1.70814880e+02 | -3.55587395e+02 1.00975514e+02 1.70814880e+02 39 4.94454030e+01 2.36544517e+02 2.46268143e+02 | 4.94454030e+01 2.36544517e+02 2.46268143e+02 40 1.12039568e+02 -3.96997434e+01 4.08504017e+01 | 1.12039568e+02 -3.96997434e+01 4.08504017e+01 41 1.59486770e+04 -1.93373479e+04 -1.58494250e+04 | 1.59486770e+04 -1.93373479e+04 -1.58494250e+04 42 -1.07434682e+03 1.11015994e+03 -9.01987638e+00 | -1.07434682e+03 1.11015994e+03 -9.01987638e+00 43 3.64805015e+02 3.91666412e+02 2.38698028e+02 | 3.64805015e+02 3.91666412e+02 2.38698028e+02 44 2.69925981e+02 -5.89063359e+02 8.01703525e+02 | 2.69925981e+02 -5.89063359e+02 8.01703525e+02 45 2.39648108e+00 3.94881208e+00 -8.55803205e-01 | 2.39648108e+00 3.94881208e+00 -8.55803205e-01 46 -1.59521620e+04 1.70675510e+04 1.55377101e+04 | -1.59521620e+04 1.70675510e+04 1.55377101e+04 47 -1.37192480e+04 -2.13053182e+03 2.94228804e+03 | -1.37192480e+04 -2.13053182e+03 2.94228804e+03 48 -9.58592669e-01 1.74597631e+01 1.31312912e+01 | -9.58592669e-01 1.74597631e+01 1.31312912e+01 49 -7.18699548e+01 -4.02630513e+02 5.26513787e+01 | -7.18699548e+01 -4.02630513e+02 5.26513787e+01 50 -1.19306746e+05 2.00215400e+05 9.91951513e+04 | -1.19306746e+05 2.00215400e+05 9.91951513e+04 51 -5.42983410e+04 4.33197989e+03 -2.01678538e+04 | -5.42983410e+04 4.33197989e+03 -2.01678538e+04 52 -1.44164055e+02 1.60469891e+02 3.96292791e+01 | -1.44164055e+02 1.60469891e+02 3.96292791e+01 53 5.94587865e+00 1.63215218e-01 1.25344070e+01 | 5.94587865e+00 1.63215218e-01 1.25344070e+01 54 -8.14556086e+02 -3.28946932e+02 -4.70872898e+02 | -8.14556086e+02 -3.28946932e+02 -4.70872898e+02 55 3.50484518e+02 4.78913464e+02 9.47133578e+02 | 3.50484518e+02 4.78913464e+02 9.47133578e+02 56 1.34661128e+01 -9.00958404e+01 -8.16351110e+01 | 1.34661128e+01 -9.00958404e+01 -8.16351110e+01 57 1.39444915e+02 6.00640065e+01 2.04391430e+02 | 1.39444915e+02 6.00640065e+01 2.04391430e+02 58 -4.46562203e+03 -4.72264866e+03 -1.16110932e+03 | -4.46562203e+03 -4.72264866e+03 -1.16110932e+03 59 5.40674430e+03 4.70897290e+03 2.00724365e+03 | 5.40674430e+03 4.70897290e+03 2.00724365e+03 60 1.39160622e+04 3.32330775e+03 -2.03429903e+03 | 1.39160622e+04 3.32330775e+03 -2.03429903e+03 61 -3.30014180e+00 -1.25146769e+00 -2.46893753e+00 | -3.30014180e+00 -1.25146769e+00 -2.46893753e+00 62 -5.43079963e+05 -3.56281950e+05 -7.21357206e+05 | -5.43079963e+05 -3.56281950e+05 -7.21357206e+05 63 5.97357833e+05 3.52008858e+05 7.41530401e+05 | 5.97357833e+05 3.52008858e+05 7.41530401e+05 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = B (Configuration in file "config-B.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [11, 51, 37, 19, 12, 47, 61, 43, 53, 34, 27, 0, 4, 33, 46, 45, 32, 21, 24, 3, 31, 17, 57, 25, 18, 23, 59, 10, 49, 58, 40, 20, 16, 13, 9, 38, 56, 2, 35, 52, 30, 42, 41, 7, 62, 15, 14, 5, 63, 28, 55, 1, 39, 8, 60, 50, 36, 22, 29, 26, 54, 6, 44, 48] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -53.40744202325464 V(r_1,...,r_N) = -53.40744202325461 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.16501793e+00 2.02553686e+00 2.69914884e+00 | 1.16501793e+00 2.02553686e+00 2.69914884e+00 1 1.50618839e+00 -1.97241134e+00 -1.19633954e+00 | 1.50618839e+00 -1.97241134e+00 -1.19633954e+00 2 -2.14189396e+01 -1.22707079e+01 -9.41599015e-02 | -2.14189396e+01 -1.22707079e+01 -9.41599015e-02 3 2.15172123e+01 1.14494421e+01 2.85229041e+00 | 2.15172123e+01 1.14494421e+01 2.85229041e+00 4 -1.91315626e+00 2.77996806e+00 3.40762716e-01 | -1.91315626e+00 2.77996806e+00 3.40762716e-01 5 -1.64906169e+02 -1.36665306e+02 2.08868765e+02 | -1.64906169e+02 -1.36665306e+02 2.08868765e+02 6 1.46701881e+00 1.42887294e+00 -7.76636126e-01 | 1.46701881e+00 1.42887294e+00 -7.76636126e-01 7 3.02613736e+00 1.86829742e+00 -1.51256088e+00 | 3.02613736e+00 1.86829742e+00 -1.51256088e+00 8 -1.40521384e+02 -2.79283565e+02 -1.11790813e+02 | -1.40521384e+02 -2.79283565e+02 -1.11790813e+02 9 1.41549176e+02 2.84289180e+02 1.11109466e+02 | 1.41549176e+02 2.84289180e+02 1.11109466e+02 10 -2.76263267e+00 -2.34046178e+00 3.53395223e+00 | -2.76263267e+00 -2.34046178e+00 3.53395223e+00 11 -1.29832844e+00 6.76247535e-01 1.57927920e+00 | -1.29832844e+00 6.76247535e-01 1.57927920e+00 12 6.58076111e-01 2.55221294e+00 3.53608973e+00 | 6.58076111e-01 2.55221294e+00 3.53608973e+00 13 -3.87156187e+00 3.38079512e+00 -3.17794405e+00 | -3.87156187e+00 3.38079512e+00 -3.17794405e+00 14 1.52775140e+02 1.54098006e+02 -2.29580350e+02 | 1.52775140e+02 1.54098006e+02 -2.29580350e+02 15 4.62128778e-01 1.06487544e+00 3.99036648e-01 | 4.62128778e-01 1.06487544e+00 3.99036648e-01 16 8.40910538e-01 -9.63400201e-01 2.01107290e+00 | 8.40910538e-01 -9.63400201e-01 2.01107290e+00 17 4.95100129e+00 -5.39201794e+00 -5.05818289e+00 | 4.95100129e+00 -5.39201794e+00 -5.05818289e+00 18 1.52576296e+01 -1.15362662e+02 -9.14708519e+01 | 1.52576296e+01 -1.15362662e+02 -9.14708519e+01 19 -1.38784824e+01 1.12901142e+02 9.35226619e+01 | -1.38784824e+01 1.12901142e+02 9.35226619e+01 20 -1.89025862e+00 -4.58868465e-01 1.77742967e+00 | -1.89025862e+00 -4.58868465e-01 1.77742967e+00 21 -1.16517239e+02 -5.45281190e+01 9.76663577e+01 | -1.16517239e+02 -5.45281190e+01 9.76663577e+01 22 -2.86524493e+00 4.55007595e+00 6.29010963e+00 | -2.86524493e+00 4.55007595e+00 6.29010963e+00 23 -1.23814402e+01 3.85536005e+01 -4.67170644e+01 | -1.23814402e+01 3.85536005e+01 -4.67170644e+01 24 1.32321177e+00 1.40492784e-02 2.55883849e+00 | 1.32321177e+00 1.40492784e-02 2.55883849e+00 25 -8.81350428e+00 -8.95457228e+00 6.57333821e+00 | -8.81350428e+00 -8.95457228e+00 6.57333821e+00 26 5.79532688e+00 8.74237350e+00 -4.67430129e+00 | 5.79532688e+00 8.74237350e+00 -4.67430129e+00 27 -6.56079607e-01 -9.83347491e-01 2.76539705e-01 | -6.56079607e-01 -9.83347491e-01 2.76539705e-01 28 7.53809641e-01 2.11856504e+00 3.93751243e-01 | 7.53809641e-01 2.11856504e+00 3.93751243e-01 29 -3.91013650e+00 -2.36186178e+00 1.14030172e+00 | -3.91013650e+00 -2.36186178e+00 1.14030172e+00 30 9.56596910e+01 7.32279546e+00 -1.37020784e+02 | 9.56596910e+01 7.32279546e+00 -1.37020784e+02 31 2.00817077e+01 4.36933910e+01 3.81282707e+01 | 2.00817077e+01 4.36933910e+01 3.81282707e+01 32 1.77900494e+00 5.48044053e-01 -1.29927879e+00 | 1.77900494e+00 5.48044053e-01 -1.29927879e+00 33 1.28780844e+00 1.02182583e-01 7.35027051e-01 | 1.28780844e+00 1.02182583e-01 7.35027051e-01 34 -2.74226840e+00 1.04907479e+00 2.11218725e+00 | -2.74226840e+00 1.04907479e+00 2.11218725e+00 35 2.97620376e+00 -5.67180140e-01 7.53966586e-01 | 2.97620376e+00 -5.67180140e-01 7.53966586e-01 36 -2.41579139e+01 -1.57758616e+01 -1.77667355e+01 | -2.41579139e+01 -1.57758616e+01 -1.77667355e+01 37 2.27144424e+01 1.84087989e+01 1.52752664e+01 | 2.27144424e+01 1.84087989e+01 1.52752664e+01 38 1.96828993e+00 -1.16985183e+00 -8.40358306e-01 | 1.96828993e+00 -1.16985183e+00 -8.40358306e-01 39 8.99301877e-01 2.32509385e+00 -4.33122363e+00 | 8.99301877e-01 2.32509385e+00 -4.33122363e+00 40 1.80607208e+01 -1.62819220e+01 1.92974725e+01 | 1.80607208e+01 -1.62819220e+01 1.92974725e+01 41 -1.46004502e+00 -5.77996886e-01 -1.30882416e+00 | -1.46004502e+00 -5.77996886e-01 -1.30882416e+00 42 2.61904917e+00 -2.57205955e+00 3.33475414e+00 | 2.61904917e+00 -2.57205955e+00 3.33475414e+00 43 -3.82865638e+00 -1.18086649e+00 -2.33224610e+00 | -3.82865638e+00 -1.18086649e+00 -2.33224610e+00 44 3.89308171e-01 3.55214218e+00 -5.53202163e-01 | 3.89308171e-01 3.55214218e+00 -5.53202163e-01 45 -2.28682196e+00 -1.20350674e+00 -2.14095243e+00 | -2.28682196e+00 -1.20350674e+00 -2.14095243e+00 46 -4.25951904e-01 3.55149054e+00 -1.25843989e+00 | -4.25951904e-01 3.55149054e+00 -1.25843989e+00 47 1.49367914e+00 -4.33464675e-01 -4.10188693e+00 | 1.49367914e+00 -4.33464675e-01 -4.10188693e+00 48 1.81682251e+00 1.38865948e-03 -6.91285640e-02 | 1.81682251e+00 1.38865948e-03 -6.91285640e-02 49 1.56553762e+00 4.29509696e-01 8.25180295e-01 | 1.56553762e+00 4.29509696e-01 8.25180295e-01 50 1.22957729e+01 -4.09883404e+01 4.66071482e+01 | 1.22957729e+01 -4.09883404e+01 4.66071482e+01 51 2.02536268e+00 -2.01652859e+00 3.04060119e+00 | 2.02536268e+00 -2.01652859e+00 3.04060119e+00 52 4.21615757e-01 -2.54857194e+00 -3.70501475e-01 | 4.21615757e-01 -2.54857194e+00 -3.70501475e-01 53 1.13682938e+00 2.18699056e+00 -2.26697903e+00 | 1.13682938e+00 2.18699056e+00 -2.26697903e+00 54 2.08682886e+00 3.90480794e-01 4.80462065e-01 | 2.08682886e+00 3.90480794e-01 4.80462065e-01 55 -1.20062552e+00 -1.50202570e+00 -1.61886290e+00 | -1.20062552e+00 -1.50202570e+00 -1.61886290e+00 56 -1.33959910e+00 7.98819945e-03 3.29663459e+00 | -1.33959910e+00 7.98819945e-03 3.29663459e+00 57 7.32617318e-01 7.98378765e-01 -3.20482399e+00 | 7.32617318e-01 7.98378765e-01 -3.20482399e+00 58 -1.03476894e+00 -3.51346181e+00 6.85158201e-01 | -1.03476894e+00 -3.51346181e+00 6.85158201e-01 59 -1.60916665e+00 -9.91651462e-01 -9.60541311e-01 | -1.60916665e+00 -9.91651462e-01 -9.60541311e-01 60 -2.82817129e+00 1.40165659e-01 7.33603008e-01 | -2.82817129e+00 1.40165659e-01 7.33603008e-01 61 -1.09906826e+00 -1.47121085e+00 -1.74967415e+00 | -1.09906826e+00 -1.47121085e+00 -1.74967415e+00 62 5.37797698e-02 -2.61881839e-01 -1.22524988e+00 | 5.37797698e-02 -2.61881839e-01 -1.22524988e+00 63 -3.49474555e+00 -2.40747270e+00 -1.96602882e+00 | -3.49474555e+00 -2.40747270e+00 -1.96602882e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ba (Configuration in file "config-Ba.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [34, 60, 50, 40, 63, 8, 15, 18, 5, 28, 26, 62, 23, 38, 24, 6, 53, 30, 7, 27, 57, 47, 46, 12, 14, 51, 10, 19, 9, 41, 17, 39, 59, 58, 0, 49, 56, 42, 13, 31, 3, 29, 37, 61, 55, 48, 22, 21, 45, 35, 2, 25, 54, 16, 52, 44, 36, 20, 33, 32, 1, 43, 11, 4] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 12602508.369251274 V(r_1,...,r_N) = 12602508.36925128 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.18217890e+04 -5.08802080e+04 -4.42523329e+03 | -6.18217890e+04 -5.08802080e+04 -4.42523329e+03 1 -5.62099361e+06 -1.82737235e+07 1.05438770e+07 | -5.62099361e+06 -1.82737235e+07 1.05438770e+07 2 5.68171802e+06 1.83233996e+07 -1.05433086e+07 | 5.68171802e+06 1.83233996e+07 -1.05433086e+07 3 -2.62093764e+06 3.52286284e+06 -2.32723829e+06 | -2.62093764e+06 3.52286284e+06 -2.32723829e+06 4 -1.24622336e+04 -3.29107689e+04 -1.25263816e+04 | -1.24622336e+04 -3.29107689e+04 -1.25263816e+04 5 3.35105655e+06 -1.78225888e+06 -3.42366323e+06 | 3.35105655e+06 -1.78225888e+06 -3.42366323e+06 6 -2.38752299e+02 7.70317369e+03 -1.26475150e+04 | -2.38752299e+02 7.70317369e+03 -1.26475150e+04 7 7.66811738e+06 4.79985171e+04 -2.62563638e+06 | 7.66811738e+06 4.79985171e+04 -2.62563638e+06 8 -6.09956045e+05 -9.82494980e+05 -1.44788328e+06 | -6.09956045e+05 -9.82494980e+05 -1.44788328e+06 9 4.43368879e+05 1.01142070e+06 1.44760641e+06 | 4.43368879e+05 1.01142070e+06 1.44760641e+06 10 1.40647745e+05 9.70943596e+04 -1.12498100e+05 | 1.40647745e+05 9.70943596e+04 -1.12498100e+05 11 1.62483342e+03 1.13771658e+02 5.30533471e+02 | 1.62483342e+03 1.13771658e+02 5.30533471e+02 12 4.67518501e+04 -1.43260877e+05 9.27118754e+04 | 4.67518501e+04 -1.43260877e+05 9.27118754e+04 13 1.24599172e+07 -6.75979094e+06 -1.54750424e+07 | 1.24599172e+07 -6.75979094e+06 -1.54750424e+07 14 2.70169148e+06 -3.55175693e+06 2.23446239e+06 | 2.70169148e+06 -3.55175693e+06 2.23446239e+06 15 3.99869917e+03 -4.43243364e+03 -4.25894186e+03 | 3.99869917e+03 -4.43243364e+03 -4.25894186e+03 16 -8.37491804e+05 -1.13832291e+06 -6.02675584e+05 | -8.37491804e+05 -1.13832291e+06 -6.02675584e+05 17 8.39831734e+05 1.12652948e+06 5.93560666e+05 | 8.39831734e+05 1.12652948e+06 5.93560666e+05 18 -2.13308297e+05 -2.84973750e+05 -3.93121645e+05 | -2.13308297e+05 -2.84973750e+05 -3.93121645e+05 19 2.08356966e+05 2.97705394e+05 3.76889377e+05 | 2.08356966e+05 2.97705394e+05 3.76889377e+05 20 9.84232690e+03 -1.55518220e+05 -2.52283088e+05 | 9.84232690e+03 -1.55518220e+05 -2.52283088e+05 21 1.33129947e+05 7.01120487e+04 -1.43760523e+05 | 1.33129947e+05 7.01120487e+04 -1.43760523e+05 22 -6.12159997e+04 -1.83177298e+04 -2.00368879e+04 | -6.12159997e+04 -1.83177298e+04 -2.00368879e+04 23 4.82277426e+04 3.12606072e+04 2.85233454e+04 | 4.82277426e+04 3.12606072e+04 2.85233454e+04 24 4.11041369e+02 -4.95457250e+03 -1.08481456e+04 | 4.11041369e+02 -4.95457250e+03 -1.08481456e+04 25 2.32681205e+04 -4.93038948e+04 -8.26912217e+04 | 2.32681205e+04 -4.93038948e+04 -8.26912217e+04 26 -3.66890116e+05 -3.60358488e+03 -4.95090459e+05 | -3.66890116e+05 -3.60358488e+03 -4.95090459e+05 27 3.68855577e+05 5.44089663e+03 4.93248928e+05 | 3.68855577e+05 5.44089663e+03 4.93248928e+05 28 6.18137420e+03 -1.10290413e+04 6.06139832e+02 | 6.18137420e+03 -1.10290413e+04 6.06139832e+02 29 1.31467194e+05 -1.33615499e+05 -7.53052101e+04 | 1.31467194e+05 -1.33615499e+05 -7.53052101e+04 30 -3.40276277e+06 -1.49032071e+06 -4.19349937e+06 | -3.40276277e+06 -1.49032071e+06 -4.19349937e+06 31 -2.72333489e+04 2.10954843e+06 1.98484548e+06 | -2.72333489e+04 2.10954843e+06 1.98484548e+06 32 -5.14181035e+05 -5.23603366e+05 -4.95105997e+05 | -5.14181035e+05 -5.23603366e+05 -4.95105997e+05 33 5.84644699e+05 4.75038690e+05 4.16080825e+05 | 5.84644699e+05 4.75038690e+05 4.16080825e+05 34 -3.35612142e+06 1.79294663e+06 3.47028910e+06 | -3.35612142e+06 1.79294663e+06 3.47028910e+06 35 -2.48557833e+06 -1.79539547e+06 1.73879027e+06 | -2.48557833e+06 -1.79539547e+06 1.73879027e+06 36 3.97138689e+03 -1.21601839e+04 5.26304908e+03 | 3.97138689e+03 -1.21601839e+04 5.26304908e+03 37 -8.29660701e+04 -3.31473897e+04 6.45382872e+04 | -8.29660701e+04 -3.31473897e+04 6.45382872e+04 38 -9.04546116e+04 4.25399997e+04 8.97584144e+04 | -9.04546116e+04 4.25399997e+04 8.97584144e+04 39 -5.85116424e+06 -5.36809495e+06 3.31198809e+06 | -5.85116424e+06 -5.36809495e+06 3.31198809e+06 40 -8.10929407e+05 -1.11758095e+06 -2.12400225e+06 | -8.10929407e+05 -1.11758095e+06 -2.12400225e+06 41 8.34548527e+05 1.06332521e+06 2.06873385e+06 | 8.34548527e+05 1.06332521e+06 2.06873385e+06 42 -1.27471234e+07 6.22495506e+06 1.47912864e+07 | -1.27471234e+07 6.22495506e+06 1.47912864e+07 43 3.42158226e+05 9.77932369e+04 5.38790933e+05 | 3.42158226e+05 9.77932369e+04 5.38790933e+05 44 -1.44665811e+05 -1.93686650e+05 -1.55436941e+05 | -1.44665811e+05 -1.93686650e+05 -1.55436941e+05 45 1.49478209e+05 1.89333914e+05 1.60717273e+05 | 1.49478209e+05 1.89333914e+05 1.60717273e+05 46 -1.05161421e+05 -9.40282228e+04 -1.15775545e+05 | -1.05161421e+05 -9.40282228e+04 -1.15775545e+05 47 1.58492012e+05 1.82397551e+05 1.08624229e+05 | 1.58492012e+05 1.82397551e+05 1.08624229e+05 48 -7.85325652e+06 -8.41235853e+04 2.76247146e+06 | -7.85325652e+06 -8.41235853e+04 2.76247146e+06 49 -1.68964706e+05 1.95428727e+05 -2.89727710e+05 | -1.68964706e+05 1.95428727e+05 -2.89727710e+05 50 2.81302452e+04 2.53491125e+05 2.43986269e+05 | 2.81302452e+04 2.53491125e+05 2.43986269e+05 51 -2.84505043e+06 3.41753783e+06 -4.12169859e+06 | -2.84505043e+06 3.41753783e+06 -4.12169859e+06 52 5.93692339e+06 5.09629221e+06 -2.94165180e+06 | 5.93692339e+06 5.09629221e+06 -2.94165180e+06 53 -1.87458888e+04 -5.52795080e+04 4.18144633e+04 | -1.87458888e+04 -5.52795080e+04 4.18144633e+04 54 -7.22956709e+03 -5.97618876e+03 -2.04186586e+03 | -7.22956709e+03 -5.97618876e+03 -2.04186586e+03 55 5.79082994e+03 6.97841655e+03 3.00368712e+03 | 5.79082994e+03 6.97841655e+03 3.00368712e+03 56 1.19079897e+06 1.04814616e+06 -2.68730010e+06 | 1.19079897e+06 1.04814616e+06 -2.68730010e+06 57 1.29830343e+06 7.53956907e+05 9.59707581e+05 | 1.29830343e+06 7.53956907e+05 9.59707581e+05 58 3.28290432e+06 -4.22756765e+05 2.38314551e+06 | 3.28290432e+06 -4.22756765e+05 2.38314551e+06 59 3.10647667e+02 3.19116793e+02 5.65670638e+01 | 3.10647667e+02 3.19116793e+02 5.65670638e+01 60 -5.22315517e+04 4.21461149e+05 1.28594179e+05 | -5.22315517e+04 4.21461149e+05 1.28594179e+05 61 8.53752604e+03 1.46625784e+04 1.72558670e+04 | 8.53752604e+03 1.46625784e+04 1.72558670e+04 62 2.85455880e+06 -3.36551411e+06 4.07764766e+06 | 2.85455880e+06 -3.36551411e+06 4.07764766e+06 63 2.11210079e+04 1.50223947e+04 1.17752024e+04 | 2.11210079e+04 1.50223947e+04 1.17752024e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Be (Configuration in file "config-Be.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [45, 34, 24, 47, 32, 30, 60, 41, 39, 37, 57, 19, 20, 15, 26, 13, 49, 62, 51, 11, 12, 42, 38, 54, 2, 36, 14, 55, 43, 31, 5, 29, 4, 46, 1, 44, 25, 9, 22, 8, 61, 7, 21, 28, 35, 0, 33, 3, 58, 16, 52, 18, 50, 63, 23, 27, 59, 10, 48, 56, 6, 40, 17, 53] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 3214.785131155179 V(r_1,...,r_N) = 3214.7851311551804 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.64903272e-01 4.00615731e-01 2.49232685e-01 | 2.64903272e-01 4.00615731e-01 2.49232685e-01 1 3.05938518e-01 -2.69656761e+00 -3.25962585e-01 | 3.05938518e-01 -2.69656761e+00 -3.25962585e-01 2 2.79422247e+00 -1.99764303e-01 1.45928943e-01 | 2.79422247e+00 -1.99764303e-01 1.45928943e-01 3 -1.21178996e+01 -4.60738552e+00 1.21788596e+01 | -1.21178996e+01 -4.60738552e+00 1.21788596e+01 4 -5.19725567e+02 -2.28225070e+02 -6.31664971e+02 | -5.19725567e+02 -2.28225070e+02 -6.31664971e+02 5 5.19505119e+02 2.30667717e+02 6.31049835e+02 | 5.19505119e+02 2.30667717e+02 6.31049835e+02 6 -1.54520793e+00 2.19101272e+00 1.73348168e+00 | -1.54520793e+00 2.19101272e+00 1.73348168e+00 7 -1.03751802e+02 8.41492915e+01 -1.16597666e+02 | -1.03751802e+02 8.41492915e+01 -1.16597666e+02 8 -1.17664038e+00 -1.53314682e+00 -7.34213012e-01 | -1.17664038e+00 -1.53314682e+00 -7.34213012e-01 9 4.19361802e+02 -3.78360807e+02 -8.53852498e+02 | 4.19361802e+02 -3.78360807e+02 -8.53852498e+02 10 -4.08194311e-01 6.93649818e-03 4.88629740e-01 | -4.08194311e-01 6.93649818e-03 4.88629740e-01 11 3.37506268e+00 -2.90743711e+00 -1.89770543e+00 | 3.37506268e+00 -2.90743711e+00 -1.89770543e+00 12 -1.57149761e-01 8.21486245e-01 3.87621161e-01 | -1.57149761e-01 8.21486245e-01 3.87621161e-01 13 2.48998643e+00 -3.23142432e+00 -3.31510533e+00 | 2.48998643e+00 -3.23142432e+00 -3.31510533e+00 14 -4.18629109e+02 3.80514844e+02 8.55317673e+02 | -4.18629109e+02 3.80514844e+02 8.55317673e+02 15 -2.63572172e+01 1.18995118e+01 -1.07594091e+01 | -2.63572172e+01 1.18995118e+01 -1.07594091e+01 16 3.95210869e-01 -5.52292654e-02 5.90569851e-01 | 3.95210869e-01 -5.52292654e-02 5.90569851e-01 17 -2.94318280e+03 1.11181633e+03 -3.59860968e+03 | -2.94318280e+03 1.11181633e+03 -3.59860968e+03 18 2.46414841e-01 3.27890984e-01 7.36158728e-01 | 2.46414841e-01 3.27890984e-01 7.36158728e-01 19 -4.23773450e-02 -9.04632968e-01 -1.74420684e-01 | -4.23773450e-02 -9.04632968e-01 -1.74420684e-01 20 2.94322102e+03 -1.11191826e+03 3.59921723e+03 | 2.94322102e+03 -1.11191826e+03 3.59921723e+03 21 3.27612760e+03 -3.46824072e+03 -4.01202051e+03 | 3.27612760e+03 -3.46824072e+03 -4.01202051e+03 22 8.08762675e-01 -3.91947486e-01 -8.18328620e-02 | 8.08762675e-01 -3.91947486e-01 -8.18328620e-02 23 1.80704251e-01 -6.04506713e-01 1.24836763e-01 | 1.80704251e-01 -6.04506713e-01 1.24836763e-01 24 1.24851506e+01 5.09371360e+00 -1.14046827e+01 | 1.24851506e+01 5.09371360e+00 -1.14046827e+01 25 -5.56514956e+02 -5.82942212e+02 2.97438950e+02 | -5.56514956e+02 -5.82942212e+02 2.97438950e+02 26 5.55984938e+02 5.82089973e+02 -2.96151224e+02 | 5.55984938e+02 5.82089973e+02 -2.96151224e+02 27 -2.68826548e-01 -2.94481808e-01 -6.34382668e-02 | -2.68826548e-01 -2.94481808e-01 -6.34382668e-02 28 -4.01536576e+00 3.51256185e+00 1.86457782e+00 | -4.01536576e+00 3.51256185e+00 1.86457782e+00 29 -8.27789497e-01 1.99614833e-01 7.42886026e-02 | -8.27789497e-01 1.99614833e-01 7.42886026e-02 30 1.96174985e-01 -4.97537551e-02 -4.03232537e-04 | 1.96174985e-01 -4.97537551e-02 -4.03232537e-04 31 -1.57727987e-02 -7.73064994e-01 -1.19489915e-01 | -1.57727987e-02 -7.73064994e-01 -1.19489915e-01 32 -1.46315634e+04 -5.85709773e+03 -1.55039441e+04 | -1.46315634e+04 -5.85709773e+03 -1.55039441e+04 33 1.46323214e+04 5.85755630e+03 1.55045200e+04 | 1.46323214e+04 5.85755630e+03 1.55045200e+04 34 1.04022546e+02 -8.47320596e+01 1.15930389e+02 | 1.04022546e+02 -8.47320596e+01 1.15930389e+02 35 -8.14880140e+00 4.13621494e+00 -8.37176340e+00 | -8.14880140e+00 4.13621494e+00 -8.37176340e+00 36 -4.06000723e-01 3.99171817e-01 -5.77238836e-01 | -4.06000723e-01 3.99171817e-01 -5.77238836e-01 37 8.61953314e-02 3.04627153e-01 -5.89817290e-01 | 8.61953314e-02 3.04627153e-01 -5.89817290e-01 38 8.99170030e-01 6.73980980e-01 2.46449228e-01 | 8.99170030e-01 6.73980980e-01 2.46449228e-01 39 -3.25096188e+02 -2.34107880e+02 1.33344179e+03 | -3.25096188e+02 -2.34107880e+02 1.33344179e+03 40 -7.13470323e-02 4.07997783e-01 -9.60432560e-02 | -7.13470323e-02 4.07997783e-01 -9.60432560e-02 41 -1.75779070e+00 2.40749950e+00 -6.39190742e-01 | -1.75779070e+00 2.40749950e+00 -6.39190742e-01 42 2.33051428e+01 -8.84487015e+00 1.38140038e+01 | 2.33051428e+01 -8.84487015e+00 1.38140038e+01 43 -9.40416206e-01 3.18585043e-01 1.29199580e-01 | -9.40416206e-01 3.18585043e-01 1.29199580e-01 44 1.67531217e+00 -1.23382721e+00 9.07795814e-01 | 1.67531217e+00 -1.23382721e+00 9.07795814e-01 45 -6.51525876e-01 -2.12453210e-01 -5.65357367e-01 | -6.51525876e-01 -2.12453210e-01 -5.65357367e-01 46 8.76610223e+00 -4.69396523e+00 8.10216227e+00 | 8.76610223e+00 -4.69396523e+00 8.10216227e+00 47 -1.63067774e+02 1.56575125e+01 1.38092805e+02 | -1.63067774e+02 1.56575125e+01 1.38092805e+02 48 3.84628414e-01 3.22644157e-01 -9.14702733e-02 | 3.84628414e-01 3.22644157e-01 -9.14702733e-02 49 5.78807778e+02 -4.99553534e+02 -1.64929427e+02 | 5.78807778e+02 -4.99553534e+02 -1.64929427e+02 50 -3.27619931e+03 3.46856963e+03 4.01211936e+03 | -3.27619931e+03 3.46856963e+03 4.01211936e+03 51 2.17644702e-01 -1.14569072e+00 -9.96908544e-02 | 2.17644702e-01 -1.14569072e+00 -9.96908544e-02 52 3.25110263e+02 2.34073638e+02 -1.33447444e+03 | 3.25110263e+02 2.34073638e+02 -1.33447444e+03 53 -5.08158077e-01 -2.88919886e-01 -4.09763171e-01 | -5.08158077e-01 -2.88919886e-01 -4.09763171e-01 54 -5.77952796e+02 4.99031983e+02 1.65371659e+02 | -5.77952796e+02 4.99031983e+02 1.65371659e+02 55 -1.39242676e-01 -4.31727623e-01 -7.77654281e-01 | -1.39242676e-01 -4.31727623e-01 -7.77654281e-01 56 4.14761915e-01 -2.31834732e-02 2.41671922e-01 | 4.14761915e-01 -2.31834732e-02 2.41671922e-01 57 3.05263636e-01 -3.74243483e-01 -2.87104868e-01 | 3.05263636e-01 -3.74243483e-01 -2.87104868e-01 58 -3.33138726e+00 -3.55657623e+00 -1.98854203e+00 | -3.33138726e+00 -3.55657623e+00 -1.98854203e+00 59 2.52429742e+00 2.26398903e+00 2.12203477e+00 | 2.52429742e+00 2.26398903e+00 2.12203477e+00 60 1.62954642e+02 -1.51963318e+01 -1.39828619e+02 | 1.62954642e+02 -1.51963318e+01 -1.39828619e+02 61 -5.22966304e-01 -3.17222910e-01 -4.70204531e-01 | -5.22966304e-01 -3.17222910e-01 -4.70204531e-01 62 -1.58381550e-01 2.74958509e-01 -4.11320316e-01 | -1.58381550e-01 2.74958509e-01 -4.11320316e-01 63 -2.86024801e-01 -3.43617363e-01 -3.12287084e-01 | -2.86024801e-01 -3.43617363e-01 -3.12287084e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Bh (Configuration in file "config-Bh.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [56, 47, 24, 31, 62, 6, 5, 55, 23, 40, 16, 27, 38, 48, 20, 26, 10, 44, 61, 34, 14, 57, 50, 8, 2, 39, 15, 11, 30, 41, 28, 3, 52, 37, 19, 45, 43, 33, 12, 25, 9, 29, 53, 36, 17, 35, 58, 1, 13, 63, 22, 54, 32, 42, 51, 7, 0, 21, 46, 60, 59, 18, 4, 49] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 52140.373804027244 V(r_1,...,r_N) = 52140.37380402727 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.20004317e+03 -2.02812162e+03 -3.27235358e+03 | -3.20004317e+03 -2.02812162e+03 -3.27235358e+03 1 2.00239102e+03 2.26315517e+03 1.60925143e+03 | 2.00239102e+03 2.26315517e+03 1.60925143e+03 2 -2.03337678e+02 -1.41360083e+02 -2.18534245e+02 | -2.03337678e+02 -1.41360083e+02 -2.18534245e+02 3 -1.22063357e+03 7.11208459e+02 -1.22690144e+03 | -1.22063357e+03 7.11208459e+02 -1.22690144e+03 4 1.16926668e+03 -2.31387720e+02 1.66716686e+03 | 1.16926668e+03 -2.31387720e+02 1.66716686e+03 5 -1.41814060e+03 7.98768189e+02 -2.85352174e+03 | -1.41814060e+03 7.98768189e+02 -2.85352174e+03 6 -1.06358320e+01 -1.58481050e+01 -2.18612788e+01 | -1.06358320e+01 -1.58481050e+01 -2.18612788e+01 7 -1.27637436e+04 -1.59687084e+04 1.88231977e+04 | -1.27637436e+04 -1.59687084e+04 1.88231977e+04 8 -1.02096953e+01 5.39103259e+00 4.30052605e+00 | -1.02096953e+01 5.39103259e+00 4.30052605e+00 9 -7.22305679e+02 7.37585358e+02 -4.96370615e+02 | -7.22305679e+02 7.37585358e+02 -4.96370615e+02 10 -8.85770444e+01 -6.67832870e+00 -3.68070828e+01 | -8.85770444e+01 -6.67832870e+00 -3.68070828e+01 11 7.35452288e+01 1.05617706e+01 5.38697612e+01 | 7.35452288e+01 1.05617706e+01 5.38697612e+01 12 8.34878857e+02 -8.00762062e+02 2.23839559e+02 | 8.34878857e+02 -8.00762062e+02 2.23839559e+02 13 4.56911340e+01 -3.88934226e+00 6.87042209e+01 | 4.56911340e+01 -3.88934226e+00 6.87042209e+01 14 -1.80960800e+03 -3.78393942e+03 -5.73292786e+03 | -1.80960800e+03 -3.78393942e+03 -5.73292786e+03 15 1.28359588e+04 -4.63150483e+03 -3.22032257e+03 | 1.28359588e+04 -4.63150483e+03 -3.22032257e+03 16 -9.94093268e+03 -8.99946131e+03 -7.35302580e+03 | -9.94093268e+03 -8.99946131e+03 -7.35302580e+03 17 9.77813709e+03 8.75739935e+03 7.51307295e+03 | 9.77813709e+03 8.75739935e+03 7.51307295e+03 18 7.02963722e+00 7.97962864e+01 -3.75494418e+02 | 7.02963722e+00 7.97962864e+01 -3.75494418e+02 19 -1.32107620e+02 4.65975911e+02 1.96623465e+01 | -1.32107620e+02 4.65975911e+02 1.96623465e+01 20 -4.64263687e+03 -1.59412486e+04 -5.34031420e+04 | -4.64263687e+03 -1.59412486e+04 -5.34031420e+04 21 2.31439235e+04 2.70690006e+04 2.23227146e+04 | 2.31439235e+04 2.70690006e+04 2.23227146e+04 22 -1.51242797e+04 -6.22441571e+03 -1.23505625e+04 | -1.51242797e+04 -6.22441571e+03 -1.23505625e+04 23 1.51395868e+04 6.20714483e+03 1.23482119e+04 | 1.51395868e+04 6.20714483e+03 1.23482119e+04 24 -4.97942263e+00 4.46100199e+01 -4.64003449e+01 | -4.97942263e+00 4.46100199e+01 -4.64003449e+01 25 -9.48444918e+03 1.49821092e+04 -1.48841216e+04 | -9.48444918e+03 1.49821092e+04 -1.48841216e+04 26 -5.03614094e+03 -1.81137120e+04 -8.95722642e+03 | -5.03614094e+03 -1.81137120e+04 -8.95722642e+03 27 5.02892845e+03 1.81102338e+04 8.96520588e+03 | 5.02892845e+03 1.81102338e+04 8.96520588e+03 28 9.96227682e+03 -1.50652033e+04 1.45408840e+04 | 9.96227682e+03 -1.50652033e+04 1.45408840e+04 29 2.08557031e+02 -9.47605961e+01 -1.61322469e+02 | 2.08557031e+02 -9.47605961e+01 -1.61322469e+02 30 3.47790376e+01 -1.23114420e+02 3.33661417e+02 | 3.47790376e+01 -1.23114420e+02 3.33661417e+02 31 -4.74812937e+03 9.45929026e+03 -1.13594749e+04 | -4.74812937e+03 9.45929026e+03 -1.13594749e+04 32 6.57696680e+00 4.53301210e+00 -5.69988037e+00 | 6.57696680e+00 4.53301210e+00 -5.69988037e+00 33 -9.89692430e+03 -9.76239550e+03 8.80651403e+03 | -9.89692430e+03 -9.76239550e+03 8.80651403e+03 34 1.03297687e+04 9.07100153e+03 -9.25980844e+03 | 1.03297687e+04 9.07100153e+03 -9.25980844e+03 35 -3.43247184e+03 4.35277164e+03 -5.49957570e+02 | -3.43247184e+03 4.35277164e+03 -5.49957570e+02 36 8.03136348e+01 -1.69848656e+02 1.67475048e+02 | 8.03136348e+01 -1.69848656e+02 1.67475048e+02 37 -2.65417913e+01 -3.88422459e+01 8.13366444e+01 | -2.65417913e+01 -3.88422459e+01 8.13366444e+01 38 -3.94902239e+02 3.99995985e+02 4.31856846e+02 | -3.94902239e+02 3.99995985e+02 4.31856846e+02 39 -5.73753017e+03 4.38563498e+02 6.67482968e+03 | -5.73753017e+03 4.38563498e+02 6.67482968e+03 40 -1.85677238e+04 -1.42234844e+04 -3.11486238e+04 | -1.85677238e+04 -1.42234844e+04 -3.11486238e+04 41 2.10834602e+04 1.18084314e+04 3.30434333e+04 | 2.10834602e+04 1.18084314e+04 3.30434333e+04 42 -5.99859373e+02 -1.60956549e+03 -5.80191923e+02 | -5.99859373e+02 -1.60956549e+03 -5.80191923e+02 43 7.86738845e+02 1.56753274e+03 4.35374798e+02 | 7.86738845e+02 1.56753274e+03 4.35374798e+02 44 -2.41699817e+04 -1.96346998e+04 3.78562144e+03 | -2.41699817e+04 -1.96346998e+04 3.78562144e+03 45 2.41566735e+04 1.96464090e+04 -3.79878837e+03 | 2.41566735e+04 1.96464090e+04 -3.79878837e+03 46 2.07425462e+03 -3.58610754e+03 1.95489838e+03 | 2.07425462e+03 -3.58610754e+03 1.95489838e+03 47 -2.81129896e+02 -2.94534361e+02 3.89530299e+02 | -2.81129896e+02 -2.94534361e+02 3.89530299e+02 48 -8.42502738e+03 -4.39000166e+03 3.84889713e+02 | -8.42502738e+03 -4.39000166e+03 3.84889713e+02 49 -3.28017018e+04 -1.70369343e+04 -1.57618821e+03 | -3.28017018e+04 -1.70369343e+04 -1.57618821e+03 50 3.54286045e+04 2.67199764e+04 1.32975513e+04 | 3.54286045e+04 2.67199764e+04 1.32975513e+04 51 -6.01284856e+02 1.15194567e+03 -8.30934277e+02 | -6.01284856e+02 1.15194567e+03 -8.30934277e+02 52 5.03775674e+03 -2.62473703e+02 -6.40618235e+03 | 5.03775674e+03 -2.62473703e+02 -6.40618235e+03 53 7.66389847e+01 9.03610151e+01 7.35304472e+01 | 7.66389847e+01 9.03610151e+01 7.35304472e+01 54 -2.56916213e+02 -5.17525593e+02 -3.40326516e+02 | -2.56916213e+02 -5.17525593e+02 -3.40326516e+02 55 2.62493261e+02 5.23802079e+02 3.39113169e+02 | 2.62493261e+02 5.23802079e+02 3.39113169e+02 56 -1.22371951e+04 4.84879220e+03 8.33850953e+03 | -1.22371951e+04 4.84879220e+03 8.33850953e+03 57 2.86061358e+03 3.35498579e+03 1.09768130e+03 | 2.86061358e+03 3.35498579e+03 1.09768130e+03 58 3.99518956e+03 -9.34423630e+03 1.11188760e+04 | 3.99518956e+03 -9.34423630e+03 1.11188760e+04 59 5.96604025e+02 8.60241204e+01 3.86963688e+02 | 5.96604025e+02 8.60241204e+01 3.86963688e+02 60 3.78497694e+02 3.72057259e+02 2.99628847e+02 | 3.78497694e+02 3.72057259e+02 2.99628847e+02 61 1.31681668e+00 9.36431026e+00 -2.07615582e+00 | 1.31681668e+00 9.36431026e+00 -2.07615582e+00 62 5.62170082e+02 -1.10829907e+03 8.63767004e+02 | 5.62170082e+02 -1.10829907e+03 8.63767004e+02 63 7.45936378e+00 4.28643275e+00 4.02381214e+00 | 7.45936378e+00 4.28643275e+00 4.02381214e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Bi (Configuration in file "config-Bi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 12, 18, 0, 46, 60, 45, 49, 36, 48, 25, 61, 1, 20, 63, 47, 43, 55, 2, 39, 13, 40, 23, 22, 29, 10, 38, 58, 62, 24, 41, 32, 31, 44, 42, 50, 8, 51, 26, 19, 21, 30, 34, 16, 33, 6, 4, 15, 9, 7, 35, 37, 53, 52, 56, 17, 54, 59, 27, 57, 5, 11, 28, 14] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1102843.4317221006 V(r_1,...,r_N) = 1102843.431722097 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.75611240e+04 -4.78021731e+03 -1.57433605e+04 | -1.75611240e+04 -4.78021731e+03 -1.57433605e+04 1 -9.45699953e+05 7.31337883e+05 -6.37505319e+05 | -9.45699953e+05 7.31337883e+05 -6.37505319e+05 2 -3.77577840e+01 -4.09074940e+01 -1.32522806e+02 | -3.77577840e+01 -4.09074940e+01 -1.32522806e+02 3 -3.76451621e+02 2.17695112e+02 -2.26610095e+02 | -3.76451621e+02 2.17695112e+02 -2.26610095e+02 4 9.63156774e+05 -7.26752692e+05 6.53083503e+05 | 9.63156774e+05 -7.26752692e+05 6.53083503e+05 5 1.14597223e+02 9.65029379e+01 1.76204375e+02 | 1.14597223e+02 9.65029379e+01 1.76204375e+02 6 -6.33633954e+04 -3.33800384e+04 -1.02834524e+05 | -6.33633954e+04 -3.33800384e+04 -1.02834524e+05 7 6.33153624e+04 3.34553718e+04 1.02866886e+05 | 6.33153624e+04 3.34553718e+04 1.02866886e+05 8 -1.72740050e+02 -1.88259569e+02 -9.75849498e+01 | -1.72740050e+02 -1.88259569e+02 -9.75849498e+01 9 -1.55179148e+05 -8.84956259e+04 6.12218501e+04 | -1.55179148e+05 -8.84956259e+04 6.12218501e+04 10 1.49605242e+05 8.35128888e+04 -6.76956870e+04 | 1.49605242e+05 8.35128888e+04 -6.76956870e+04 11 4.76573575e+03 6.14049425e+03 5.35053304e+03 | 4.76573575e+03 6.14049425e+03 5.35053304e+03 12 1.17756676e+03 -1.16185246e+03 9.42431491e+02 | 1.17756676e+03 -1.16185246e+03 9.42431491e+02 13 1.23716194e+04 -4.23734602e+04 -7.20784689e+04 | 1.23716194e+04 -4.23734602e+04 -7.20784689e+04 14 3.11323349e+02 -2.57458840e+02 4.30472464e+02 | 3.11323349e+02 -2.57458840e+02 4.30472464e+02 15 4.15091371e+03 -5.30286869e+03 -3.46563707e+03 | 4.15091371e+03 -5.30286869e+03 -3.46563707e+03 16 -8.32665484e+01 -5.56821694e+01 -1.03728300e+02 | -8.32665484e+01 -5.56821694e+01 -1.03728300e+02 17 -5.63266084e+03 2.04993975e+03 -3.71450179e+03 | -5.63266084e+03 2.04993975e+03 -3.71450179e+03 18 -1.84770984e+02 2.97956333e+02 -1.73997757e+02 | -1.84770984e+02 2.97956333e+02 -1.73997757e+02 19 -1.35237614e+03 1.37242591e+03 -5.94789843e+02 | -1.35237614e+03 1.37242591e+03 -5.94789843e+02 20 5.22612938e+03 -3.08276635e+03 2.96746717e+03 | 5.22612938e+03 -3.08276635e+03 2.96746717e+03 21 1.30955554e+03 3.68443480e+02 1.54962066e+02 | 1.30955554e+03 3.68443480e+02 1.54962066e+02 22 -2.43927824e+01 2.23076779e+01 2.40960996e+01 | -2.43927824e+01 2.23076779e+01 2.40960996e+01 23 -2.69607551e+04 4.64410996e+05 -2.80681941e+05 | -2.69607551e+04 4.64410996e+05 -2.80681941e+05 24 -2.05632489e+02 -4.12211645e+02 -3.97758420e+02 | -2.05632489e+02 -4.12211645e+02 -3.97758420e+02 25 6.62871802e+03 -1.41435830e+04 -8.04060847e+03 | 6.62871802e+03 -1.41435830e+04 -8.04060847e+03 26 1.41422332e+02 1.50745799e+01 -2.51699204e+02 | 1.41422332e+02 1.50745799e+01 -2.51699204e+02 27 6.88795727e+01 9.63560572e+01 7.47304817e+01 | 6.88795727e+01 9.63560572e+01 7.47304817e+01 28 9.64968616e+01 -6.63720762e+01 6.65799661e+01 | 9.64968616e+01 -6.63720762e+01 6.65799661e+01 29 9.78437260e+01 -6.71095677e+01 -8.01767176e+01 | 9.78437260e+01 -6.71095677e+01 -8.01767176e+01 30 -5.02487133e+03 1.30201085e+04 8.97254941e+03 | -5.02487133e+03 1.30201085e+04 8.97254941e+03 31 -2.80898669e+02 3.40028911e+02 -1.32681186e+02 | -2.80898669e+02 3.40028911e+02 -1.32681186e+02 32 -1.11787139e+03 -8.95207719e+02 -2.61447624e+03 | -1.11787139e+03 -8.95207719e+02 -2.61447624e+03 33 -1.97768869e+05 6.57290699e+04 -1.64445333e+05 | -1.97768869e+05 6.57290699e+04 -1.64445333e+05 34 -2.64304961e+02 -8.35644537e+01 -9.81607433e+01 | -2.64304961e+02 -8.35644537e+01 -9.81607433e+01 35 -2.94142479e+02 -4.06071526e+02 1.49689705e+02 | -2.94142479e+02 -4.06071526e+02 1.49689705e+02 36 1.98825886e+05 -6.49736236e+04 1.67083766e+05 | 1.98825886e+05 -6.49736236e+04 1.67083766e+05 37 -1.66282039e+03 -4.14537302e+03 1.29060578e+03 | -1.66282039e+03 -4.14537302e+03 1.29060578e+03 38 -1.58087420e+06 -2.60691196e+06 -1.30972318e+06 | -1.58087420e+06 -2.60691196e+06 -1.30972318e+06 39 1.58082334e+06 2.60688055e+06 1.30978738e+06 | 1.58082334e+06 2.60688055e+06 1.30978738e+06 40 -5.40692296e+00 -2.60134799e+01 -1.69171239e+01 | -5.40692296e+00 -2.60134799e+01 -1.69171239e+01 41 2.52362287e+02 -3.40118473e+02 -8.18853980e+02 | 2.52362287e+02 -3.40118473e+02 -8.18853980e+02 42 -1.22285401e+04 4.17448320e+04 7.14512535e+04 | -1.22285401e+04 4.17448320e+04 7.14512535e+04 43 8.24233758e+02 -3.00252279e+02 -7.66186842e+01 | 8.24233758e+02 -3.00252279e+02 -7.66186842e+01 44 4.38087860e+01 -7.91894774e+02 -1.96956141e+02 | 4.38087860e+01 -7.91894774e+02 -1.96956141e+02 45 4.30046012e+02 2.95493834e+02 4.22962054e+02 | 4.30046012e+02 2.95493834e+02 4.22962054e+02 46 4.58802107e+02 4.61571804e+03 -5.96523956e+02 | 4.58802107e+02 4.61571804e+03 -5.96523956e+02 47 2.52007015e+02 1.40408315e+02 3.07225395e+02 | 2.52007015e+02 1.40408315e+02 3.07225395e+02 48 -4.62109066e+01 -3.61572717e+02 -2.35862071e+02 | -4.62109066e+01 -3.61572717e+02 -2.35862071e+02 49 1.52685442e+06 -2.85611550e+06 -2.21030706e+06 | 1.52685442e+06 -2.85611550e+06 -2.21030706e+06 50 2.59328486e+04 -4.63635098e+05 2.81652451e+05 | 2.59328486e+04 -4.63635098e+05 2.81652451e+05 51 -1.66193741e+05 1.09169663e+06 -1.32988640e+06 | -1.66193741e+05 1.09169663e+06 -1.32988640e+06 52 -1.62598611e+02 7.25482303e+01 -6.95918114e+01 | -1.62598611e+02 7.25482303e+01 -6.95918114e+01 53 1.52039308e+02 -2.55692564e+01 2.23235115e+02 | 1.52039308e+02 -2.55692564e+01 2.23235115e+02 54 -1.52700109e+06 2.85641551e+06 2.21040662e+06 | -1.52700109e+06 2.85641551e+06 2.21040662e+06 55 8.86734760e+01 1.30653377e+02 9.91266061e+01 | 8.86734760e+01 1.30653377e+02 9.91266061e+01 56 -4.11524094e+03 5.48508160e+03 3.11357969e+03 | -4.11524094e+03 5.48508160e+03 3.11357969e+03 57 -2.80616923e+03 3.20313168e+03 -8.08500877e+03 | -2.80616923e+03 3.20313168e+03 -8.08500877e+03 58 6.65738151e+02 4.84853939e+02 -2.62663668e+02 | 6.65738151e+02 4.84853939e+02 -2.62663668e+02 59 3.44721115e+01 4.33628668e+01 6.86224372e+01 | 3.44721115e+01 4.33628668e+01 6.86224372e+01 60 2.16259871e+03 -2.50370439e+03 9.08000493e+03 | 2.16259871e+03 -2.50370439e+03 9.08000493e+03 61 8.00367095e+01 1.52174588e+01 6.61681596e+01 | 8.00367095e+01 1.52174588e+01 6.61681596e+01 62 1.66258279e+05 -1.09163066e+06 1.32985109e+06 | 1.66258279e+05 -1.09163066e+06 1.32985109e+06 63 3.62580039e+00 -2.37595545e-01 -8.46247231e-01 | 3.62580039e+00 -2.37595545e-01 -8.46247231e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Bk (Configuration in file "config-Bk.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 17, 61, 44, 31, 15, 24, 45, 54, 34, 56, 47, 35, 53, 57, 5, 51, 1, 48, 21, 25, 19, 28, 32, 6, 20, 0, 41, 22, 60, 59, 4, 23, 50, 9, 12, 55, 38, 37, 52, 63, 27, 62, 58, 3, 7, 49, 11, 18, 46, 33, 16, 39, 13, 8, 36, 10, 14, 43, 30, 29, 2, 42, 40] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 736051.0683102635 V(r_1,...,r_N) = 736051.0683102645 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.36947350e+03 -4.85554561e+03 -6.85879160e+03 | -6.36947350e+03 -4.85554561e+03 -6.85879160e+03 1 1.43165479e+04 6.87521969e+03 -1.13349507e+04 | 1.43165479e+04 6.87521969e+03 -1.13349507e+04 2 -6.28875499e+02 2.04695885e+02 -1.56598600e+03 | -6.28875499e+02 2.04695885e+02 -1.56598600e+03 3 7.42559530e+02 2.69914083e+02 2.59237560e+02 | 7.42559530e+02 2.69914083e+02 2.59237560e+02 4 2.68322708e+03 -5.57062508e+03 4.60790747e+03 | 2.68322708e+03 -5.57062508e+03 4.60790747e+03 5 1.59815594e+05 -9.70558327e+03 -1.65409825e+05 | 1.59815594e+05 -9.70558327e+03 -1.65409825e+05 6 -1.11002046e+04 2.57451910e+03 1.33296156e+04 | -1.11002046e+04 2.57451910e+03 1.33296156e+04 7 -5.08089728e+05 -1.70386284e+05 2.47279978e+05 | -5.08089728e+05 -1.70386284e+05 2.47279978e+05 8 -1.20253012e+04 -4.43504289e+03 -5.85030640e+03 | -1.20253012e+04 -4.43504289e+03 -5.85030640e+03 9 1.18914283e+04 -4.08804941e+03 6.05412974e+03 | 1.18914283e+04 -4.08804941e+03 6.05412974e+03 10 2.71728284e+03 5.07354335e+03 -2.93100753e+03 | 2.71728284e+03 5.07354335e+03 -2.93100753e+03 11 3.63930027e+02 -1.20778224e+02 -3.25418385e+02 | 3.63930027e+02 -1.20778224e+02 -3.25418385e+02 12 -2.11423472e+03 -4.98643461e+03 -5.38474476e+03 | -2.11423472e+03 -4.98643461e+03 -5.38474476e+03 13 2.55506571e+03 4.73200644e+03 5.37478821e+03 | 2.55506571e+03 4.73200644e+03 5.37478821e+03 14 -3.20687848e+02 2.69918737e+03 1.25157168e+03 | -3.20687848e+02 2.69918737e+03 1.25157168e+03 15 -5.72908611e+04 3.32993578e+04 -1.04508644e+05 | -5.72908611e+04 3.32993578e+04 -1.04508644e+05 16 -3.75189871e+02 -2.75783745e+02 -2.63382914e+02 | -3.75189871e+02 -2.75783745e+02 -2.63382914e+02 17 1.99131974e+02 7.57286301e+02 5.99070550e+01 | 1.99131974e+02 7.57286301e+02 5.99070550e+01 18 2.51889857e+00 8.53982968e+01 -1.91545652e+02 | 2.51889857e+00 8.53982968e+01 -1.91545652e+02 19 -8.20363841e+04 4.79304375e+04 -6.29620605e+04 | -8.20363841e+04 4.79304375e+04 -6.29620605e+04 20 5.09237029e+05 1.69657434e+05 -2.48086497e+05 | 5.09237029e+05 1.69657434e+05 -2.48086497e+05 21 3.19521395e+05 -5.79090822e+05 -1.96413235e+05 | 3.19521395e+05 -5.79090822e+05 -1.96413235e+05 22 -9.69989494e+02 -6.60024731e+02 -9.16528848e+02 | -9.69989494e+02 -6.60024731e+02 -9.16528848e+02 23 6.26891379e+02 9.94241431e+02 7.82190358e+02 | 6.26891379e+02 9.94241431e+02 7.82190358e+02 24 -1.04494087e+02 -1.58105399e+02 -1.84470187e+02 | -1.04494087e+02 -1.58105399e+02 -1.84470187e+02 25 -2.06241872e+02 4.60817691e+01 1.01297785e+02 | -2.06241872e+02 4.60817691e+01 1.01297785e+02 26 5.81200114e+01 8.48545350e+01 -5.22404811e+02 | 5.81200114e+01 8.48545350e+01 -5.22404811e+02 27 1.76659472e+02 1.67470360e+02 2.19527235e+02 | 1.76659472e+02 1.67470360e+02 2.19527235e+02 28 1.04670895e+04 2.49372606e+04 -1.09763950e+04 | 1.04670895e+04 2.49372606e+04 -1.09763950e+04 29 1.51854658e+05 -1.34435288e+05 -3.71567203e+04 | 1.51854658e+05 -1.34435288e+05 -3.71567203e+04 30 8.18146990e+04 -4.78204913e+04 6.29770579e+04 | 8.18146990e+04 -4.78204913e+04 6.29770579e+04 31 -4.39202513e+05 2.48433608e+05 -3.97358314e+05 | -4.39202513e+05 2.48433608e+05 -3.97358314e+05 32 -5.20501636e+02 -1.18031237e+03 -1.11150342e+03 | -5.20501636e+02 -1.18031237e+03 -1.11150342e+03 33 -4.11586026e+02 1.05332310e+03 5.64480420e+02 | -4.11586026e+02 1.05332310e+03 5.64480420e+02 34 -1.61519503e+05 9.64537348e+03 1.67156600e+05 | -1.61519503e+05 9.64537348e+03 1.67156600e+05 35 2.09148655e+06 -9.06307712e+05 -3.13165640e+05 | 2.09148655e+06 -9.06307712e+05 -3.13165640e+05 36 5.94441483e+02 -5.55042091e+02 2.62493791e+02 | 5.94441483e+02 -5.55042091e+02 2.62493791e+02 37 -1.25108232e+04 -8.65799202e+03 9.37314714e+03 | -1.25108232e+04 -8.65799202e+03 9.37314714e+03 38 -5.95338100e+03 -3.37846101e+03 -1.28858000e+03 | -5.95338100e+03 -3.37846101e+03 -1.28858000e+03 39 5.24598626e+03 3.02235497e+03 2.44769672e+03 | 5.24598626e+03 3.02235497e+03 2.44769672e+03 40 -2.85146124e+04 -1.38647077e+04 -3.94642675e+04 | -2.85146124e+04 -1.38647077e+04 -3.94642675e+04 41 -2.09013069e+05 1.68224588e+05 -1.74953150e+05 | -2.09013069e+05 1.68224588e+05 -1.74953150e+05 42 4.65227180e+04 -5.79478083e+04 1.16143531e+05 | 4.65227180e+04 -5.79478083e+04 1.16143531e+05 43 4.16094089e+03 -1.49878716e+03 -5.41778470e+03 | 4.16094089e+03 -1.49878716e+03 -5.41778470e+03 44 2.37520906e+05 -1.54591746e+05 2.14222124e+05 | 2.37520906e+05 -1.54591746e+05 2.14222124e+05 45 8.02565573e+01 8.94965137e+01 1.12240367e+02 | 8.02565573e+01 8.94965137e+01 1.12240367e+02 46 1.26078480e+04 8.64303080e+03 -9.13806112e+03 | 1.26078480e+04 8.64303080e+03 -9.13806112e+03 47 -3.70200205e+05 -1.18513886e+05 3.63291054e+05 | -3.70200205e+05 -1.18513886e+05 3.63291054e+05 48 -1.30560006e+03 1.36669299e+03 1.68684716e+03 | -1.30560006e+03 1.36669299e+03 1.68684716e+03 49 1.48020822e+05 -1.23844969e+05 -1.59999978e+04 | 1.48020822e+05 -1.23844969e+05 -1.59999978e+04 50 -3.27033177e+05 5.87774601e+05 1.90757378e+05 | -3.27033177e+05 5.87774601e+05 1.90757378e+05 51 -1.88001577e+05 1.88246368e+05 -2.25425714e+05 | -1.88001577e+05 1.88246368e+05 -2.25425714e+05 52 -2.09103615e+06 9.06923396e+05 3.12895506e+05 | -2.09103615e+06 9.06923396e+05 3.12895506e+05 53 -3.08825517e+01 -1.17626875e+02 2.59960002e+02 | -3.08825517e+01 -1.17626875e+02 2.59960002e+02 54 -1.48439756e+05 1.23747099e+05 1.64007224e+04 | -1.48439756e+05 1.23747099e+05 1.64007224e+04 55 5.25185215e+00 4.68060497e+00 7.96223173e+00 | 5.25185215e+00 4.68060497e+00 7.96223173e+00 56 5.80744266e+03 -1.13525055e+04 1.48835978e+03 | 5.80744266e+03 -1.13525055e+04 1.48835978e+03 57 -5.82825626e+02 4.25058009e+02 -3.14429300e+02 | -5.82825626e+02 4.25058009e+02 -3.14429300e+02 58 2.82597346e+05 -1.16355725e+05 4.26788061e+05 | 2.82597346e+05 -1.16355725e+05 4.26788061e+05 59 4.97894794e+03 2.50259964e+03 7.77700621e+03 | 4.97894794e+03 2.50259964e+03 7.77700621e+03 60 3.66726468e+05 1.19647458e+05 -3.57313196e+05 | 3.66726468e+05 1.19647458e+05 -3.57313196e+05 61 7.27676342e+01 -9.66848083e+00 5.46181687e+01 | 7.27676342e+01 -9.66848083e+00 5.46181687e+01 62 1.90489759e+05 -1.85482487e+05 2.28816952e+05 | 1.90489759e+05 -1.85482487e+05 2.28816952e+05 63 -5.44507545e+01 1.09658169e+02 -1.03962272e+01 | -5.44507545e+01 1.09658169e+02 -1.03962272e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Br (Configuration in file "config-Br.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [16, 2, 1, 47, 13, 20, 60, 36, 10, 49, 8, 50, 46, 4, 26, 23, 0, 55, 19, 18, 5, 25, 39, 15, 37, 21, 14, 56, 43, 61, 52, 45, 34, 59, 32, 44, 7, 24, 54, 22, 51, 63, 62, 28, 35, 31, 12, 3, 58, 9, 11, 40, 30, 57, 38, 17, 27, 53, 48, 33, 6, 29, 42, 41] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 176721.70325362118 V(r_1,...,r_N) = 176721.70325362112 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.76897585e+00 2.18370318e+00 1.37149016e+00 | 1.76897585e+00 2.18370318e+00 1.37149016e+00 1 1.05634207e+02 -9.29765474e+01 -2.35403981e+02 | 1.05634207e+02 -9.29765474e+01 -2.35403981e+02 2 3.68569280e+01 2.66355090e+00 -2.86301266e+01 | 3.68569280e+01 2.66355090e+00 -2.86301266e+01 3 3.58861306e+02 -2.75889448e+02 -1.84381540e+02 | 3.58861306e+02 -2.75889448e+02 -1.84381540e+02 4 1.40814097e+00 3.93933329e+00 -1.71917250e-01 | 1.40814097e+00 3.93933329e+00 -1.71917250e-01 5 -1.54904911e+04 1.62216079e+04 -1.61207530e+04 | -1.54904911e+04 1.62216079e+04 -1.61207530e+04 6 -1.33910149e+02 8.95708442e+01 2.71675909e+02 | -1.33910149e+02 8.95708442e+01 2.71675909e+02 7 1.82154585e+03 -1.71770575e+04 -8.42282523e+03 | 1.82154585e+03 -1.71770575e+04 -8.42282523e+03 8 -4.89385458e-01 3.82313094e+00 3.96676134e+00 | -4.89385458e-01 3.82313094e+00 3.96676134e+00 9 7.58511561e+02 -1.28351293e+03 -2.59156521e+02 | 7.58511561e+02 -1.28351293e+03 -2.59156521e+02 10 -6.88398070e+02 -1.43790385e+03 -7.50460929e+02 | -6.88398070e+02 -1.43790385e+03 -7.50460929e+02 11 6.82349300e+02 1.43932690e+03 7.56866678e+02 | 6.82349300e+02 1.43932690e+03 7.56866678e+02 12 1.50695829e+02 -7.97523843e+01 1.11642219e+02 | 1.50695829e+02 -7.97523843e+01 1.11642219e+02 13 1.98649315e+03 -4.96304623e+02 -7.03412582e+02 | 1.98649315e+03 -4.96304623e+02 -7.03412582e+02 14 -8.93710550e+02 1.36310480e+03 1.45868682e+02 | -8.93710550e+02 1.36310480e+03 1.45868682e+02 15 4.13524365e+04 6.31917148e+03 -3.26729890e+04 | 4.13524365e+04 6.31917148e+03 -3.26729890e+04 16 -5.92341719e+00 -5.47963547e+00 -9.99119391e+00 | -5.92341719e+00 -5.47963547e+00 -9.99119391e+00 17 1.68863670e+02 -2.95691054e+02 -5.73148191e+01 | 1.68863670e+02 -2.95691054e+02 -5.73148191e+01 18 -6.97800934e-03 -6.99227365e-01 3.28521191e+00 | -6.97800934e-03 -6.99227365e-01 3.28521191e+00 19 1.62452383e+00 -4.19550792e+00 2.01625561e+00 | 1.62452383e+00 -4.19550792e+00 2.01625561e+00 20 1.64496361e+03 1.63167218e+02 -1.46352060e+03 | 1.64496361e+03 1.63167218e+02 -1.46352060e+03 21 4.76647752e+03 -1.72749040e+03 -4.14562762e+03 | 4.76647752e+03 -1.72749040e+03 -4.14562762e+03 22 -1.66587185e+02 3.03639928e+02 6.31169068e+01 | -1.66587185e+02 3.03639928e+02 6.31169068e+01 23 4.62383285e+00 -6.05459382e-01 5.96881170e+00 | 4.62383285e+00 -6.05459382e-01 5.96881170e+00 24 8.66493563e-01 -5.62027025e-01 4.70256105e+00 | 8.66493563e-01 -5.62027025e-01 4.70256105e+00 25 1.70536060e+02 2.79593868e+02 -2.92141200e+03 | 1.70536060e+02 2.79593868e+02 -2.92141200e+03 26 -1.45549668e+00 -1.43577051e+00 3.05082690e+00 | -1.45549668e+00 -1.43577051e+00 3.05082690e+00 27 -1.98218133e+00 -2.79266360e+00 1.15908058e+00 | -1.98218133e+00 -2.79266360e+00 1.15908058e+00 28 -8.54100687e+04 -5.77390306e+04 9.94669261e+03 | -8.54100687e+04 -5.77390306e+04 9.94669261e+03 29 8.54145349e+04 5.77482998e+04 -9.94998198e+03 | 8.54145349e+04 5.77482998e+04 -9.94998198e+03 30 -1.47224675e+02 -2.89249228e+02 2.90606531e+03 | -1.47224675e+02 -2.89249228e+02 2.90606531e+03 31 4.62403919e-01 1.86877708e+00 3.26723551e+00 | 4.62403919e-01 1.86877708e+00 3.26723551e+00 32 -7.12590045e+01 -2.11340624e+02 -7.58801776e+01 | -7.12590045e+01 -2.11340624e+02 -7.58801776e+01 33 -4.77434156e+01 1.68812854e+02 1.15789962e+02 | -4.77434156e+01 1.68812854e+02 1.15789962e+02 34 1.28680451e+02 4.16044582e+01 -5.17675916e+01 | 1.28680451e+02 4.16044582e+01 -5.17675916e+01 35 3.92021344e+01 7.86487562e-01 -5.24948234e+01 | 3.92021344e+01 7.86487562e-01 -5.24948234e+01 36 -2.69041147e+01 -1.44690921e+01 -2.01171736e+01 | -2.69041147e+01 -1.44690921e+01 -2.01171736e+01 37 2.97748397e+01 1.93384340e+01 1.51123408e+01 | 2.97748397e+01 1.93384340e+01 1.51123408e+01 38 -1.31492284e+00 8.30901969e+00 7.92923974e+00 | -1.31492284e+00 8.30901969e+00 7.92923974e+00 39 -1.89654406e+05 -2.67504554e+05 3.78154237e+05 | -1.89654406e+05 -2.67504554e+05 3.78154237e+05 40 1.54883361e+04 -1.62182887e+04 1.61250387e+04 | 1.54883361e+04 -1.62182887e+04 1.61250387e+04 41 -4.21611782e+02 -3.91760539e+01 -4.67362828e+01 | -4.21611782e+02 -3.91760539e+01 -4.67362828e+01 42 -1.86686938e+03 6.22837323e+02 5.47821605e+02 | -1.86686938e+03 6.22837323e+02 5.47821605e+02 43 3.44591478e+02 -4.70748027e+02 -5.39992238e+02 | 3.44591478e+02 -4.70748027e+02 -5.39992238e+02 44 2.84889214e+02 -8.61142375e+01 1.92611140e+02 | 2.84889214e+02 -8.61142375e+01 1.92611140e+02 45 -1.68033820e+00 4.98300079e+00 -1.15146933e+00 | -1.68033820e+00 4.98300079e+00 -1.15146933e+00 46 -1.19304095e+06 9.44759587e+04 -6.85594716e+05 | -1.19304095e+06 9.44759587e+04 -6.85594716e+05 47 1.19285311e+06 -9.47614055e+04 6.85653115e+05 | 1.19285311e+06 -9.47614055e+04 6.85653115e+05 48 -3.82748263e+03 1.72919278e+04 1.00766053e+04 | -3.82748263e+03 1.72919278e+04 1.00766053e+04 49 3.66303999e+00 2.51221148e+00 -2.65023011e+00 | 3.66303999e+00 2.51221148e+00 -2.65023011e+00 50 -4.79540709e+03 1.70488399e+03 4.16079323e+03 | -4.79540709e+03 1.70488399e+03 4.16079323e+03 51 -1.05823414e+02 1.47160048e+02 -1.06464574e+02 | -1.05823414e+02 1.47160048e+02 -1.06464574e+02 52 1.89618210e+05 2.67500369e+05 -3.78108869e+05 | 1.89618210e+05 2.67500369e+05 -3.78108869e+05 53 -3.82532480e-01 7.08815180e-02 -4.44212021e+00 | -3.82532480e-01 7.08815180e-02 -4.44212021e+00 54 -1.03575017e+02 -3.89928894e+01 -2.02584625e+02 | -1.03575017e+02 -3.89928894e+01 -2.02584625e+02 55 1.02060901e+02 3.98893566e+01 2.00468577e+02 | 1.02060901e+02 3.98893566e+01 2.00468577e+02 56 -4.13675838e+04 -6.32396197e+03 3.26747782e+04 | -4.13675838e+04 -6.32396197e+03 3.26747782e+04 57 -1.79627678e+03 -2.34250478e+03 9.90593138e+02 | -1.79627678e+03 -2.34250478e+03 9.90593138e+02 58 1.77303123e+03 2.32635983e+03 -1.00900842e+03 | 1.77303123e+03 2.32635983e+03 -1.00900842e+03 59 1.55682968e+01 1.07297266e+01 1.51700609e+01 | 1.55682968e+01 1.07297266e+01 1.51700609e+01 60 -1.53716836e+02 7.53902166e+02 4.81470381e+02 | -1.53716836e+02 7.53902166e+02 4.81470381e+02 61 -2.04145559e+00 1.41747868e+00 -2.79614390e+00 | -2.04145559e+00 1.41747868e+00 -2.79614390e+00 62 1.15298182e+02 -1.38130033e+02 1.06931205e+02 | 1.15298182e+02 -1.38130033e+02 1.06931205e+02 63 -6.49684851e-01 -3.49984615e+00 -3.47778471e+00 | -6.49684851e-01 -3.49984615e+00 -3.47778471e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [54, 33, 57, 12, 35, 28, 21, 37, 31, 43, 14, 15, 3, 49, 10, 11, 63, 39, 44, 46, 29, 6, 36, 59, 30, 55, 62, 40, 5, 20, 24, 8, 61, 1, 41, 4, 22, 7, 45, 17, 27, 34, 53, 9, 18, 38, 19, 56, 52, 13, 51, 50, 48, 42, 0, 25, 47, 2, 60, 23, 58, 32, 26, 16] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -162.69430126550165 V(r_1,...,r_N) = -162.69430126550168 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.58285729e-01 1.49927692e+00 1.39723723e+00 | 5.58285729e-01 1.49927692e+00 1.39723723e+00 1 7.24712604e+00 8.57336384e+00 -7.53286585e-01 | 7.24712604e+00 8.57336384e+00 -7.53286585e-01 2 -5.17750555e+00 -3.20069075e+00 7.30828599e+00 | -5.17750555e+00 -3.20069075e+00 7.30828599e+00 3 6.22553990e-01 -1.45023365e+00 6.17449933e-01 | 6.22553990e-01 -1.45023365e+00 6.17449933e-01 4 2.58523068e-02 2.14601594e+00 -2.61923043e-01 | 2.58523068e-02 2.14601594e+00 -2.61923043e-01 5 -3.54899015e+00 5.65638818e+00 5.93573665e+00 | -3.54899015e+00 5.65638818e+00 5.93573665e+00 6 4.79862903e+00 -2.23986083e+00 -2.38421742e+00 | 4.79862903e+00 -2.23986083e+00 -2.38421742e+00 7 -4.50920377e+00 4.51243096e-01 3.13353458e+00 | -4.50920377e+00 4.51243096e-01 3.13353458e+00 8 8.77563356e-01 1.52506087e+00 1.10073548e+00 | 8.77563356e-01 1.52506087e+00 1.10073548e+00 9 -2.88197588e+00 4.80716314e+00 3.34260033e+00 | -2.88197588e+00 4.80716314e+00 3.34260033e+00 10 -3.33345133e+01 -2.60786227e+01 -5.99557446e+01 | -3.33345133e+01 -2.60786227e+01 -5.99557446e+01 11 2.68846044e+01 3.01402420e+01 6.76736103e+01 | 2.68846044e+01 3.01402420e+01 6.76736103e+01 12 -1.80324601e+00 2.90022603e+00 -3.16936520e-01 | -1.80324601e+00 2.90022603e+00 -3.16936520e-01 13 1.08457277e+01 -9.93960455e+00 -1.12530142e+01 | 1.08457277e+01 -9.93960455e+00 -1.12530142e+01 14 2.22611349e+00 3.43534688e+00 2.94481573e+00 | 2.22611349e+00 3.43534688e+00 2.94481573e+00 15 -2.76190748e+00 -2.30573251e+00 -5.73899748e+00 | -2.76190748e+00 -2.30573251e+00 -5.73899748e+00 16 4.93325644e+00 1.70588833e+00 6.66614270e+00 | 4.93325644e+00 1.70588833e+00 6.66614270e+00 17 3.74674549e+00 -5.20156019e+00 1.76710635e+00 | 3.74674549e+00 -5.20156019e+00 1.76710635e+00 18 -2.91401184e+01 -8.69681127e+00 -3.28773567e+01 | -2.91401184e+01 -8.69681127e+00 -3.28773567e+01 19 2.97633467e+01 7.71632160e+00 3.39759836e+01 | 2.97633467e+01 7.71632160e+00 3.39759836e+01 20 -1.69327233e+00 3.14065566e+00 1.46629493e+00 | -1.69327233e+00 3.14065566e+00 1.46629493e+00 21 -4.90622565e+00 -3.36895810e+00 -4.43306590e+00 | -4.90622565e+00 -3.36895810e+00 -4.43306590e+00 22 2.65775486e+00 2.20558415e-01 1.68347571e+00 | 2.65775486e+00 2.20558415e-01 1.68347571e+00 23 5.55755505e+00 -3.26692599e+00 3.18143655e+00 | 5.55755505e+00 -3.26692599e+00 3.18143655e+00 24 -8.75828327e-01 -1.37403338e+00 2.79814355e+00 | -8.75828327e-01 -1.37403338e+00 2.79814355e+00 25 -1.72564852e+00 3.45800823e+00 3.15781247e+00 | -1.72564852e+00 3.45800823e+00 3.15781247e+00 26 2.00639751e-01 -1.05621723e+00 2.65277328e+00 | 2.00639751e-01 -1.05621723e+00 2.65277328e+00 27 -1.61905861e+00 -7.36412868e-01 -2.05304319e-01 | -1.61905861e+00 -7.36412868e-01 -2.05304319e-01 28 2.32566374e+00 -6.24685667e+00 -4.58030391e+00 | 2.32566374e+00 -6.24685667e+00 -4.58030391e+00 29 -6.18220897e+00 3.33420755e+00 8.61338480e+00 | -6.18220897e+00 3.33420755e+00 8.61338480e+00 30 6.73407288e+00 -2.25550976e-01 1.93403578e+00 | 6.73407288e+00 -2.25550976e-01 1.93403578e+00 31 -4.34304213e+00 -7.39566388e+00 -4.18758880e+00 | -4.34304213e+00 -7.39566388e+00 -4.18758880e+00 32 2.34859042e+00 2.14894832e+00 7.86291893e-01 | 2.34859042e+00 2.14894832e+00 7.86291893e-01 33 8.11891557e+00 3.84636192e+00 -4.38363997e+00 | 8.11891557e+00 3.84636192e+00 -4.38363997e+00 34 -3.37548495e+00 -7.13834102e+00 2.24100046e+00 | -3.37548495e+00 -7.13834102e+00 2.24100046e+00 35 -1.35388889e-02 -3.09193587e+00 -4.06286674e+00 | -1.35388889e-02 -3.09193587e+00 -4.06286674e+00 36 5.55651368e+00 3.03511926e+00 5.43250573e+00 | 5.55651368e+00 3.03511926e+00 5.43250573e+00 37 -5.33387199e+00 -1.06398510e+00 -7.60001488e+00 | -5.33387199e+00 -1.06398510e+00 -7.60001488e+00 38 1.92651347e+00 1.22285185e+00 -1.44560539e+00 | 1.92651347e+00 1.22285185e+00 -1.44560539e+00 39 1.61198799e+00 1.65746385e+00 -2.97934849e+00 | 1.61198799e+00 1.65746385e+00 -2.97934849e+00 40 -1.44970168e-01 2.36820354e+00 1.44859046e+00 | -1.44970168e-01 2.36820354e+00 1.44859046e+00 41 1.58133916e+00 -9.05374942e-01 1.17017378e+00 | 1.58133916e+00 -9.05374942e-01 1.17017378e+00 42 -1.23433584e+01 1.08942367e+01 1.11565186e+01 | -1.23433584e+01 1.08942367e+01 1.11565186e+01 43 -7.39789813e+00 2.34690235e+00 4.79495262e+00 | -7.39789813e+00 2.34690235e+00 4.79495262e+00 44 8.65362558e-01 6.12557230e+00 -6.46256926e-01 | 8.65362558e-01 6.12557230e+00 -6.46256926e-01 45 -4.32758825e+00 -3.53550276e+00 -1.63484066e+00 | -4.32758825e+00 -3.53550276e+00 -1.63484066e+00 46 2.75297907e-01 -3.03807618e-01 -7.72953552e-01 | 2.75297907e-01 -3.03807618e-01 -7.72953552e-01 47 9.49568939e-01 2.92799699e+00 -7.95396253e+00 | 9.49568939e-01 2.92799699e+00 -7.95396253e+00 48 7.48178869e+00 -1.56603962e+00 -5.13534463e+00 | 7.48178869e+00 -1.56603962e+00 -5.13534463e+00 49 1.66830292e+00 -2.33548695e-01 3.67293407e+00 | 1.66830292e+00 -2.33548695e-01 3.67293407e+00 50 -8.49217489e+00 -9.40295436e+01 -2.77139118e+02 | -8.49217489e+00 -9.40295436e+01 -2.77139118e+02 51 1.92362071e+00 9.40241799e+01 2.72926657e+02 | 1.92362071e+00 9.40241799e+01 2.72926657e+02 52 1.38951350e+00 4.95098510e+00 7.16749070e-01 | 1.38951350e+00 4.95098510e+00 7.16749070e-01 53 -3.64624390e+00 -1.57500323e+00 -8.07725625e+00 | -3.64624390e+00 -1.57500323e+00 -8.07725625e+00 54 7.91294626e+00 -1.44879994e+00 2.67709553e+00 | 7.91294626e+00 -1.44879994e+00 2.67709553e+00 55 -5.03465452e+00 -2.42233833e+00 -4.91145091e+00 | -5.03465452e+00 -2.42233833e+00 -4.91145091e+00 56 -9.66609610e-02 -1.94070901e+00 -5.40976079e+00 | -9.66609610e-02 -1.94070901e+00 -5.40976079e+00 57 -1.12331806e+00 1.67571149e+00 3.51464881e+00 | -1.12331806e+00 1.67571149e+00 3.51464881e+00 58 4.19229131e+00 1.64318491e+00 -6.51282963e+00 | 4.19229131e+00 1.64318491e+00 -6.51282963e+00 59 -2.84930946e+00 -4.40054233e+00 -3.00708618e+00 | -2.84930946e+00 -4.40054233e+00 -3.00708618e+00 60 2.48594553e+00 -2.41919109e+00 -3.07372769e-01 | 2.48594553e+00 -2.41919109e+00 -3.07372769e-01 61 -2.44811382e+00 -1.49267193e+00 -1.87264460e+00 | -2.44811382e+00 -1.49267193e+00 -1.87264460e+00 62 2.66899259e+00 -7.05781634e+00 6.25306774e-01 | 2.66899259e+00 -7.05781634e+00 6.25306774e-01 63 -1.83305064e+00 -2.16879816e+00 -1.71392866e+00 | -1.83305064e+00 -2.16879816e+00 -1.71392866e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ca (Configuration in file "config-Ca.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 46, 57, 20, 31, 27, 15, 24, 30, 53, 13, 59, 63, 10, 54, 6, 62, 42, 51, 48, 3, 39, 45, 25, 7, 23, 0, 5, 29, 28, 8, 4, 44, 36, 47, 40, 33, 55, 58, 21, 35, 60, 17, 49, 32, 22, 1, 34, 19, 43, 56, 18, 61, 9, 14, 37, 50, 2, 38, 11, 41, 52, 16, 12] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 216923.45002661634 V(r_1,...,r_N) = 216923.4500266166 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.87737034e+01 -3.29098491e+01 -2.15808490e+01 | -1.87737034e+01 -3.29098491e+01 -2.15808490e+01 1 1.51956393e+05 -1.06594856e+05 -1.90497667e+05 | 1.51956393e+05 -1.06594856e+05 -1.90497667e+05 2 1.62668752e+02 4.82643331e+01 -1.25478682e+02 | 1.62668752e+02 4.82643331e+01 -1.25478682e+02 3 -5.07542007e+02 1.50217407e+02 -2.40079913e+02 | -5.07542007e+02 1.50217407e+02 -2.40079913e+02 4 -3.65198052e+02 -5.10154668e+02 -7.90293059e+02 | -3.65198052e+02 -5.10154668e+02 -7.90293059e+02 5 8.01439662e+02 4.94958824e+02 -6.35826656e+01 | 8.01439662e+02 4.94958824e+02 -6.35826656e+01 6 -1.52119839e+05 1.06589289e+05 1.90622069e+05 | -1.52119839e+05 1.06589289e+05 1.90622069e+05 7 -8.33473321e+01 2.41309096e+02 -1.01766798e+02 | -8.33473321e+01 2.41309096e+02 -1.01766798e+02 8 -8.02695089e+00 -1.78196377e+01 -6.28189758e+00 | -8.02695089e+00 -1.78196377e+01 -6.28189758e+00 9 -1.23324326e+03 -3.14392374e+03 -1.64584553e+03 | -1.23324326e+03 -3.14392374e+03 -1.64584553e+03 10 1.99299220e+03 6.72470710e+02 -2.02140900e+03 | 1.99299220e+03 6.72470710e+02 -2.02140900e+03 11 4.13112416e+02 -9.47051307e+02 -6.15891928e+02 | 4.13112416e+02 -9.47051307e+02 -6.15891928e+02 12 -9.36715979e+03 -4.89588062e+03 -7.79300911e+03 | -9.36715979e+03 -4.89588062e+03 -7.79300911e+03 13 9.36652104e+03 4.89649315e+03 7.79294702e+03 | 9.36652104e+03 4.89649315e+03 7.79294702e+03 14 -9.60765799e+03 -9.66388774e+03 -5.19952708e+03 | -9.60765799e+03 -9.66388774e+03 -5.19952708e+03 15 9.01841453e+03 1.17379688e+04 9.04022855e+03 | 9.01841453e+03 1.17379688e+04 9.04022855e+03 16 -1.91389252e+01 -9.07843701e+00 -2.13170804e+01 | -1.91389252e+01 -9.07843701e+00 -2.13170804e+01 17 -2.52425932e+04 -1.82484599e+04 -5.26337938e+04 | -2.52425932e+04 -1.82484599e+04 -5.26337938e+04 18 -3.10086988e+01 -1.57426599e+01 -2.88376122e+01 | -3.10086988e+01 -1.57426599e+01 -2.88376122e+01 19 -5.27227188e+02 8.38091710e+02 -7.82585239e+02 | -5.27227188e+02 8.38091710e+02 -7.82585239e+02 20 2.20880781e+04 1.87763610e+04 5.02399415e+04 | 2.20880781e+04 1.87763610e+04 5.02399415e+04 21 2.47841707e+03 -5.25944350e+02 1.54954668e+03 | 2.47841707e+03 -5.25944350e+02 1.54954668e+03 22 -6.62664447e+00 1.17291261e+01 7.29068888e+00 | -6.62664447e+00 1.17291261e+01 7.29068888e+00 23 -3.87631018e+00 7.10027400e+00 -1.05009450e+00 | -3.87631018e+00 7.10027400e+00 -1.05009450e+00 24 -9.37895839e+02 -6.87646186e+02 -7.23129239e+02 | -9.37895839e+02 -6.87646186e+02 -7.23129239e+02 25 -1.63162221e+03 -3.00475899e+03 3.56629031e+03 | -1.63162221e+03 -3.00475899e+03 3.56629031e+03 26 2.54593774e+03 3.39192603e+03 -3.19505606e+03 | 2.54593774e+03 3.39192603e+03 -3.19505606e+03 27 1.15074177e+02 1.95883587e+02 1.84875296e+02 | 1.15074177e+02 1.95883587e+02 1.84875296e+02 28 -5.57273863e+02 -1.48488582e+03 -5.62055005e+02 | -5.57273863e+02 -1.48488582e+03 -5.62055005e+02 29 6.64996853e+02 2.63867616e+03 1.01931698e+03 | 6.64996853e+02 2.63867616e+03 1.01931698e+03 30 -5.62761023e+00 -1.33461549e+03 2.76785859e+02 | -5.62761023e+00 -1.33461549e+03 2.76785859e+02 31 -1.88474654e+02 7.49187539e+02 5.82413957e+01 | -1.88474654e+02 7.49187539e+02 5.82413957e+01 32 -1.77740255e+03 -9.05226063e+03 -1.86371105e+04 | -1.77740255e+03 -9.05226063e+03 -1.86371105e+04 33 -1.68849125e+02 -1.14088132e+04 -2.77419039e+04 | -1.68849125e+02 -1.14088132e+04 -2.77419039e+04 34 2.77280324e+03 1.40495703e+03 -6.60782297e+02 | 2.77280324e+03 1.40495703e+03 -6.60782297e+02 35 -2.63572910e+04 2.94399347e+04 -9.69754749e+04 | -2.63572910e+04 2.94399347e+04 -9.69754749e+04 36 -5.71907883e+03 -6.58743821e+03 -1.04966017e+04 | -5.71907883e+03 -6.58743821e+03 -1.04966017e+04 37 5.72986151e+03 6.57146746e+03 1.05059067e+04 | 5.72986151e+03 6.57146746e+03 1.05059067e+04 38 -1.37089160e+03 1.88906158e+04 4.79163099e+04 | -1.37089160e+03 1.88906158e+04 4.79163099e+04 39 -1.85794802e+03 -3.80524731e+03 4.20041183e+03 | -1.85794802e+03 -3.80524731e+03 4.20041183e+03 40 -2.32760826e+02 -5.04065359e+02 -1.08743093e+02 | -2.32760826e+02 -5.04065359e+02 -1.08743093e+02 41 2.28969572e+02 2.22185133e+02 3.31454353e+02 | 2.28969572e+02 2.22185133e+02 3.31454353e+02 42 -9.45611376e+03 -1.60123262e+04 -1.47101361e+04 | -9.45611376e+03 -1.60123262e+04 -1.47101361e+04 43 1.11161851e+04 1.45611739e+04 1.37608673e+04 | 1.11161851e+04 1.45611739e+04 1.37608673e+04 44 -8.54383619e+03 6.10741079e+02 -6.46130077e+03 | -8.54383619e+03 6.10741079e+02 -6.46130077e+03 45 8.55266755e+03 -6.17225024e+02 6.46954376e+03 | 8.55266755e+03 -6.17225024e+02 6.46954376e+03 46 1.11979762e+04 -3.16243761e+04 8.97531851e+04 | 1.11979762e+04 -3.16243761e+04 8.97531851e+04 47 1.51215394e+04 2.20135311e+03 7.25148270e+03 | 1.51215394e+04 2.20135311e+03 7.25148270e+03 48 -7.55648251e+03 -1.37458703e+04 -1.58136804e+04 | -7.55648251e+03 -1.37458703e+04 -1.58136804e+04 49 7.51591072e+03 1.36864025e+04 1.56732240e+04 | 7.51591072e+03 1.36864025e+04 1.56732240e+04 50 -2.89096229e+02 1.36092871e+02 1.35037694e+02 | -2.89096229e+02 1.36092871e+02 1.35037694e+02 51 6.34600385e+00 2.54663520e+02 -1.15808302e+02 | 6.34600385e+00 2.54663520e+02 -1.15808302e+02 52 1.86723546e+03 3.79063473e+03 -4.18890694e+03 | 1.86723546e+03 3.79063473e+03 -4.18890694e+03 53 -3.32407049e+02 -6.04847848e+01 2.39926281e+02 | -3.32407049e+02 -6.04847848e+01 2.39926281e+02 54 -4.92028433e+02 -7.55614061e+02 -4.42228430e+02 | -4.92028433e+02 -7.55614061e+02 -4.42228430e+02 55 4.85075903e+02 8.53377803e+02 5.75290369e+02 | 4.85075903e+02 8.53377803e+02 5.75290369e+02 56 -4.41207741e+03 -9.89614310e+04 -2.33988070e+05 | -4.41207741e+03 -9.89614310e+04 -2.33988070e+05 57 3.51935423e+03 9.93168337e+04 2.33591776e+05 | 3.51935423e+03 9.93168337e+04 2.33591776e+05 58 -9.44881886e+05 2.27721372e+05 -6.66788485e+05 | -9.44881886e+05 2.27721372e+05 -6.66788485e+05 59 9.45546792e+05 -2.27829426e+05 6.67430815e+05 | 9.45546792e+05 -2.27829426e+05 6.67430815e+05 60 2.01454012e+02 8.48009422e+02 1.82300037e+03 | 2.01454012e+02 8.48009422e+02 1.82300037e+03 61 8.73833371e-01 5.03331718e-01 6.83698696e-01 | 8.73833371e-01 5.03331718e-01 6.83698696e-01 62 -1.90891278e+03 -3.04261121e+03 -1.42234428e+03 | -1.90891278e+03 -3.04261121e+03 -1.42234428e+03 63 2.35212613e+03 3.17456051e+03 1.60536586e+03 | 2.35212613e+03 3.17456051e+03 1.60536586e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cd (Configuration in file "config-Cd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [55, 35, 20, 60, 53, 15, 40, 49, 38, 59, 29, 51, 31, 17, 42, 5, 25, 13, 43, 54, 2, 46, 58, 48, 57, 16, 52, 41, 45, 10, 62, 12, 34, 36, 32, 1, 33, 61, 8, 44, 6, 27, 14, 18, 39, 28, 21, 56, 23, 7, 63, 11, 26, 4, 19, 0, 47, 24, 22, 9, 3, 37, 30, 50] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1684.298660618703 V(r_1,...,r_N) = 1684.2986606187 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.90904982e-02 4.19552239e-02 5.97190303e-02 | 5.90904982e-02 4.19552239e-02 5.97190303e-02 1 -1.68691201e+01 6.17150441e+01 -1.49183446e+01 | -1.68691201e+01 6.17150441e+01 -1.49183446e+01 2 2.83745274e+00 1.51773993e+00 -3.70741647e+00 | 2.83745274e+00 1.51773993e+00 -3.70741647e+00 3 -3.63720343e-02 -3.07530462e+00 -7.85499790e-01 | -3.63720343e-02 -3.07530462e+00 -7.85499790e-01 4 1.48500468e+01 -6.39517084e+01 1.82757677e+01 | 1.48500468e+01 -6.39517084e+01 1.82757677e+01 5 6.54846472e+02 -3.65395933e+02 -5.65612012e+02 | 6.54846472e+02 -3.65395933e+02 -5.65612012e+02 6 -1.00948255e+03 -4.28565473e+02 -8.37938821e+02 | -1.00948255e+03 -4.28565473e+02 -8.37938821e+02 7 1.04355742e+03 3.52054704e+02 7.84779239e+02 | 1.04355742e+03 3.52054704e+02 7.84779239e+02 8 -2.58054747e+02 -2.40095963e+02 -2.32356393e+02 | -2.58054747e+02 -2.40095963e+02 -2.32356393e+02 9 4.29255208e+02 -1.48432235e+02 -2.43427615e+02 | 4.29255208e+02 -1.48432235e+02 -2.43427615e+02 10 -5.56373456e+01 -1.29054819e+01 -3.57967648e+01 | -5.56373456e+01 -1.29054819e+01 -3.57967648e+01 11 5.60225789e+01 1.35548323e+01 3.56975690e+01 | 5.60225789e+01 1.35548323e+01 3.56975690e+01 12 -7.54978260e-01 -1.34446594e+00 -4.87902440e-01 | -7.54978260e-01 -1.34446594e+00 -4.87902440e-01 13 2.79569335e+00 -1.05506900e+00 -1.37460554e+00 | 2.79569335e+00 -1.05506900e+00 -1.37460554e+00 14 -1.71864557e+02 3.87834995e+02 4.75693230e+02 | -1.71864557e+02 3.87834995e+02 4.75693230e+02 15 -9.98849518e+02 5.03425320e+01 -5.27904543e+02 | -9.98849518e+02 5.03425320e+01 -5.27904543e+02 16 4.59871960e-02 -4.45046251e-02 7.08592862e-02 | 4.59871960e-02 -4.45046251e-02 7.08592862e-02 17 6.66585559e+01 -5.07184033e+01 -6.90786708e+01 | 6.66585559e+01 -5.07184033e+01 -6.90786708e+01 18 -2.57701594e+01 -9.76782428e+01 -4.06252441e+01 | -2.57701594e+01 -9.76782428e+01 -4.06252441e+01 19 3.19319744e+01 1.02358230e+02 3.46818767e+01 | 3.19319744e+01 1.02358230e+02 3.46818767e+01 20 -1.74733206e+02 -9.38218461e+01 -5.48844589e+01 | -1.74733206e+02 -9.38218461e+01 -5.48844589e+01 21 1.76805635e+02 8.51408359e+01 5.75119212e+01 | 1.76805635e+02 8.51408359e+01 5.75119212e+01 22 -8.47618749e+01 5.52124400e+01 6.24715517e+01 | -8.47618749e+01 5.52124400e+01 6.24715517e+01 23 -1.95607040e+00 1.50999023e+00 -8.79705650e-01 | -1.95607040e+00 1.50999023e+00 -8.79705650e-01 24 3.28203508e+01 -3.07408073e+02 -5.30924632e+02 | 3.28203508e+01 -3.07408073e+02 -5.30924632e+02 25 -3.18704501e+01 3.00732871e+02 5.20246406e+02 | -3.18704501e+01 3.00732871e+02 5.20246406e+02 26 -9.32924078e-01 -1.77062014e-01 -1.27547283e+00 | -9.32924078e-01 -1.77062014e-01 -1.27547283e+00 27 3.96585990e-01 2.10834368e+00 -5.90224083e-01 | 3.96585990e-01 2.10834368e+00 -5.90224083e-01 28 7.24045495e-01 1.43129145e-01 1.77026648e-01 | 7.24045495e-01 1.43129145e-01 1.77026648e-01 29 1.56254737e+00 -2.65276298e+00 3.96595400e-01 | 1.56254737e+00 -2.65276298e+00 3.96595400e-01 30 1.17612442e+00 9.79744666e+00 8.48146252e+00 | 1.17612442e+00 9.79744666e+00 8.48146252e+00 31 -2.37837240e+01 3.34697209e+01 -3.27135694e+01 | -2.37837240e+01 3.34697209e+01 -3.27135694e+01 32 -1.87329832e+03 -5.12316105e+02 -2.03479488e+03 | -1.87329832e+03 -5.12316105e+02 -2.03479488e+03 33 1.87417480e+03 5.08092690e+02 2.03123389e+03 | 1.87417480e+03 5.08092690e+02 2.03123389e+03 34 -6.51413614e+02 3.62535804e+02 5.67813539e+02 | -6.51413614e+02 3.62535804e+02 5.67813539e+02 35 2.12045406e+00 -2.71320281e+01 -2.32572461e+01 | 2.12045406e+00 -2.71320281e+01 -2.32572461e+01 36 -3.30134487e+00 -2.06773241e+00 -2.21224507e+00 | -3.30134487e+00 -2.06773241e+00 -2.21224507e+00 37 -1.42585323e+02 -1.51219366e+02 1.43240439e+02 | -1.42585323e+02 -1.51219366e+02 1.43240439e+02 38 -1.86739195e+00 4.01672450e+00 2.38971149e+00 | -1.86739195e+00 4.01672450e+00 2.38971149e+00 39 -6.77016693e+00 -2.18265166e+01 6.41766895e+00 | -6.77016693e+00 -2.18265166e+01 6.41766895e+00 40 -7.82229968e+00 -1.41157092e+01 -1.13748288e+01 | -7.82229968e+00 -1.41157092e+01 -1.13748288e+01 41 3.54923927e+00 1.65808462e+01 8.83429697e+00 | 3.54923927e+00 1.65808462e+01 8.83429697e+00 42 7.77633404e+02 -1.33145621e+02 3.91892911e+02 | 7.77633404e+02 -1.33145621e+02 3.91892911e+02 43 2.21970965e+02 8.34379846e+01 1.36075805e+02 | 2.21970965e+02 8.34379846e+01 1.36075805e+02 44 3.29028754e+00 -4.70702896e+00 6.59295384e-01 | 3.29028754e+00 -4.70702896e+00 6.59295384e-01 45 5.94198601e-01 1.37146266e+00 2.12766786e+00 | 5.94198601e-01 1.37146266e+00 2.12766786e+00 46 1.40744761e+02 1.37518432e+02 -1.49010591e+02 | 1.40744761e+02 1.37518432e+02 -1.49010591e+02 47 7.30839455e+00 1.33626967e+01 1.03455812e+01 | 7.30839455e+00 1.33626967e+01 1.03455812e+01 48 -3.87169527e+01 7.94620981e+01 5.19418873e+01 | -3.87169527e+01 7.94620981e+01 5.19418873e+01 49 5.48588878e+02 -7.00213809e+02 -2.90843056e+02 | 5.48588878e+02 -7.00213809e+02 -2.90843056e+02 50 -9.14510660e+02 -7.26896045e+02 -8.89683030e+02 | -9.14510660e+02 -7.26896045e+02 -8.89683030e+02 51 9.16478964e+02 7.26577331e+02 8.91044102e+02 | 9.16478964e+02 7.26577331e+02 8.91044102e+02 52 -2.15359637e+02 -6.03416030e+01 1.67222670e+01 | -2.15359637e+02 -6.03416030e+01 1.67222670e+01 53 7.76049970e+01 -1.41210692e+01 5.11252239e+00 | 7.76049970e+01 -1.41210692e+01 5.11252239e+00 54 -5.53933740e+02 6.96222160e+02 2.84359860e+02 | -5.53933740e+02 6.96222160e+02 2.84359860e+02 55 5.04017524e+00 3.90489559e+00 6.67615735e+00 | 5.04017524e+00 3.90489559e+00 6.67615735e+00 56 7.13567930e+00 -8.17178633e-01 1.02261022e+01 | 7.13567930e+00 -8.17178633e-01 1.02261022e+01 57 4.88613362e+00 3.27387403e+00 -4.22708799e+00 | 4.88613362e+00 3.27387403e+00 -4.22708799e+00 58 -8.38576127e+02 -1.50095935e+03 -6.79727689e+02 | -8.38576127e+02 -1.50095935e+03 -6.79727689e+02 59 8.62073555e+02 1.46892159e+03 7.12270283e+02 | 8.62073555e+02 1.46892159e+03 7.12270283e+02 60 -2.60427453e-01 -2.53242538e+00 2.28521766e+00 | -2.60427453e-01 -2.53242538e+00 2.28521766e+00 61 -6.48855225e-02 4.64500963e-02 -7.99158735e-03 | -6.48855225e-02 4.64500963e-02 -7.99158735e-03 62 1.33017801e+02 1.25198609e+02 -6.04350581e-01 | 1.33017801e+02 1.25198609e+02 -6.04350581e-01 63 1.28004367e+00 1.67565436e+00 8.12468689e-01 | 1.28004367e+00 1.67565436e+00 8.12468689e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ce (Configuration in file "config-Ce.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [29, 54, 20, 42, 30, 38, 59, 34, 43, 58, 31, 16, 55, 49, 15, 14, 11, 36, 32, 23, 2, 62, 47, 19, 60, 27, 56, 25, 51, 0, 4, 10, 18, 35, 7, 33, 17, 50, 5, 46, 48, 53, 3, 8, 45, 44, 39, 22, 40, 13, 37, 28, 61, 41, 1, 12, 26, 63, 9, 6, 24, 52, 21, 57] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 15560250.241011178 V(r_1,...,r_N) = 15560250.241011178 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.48983412e+03 -1.46059164e+03 -1.78099794e+03 | -1.48983412e+03 -1.46059164e+03 -1.78099794e+03 1 -5.02457554e+06 -9.55706004e+06 7.37652142e+06 | -5.02457554e+06 -9.55706004e+06 7.37652142e+06 2 4.98368804e+06 9.60006629e+06 -7.42712904e+06 | 4.98368804e+06 9.60006629e+06 -7.42712904e+06 3 1.57592555e+05 -6.56234120e+05 -6.60600139e+05 | 1.57592555e+05 -6.56234120e+05 -6.60600139e+05 4 -6.96363791e+04 -1.61481684e+05 -2.59562793e+04 | -6.96363791e+04 -1.61481684e+05 -2.59562793e+04 5 -2.88507408e+06 -2.87131133e+06 5.56839389e+06 | -2.88507408e+06 -2.87131133e+06 5.56839389e+06 6 -1.30712739e+03 2.95626193e+02 1.67187156e+02 | -1.30712739e+03 2.95626193e+02 1.67187156e+02 7 -2.82517668e+05 1.42225339e+05 -2.44075294e+05 | -2.82517668e+05 1.42225339e+05 -2.44075294e+05 8 -2.27153952e+03 -3.09143061e+03 -1.52841688e+03 | -2.27153952e+03 -3.09143061e+03 -1.52841688e+03 9 -1.57661183e+06 -9.21481313e+05 1.42837337e+06 | -1.57661183e+06 -9.21481313e+05 1.42837337e+06 10 1.58177008e+06 9.22047641e+05 -1.43574065e+06 | 1.58177008e+06 9.22047641e+05 -1.43574065e+06 11 3.09377339e+03 2.02421522e+03 1.78359390e+03 | 3.09377339e+03 2.02421522e+03 1.78359390e+03 12 -2.92745482e+03 -4.46106958e+03 -2.79635308e+03 | -2.92745482e+03 -4.46106958e+03 -2.79635308e+03 13 1.12230074e+04 1.63698328e+03 -2.11748448e+02 | 1.12230074e+04 1.63698328e+03 -2.11748448e+02 14 2.98120338e+06 2.97560794e+06 -5.49355531e+06 | 2.98120338e+06 2.97560794e+06 -5.49355531e+06 15 -6.08627732e+04 -6.52140132e+04 3.66943614e+04 | -6.08627732e+04 -6.52140132e+04 3.66943614e+04 16 -3.89643172e+05 -5.34023790e+05 -6.61830209e+05 | -3.89643172e+05 -5.34023790e+05 -6.61830209e+05 17 -1.83818237e+06 -1.59814843e+06 2.79668365e+06 | -1.83818237e+06 -1.59814843e+06 2.79668365e+06 18 2.98676831e+06 1.38071803e+06 -2.39523751e+06 | 2.98676831e+06 1.38071803e+06 -2.39523751e+06 19 1.99532185e+02 6.18554470e+03 1.85169585e+03 | 1.99532185e+02 6.18554470e+03 1.85169585e+03 20 -1.95289983e+05 6.36695525e+05 7.09435863e+05 | -1.95289983e+05 6.36695525e+05 7.09435863e+05 21 -8.96964283e+06 7.91686534e+06 -1.01572626e+07 | -8.96964283e+06 7.91686534e+06 -1.01572626e+07 22 -7.76857613e+05 7.60942961e+05 2.47062207e+05 | -7.76857613e+05 7.60942961e+05 2.47062207e+05 23 -2.41529601e+04 1.96834632e+04 -1.06975321e+04 | -2.41529601e+04 1.96834632e+04 -1.06975321e+04 24 4.46525333e+02 -1.02980460e+04 -8.36016156e+04 | 4.46525333e+02 -1.02980460e+04 -8.36016156e+04 25 6.96989143e+04 1.51296404e+03 -1.70767726e+04 | 6.96989143e+04 1.51296404e+03 -1.70767726e+04 26 -3.90521877e+03 -2.43075943e+03 -1.33495435e+04 | -3.90521877e+03 -2.43075943e+03 -1.33495435e+04 27 4.15450083e+03 2.80494290e+03 1.31080803e+04 | 4.15450083e+03 2.80494290e+03 1.31080803e+04 28 -3.63136658e+06 -9.63435022e+05 -2.47866564e+06 | -3.63136658e+06 -9.63435022e+05 -2.47866564e+06 29 3.69348623e+06 1.03469779e+06 2.43620381e+06 | 3.69348623e+06 1.03469779e+06 2.43620381e+06 30 -2.90477448e+05 -3.40678164e+05 -4.35399562e+05 | -2.90477448e+05 -3.40678164e+05 -4.35399562e+05 31 2.75939716e+05 3.77217310e+05 4.86422528e+05 | 2.75939716e+05 3.77217310e+05 4.86422528e+05 32 -1.89045914e+03 -1.77719988e+03 -3.39985574e+03 | -1.89045914e+03 -1.77719988e+03 -3.39985574e+03 33 1.34840857e+05 -5.63807355e+03 -1.71828362e+05 | 1.34840857e+05 -5.63807355e+03 -1.71828362e+05 34 -5.37156808e+05 -3.95071210e+05 4.71853659e+04 | -5.37156808e+05 -3.95071210e+05 4.71853659e+04 35 7.90016982e+05 -6.44301919e+04 3.01294608e+05 | 7.90016982e+05 -6.44301919e+04 3.01294608e+05 36 1.91232751e+04 -3.66090647e+04 8.50746846e+03 | 1.91232751e+04 -3.66090647e+04 8.50746846e+03 37 1.58703762e+03 -1.88059455e+03 2.01598954e+03 | 1.58703762e+03 -1.88059455e+03 2.01598954e+03 38 -1.75609915e+05 1.79094331e+04 1.51268983e+05 | -1.75609915e+05 1.79094331e+04 1.51268983e+05 39 1.18016103e+04 2.04901960e+04 2.49079534e+04 | 1.18016103e+04 2.04901960e+04 2.49079534e+04 40 2.90175765e+03 -2.03414468e+04 -3.66986752e+03 | 2.90175765e+03 -2.03414468e+04 -3.66986752e+03 41 3.04341701e+07 -2.40442044e+07 -3.34234685e+07 | 3.04341701e+07 -2.40442044e+07 -3.34234685e+07 42 4.09223157e+04 3.08014690e+04 -6.73178416e+04 | 4.09223157e+04 3.08014690e+04 -6.73178416e+04 43 9.60827626e+05 -4.35134360e+05 -6.11313732e+05 | 9.60827626e+05 -4.35134360e+05 -6.11313732e+05 44 -2.85874362e+04 -2.29015569e+04 -1.44461770e+04 | -2.85874362e+04 -2.29015569e+04 -1.44461770e+04 45 2.98925377e+04 2.13493772e+04 1.62341891e+04 | 2.98925377e+04 2.13493772e+04 1.62341891e+04 46 -3.04762548e+07 2.40129749e+07 3.35063921e+07 | -3.04762548e+07 2.40129749e+07 3.35063921e+07 47 -5.06776454e+04 -2.30488470e+04 5.36389584e+04 | -5.06776454e+04 -2.30488470e+04 5.36389584e+04 48 -1.42783935e+04 -4.04937795e+03 -9.29053120e+03 | -1.42783935e+04 -4.04937795e+03 -9.29053120e+03 49 7.40530437e+04 -5.64465617e+04 -3.75568790e+04 | 7.40530437e+04 -5.64465617e+04 -3.75568790e+04 50 -2.10817878e+05 3.39460311e+05 1.81267617e+05 | -2.10817878e+05 3.39460311e+05 1.81267617e+05 51 -4.81388713e+06 8.88851885e+06 -6.64958935e+06 | -4.81388713e+06 8.88851885e+06 -6.64958935e+06 52 -1.62048578e+05 -5.44184894e+05 -3.79341021e+05 | -1.62048578e+05 -5.44184894e+05 -3.79341021e+05 53 1.69592766e+05 5.37366664e+05 3.89369822e+05 | 1.69592766e+05 5.37366664e+05 3.89369822e+05 54 -8.03564610e+04 6.37439708e+04 4.69469232e+04 | -8.03564610e+04 6.37439708e+04 4.69469232e+04 55 1.05987369e+02 5.18911216e+02 5.23965768e+02 | 1.05987369e+02 5.18911216e+02 5.23965768e+02 56 9.22789817e+06 -7.96409363e+06 9.84685336e+06 | 9.22789817e+06 -7.96409363e+06 9.84685336e+06 57 -1.19328352e+05 1.90251661e+05 -6.00306005e+04 | -1.19328352e+05 1.90251661e+05 -6.00306005e+04 58 -8.62982287e+06 -1.29981818e+07 -1.31575963e+07 | -8.62982287e+06 -1.29981818e+07 -1.31575963e+07 59 8.63547727e+06 1.30039517e+07 1.31552270e+07 | 8.63547727e+06 1.30039517e+07 1.31552270e+07 60 -7.90174573e+05 2.63299946e+05 6.24913899e+05 | -7.90174573e+05 2.63299946e+05 6.24913899e+05 61 2.49552991e+03 2.66063769e+03 3.07419995e+03 | 2.49552991e+03 2.66063769e+03 3.07419995e+03 62 4.83118367e+06 -8.86712786e+06 6.67140225e+06 | 4.83118367e+06 -8.86712786e+06 6.67140225e+06 63 1.52862534e+03 1.40492499e+03 1.61784124e+03 | 1.52862534e+03 1.40492499e+03 1.61784124e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cf (Configuration in file "config-Cf.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [14, 2, 1, 58, 43, 55, 56, 22, 17, 49, 59, 29, 26, 51, 0, 21, 20, 8, 35, 32, 16, 15, 7, 53, 44, 61, 12, 28, 27, 11, 57, 42, 19, 46, 60, 18, 45, 63, 48, 40, 39, 54, 31, 4, 24, 36, 33, 52, 38, 9, 62, 13, 47, 23, 41, 5, 6, 30, 3, 10, 34, 25, 50, 37] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 25257519.558877565 V(r_1,...,r_N) = 25257519.55887752 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.35446750e+08 9.81304306e+07 -1.49992807e+08 | -1.35446750e+08 9.81304306e+07 -1.49992807e+08 1 1.35446755e+08 -9.81304450e+07 1.49992786e+08 | 1.35446755e+08 -9.81304450e+07 1.49992786e+08 2 -1.14803477e+03 -1.44833650e+03 -3.83077726e+03 | -1.14803477e+03 -1.44833650e+03 -3.83077726e+03 3 1.26376122e+05 -1.59105771e+05 -1.85136353e+05 | 1.26376122e+05 -1.59105771e+05 -1.85136353e+05 4 -1.05019909e+01 -2.32851836e+01 -7.57145015e+00 | -1.05019909e+01 -2.32851836e+01 -7.57145015e+00 5 -4.99932979e+02 -4.44771470e+02 1.32972490e+02 | -4.99932979e+02 -4.44771470e+02 1.32972490e+02 6 -2.42672118e+02 -1.69535043e+02 -1.61428170e+02 | -2.42672118e+02 -1.69535043e+02 -1.61428170e+02 7 -1.57900714e+03 -7.19216535e+02 1.26836281e+03 | -1.57900714e+03 -7.19216535e+02 1.26836281e+03 8 -3.46401718e+03 -3.11210563e+02 -1.82207374e+03 | -3.46401718e+03 -3.11210563e+02 -1.82207374e+03 9 2.46219416e+03 -7.17513189e+02 2.16360161e+03 | 2.46219416e+03 -7.17513189e+02 2.16360161e+03 10 7.34371125e+02 5.75338598e+02 -7.07750607e+02 | 7.34371125e+02 5.75338598e+02 -7.07750607e+02 11 -4.73605632e+04 -3.93889449e+04 -1.25994148e+05 | -4.73605632e+04 -3.93889449e+04 -1.25994148e+05 12 1.31229232e+02 -1.11366576e+02 1.70736459e+02 | 1.31229232e+02 -1.11366576e+02 1.70736459e+02 13 3.98265257e+02 -3.61433651e+02 -7.23690109e+02 | 3.98265257e+02 -3.61433651e+02 -7.23690109e+02 14 -1.16574189e+04 -4.31868529e+04 -4.74357926e+04 | -1.16574189e+04 -4.31868529e+04 -4.74357926e+04 15 9.76895748e+07 -7.97990689e+07 -5.48935345e+07 | 9.76895748e+07 -7.97990689e+07 -5.48935345e+07 16 -4.19770481e+01 -2.86741633e+01 -3.00574754e+01 | -4.19770481e+01 -2.86741633e+01 -3.00574754e+01 17 -1.96086825e+01 -1.20264072e+03 1.21868355e+03 | -1.96086825e+01 -1.20264072e+03 1.21868355e+03 18 2.25978153e+02 1.10788581e+03 -1.40413665e+03 | 2.25978153e+02 1.10788581e+03 -1.40413665e+03 19 -1.66268523e+01 6.79963200e+01 -1.96089686e+01 | -1.66268523e+01 6.79963200e+01 -1.96089686e+01 20 -1.24418110e+05 1.60487678e+05 1.87145256e+05 | -1.24418110e+05 1.60487678e+05 1.87145256e+05 21 -5.34011066e+02 8.50723980e+02 -4.16025863e+01 | -5.34011066e+02 8.50723980e+02 -4.16025863e+01 22 -8.93433468e+02 -1.21369931e+03 -2.48768571e+01 | -8.93433468e+02 -1.21369931e+03 -2.48768571e+01 23 6.71191917e+02 1.34045356e+03 1.78710588e+02 | 6.71191917e+02 1.34045356e+03 1.78710588e+02 24 -3.76803173e+04 -6.73577114e+03 -3.30222918e+04 | -3.76803173e+04 -6.73577114e+03 -3.30222918e+04 25 3.75043507e+04 6.73706194e+03 3.29994538e+04 | 3.75043507e+04 6.73706194e+03 3.29994538e+04 26 -4.06384322e+01 -4.07028521e+01 -1.24509967e+02 | -4.06384322e+01 -4.07028521e+01 -1.24509967e+02 27 9.54877771e+01 1.27217023e+02 8.66392322e+01 | 9.54877771e+01 1.27217023e+02 8.66392322e+01 28 4.76352245e+04 3.92645594e+04 1.25792576e+05 | 4.76352245e+04 3.92645594e+04 1.25792576e+05 29 1.11735121e+03 -6.35328175e+02 -4.12810449e+02 | 1.11735121e+03 -6.35328175e+02 -4.12810449e+02 30 4.27453824e+02 5.87413260e+02 -5.12737977e+02 | 4.27453824e+02 5.87413260e+02 -5.12737977e+02 31 -4.19767781e+02 1.32258520e+03 -3.68230927e+02 | -4.19767781e+02 1.32258520e+03 -3.68230927e+02 32 -2.03004708e+01 -1.24367696e+01 -8.34913087e+00 | -2.03004708e+01 -1.24367696e+01 -8.34913087e+00 33 7.87022578e+03 -5.87188208e+04 2.52425123e+03 | 7.87022578e+03 -5.87188208e+04 2.52425123e+03 34 -7.94599333e+03 5.86244426e+04 -2.54310818e+03 | -7.94599333e+03 5.86244426e+04 -2.54310818e+03 35 -1.83303207e+03 -1.71441523e+03 2.66025014e+03 | -1.83303207e+03 -1.71441523e+03 2.66025014e+03 36 -1.22053544e+01 -6.64371665e+01 -1.73530788e+01 | -1.22053544e+01 -6.64371665e+01 -1.73530788e+01 37 -1.98369270e+05 -2.65281331e+05 1.97309301e+05 | -1.98369270e+05 -2.65281331e+05 1.97309301e+05 38 -1.36075646e+03 -1.12493280e+03 -8.34917656e+02 | -1.36075646e+03 -1.12493280e+03 -8.34917656e+02 39 -8.53762944e+04 -2.50354042e+04 4.50001434e+04 | -8.53762944e+04 -2.50354042e+04 4.50001434e+04 40 -6.78188967e+03 -1.26270555e+04 -1.74074746e+04 | -6.78188967e+03 -1.26270555e+04 -1.74074746e+04 41 4.73458736e+03 1.29897900e+04 1.71158430e+04 | 4.73458736e+03 1.29897900e+04 1.71158430e+04 42 3.07027529e+02 -1.16104668e+04 -3.62853723e+03 | 3.07027529e+02 -1.16104668e+04 -3.62853723e+03 43 -3.68035313e+02 1.18404505e+04 3.78482553e+03 | -3.68035313e+02 1.18404505e+04 3.78482553e+03 44 1.94731516e+03 -5.90346335e+02 3.89535416e+02 | 1.94731516e+03 -5.90346335e+02 3.89535416e+02 45 2.34606232e+01 1.58226626e+01 2.78806964e+01 | 2.34606232e+01 1.58226626e+01 2.78806964e+01 46 1.98387449e+05 2.65247763e+05 -1.97187247e+05 | 1.98387449e+05 2.65247763e+05 -1.97187247e+05 47 -4.34022053e+03 -7.21949472e+03 7.94358698e+03 | -4.34022053e+03 -7.21949472e+03 7.94358698e+03 48 -1.16947001e+04 -1.97322598e+04 -1.06902941e+04 | -1.16947001e+04 -1.97322598e+04 -1.06902941e+04 49 -1.16733046e+05 -2.18600398e+05 2.12679541e+05 | -1.16733046e+05 -2.18600398e+05 2.12679541e+05 50 1.28344053e+05 2.38279326e+05 -2.01995526e+05 | 1.28344053e+05 2.38279326e+05 -2.01995526e+05 51 5.90576658e+01 1.07079491e+02 2.33181765e+00 | 5.90576658e+01 1.07079491e+02 2.33181765e+00 52 8.31200481e+04 2.24660359e+04 -4.90086005e+04 | 8.31200481e+04 2.24660359e+04 -4.90086005e+04 53 3.50796008e+03 3.78590200e+03 4.93589593e+03 | 3.50796008e+03 3.78590200e+03 4.93589593e+03 54 -1.72628869e+03 -5.33971822e+03 -1.13573206e+04 | -1.72628869e+03 -5.33971822e+03 -1.13573206e+04 55 1.70699864e+03 5.36557680e+03 1.13820605e+04 | 1.70699864e+03 5.36557680e+03 1.13820605e+04 56 -9.76745867e+07 7.98436004e+07 5.49390149e+07 | -9.76745867e+07 7.98436004e+07 5.49390149e+07 57 -1.34023116e+03 8.86819658e+02 -1.30567183e+03 | -1.34023116e+03 8.86819658e+02 -1.30567183e+03 58 -3.60284132e+02 2.46118196e+02 1.40736874e+03 | -3.60284132e+02 2.46118196e+02 1.40736874e+03 59 -2.81653307e-01 9.14090775e-02 1.10796231e+00 | -2.81653307e-01 9.14090775e-02 1.10796231e+00 60 -6.86864621e+04 -9.97488658e+04 -9.33098170e+04 | -6.86864621e+04 -9.97488658e+04 -9.33098170e+04 61 7.41942581e+04 1.06381340e+05 8.71799224e+04 | 7.41942581e+04 1.06381340e+05 8.71799224e+04 62 -8.78167842e+05 -7.49309488e+05 -7.27565422e+05 | -8.78167842e+05 -7.49309488e+05 -7.27565422e+05 63 8.78168924e+05 7.49354353e+05 7.27679831e+05 | 8.78168924e+05 7.49354353e+05 7.27679831e+05 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cl (Configuration in file "config-Cl.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 8, 7, 37, 55, 53, 29, 2, 1, 40, 13, 28, 33, 10, 43, 50, 20, 62, 44, 0, 16, 34, 48, 54, 47, 30, 42, 35, 11, 6, 25, 51, 63, 12, 21, 27, 41, 3, 45, 58, 9, 36, 26, 14, 18, 38, 60, 24, 22, 61, 15, 31, 59, 5, 23, 4, 57, 56, 39, 52, 46, 49, 17, 32] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 3940.740481293752 V(r_1,...,r_N) = 3940.7404812937552 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.33725401e+00 3.77785934e+00 4.96906421e+00 | 4.33725401e+00 3.77785934e+00 4.96906421e+00 1 -7.67416395e+00 -7.20432866e+01 -3.20355532e+01 | -7.67416395e+00 -7.20432866e+01 -3.20355532e+01 2 4.20268940e+01 -3.42049051e-01 -2.38763494e+01 | 4.20268940e+01 -3.42049051e-01 -2.38763494e+01 3 -1.34073115e+03 -3.51259915e+02 4.32080665e+02 | -1.34073115e+03 -3.51259915e+02 4.32080665e+02 4 -2.12844484e+00 1.04995096e+01 -1.80870581e+00 | -2.12844484e+00 1.04995096e+01 -1.80870581e+00 5 2.19430345e+01 -7.35914805e+00 -1.38530035e+01 | 2.19430345e+01 -7.35914805e+00 -1.38530035e+01 6 -5.35560333e+01 2.98109512e+01 -8.78905498e+00 | -5.35560333e+01 2.98109512e+01 -8.78905498e+00 7 4.54590127e+01 2.95446844e+01 4.02487680e+01 | 4.54590127e+01 2.95446844e+01 4.02487680e+01 8 4.30059520e-01 7.58200525e-01 6.81737727e+00 | 4.30059520e-01 7.58200525e-01 6.81737727e+00 9 -4.93677460e+01 4.46446204e+01 -1.50257531e+01 | -4.93677460e+01 4.46446204e+01 -1.50257531e+01 10 1.89701137e+00 3.58847087e+00 6.55504389e+00 | 1.89701137e+00 3.58847087e+00 6.55504389e+00 11 -6.37301646e+00 2.41232012e+00 2.47791627e+00 | -6.37301646e+00 2.41232012e+00 2.47791627e+00 12 4.10402359e+01 -4.14588619e+01 4.02503312e+00 | 4.10402359e+01 -4.14588619e+01 4.02503312e+00 13 3.02088310e+02 -1.00475924e+03 -4.44307639e+02 | 3.02088310e+02 -1.00475924e+03 -4.44307639e+02 14 -1.13555486e+01 -8.01339433e+00 -1.16105868e+01 | -1.13555486e+01 -8.01339433e+00 -1.16105868e+01 15 1.34932906e+01 5.00958829e+00 7.63637156e+00 | 1.34932906e+01 5.00958829e+00 7.63637156e+00 16 5.91881785e+00 -1.07987288e+00 7.95129920e+00 | 5.91881785e+00 -1.07987288e+00 7.95129920e+00 17 -6.76218736e+01 -3.26014624e+02 -4.40474072e+02 | -6.76218736e+01 -3.26014624e+02 -4.40474072e+02 18 -2.60867279e+03 -3.33671272e+03 -3.74468523e+03 | -2.60867279e+03 -3.33671272e+03 -3.74468523e+03 19 2.60137824e+03 3.32452555e+03 3.76175369e+03 | 2.60137824e+03 3.32452555e+03 3.76175369e+03 20 3.44198975e+02 -2.67594309e+02 2.92715984e+02 | 3.44198975e+02 -2.67594309e+02 2.92715984e+02 21 -1.60850869e+02 -5.75263994e+01 8.20509139e+01 | -1.60850869e+02 -5.75263994e+01 8.20509139e+01 22 -2.85161055e+02 5.66892013e+02 1.45982940e+02 | -2.85161055e+02 5.66892013e+02 1.45982940e+02 23 -9.01118805e+01 1.16029519e+02 -1.12387076e+02 | -9.01118805e+01 1.16029519e+02 -1.12387076e+02 24 1.31489866e+03 2.45667200e+02 -4.62919708e+02 | 1.31489866e+03 2.45667200e+02 -4.62919708e+02 25 -1.49465391e+03 6.73138778e+02 -9.60475831e+02 | -1.49465391e+03 6.73138778e+02 -9.60475831e+02 26 -2.01090144e+03 -2.68016345e+03 -2.24788566e+03 | -2.01090144e+03 -2.68016345e+03 -2.24788566e+03 27 2.00724186e+03 2.67514134e+03 2.25132734e+03 | 2.00724186e+03 2.67514134e+03 2.25132734e+03 28 1.52167382e+03 -5.73419135e+02 1.01054186e+03 | 1.52167382e+03 -5.73419135e+02 1.01054186e+03 29 -8.03331724e+00 4.90407893e-01 -3.13095558e+00 | -8.03331724e+00 4.90407893e-01 -3.13095558e+00 30 1.80283859e+02 8.49994448e+01 -7.46154722e+01 | 1.80283859e+02 8.49994448e+01 -7.46154722e+01 31 -1.65526397e+03 9.75481661e+02 -1.58374897e+03 | -1.65526397e+03 9.75481661e+02 -1.58374897e+03 32 -1.09599792e+03 -1.31089752e+03 -5.34675246e+02 | -1.09599792e+03 -1.31089752e+03 -5.34675246e+02 33 1.21820125e+03 1.21865244e+03 3.91164184e+02 | 1.21820125e+03 1.21865244e+03 3.91164184e+02 34 -2.00820153e+01 1.30050387e+01 1.81124726e+01 | -2.00820153e+01 1.30050387e+01 1.81124726e+01 35 2.02582203e+03 -1.00989854e+03 -1.35507277e+03 | 2.02582203e+03 -1.00989854e+03 -1.35507277e+03 36 -1.10567937e-01 7.47413699e+00 -3.04261950e+00 | -1.10567937e-01 7.47413699e+00 -3.04261950e+00 37 -6.32716000e+02 -3.48044333e+02 7.10181018e+02 | -6.32716000e+02 -3.48044333e+02 7.10181018e+02 38 -1.06400875e+02 9.92267993e+01 1.46473340e+02 | -1.06400875e+02 9.92267993e+01 1.46473340e+02 39 4.40625789e+00 -5.68888041e+00 -7.73889681e+00 | 4.40625789e+00 -5.68888041e+00 -7.73889681e+00 40 1.79692621e+00 9.27775096e+00 -9.30198096e-01 | 1.79692621e+00 9.27775096e+00 -9.30198096e-01 41 1.62786203e+00 -1.19887687e+00 -3.81661655e+00 | 1.62786203e+00 -1.19887687e+00 -3.81661655e+00 42 -3.12152789e+02 1.01250939e+03 4.55197775e+02 | -3.12152789e+02 1.01250939e+03 4.55197775e+02 43 -5.69663336e+00 7.33724716e-01 1.94551501e+00 | -5.69663336e+00 7.33724716e-01 1.94551501e+00 44 -1.44964761e+02 -3.01257234e+02 -5.14390041e+01 | -1.44964761e+02 -3.01257234e+02 -5.14390041e+01 45 1.40956667e+02 3.06221657e+02 4.47044098e+01 | 1.40956667e+02 3.06221657e+02 4.47044098e+01 46 6.26240008e+02 3.50466082e+02 -7.13364300e+02 | 6.26240008e+02 3.50466082e+02 -7.13364300e+02 47 -3.64343349e-01 9.16962582e-01 -5.37360386e+00 | -3.64343349e-01 9.16962582e-01 -5.37360386e+00 48 -1.57940908e+01 1.61861506e+01 1.97543019e+01 | -1.57940908e+01 1.61861506e+01 1.97543019e+01 49 1.03671102e+01 -1.89469286e+01 8.18332290e+00 | 1.03671102e+01 -1.89469286e+01 8.18332290e+00 50 9.92879135e+01 -1.14050613e+02 9.54469421e+01 | 9.92879135e+01 -1.14050613e+02 9.54469421e+01 51 -2.32141360e+00 -7.08416627e+00 -3.67286545e+00 | -2.32141360e+00 -7.08416627e+00 -3.67286545e+00 52 -2.02715131e+03 1.01772353e+03 1.34862437e+03 | -2.02715131e+03 1.01772353e+03 1.34862437e+03 53 -6.12087391e+03 -4.17684132e+03 -1.03421132e+03 | -6.12087391e+03 -4.17684132e+03 -1.03421132e+03 54 -5.49256195e-02 4.01152454e+00 2.64106190e+00 | -5.49256195e-02 4.01152454e+00 2.64106190e+00 55 -7.67894311e-01 -3.82471828e+00 -5.52227230e+00 | -7.67894311e-01 -3.82471828e+00 -5.52227230e+00 56 1.91479889e+00 1.89365986e+00 2.34758393e+00 | 1.91479889e+00 1.89365986e+00 2.34758393e+00 57 -6.39811060e+00 -7.55883829e+00 6.98713425e+00 | -6.39811060e+00 -7.55883829e+00 6.98713425e+00 58 -4.90608438e+03 -5.70981878e+03 -3.19682735e+03 | -4.90608438e+03 -5.70981878e+03 -3.19682735e+03 59 6.55672180e+03 4.72896153e+03 4.77534225e+03 | 6.55672180e+03 4.72896153e+03 4.77534225e+03 60 -6.11180111e+02 -9.05352263e+02 -2.85084576e+02 | -6.11180111e+02 -9.05352263e+02 -2.85084576e+02 61 6.03616185e+02 9.03164163e+02 2.77493036e+02 | 6.03616185e+02 9.03164163e+02 2.77493036e+02 62 6.12313760e+03 4.17015015e+03 1.02398379e+03 | 6.12313760e+03 4.17015015e+03 1.02398379e+03 63 -8.36481380e-01 -4.77739779e+00 -3.31552969e+00 | -8.36481380e-01 -4.77739779e+00 -3.31552969e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cm (Configuration in file "config-Cm.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [24, 44, 27, 41, 50, 13, 52, 58, 53, 49, 46, 54, 61, 5, 33, 47, 17, 16, 37, 59, 29, 45, 23, 22, 0, 48, 28, 2, 26, 20, 39, 60, 40, 14, 51, 55, 62, 18, 63, 30, 32, 3, 57, 56, 1, 21, 10, 15, 25, 9, 4, 34, 6, 8, 11, 35, 43, 42, 7, 19, 31, 12, 36, 38] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 329962.2027312051 V(r_1,...,r_N) = 329962.20273120503 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.24209933e+03 -2.07187964e+03 -3.27286193e+03 | -2.24209933e+03 -2.07187964e+03 -3.27286193e+03 1 -2.73269758e+03 2.58115754e+03 1.10417019e+03 | -2.73269758e+03 2.58115754e+03 1.10417019e+03 2 9.67574770e+02 8.84126897e+02 -1.46549493e+03 | 9.67574770e+02 8.84126897e+02 -1.46549493e+03 3 -5.15621625e+04 -8.73897666e+04 3.86529471e+04 | -5.15621625e+04 -8.73897666e+04 3.86529471e+04 4 -2.04133944e+04 -1.59161435e+04 -2.00678665e+04 | -2.04133944e+04 -1.59161435e+04 -2.00678665e+04 5 8.21939324e+03 3.05304750e+04 -1.39275461e+04 | 8.21939324e+03 3.05304750e+04 -1.39275461e+04 6 -6.94988296e+02 6.95530604e+02 2.33820294e+02 | -6.94988296e+02 6.95530604e+02 2.33820294e+02 7 -6.82159315e+04 -4.87008456e+04 5.59903154e+04 | -6.82159315e+04 -4.87008456e+04 5.59903154e+04 8 -5.26544170e+01 -4.04288631e+01 -1.93937825e+01 | -5.26544170e+01 -4.04288631e+01 -1.93937825e+01 9 8.35120018e+04 9.58463905e+04 -6.29936618e+04 | 8.35120018e+04 9.58463905e+04 -6.29936618e+04 10 7.96100712e+03 1.06238575e+04 -5.34526042e+04 | 7.96100712e+03 1.06238575e+04 -5.34526042e+04 11 7.82895536e+04 -3.07048119e+04 -1.94571859e+05 | 7.82895536e+04 -3.07048119e+04 -1.94571859e+05 12 1.59209808e+04 -1.41240366e+05 4.51187625e+04 | 1.59209808e+04 -1.41240366e+05 4.51187625e+04 13 4.27889229e+03 -3.74375308e+03 -4.54117274e+03 | 4.27889229e+03 -3.74375308e+03 -4.54117274e+03 14 -1.06816948e+05 3.50690579e+04 7.07926550e+04 | -1.06816948e+05 3.50690579e+04 7.07926550e+04 15 -2.84980836e+04 3.16483874e+03 3.34439010e+04 | -2.84980836e+04 3.16483874e+03 3.34439010e+04 16 -5.09314427e+00 -1.42378892e+01 -1.21766395e+01 | -5.09314427e+00 -1.42378892e+01 -1.21766395e+01 17 8.76023535e+03 -1.01856577e+04 -9.57001241e+03 | 8.76023535e+03 -1.01856577e+04 -9.57001241e+03 18 -1.42829505e+02 -2.05826383e+02 -7.78571960e+02 | -1.42829505e+02 -2.05826383e+02 -7.78571960e+02 19 -6.78597435e+02 2.01719951e+03 -1.63718514e+03 | -6.78597435e+02 2.01719951e+03 -1.63718514e+03 20 6.66992113e+04 4.83866069e+04 -5.49795965e+04 | 6.66992113e+04 4.83866069e+04 -5.49795965e+04 21 -1.11449077e+05 -9.43460761e+04 5.52700090e+04 | -1.11449077e+05 -9.43460761e+04 5.52700090e+04 22 -3.84632214e+04 -2.27752778e+04 -3.70329983e+04 | -3.84632214e+04 -2.27752778e+04 -3.70329983e+04 23 2.47035490e+04 3.59106067e+04 4.27043582e+04 | 2.47035490e+04 3.59106067e+04 4.27043582e+04 24 -1.37618423e+05 -1.55450844e+05 -1.71166625e+05 | -1.37618423e+05 -1.55450844e+05 -1.71166625e+05 25 1.90437322e+05 2.41873116e+05 1.30683528e+05 | 1.90437322e+05 2.41873116e+05 1.30683528e+05 26 -3.37679504e+02 -1.91234624e+03 -1.27614130e+03 | -3.37679504e+02 -1.91234624e+03 -1.27614130e+03 27 5.01535004e+02 1.96215822e+03 1.21367964e+03 | 5.01535004e+02 1.96215822e+03 1.21367964e+03 28 -4.76942351e+04 2.65320136e+04 1.59747467e+05 | -4.76942351e+04 2.65320136e+04 1.59747467e+05 29 2.83081412e+03 -9.03994258e+02 -3.06549808e+03 | 2.83081412e+03 -9.03994258e+02 -3.06549808e+03 30 1.05299158e+05 8.91277542e+04 -5.93485155e+04 | 1.05299158e+05 8.91277542e+04 -5.93485155e+04 31 6.78559934e+03 6.46513760e+03 5.03226702e+03 | 6.78559934e+03 6.46513760e+03 5.03226702e+03 32 -2.12054202e+02 -8.63848354e+02 -2.41676072e+02 | -2.12054202e+02 -8.63848354e+02 -2.41676072e+02 33 2.24011648e+03 3.16416231e+03 -1.55430670e+04 | 2.24011648e+03 3.16416231e+03 -1.55430670e+04 34 9.51345287e+03 8.04053743e+03 -1.58382757e+04 | 9.51345287e+03 8.04053743e+03 -1.58382757e+04 35 -5.65642595e+03 5.47017674e+03 -4.51650171e+03 | -5.65642595e+03 5.47017674e+03 -4.51650171e+03 36 1.61086268e+04 -2.16833559e+04 5.54045271e+03 | 1.61086268e+04 -2.16833559e+04 5.54045271e+03 37 -1.58035631e+02 -1.28140495e+02 1.73694935e+02 | -1.58035631e+02 -1.28140495e+02 1.73694935e+02 38 -2.86742538e+04 9.17072468e+03 2.60271541e+04 | -2.86742538e+04 9.17072468e+03 2.60271541e+04 39 5.78277194e+02 1.77047015e+03 9.24738286e+02 | 5.78277194e+02 1.77047015e+03 9.24738286e+02 40 1.55645193e+04 -1.74526276e+04 3.71074713e+04 | 1.55645193e+04 -1.74526276e+04 3.71074713e+04 41 -1.02487893e+05 -1.73268967e+05 5.10823691e+04 | -1.02487893e+05 -1.73268967e+05 5.10823691e+04 42 9.88361506e+04 1.75820785e+05 -4.77722241e+04 | 9.88361506e+04 1.75820785e+05 -4.77722241e+04 43 7.39410486e+03 -1.75563672e+04 -4.69898408e+04 | 7.39410486e+03 -1.75563672e+04 -4.69898408e+04 44 -1.39137723e+03 -4.22028042e+03 -5.42205212e+03 | -1.39137723e+03 -4.22028042e+03 -5.42205212e+03 45 1.56959706e+03 3.91994363e+03 5.74488836e+03 | 1.56959706e+03 3.91994363e+03 5.74488836e+03 46 5.50737592e+03 -6.80228952e+03 6.20027854e+03 | 5.50737592e+03 -6.80228952e+03 6.20027854e+03 47 -1.88615890e+04 -1.15126862e+04 1.77421725e+04 | -1.88615890e+04 -1.15126862e+04 1.77421725e+04 48 -1.00233771e+05 -1.26653296e+05 -1.53999500e+05 | -1.00233771e+05 -1.26653296e+05 -1.53999500e+05 49 1.26556761e+05 1.00770372e+05 1.39673839e+05 | 1.26556761e+05 1.00770372e+05 1.39673839e+05 50 3.44753913e+03 -3.14751163e+03 3.81495680e+03 | 3.44753913e+03 -3.14751163e+03 3.81495680e+03 51 1.04244097e+03 5.65040850e+02 3.68378937e+02 | 1.04244097e+03 5.65040850e+02 3.68378937e+02 52 -6.81027102e+02 -6.19246334e+03 -1.89895785e+03 | -6.81027102e+02 -6.19246334e+03 -1.89895785e+03 53 -3.70195046e+03 5.30753763e+03 4.22407211e+03 | -3.70195046e+03 5.30753763e+03 4.22407211e+03 54 -2.98646472e+04 2.64588030e+04 1.23739817e+04 | -2.98646472e+04 2.64588030e+04 1.23739817e+04 55 1.61806516e+02 4.19584825e+02 3.20121652e+02 | 1.61806516e+02 4.19584825e+02 3.20121652e+02 56 -1.73981149e+03 8.19006467e+02 5.63432200e+02 | -1.73981149e+03 8.19006467e+02 5.63432200e+02 57 -5.69993293e+04 -1.19552051e+05 6.85313699e+04 | -5.69993293e+04 -1.19552051e+05 6.85313699e+04 58 5.34843768e+04 1.21762599e+05 -6.52092964e+04 | 5.34843768e+04 1.21762599e+05 -6.52092964e+04 59 4.82749757e+01 5.29578943e+01 4.48536563e+01 | 4.82749757e+01 5.29578943e+01 4.48536563e+01 60 -1.01613132e+05 -5.30191597e+04 -1.04730041e+04 | -1.01613132e+05 -5.30191597e+04 -1.04730041e+04 61 1.15089523e+05 8.25728184e+04 4.11216698e+04 | 1.15089523e+05 8.25728184e+04 4.11216698e+04 62 6.44703443e+03 -4.54563190e+03 -1.82157100e+03 | 6.44703443e+03 -4.54563190e+03 -1.82157100e+03 63 1.13660727e+03 4.44538382e+03 1.33797250e+03 | 1.13660727e+03 4.44538382e+03 1.33797250e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cn (Configuration in file "config-Cn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [23, 63, 53, 38, 5, 4, 60, 14, 52, 10, 9, 22, 37, 24, 7, 55, 32, 21, 56, 26, 47, 17, 11, 0, 13, 33, 19, 43, 40, 51, 36, 59, 16, 25, 61, 41, 30, 12, 3, 50, 28, 35, 45, 27, 49, 42, 48, 20, 46, 44, 39, 29, 8, 2, 57, 15, 18, 54, 62, 31, 6, 34, 58, 1] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 215.69864922420027 V(r_1,...,r_N) = 215.69864922420032 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.98005117e-02 4.10361131e-02 5.10376595e-02 | 2.98005117e-02 4.10361131e-02 5.10376595e-02 1 1.13416116e+01 -5.83828411e-01 -1.55672379e+01 | 1.13416116e+01 -5.83828411e-01 -1.55672379e+01 2 -4.98212714e+01 3.68031284e+00 -3.06072658e+01 | -4.98212714e+01 3.68031284e+00 -3.06072658e+01 3 4.96254451e+01 -3.68146436e+00 3.08947677e+01 | 4.96254451e+01 -3.68146436e+00 3.08947677e+01 4 -1.66622882e-01 -7.40744317e-01 4.32464217e-01 | -1.66622882e-01 -7.40744317e-01 4.32464217e-01 5 -8.85115168e+00 3.90719002e+00 -6.03795258e+00 | -8.85115168e+00 3.90719002e+00 -6.03795258e+00 6 -1.15980033e+01 1.32238209e+00 1.51170522e+01 | -1.15980033e+01 1.32238209e+00 1.51170522e+01 7 4.44652497e-01 -1.79127779e-01 -9.43059407e-01 | 4.44652497e-01 -1.79127779e-01 -9.43059407e-01 8 1.31652310e-02 5.98404457e-02 6.33441259e-02 | 1.31652310e-02 5.98404457e-02 6.33441259e-02 9 2.94250778e+00 -2.16659846e+00 -4.44496780e+00 | 2.94250778e+00 -2.16659846e+00 -4.44496780e+00 10 -8.82413811e+01 -1.95345730e+02 -1.21211810e+02 | -8.82413811e+01 -1.95345730e+02 -1.21211810e+02 11 9.18867994e+01 1.93827244e+02 1.17603371e+02 | 9.18867994e+01 1.93827244e+02 1.17603371e+02 12 -3.23659180e-01 -4.16218953e-01 -2.98590445e-01 | -3.23659180e-01 -4.16218953e-01 -2.98590445e-01 13 3.33025734e-01 4.90568088e-01 1.98501502e-01 | 3.33025734e-01 4.90568088e-01 1.98501502e-01 14 -2.58066741e+00 2.76307756e+00 4.40925833e+00 | -2.58066741e+00 2.76307756e+00 4.40925833e+00 15 -4.59197621e-01 2.04267619e-01 4.74790775e-01 | -4.59197621e-01 2.04267619e-01 4.74790775e-01 16 -6.32420368e+01 -2.94282314e+01 -4.77029269e+01 | -6.32420368e+01 -2.94282314e+01 -4.77029269e+01 17 5.79251537e+01 3.00007317e+01 4.49707769e+01 | 5.79251537e+01 3.00007317e+01 4.49707769e+01 18 -1.35012612e+00 -4.70317959e+00 -1.38203930e+01 | -1.35012612e+00 -4.70317959e+00 -1.38203930e+01 19 4.15563541e+00 5.95067717e+00 9.54135092e+00 | 4.15563541e+00 5.95067717e+00 9.54135092e+00 20 4.82833374e+00 -7.54356699e-01 1.75880841e+00 | 4.82833374e+00 -7.54356699e-01 1.75880841e+00 21 -1.54998246e+00 -1.84736488e+00 1.06331125e-01 | -1.54998246e+00 -1.84736488e+00 1.06331125e-01 22 1.07357710e-01 -5.79482869e-02 -2.89898634e-03 | 1.07357710e-01 -5.79482869e-02 -2.89898634e-03 23 -7.38859957e+01 4.94535177e+01 -1.11983202e+02 | -7.38859957e+01 4.94535177e+01 -1.11983202e+02 24 2.68228457e-01 1.39800715e-01 -1.19069133e-01 | 2.68228457e-01 1.39800715e-01 -1.19069133e-01 25 -3.78627149e+00 4.82707216e+00 -1.91734304e+00 | -3.78627149e+00 4.82707216e+00 -1.91734304e+00 26 4.50402675e-01 6.62219785e-01 -5.22058946e-01 | 4.50402675e-01 6.62219785e-01 -5.22058946e-01 27 -5.00056463e-02 -3.39240180e-02 4.27334917e-02 | -5.00056463e-02 -3.39240180e-02 4.27334917e-02 28 -1.72691832e-01 -3.97543837e+00 5.70336608e+00 | -1.72691832e-01 -3.97543837e+00 5.70336608e+00 29 2.70476888e+00 -1.46157324e+00 -1.65418390e+00 | 2.70476888e+00 -1.46157324e+00 -1.65418390e+00 30 1.49088126e+00 1.65167830e+00 -3.92580109e-01 | 1.49088126e+00 1.65167830e+00 -3.92580109e-01 31 2.24308707e-01 7.68000505e-02 -2.53130908e-02 | 2.24308707e-01 7.68000505e-02 -2.53130908e-02 32 4.00491930e-02 4.42794686e-02 -3.34758332e-02 | 4.00491930e-02 4.42794686e-02 -3.34758332e-02 33 4.03036235e+01 -6.97740026e+01 -4.80872815e+01 | 4.03036235e+01 -6.97740026e+01 -4.80872815e+01 34 -7.21672370e-01 -2.04216407e+00 -1.04968924e+00 | -7.21672370e-01 -2.04216407e+00 -1.04968924e+00 35 1.17361823e-01 8.59191310e-01 1.39333028e+00 | 1.17361823e-01 8.59191310e-01 1.39333028e+00 36 -6.56029448e+01 -5.18995590e+02 -5.28381324e+02 | -6.56029448e+01 -5.18995590e+02 -5.28381324e+02 37 6.51059700e+01 5.18877746e+02 5.28327511e+02 | 6.51059700e+01 5.18877746e+02 5.28327511e+02 38 -4.02011488e+01 6.97581103e+01 4.79438442e+01 | -4.02011488e+01 6.97581103e+01 4.79438442e+01 39 -2.27406746e+01 -2.12224313e+01 3.66838318e+01 | -2.27406746e+01 -2.12224313e+01 3.66838318e+01 40 8.93508311e+00 -4.61977936e+00 6.16186284e+00 | 8.93508311e+00 -4.61977936e+00 6.16186284e+00 41 -1.42843022e+02 -6.64189987e+01 9.09599623e+01 | -1.42843022e+02 -6.64189987e+01 9.09599623e+01 42 1.42757319e+02 6.66209207e+01 -9.06193162e+01 | 1.42757319e+02 6.66209207e+01 -9.06193162e+01 43 -1.13041425e-01 1.83855663e-02 -2.95823495e-02 | -1.13041425e-01 1.83855663e-02 -2.95823495e-02 44 -2.33156295e+00 -1.25089650e+00 -2.00210647e+00 | -2.33156295e+00 -1.25089650e+00 -2.00210647e+00 45 2.24639099e+00 1.34309274e+00 1.91519619e+00 | 2.24639099e+00 1.34309274e+00 1.91519619e+00 46 4.53479025e-01 2.67160398e-01 -1.74096224e-01 | 4.53479025e-01 2.67160398e-01 -1.74096224e-01 47 -5.30206437e-01 -7.45850408e-01 6.71625329e-01 | -5.30206437e-01 -7.45850408e-01 6.71625329e-01 48 -3.36129591e-01 1.24809637e-01 9.37082937e-01 | -3.36129591e-01 1.24809637e-01 9.37082937e-01 49 5.54490926e+01 -1.29074757e+01 -5.76763136e+01 | 5.54490926e+01 -1.29074757e+01 -5.76763136e+01 50 6.92292813e+01 -5.17615393e+01 1.13971172e+02 | 6.92292813e+01 -5.17615393e+01 1.13971172e+02 51 1.52267196e+00 1.41856226e+00 1.97518502e+00 | 1.52267196e+00 1.41856226e+00 1.97518502e+00 52 2.21585405e+01 2.04660982e+01 -3.75178973e+01 | 2.21585405e+01 2.04660982e+01 -3.75178973e+01 53 -2.82663461e+01 -1.22413647e+01 2.13315427e+01 | -2.82663461e+01 -1.22413647e+01 2.13315427e+01 54 -5.55764562e+01 1.25943473e+01 5.78916196e+01 | -5.55764562e+01 1.25943473e+01 5.78916196e+01 55 2.97081147e-02 3.02707992e-02 4.92662398e-02 | 2.97081147e-02 3.02707992e-02 4.92662398e-02 56 -4.79940320e+01 -1.05886084e+01 -2.22466250e+01 | -4.79940320e+01 -1.05886084e+01 -2.22466250e+01 57 1.01520821e+01 2.75917256e+01 -4.79718542e+01 | 1.01520821e+01 2.75917256e+01 -4.79718542e+01 58 -3.42937965e+00 8.37701432e-01 9.44472048e-01 | -3.42937965e+00 8.37701432e-01 9.44472048e-01 59 8.02911360e-01 7.99778636e-01 5.37805075e-01 | 8.02911360e-01 7.99778636e-01 5.37805075e-01 60 3.98831064e+01 -1.58126510e+01 7.07234783e+01 | 3.98831064e+01 -1.58126510e+01 7.07234783e+01 61 -8.13100590e-02 -6.55882703e-03 -5.92266045e-02 | -8.13100590e-02 -6.55882703e-03 -5.92266045e-02 62 2.88844669e+01 1.31370581e+01 -2.06342504e+01 | 2.88844669e+01 1.31370581e+01 -2.06342504e+01 63 3.77578752e-03 -8.40148720e-02 -5.28514697e-02 | 3.77578752e-03 -8.40148720e-02 -5.28514697e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Co (Configuration in file "config-Co.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [15, 40, 7, 10, 11, 37, 32, 2, 13, 52, 3, 4, 17, 8, 20, 0, 35, 12, 55, 43, 14, 44, 57, 56, 60, 33, 36, 48, 54, 46, 42, 53, 6, 25, 49, 16, 26, 5, 62, 61, 1, 45, 30, 19, 21, 41, 29, 58, 27, 34, 63, 59, 9, 31, 28, 18, 23, 22, 47, 51, 24, 39, 38, 50] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 26837.57856708337 V(r_1,...,r_N) = 26837.578567083347 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.20241823e+01 5.54888889e+00 -3.98775419e+01 | -6.20241823e+01 5.54888889e+00 -3.98775419e+01 1 -6.51470473e+03 3.27239096e+03 -2.70515864e+04 | -6.51470473e+03 3.27239096e+03 -2.70515864e+04 2 -1.69645197e+00 7.68731874e+00 -3.81865127e+00 | -1.69645197e+00 7.68731874e+00 -3.81865127e+00 3 -3.55701216e+02 -4.43566937e+02 -2.16115444e+02 | -3.55701216e+02 -4.43566937e+02 -2.16115444e+02 4 6.57512148e+03 -3.28221289e+03 2.70993013e+04 | 6.57512148e+03 -3.28221289e+03 2.70993013e+04 5 -1.13146621e+01 1.03376151e+01 -1.08387412e+01 | -1.13146621e+01 1.03376151e+01 -1.08387412e+01 6 3.77788762e+00 4.44532951e-01 1.59042213e-01 | 3.77788762e+00 4.44532951e-01 1.59042213e-01 7 -2.61844929e+02 -1.11512119e+02 4.18145363e+02 | -2.61844929e+02 -1.11512119e+02 4.18145363e+02 8 -2.62212257e+03 -2.28108831e+03 -4.54961668e+03 | -2.62212257e+03 -2.28108831e+03 -4.54961668e+03 9 2.16266162e+03 4.25811419e+03 3.74772893e+03 | 2.16266162e+03 4.25811419e+03 3.74772893e+03 10 -2.76967721e+03 -3.83363054e+03 -4.70333886e+03 | -2.76967721e+03 -3.83363054e+03 -4.70333886e+03 11 2.80853785e+03 3.79357235e+03 4.66316894e+03 | 2.80853785e+03 3.79357235e+03 4.66316894e+03 12 4.50595849e+02 -1.98053658e+03 8.11014119e+02 | 4.50595849e+02 -1.98053658e+03 8.11014119e+02 13 5.67961945e+02 -1.10242346e+03 -4.16834837e+02 | 5.67961945e+02 -1.10242346e+03 -4.16834837e+02 14 1.43882406e+02 -2.30911813e+02 7.00670105e+02 | 1.43882406e+02 -2.30911813e+02 7.00670105e+02 15 1.92097807e+04 -1.11539877e+03 -6.14680536e+03 | 1.92097807e+04 -1.11539877e+03 -6.14680536e+03 16 -2.63607717e+02 -1.73050112e+02 -3.96651737e+02 | -2.63607717e+02 -1.73050112e+02 -3.96651737e+02 17 1.74919374e+04 -4.30665161e+04 -5.84929851e+04 | 1.74919374e+04 -4.30665161e+04 -5.84929851e+04 18 -7.93514848e+00 -2.19393402e+01 -2.17739492e+01 | -7.93514848e+00 -2.19393402e+01 -2.17739492e+01 19 -6.34101700e+02 6.85374422e+02 -1.16866831e+03 | -6.34101700e+02 6.85374422e+02 -1.16866831e+03 20 2.76709743e+02 1.08582190e+02 -4.29074074e+02 | 2.76709743e+02 1.08582190e+02 -4.29074074e+02 21 -2.17553395e+02 1.89715992e+02 -8.31630914e+01 | -2.17553395e+02 1.89715992e+02 -8.31630914e+01 22 -1.72228995e+04 4.32395592e+04 5.88916472e+04 | -1.72228995e+04 4.32395592e+04 5.88916472e+04 23 -3.48231180e+01 2.84261498e+01 -1.55752536e+01 | -3.48231180e+01 2.84261498e+01 -1.55752536e+01 24 2.17291062e+02 6.78612837e+02 -4.76943696e+02 | 2.17291062e+02 6.78612837e+02 -4.76943696e+02 25 2.89665173e+00 -2.50649008e+00 -3.31666794e-01 | 2.89665173e+00 -2.50649008e+00 -3.31666794e-01 26 2.45452056e+00 -5.99913392e-01 -2.01467272e+00 | 2.45452056e+00 -5.99913392e-01 -2.01467272e+00 27 -2.28263550e+00 -1.94940924e+00 5.31645298e-01 | -2.28263550e+00 -1.94940924e+00 5.31645298e-01 28 -1.55475599e+01 5.83934270e+01 -3.52912364e+00 | -1.55475599e+01 5.83934270e+01 -3.52912364e+00 29 -2.02895923e+00 -3.73530598e-02 1.21723571e+00 | -2.02895923e+00 -3.73530598e-02 1.21723571e+00 30 6.27477630e+02 -6.66175694e+02 1.19072242e+03 | 6.27477630e+02 -6.66175694e+02 1.19072242e+03 31 -1.58766488e+02 1.24404644e+02 -1.88922311e+02 | -1.58766488e+02 1.24404644e+02 -1.88922311e+02 32 -5.55495236e+02 -1.57633021e+03 -1.16587761e+03 | -5.55495236e+02 -1.57633021e+03 -1.16587761e+03 33 4.66025873e+02 1.52427188e+03 1.20740731e+03 | 4.66025873e+02 1.52427188e+03 1.20740731e+03 34 9.61259113e+01 5.33867197e+01 -4.07147343e+01 | 9.61259113e+01 5.33867197e+01 -4.07147343e+01 35 -2.80355401e+02 -1.33812282e+02 4.03372799e+02 | -2.80355401e+02 -1.33812282e+02 4.03372799e+02 36 -4.67395378e-02 3.98085654e+00 -1.62850183e+00 | -4.67395378e-02 3.98085654e+00 -1.62850183e+00 37 -1.34751534e+00 -3.26057405e+00 8.28205665e-01 | -1.34751534e+00 -3.26057405e+00 8.28205665e-01 38 -1.33419807e+03 -2.41048116e+02 -1.16812287e+03 | -1.33419807e+03 -2.41048116e+02 -1.16812287e+03 39 1.33442028e+03 2.44019569e+02 1.16725762e+03 | 1.33442028e+03 2.44019569e+02 1.16725762e+03 40 -3.05635483e+02 -4.54321347e+02 -1.25984824e+02 | -3.05635483e+02 -4.54321347e+02 -1.25984824e+02 41 2.96722063e+02 4.28362185e+02 1.49470325e+02 | 2.96722063e+02 4.28362185e+02 1.49470325e+02 42 -3.29917920e+04 -1.77013022e+04 -3.75326478e+04 | -3.29917920e+04 -1.77013022e+04 -3.75326478e+04 43 3.24708963e+04 1.88031471e+04 3.79216383e+04 | 3.24708963e+04 1.88031471e+04 3.79216383e+04 44 -1.70542736e+04 -1.01125602e+04 -6.11099467e+03 | -1.70542736e+04 -1.01125602e+04 -6.11099467e+03 45 1.70516785e+04 1.01158189e+04 6.10710631e+03 | 1.70516785e+04 1.01158189e+04 6.10710631e+03 46 2.43056633e+00 -1.10299255e+00 -9.49099915e-01 | 2.43056633e+00 -1.10299255e+00 -9.49099915e-01 47 -3.84078900e+03 -3.27503505e+03 7.89126437e+03 | -3.84078900e+03 -3.27503505e+03 7.89126437e+03 48 -1.10713952e+01 9.40251489e-01 1.00397576e+01 | -1.10713952e+01 9.40251489e-01 1.00397576e+01 49 -6.68599881e+03 4.24732138e+03 -3.43744993e+03 | -6.68599881e+03 4.24732138e+03 -3.43744993e+03 50 -1.47661303e+02 -5.26354701e+01 -2.14442308e+02 | -1.47661303e+02 -5.26354701e+01 -2.14442308e+02 51 -2.87550626e+03 -4.34324844e+02 -3.91894852e+03 | -2.87550626e+03 -4.34324844e+02 -3.91894852e+03 52 6.63082692e+03 -4.23464709e+03 3.46520232e+03 | 6.63082692e+03 -4.23464709e+03 3.46520232e+03 53 -2.00294206e+03 -4.07331684e+03 1.72835256e+03 | -2.00294206e+03 -4.07331684e+03 1.72835256e+03 54 2.56385376e+00 -9.21907403e-01 -4.14076758e-01 | 2.56385376e+00 -9.21907403e-01 -4.14076758e-01 55 1.15332587e+00 -1.98349165e+00 -2.49071238e+00 | 1.15332587e+00 -1.98349165e+00 -2.49071238e+00 56 -1.86684946e+04 9.45960242e+02 5.78054222e+03 | -1.86684946e+04 9.45960242e+02 5.78054222e+03 57 5.34796226e+00 2.53468168e+01 2.36491662e+01 | 5.34796226e+00 2.53468168e+01 2.36491662e+01 58 9.39636202e+01 -1.45995046e+02 1.58938222e+02 | 9.39636202e+01 -1.45995046e+02 1.58938222e+02 59 6.90737393e+01 2.35439157e+01 3.38788167e+01 | 6.90737393e+01 2.35439157e+01 3.38788167e+01 60 3.81363857e+03 3.28985046e+03 -7.87413221e+03 | 3.81363857e+03 3.28985046e+03 -7.87413221e+03 61 -2.17474335e+00 -9.50882810e-01 -1.60705491e+00 | -2.17474335e+00 -9.50882810e-01 -1.60705491e+00 62 5.03464910e+03 4.59154924e+03 2.43722215e+03 | 5.03464910e+03 4.59154924e+03 2.43722215e+03 63 5.81104295e+00 -1.05986220e+00 4.39376822e+00 | 5.81104295e+00 -1.05986220e+00 4.39376822e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cr (Configuration in file "config-Cr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 13, 20, 31, 58, 61, 23, 38, 60, 29, 16, 45, 33, 1, 54, 39, 10, 28, 32, 55, 2, 49, 56, 6, 53, 42, 0, 50, 17, 9, 43, 3, 18, 12, 35, 34, 63, 44, 7, 15, 52, 46, 25, 30, 37, 11, 41, 51, 59, 21, 27, 47, 40, 24, 14, 19, 22, 62, 4, 48, 8, 5, 57, 36] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 45739.96836703508 V(r_1,...,r_N) = 45739.96836703502 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.22237895e+01 1.16019790e+01 -6.13873876e+01 | -4.22237895e+01 1.16019790e+01 -6.13873876e+01 1 -6.03908723e+02 1.40698872e+02 -2.37321420e+02 | -6.03908723e+02 1.40698872e+02 -2.37321420e+02 2 -4.18042118e+01 -3.23409588e+01 -7.14898194e+01 | -4.18042118e+01 -3.23409588e+01 -7.14898194e+01 3 1.67172422e+02 -2.38841623e+02 -2.25620316e+02 | 1.67172422e+02 -2.38841623e+02 -2.25620316e+02 4 6.33071881e+02 -1.71957465e+02 2.70252737e+02 | 6.33071881e+02 -1.71957465e+02 2.70252737e+02 5 -7.80844727e+02 1.13732819e+03 -8.08156947e+02 | -7.80844727e+02 1.13732819e+03 -8.08156947e+02 6 -1.34351268e+00 -3.95598084e+00 -1.03978697e+01 | -1.34351268e+00 -3.95598084e+00 -1.03978697e+01 7 1.87704615e+01 -8.59068584e+00 -1.22391440e+00 | 1.87704615e+01 -8.59068584e+00 -1.22391440e+00 8 -1.16352047e+02 -1.30920661e+02 -9.97070738e+01 | -1.16352047e+02 -1.30920661e+02 -9.97070738e+01 9 2.40662117e+04 -2.03605387e+04 -2.06586821e+04 | 2.40662117e+04 -2.03605387e+04 -2.06586821e+04 10 3.07479239e+03 9.93055370e+02 -2.49643953e+03 | 3.07479239e+03 9.93055370e+02 -2.49643953e+03 11 1.36863065e+02 2.73119663e+02 6.23705276e+01 | 1.36863065e+02 2.73119663e+02 6.23705276e+01 12 -2.37653704e+04 -1.67887062e+04 -2.00148273e+04 | -2.37653704e+04 -1.67887062e+04 -2.00148273e+04 13 2.38020583e+04 1.67096017e+04 2.00268619e+04 | 2.38020583e+04 1.67096017e+04 2.00268619e+04 14 -2.71432876e+04 1.92362174e+04 2.31688143e+04 | -2.71432876e+04 1.92362174e+04 2.31688143e+04 15 -4.41076174e+02 2.70742785e+01 2.90422056e+02 | -4.41076174e+02 2.70742785e+01 2.90422056e+02 16 -4.30910953e+01 -2.12520491e+02 -1.76792695e+02 | -4.30910953e+01 -2.12520491e+02 -1.76792695e+02 17 9.31711563e+03 -1.19169463e+04 -5.53398910e+03 | 9.31711563e+03 -1.19169463e+04 -5.53398910e+03 18 3.44880258e+01 2.03410434e+01 -2.50745133e+01 | 3.44880258e+01 2.03410434e+01 -2.50745133e+01 19 -1.58329758e+01 2.91575742e+01 -4.15698048e+01 | -1.58329758e+01 2.91575742e+01 -4.15698048e+01 20 -4.50835271e+02 -3.69475154e+03 -2.89603448e+03 | -4.50835271e+02 -3.69475154e+03 -2.89603448e+03 21 7.17535956e+04 -6.64610082e+04 -1.14184169e+05 | 7.17535956e+04 -6.64610082e+04 -1.14184169e+05 22 -9.30455888e+03 1.21009200e+04 5.74192143e+03 | -9.30455888e+03 1.21009200e+04 5.74192143e+03 23 -6.20107268e+01 6.09853093e+01 -3.44638968e+01 | -6.20107268e+01 6.09853093e+01 -3.44638968e+01 24 -2.12233205e+04 -1.76763214e+04 -2.40281464e+04 | -2.12233205e+04 -1.76763214e+04 -2.40281464e+04 25 2.12060189e+04 1.76641254e+04 2.40440024e+04 | 2.12060189e+04 1.76641254e+04 2.40440024e+04 26 -9.06235860e+01 -9.51364779e+01 -1.45383621e+02 | -9.06235860e+01 -9.51364779e+01 -1.45383621e+02 27 1.00554900e+02 1.04818662e+02 1.36133810e+02 | 1.00554900e+02 1.04818662e+02 1.36133810e+02 28 -2.72261187e+03 -2.83781737e+03 -5.40566325e+03 | -2.72261187e+03 -2.83781737e+03 -5.40566325e+03 29 3.10614484e+03 3.21919725e+03 4.74207611e+03 | 3.10614484e+03 3.21919725e+03 4.74207611e+03 30 1.02777154e+02 5.43723403e+00 1.38235475e+01 | 1.02777154e+02 5.43723403e+00 1.38235475e+01 31 -2.38816403e+03 5.80034940e+03 -1.09959046e+03 | -2.38816403e+03 5.80034940e+03 -1.09959046e+03 32 -1.80726600e+01 -7.17459988e+00 -6.33558168e+00 | -1.80726600e+01 -7.17459988e+00 -6.33558168e+00 33 -2.68340544e+03 2.19867890e+03 -1.86934993e+04 | -2.68340544e+03 2.19867890e+03 -1.86934993e+04 34 8.44646576e+02 2.52636485e+03 -4.88338481e+02 | 8.44646576e+02 2.52636485e+03 -4.88338481e+02 35 -1.00825551e+03 -2.16807181e+03 2.09559092e+03 | -1.00825551e+03 -2.16807181e+03 2.09559092e+03 36 1.83044190e+03 -4.70630515e+03 1.92012596e+04 | 1.83044190e+03 -4.70630515e+03 1.92012596e+04 37 -6.27562198e+03 -3.82516933e+03 3.34546427e+03 | -6.27562198e+03 -3.82516933e+03 3.34546427e+03 38 4.26314192e-01 9.44126672e-02 -3.18941444e+00 | 4.26314192e-01 9.44126672e-02 -3.18941444e+00 39 -1.01748364e+02 -2.04010186e+02 1.21662704e+02 | -1.01748364e+02 -2.04010186e+02 1.21662704e+02 40 8.13564317e+02 -1.12106104e+03 8.10812189e+02 | 8.13564317e+02 -1.12106104e+03 8.10812189e+02 41 -1.25977566e+01 -6.56283692e+01 -3.47779082e+01 | -1.25977566e+01 -6.56283692e+01 -3.47779082e+01 42 2.23180948e+02 -5.09242974e+02 2.45802250e+02 | 2.23180948e+02 -5.09242974e+02 2.45802250e+02 43 -5.60471198e+00 1.09704867e+02 -8.60171140e+01 | -5.60471198e+00 1.09704867e+02 -8.60171140e+01 44 -1.37493699e+02 -4.91121242e+02 -2.44447617e+02 | -1.37493699e+02 -4.91121242e+02 -2.44447617e+02 45 2.35250297e+02 3.17703428e+02 3.62215305e+02 | 2.35250297e+02 3.17703428e+02 3.62215305e+02 46 6.15049455e+03 3.71032575e+03 -3.23189445e+03 | 6.15049455e+03 3.71032575e+03 -3.23189445e+03 47 -1.50662699e+01 -4.70693543e+01 1.67519809e+02 | -1.50662699e+01 -4.70693543e+01 1.67519809e+02 48 -6.63536517e+00 1.57551368e+01 1.19727358e+01 | -6.63536517e+00 1.57551368e+01 1.19727358e+01 49 2.24838283e+04 -1.34765045e+04 -7.65353678e+03 | 2.24838283e+04 -1.34765045e+04 -7.65353678e+03 50 -7.14958856e+04 7.03517616e+04 1.17422698e+05 | -7.14958856e+04 7.03517616e+04 1.17422698e+05 51 -1.00376254e+02 1.65001556e+02 -1.39183181e+02 | -1.00376254e+02 1.65001556e+02 -1.39183181e+02 52 -6.38733510e+02 7.47177088e+02 1.88039288e+02 | -6.38733510e+02 7.47177088e+02 1.88039288e+02 53 -8.12736646e-01 -1.00045738e+00 7.46064314e+00 | -8.12736646e-01 -1.00045738e+00 7.46064314e+00 54 -2.26084518e+04 1.31077047e+04 7.39120372e+03 | -2.26084518e+04 1.31077047e+04 7.39120372e+03 55 1.08024594e+02 3.81656727e+02 2.67958839e+02 | 1.08024594e+02 3.81656727e+02 2.67958839e+02 56 1.36602182e+03 1.43318626e+03 -2.66201411e+03 | 1.36602182e+03 1.43318626e+03 -2.66201411e+03 57 -4.36381148e+03 4.52727661e+03 -6.93909848e+03 | -4.36381148e+03 4.52727661e+03 -6.93909848e+03 58 2.26943291e+03 -5.61699152e+03 1.16424340e+03 | 2.26943291e+03 -5.61699152e+03 1.16424340e+03 59 -1.77931765e+00 -1.24409845e+00 6.59463372e-01 | -1.77931765e+00 -1.24409845e+00 6.59463372e-01 60 -1.43244818e+02 -1.10626929e+04 1.10154413e+01 | -1.43244818e+02 -1.10626929e+04 1.10154413e+01 61 4.90632478e+03 6.95187496e+03 6.99537590e+03 | 4.90632478e+03 6.95187496e+03 6.99537590e+03 62 8.70785471e+01 -1.52455262e+02 1.04922927e+02 | 8.70785471e+01 -1.52455262e+02 1.04922927e+02 63 1.65062428e+01 7.80077964e+00 2.59077308e+01 | 1.65062428e+01 7.80077964e+00 2.59077308e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cs (Configuration in file "config-Cs.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [28, 52, 41, 46, 29, 30, 20, 32, 47, 60, 25, 23, 13, 12, 51, 17, 61, 15, 37, 57, 6, 35, 27, 11, 53, 10, 62, 22, 0, 4, 5, 49, 7, 39, 42, 21, 44, 18, 40, 33, 38, 2, 34, 55, 36, 48, 3, 8, 45, 31, 54, 14, 1, 24, 50, 43, 59, 19, 63, 56, 9, 16, 26, 58] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 13874870.9988711 V(r_1,...,r_N) = 13874870.9988711 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.34655149e+05 -2.21617806e+05 -8.29934598e+04 | -6.34655149e+05 -2.21617806e+05 -8.29934598e+04 1 -2.80825703e+05 -1.18599093e+06 9.80672329e+04 | -2.80825703e+05 -1.18599093e+06 9.80672329e+04 2 -5.12691021e+04 1.31998050e+06 -4.32900509e+05 | -5.12691021e+04 1.31998050e+06 -4.32900509e+05 3 8.14496754e+05 2.39847311e+05 1.00555027e+05 | 8.14496754e+05 2.39847311e+05 1.00555027e+05 4 4.56700535e+04 -1.94888139e+05 1.55466123e+05 | 4.56700535e+04 -1.94888139e+05 1.55466123e+05 5 3.70560339e+04 -7.50211606e+04 -1.23720403e+05 | 3.70560339e+04 -7.50211606e+04 -1.23720403e+05 6 -7.88378711e+03 -1.50505980e+04 -3.78587536e+03 | -7.88378711e+03 -1.50505980e+04 -3.78587536e+03 7 1.08254056e+06 -5.51468841e+05 -1.46797597e+06 | 1.08254056e+06 -5.51468841e+05 -1.46797597e+06 8 -5.60685880e+05 -7.45782207e+04 -3.49985894e+05 | -5.60685880e+05 -7.45782207e+04 -3.49985894e+05 9 -1.10840159e+06 1.93869138e+06 -1.49339739e+06 | -1.10840159e+06 1.93869138e+06 -1.49339739e+06 10 -1.24112135e+05 -1.07468576e+05 -1.67939222e+05 | -1.24112135e+05 -1.07468576e+05 -1.67939222e+05 11 5.51567896e+05 -3.26419962e+05 -2.81737902e+05 | 5.51567896e+05 -3.26419962e+05 -2.81737902e+05 12 1.66415645e+06 -1.87402330e+06 1.83774533e+06 | 1.66415645e+06 -1.87402330e+06 1.83774533e+06 13 1.69674896e+04 -8.60412580e+02 -2.11584446e+03 | 1.69674896e+04 -8.60412580e+02 -2.11584446e+03 14 1.79961191e+04 1.04033338e+04 1.19622852e+05 | 1.79961191e+04 1.04033338e+04 1.19622852e+05 15 5.04353197e+04 -3.66238166e+03 2.71873543e+04 | 5.04353197e+04 -3.66238166e+03 2.71873543e+04 16 -9.78219864e+02 -1.12655639e+03 -1.52870929e+03 | -9.78219864e+02 -1.12655639e+03 -1.52870929e+03 17 1.09063383e+07 -4.97915033e+06 -5.82252971e+06 | 1.09063383e+07 -4.97915033e+06 -5.82252971e+06 18 -3.89377485e+05 -1.17240514e+06 -1.11884097e+05 | -3.89377485e+05 -1.17240514e+06 -1.11884097e+05 19 4.50002076e+05 1.20285539e+06 6.83279735e+04 | 4.50002076e+05 1.20285539e+06 6.83279735e+04 20 3.42708338e+04 -4.33062845e+04 -3.62893497e+03 | 3.42708338e+04 -4.33062845e+04 -3.62893497e+03 21 -2.53900524e+06 7.84349048e+04 9.37687410e+05 | -2.53900524e+06 7.84349048e+04 9.37687410e+05 22 -1.10032710e+07 4.97902415e+06 5.84626953e+06 | -1.10032710e+07 4.97902415e+06 5.84626953e+06 23 -2.66351101e+06 5.92359636e+06 -8.78181178e+06 | -2.66351101e+06 5.92359636e+06 -8.78181178e+06 24 -5.27705220e+04 -1.68574549e+05 -5.75058046e+05 | -5.27705220e+04 -1.68574549e+05 -5.75058046e+05 25 9.18759550e+04 1.51458781e+05 5.30073594e+05 | 9.18759550e+04 1.51458781e+05 5.30073594e+05 26 -6.04651347e+02 -1.68063500e+03 -2.41944929e+03 | -6.04651347e+02 -1.68063500e+03 -2.41944929e+03 27 1.78786347e+03 3.31441891e+03 1.16601192e+03 | 1.78786347e+03 3.31441891e+03 1.16601192e+03 28 -4.18011787e+05 4.28941436e+05 4.39804709e+05 | -4.18011787e+05 4.28941436e+05 4.39804709e+05 29 5.54271310e+03 8.23276417e+03 4.25317444e+03 | 5.54271310e+03 8.23276417e+03 4.25317444e+03 30 2.60765381e+06 -5.99106265e+04 -9.65095694e+05 | 2.60765381e+06 -5.99106265e+04 -9.65095694e+05 31 -4.94983975e+03 2.07072684e+05 -2.14585727e+05 | -4.94983975e+03 2.07072684e+05 -2.14585727e+05 32 -6.32510170e+02 -1.17263623e+03 -5.83240581e+02 | -6.32510170e+02 -1.17263623e+03 -5.83240581e+02 33 -3.91374801e+04 -4.48775032e+04 3.27659988e+04 | -3.91374801e+04 -4.48775032e+04 3.27659988e+04 34 3.86483355e+04 1.07598618e+05 6.84825788e+04 | 3.86483355e+04 1.07598618e+05 6.84825788e+04 35 -3.48459866e+07 -8.65724198e+06 2.97817515e+07 | -3.48459866e+07 -8.65724198e+06 2.97817515e+07 36 -1.71647695e+05 -1.90166931e+05 -2.90017910e+05 | -1.71647695e+05 -1.90166931e+05 -2.90017910e+05 37 1.48428131e+05 1.32951533e+05 3.45504501e+05 | 1.48428131e+05 1.32951533e+05 3.45504501e+05 38 -5.54570322e+04 2.68471070e+04 2.09564906e+04 | -5.54570322e+04 2.68471070e+04 2.09564906e+04 39 -8.76966897e+05 -1.15276445e+06 7.62760506e+05 | -8.76966897e+05 -1.15276445e+06 7.62760506e+05 40 2.68134427e+03 -3.81510329e+03 8.53662971e+02 | 2.68134427e+03 -3.81510329e+03 8.53662971e+02 41 -5.91398719e+05 -1.40988285e+05 7.91274767e+05 | -5.91398719e+05 -1.40988285e+05 7.91274767e+05 42 7.38085696e+05 6.44253318e+04 -8.60520946e+05 | 7.38085696e+05 6.44253318e+04 -8.60520946e+05 43 1.29648430e+05 -3.40675437e+04 -2.54699506e+04 | 1.29648430e+05 -3.40675437e+04 -2.54699506e+04 44 -5.99344123e+06 -1.25932023e+07 -1.11901570e+07 | -5.99344123e+06 -1.25932023e+07 -1.11901570e+07 45 5.99715771e+06 1.25889638e+07 1.11935598e+07 | 5.99715771e+06 1.25889638e+07 1.11935598e+07 46 -4.06648517e+05 -2.27299034e+05 -1.88389816e+05 | -4.06648517e+05 -2.27299034e+05 -1.88389816e+05 47 8.01300536e+04 1.61182348e+05 4.03029903e+05 | 8.01300536e+04 1.61182348e+05 4.03029903e+05 48 -1.08632091e+06 5.58599795e+05 1.48020793e+06 | -1.08632091e+06 5.58599795e+05 1.48020793e+06 49 -1.11867721e+06 3.16712685e+06 -2.54487374e+06 | -1.11867721e+06 3.16712685e+06 -2.54487374e+06 50 2.57292064e+06 -5.86226514e+06 8.85666113e+06 | 2.57292064e+06 -5.86226514e+06 8.85666113e+06 51 -5.04043818e+03 1.07422653e+04 -3.35641201e+03 | -5.04043818e+03 1.07422653e+04 -3.35641201e+03 52 1.93098533e+06 -1.95512733e+06 1.89142960e+06 | 1.93098533e+06 -1.95512733e+06 1.89142960e+06 53 -1.87994053e+05 3.02696785e+04 3.35719102e+05 | -1.87994053e+05 3.02696785e+04 3.35719102e+05 54 -2.54341524e+04 -2.66620947e+04 -3.48039169e+04 | -2.54341524e+04 -2.66620947e+04 -3.48039169e+04 55 2.48504732e+04 2.69993789e+04 3.49786074e+04 | 2.48504732e+04 2.69993789e+04 3.49786074e+04 56 3.49182533e+07 8.60669343e+06 -2.98832478e+07 | 3.49182533e+07 8.60669343e+06 -2.98832478e+07 57 3.50918990e+06 -1.75290141e+06 -1.38341688e+06 | 3.50918990e+06 -1.75290141e+06 -1.38341688e+06 58 -3.39064182e+03 -1.82819965e+05 1.36210472e+05 | -3.39064182e+03 -1.82819965e+05 1.36210472e+05 59 2.99376786e+04 2.46049589e+04 2.24950930e+04 | 2.99376786e+04 2.46049589e+04 2.24950930e+04 60 1.15942519e+05 1.31091415e+05 -1.16211883e+05 | 1.15942519e+05 1.31091415e+05 -1.16211883e+05 61 3.38367954e+03 1.94616715e+03 3.28718783e+03 | 3.38367954e+03 1.94616715e+03 3.28718783e+03 62 -3.39461125e+06 1.72743524e+06 1.07284585e+06 | -3.39461125e+06 1.72743524e+06 1.07284585e+06 63 2.44970859e+04 2.32448023e+04 5.14312211e+03 | 2.44970859e+04 2.32448023e+04 5.14312211e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [44, 51, 9, 41, 58, 23, 53, 54, 33, 2, 50, 42, 47, 52, 17, 29, 25, 14, 60, 28, 21, 20, 40, 5, 61, 16, 37, 32, 19, 15, 45, 39, 27, 8, 63, 57, 55, 26, 48, 31, 22, 3, 11, 56, 0, 30, 62, 12, 38, 59, 10, 1, 13, 6, 7, 36, 43, 35, 4, 49, 18, 24, 46, 34] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 77892.35782728196 V(r_1,...,r_N) = 77892.35782728199 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.61090161e-01 1.16623386e+00 8.52481982e-01 | 2.61090161e-01 1.16623386e+00 8.52481982e-01 1 -2.20290205e+02 -6.12639746e+02 5.83999632e+02 | -2.20290205e+02 -6.12639746e+02 5.83999632e+02 2 5.65851229e+01 5.69301252e+02 -7.41957862e+02 | 5.65851229e+01 5.69301252e+02 -7.41957862e+02 3 -1.49570873e+02 1.08590149e+02 1.45035836e+02 | -1.49570873e+02 1.08590149e+02 1.45035836e+02 4 3.36983560e+01 -7.91369649e+01 3.76725574e+01 | 3.36983560e+01 -7.91369649e+01 3.76725574e+01 5 9.64194036e+04 -3.45455429e+04 -7.56793578e+04 | 9.64194036e+04 -3.45455429e+04 -7.56793578e+04 6 -6.63939105e+03 -9.37258807e+03 -3.51993831e+03 | -6.63939105e+03 -9.37258807e+03 -3.51993831e+03 7 6.58421998e+03 9.34119764e+03 3.51369841e+03 | 6.58421998e+03 9.34119764e+03 3.51369841e+03 8 -5.98676318e+01 -7.92641478e+01 -1.15641146e+02 | -5.98676318e+01 -7.92641478e+01 -1.15641146e+02 9 -3.11378661e+04 4.82640208e+04 -3.24909245e+04 | -3.11378661e+04 4.82640208e+04 -3.24909245e+04 10 -7.21325915e+02 -2.62307695e+02 -4.09626907e+02 | -7.21325915e+02 -2.62307695e+02 -4.09626907e+02 11 7.49625591e+02 2.18067162e+02 3.83680449e+02 | 7.49625591e+02 2.18067162e+02 3.83680449e+02 12 3.12580746e+04 -4.82162017e+04 3.26023916e+04 | 3.12580746e+04 -4.82162017e+04 3.26023916e+04 13 4.30856041e+00 -8.37088535e+00 -8.61727127e+00 | 4.30856041e+00 -8.37088535e+00 -8.61727127e+00 14 4.33833957e+01 -3.34361670e+01 4.20633346e-01 | 4.33833957e+01 -3.34361670e+01 4.20633346e-01 15 2.24712727e+03 -1.85061000e+03 -7.80448087e+02 | 2.24712727e+03 -1.85061000e+03 -7.80448087e+02 16 -1.41888699e+00 -1.56846093e+01 -1.17480769e+01 | -1.41888699e+00 -1.56846093e+01 -1.17480769e+01 17 2.10231171e+05 -2.01698696e+05 -7.47531693e+04 | 2.10231171e+05 -2.01698696e+05 -7.47531693e+04 18 3.63257854e+01 9.26870529e+00 -3.01784017e+01 | 3.63257854e+01 9.26870529e+00 -3.01784017e+01 19 -5.84058058e+02 4.11807738e+02 -2.10779893e+00 | -5.84058058e+02 4.11807738e+02 -2.10779893e+00 20 -3.88376393e+01 -7.10768071e+01 -1.79930811e+01 | -3.88376393e+01 -7.10768071e+01 -1.79930811e+01 21 2.15193793e+01 1.95723513e+02 -4.60619386e+01 | 2.15193793e+01 1.95723513e+02 -4.60619386e+01 22 -2.10255837e+05 2.01699141e+05 7.48084858e+04 | -2.10255837e+05 2.01699141e+05 7.48084858e+04 23 -5.80506447e+03 7.73272170e+03 -3.55499797e+03 | -5.80506447e+03 7.73272170e+03 -3.55499797e+03 24 1.98796677e+02 8.37429531e+01 -7.24546241e+01 | 1.98796677e+02 8.37429531e+01 -7.24546241e+01 25 1.72380565e+04 -3.42467396e+04 -3.60394107e+04 | 1.72380565e+04 -3.42467396e+04 -3.60394107e+04 26 -3.43142326e+03 -1.38432166e+03 -1.34160722e+03 | -3.43142326e+03 -1.38432166e+03 -1.34160722e+03 27 3.50837971e+03 1.45333934e+03 1.31578018e+03 | 3.50837971e+03 1.45333934e+03 1.31578018e+03 28 -2.74293463e+01 3.59897829e+01 3.13301274e+01 | -2.74293463e+01 3.59897829e+01 3.13301274e+01 29 1.08806345e+03 -7.94240919e+02 -5.95846104e+02 | 1.08806345e+03 -7.94240919e+02 -5.95846104e+02 30 -1.67682729e+04 3.37168243e+04 3.60365320e+04 | -1.67682729e+04 3.37168243e+04 3.60365320e+04 31 3.24796468e+01 3.92970840e+01 4.22847970e+01 | 3.24796468e+01 3.92970840e+01 4.22847970e+01 32 -2.14216730e+01 -3.45713043e+01 -5.65822463e+01 | -2.14216730e+01 -3.45713043e+01 -5.65822463e+01 33 1.43114327e+04 -3.99167819e+04 -1.31759544e+04 | 1.43114327e+04 -3.99167819e+04 -1.31759544e+04 34 -9.64714493e+04 3.45927023e+04 7.57003301e+04 | -9.64714493e+04 3.45927023e+04 7.57003301e+04 35 -4.48177899e+03 7.19577750e+03 -2.56563130e+03 | -4.48177899e+03 7.19577750e+03 -2.56563130e+03 36 2.90897817e+02 -2.37276486e+02 9.83955120e+01 | 2.90897817e+02 -2.37276486e+02 9.83955120e+01 37 1.21316972e+02 5.64342649e+01 1.32244654e+02 | 1.21316972e+02 5.64342649e+01 1.32244654e+02 38 -1.46893260e+04 4.01443334e+04 1.29875175e+04 | -1.46893260e+04 4.01443334e+04 1.29875175e+04 39 -7.46456845e+01 -6.51124926e+01 1.31581869e+02 | -7.46456845e+01 -6.51124926e+01 1.31581869e+02 40 2.76827703e+01 -3.62024831e+01 2.71045639e+01 | 2.76827703e+01 -3.62024831e+01 2.71045639e+01 41 -7.18192514e+00 3.12733093e+01 -9.07709310e+01 | -7.18192514e+00 3.12733093e+01 -9.07709310e+01 42 -2.62444952e+03 -1.72856567e+03 -1.86603825e+03 | -2.62444952e+03 -1.72856567e+03 -1.86603825e+03 43 2.70737032e+03 1.66386142e+03 1.85574388e+03 | 2.70737032e+03 1.66386142e+03 1.85574388e+03 44 1.96775154e+00 -7.75058081e+01 8.39093155e+01 | 1.96775154e+00 -7.75058081e+01 8.39093155e+01 45 3.23863362e+01 3.69231902e+01 -5.96187583e-01 | 3.23863362e+01 3.69231902e+01 -5.96187583e-01 46 4.42694857e+03 -7.20761697e+03 2.59208448e+03 | 4.42694857e+03 -7.20761697e+03 2.59208448e+03 47 -5.92325261e+03 -5.66033878e+03 3.43050931e+03 | -5.92325261e+03 -5.66033878e+03 3.43050931e+03 48 -1.05857974e+03 -9.54518952e+02 -1.52105900e+03 | -1.05857974e+03 -9.54518952e+02 -1.52105900e+03 49 -3.52675686e+03 1.82931949e+04 -1.15672923e+04 | -3.52675686e+03 1.82931949e+04 -1.15672923e+04 50 5.80882238e+03 -7.69212314e+03 3.50858809e+03 | 5.80882238e+03 -7.69212314e+03 3.50858809e+03 51 -3.09690235e+04 1.46221078e+04 -4.63636677e+04 | -3.09690235e+04 1.46221078e+04 -4.63636677e+04 52 4.66529519e+03 -1.73283520e+04 1.29835320e+04 | 4.66529519e+03 -1.73283520e+04 1.29835320e+04 53 5.95832174e+00 -2.31438849e+00 -1.93475063e+00 | 5.95832174e+00 -2.31438849e+00 -1.93475063e+00 54 -9.56565148e+02 -9.96310907e+02 -2.45388105e+02 | -9.56565148e+02 -9.96310907e+02 -2.45388105e+02 55 9.47008181e+02 1.00419957e+03 2.52402887e+02 | 9.47008181e+02 1.00419957e+03 2.52402887e+02 56 -4.39045117e+03 -1.04287407e+03 -2.25008391e+03 | -4.39045117e+03 -1.04287407e+03 -2.25008391e+03 57 2.17410503e+03 2.87810453e+03 3.08112189e+03 | 2.17410503e+03 2.87810453e+03 3.08112189e+03 58 -1.61732959e+03 1.54934320e+02 4.22014377e+02 | -1.61732959e+03 1.54934320e+02 4.22014377e+02 59 5.26311368e+02 6.36786873e+02 1.70186690e+02 | 5.26311368e+02 6.36786873e+02 1.70186690e+02 60 5.89079980e+03 5.68287971e+03 -3.40356914e+03 | 5.89079980e+03 5.68287971e+03 -3.40356914e+03 61 -1.60355032e+00 -6.86793726e-01 -1.90485510e+00 | -1.60355032e+00 -6.86793726e-01 -1.90485510e+00 62 3.09573813e+04 -1.46234456e+04 4.63605437e+04 | 3.09573813e+04 -1.46234456e+04 4.63605437e+04 63 7.30328405e+00 1.74352951e+00 2.58490864e+00 | 7.30328405e+00 1.74352951e+00 2.58490864e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Db (Configuration in file "config-Db.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [43, 60, 46, 35, 13, 48, 18, 14, 33, 27, 24, 28, 41, 4, 7, 38, 45, 25, 6, 52, 30, 51, 23, 22, 10, 17, 54, 9, 11, 37, 20, 55, 44, 8, 62, 3, 57, 29, 15, 49, 47, 12, 50, 0, 32, 16, 2, 40, 5, 39, 42, 21, 19, 58, 26, 31, 61, 36, 53, 63, 1, 56, 34, 59] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1390123.1961944222 V(r_1,...,r_N) = 1390123.1961944192 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.47313264e+01 -3.71397241e+01 -1.40119575e+02 | -5.47313264e+01 -3.71397241e+01 -1.40119575e+02 1 1.23815866e+01 -2.45533468e+03 -3.79958118e+02 | 1.23815866e+01 -2.45533468e+03 -3.79958118e+02 2 2.19374351e+02 8.04115250e+01 -2.01820243e+02 | 2.19374351e+02 8.04115250e+01 -2.01820243e+02 3 -2.10187268e+04 -7.97331225e+03 2.56654867e+04 | -2.10187268e+04 -7.97331225e+03 2.56654867e+04 4 -7.26708255e+04 -1.12991195e+05 -1.53825095e+05 | -7.26708255e+04 -1.12991195e+05 -1.53825095e+05 5 7.25604234e+04 1.12649772e+05 1.53208387e+05 | 7.25604234e+04 1.12649772e+05 1.53208387e+05 6 -1.56041808e+05 2.53248492e+04 -2.41924240e+05 | -1.56041808e+05 2.53248492e+04 -2.41924240e+05 7 1.55638049e+05 -2.38781690e+04 2.42973383e+05 | 1.55638049e+05 -2.38781690e+04 2.42973383e+05 8 -3.49156412e+02 -2.01248271e+02 -8.83329266e+02 | -3.49156412e+02 -2.01248271e+02 -8.83329266e+02 9 -3.34764689e+05 1.18127955e+05 -2.32853239e+04 | -3.34764689e+05 1.18127955e+05 -2.32853239e+04 10 3.79533814e+01 4.58684958e+01 -3.70301212e+00 | 3.79533814e+01 4.58684958e+01 -3.70301212e+00 11 6.03598353e+04 -4.87009991e+04 -1.46285006e+04 | 6.03598353e+04 -4.87009991e+04 -1.46285006e+04 12 3.35491818e+05 -1.18709463e+05 2.37954091e+04 | 3.35491818e+05 -1.18709463e+05 2.37954091e+04 13 2.60708991e+02 4.07167094e+01 1.56615367e+02 | 2.60708991e+02 4.07167094e+01 1.56615367e+02 14 1.03301687e+03 -5.58900961e+03 2.63012336e+03 | 1.03301687e+03 -5.58900961e+03 2.63012336e+03 15 1.64631006e+06 -2.63851680e+04 -1.56261882e+05 | 1.64631006e+06 -2.63851680e+04 -1.56261882e+05 16 -2.31045340e+02 1.83326273e+02 -5.41876932e+02 | -2.31045340e+02 1.83326273e+02 -5.41876932e+02 17 -5.28940914e+04 4.02570419e+05 -3.18421375e+05 | -5.28940914e+04 4.02570419e+05 -3.18421375e+05 18 3.95173844e+02 3.13052618e+02 -7.08883998e+02 | 3.95173844e+02 3.13052618e+02 -7.08883998e+02 19 -4.58873463e+03 7.33152217e+03 -6.05697551e+03 | -4.58873463e+03 7.33152217e+03 -6.05697551e+03 20 5.05295858e+04 -4.01242364e+05 3.19760826e+05 | 5.05295858e+04 -4.01242364e+05 3.19760826e+05 21 7.11028668e+05 -8.48736415e+05 -4.65508205e+05 | 7.11028668e+05 -8.48736415e+05 -4.65508205e+05 22 -5.95278313e+00 3.21537379e+00 9.67725109e+00 | -5.95278313e+00 3.21537379e+00 9.67725109e+00 23 -1.20208981e+02 9.57119418e+01 6.56849024e+00 | -1.20208981e+02 9.57119418e+01 6.56849024e+00 24 2.17972960e+04 1.31715450e+04 -2.88906609e+04 | 2.17972960e+04 1.31715450e+04 -2.88906609e+04 25 -1.84822666e+03 3.14207570e+03 -1.97837061e+03 | -1.84822666e+03 3.14207570e+03 -1.97837061e+03 26 -2.80872962e+04 -5.56625092e+03 -6.26840970e+04 | -2.80872962e+04 -5.56625092e+03 -6.26840970e+04 27 2.81055688e+04 5.58688059e+03 6.26788634e+04 | 2.81055688e+04 5.58688059e+03 6.26788634e+04 28 -5.85194023e+04 4.55439659e+04 1.65968818e+04 | -5.85194023e+04 4.55439659e+04 1.65968818e+04 29 5.82549124e+03 -6.25629181e+03 -1.39605156e+04 | 5.82549124e+03 -6.25629181e+03 -1.39605156e+04 30 6.45025097e+03 -6.40563314e+03 3.84624148e+03 | 6.45025097e+03 -6.40563314e+03 3.84624148e+03 31 -9.61392798e+01 7.63786043e+01 -6.59774532e+01 | -9.61392798e+01 7.63786043e+01 -6.59774532e+01 32 -1.41883214e+03 2.21440448e+02 -4.65040774e+02 | -1.41883214e+03 2.21440448e+02 -4.65040774e+02 33 -3.59449288e+04 1.40758455e+04 -4.01645764e+04 | -3.59449288e+04 1.40758455e+04 -4.01645764e+04 34 -1.82427953e+06 -2.57248923e+06 -1.81509135e+06 | -1.82427953e+06 -2.57248923e+06 -1.81509135e+06 35 1.82405765e+06 2.57348014e+06 1.81518360e+06 | 1.82405765e+06 2.57348014e+06 1.81518360e+06 36 3.02300518e+04 -2.15016680e+04 2.98815061e+04 | 3.02300518e+04 -2.15016680e+04 2.98815061e+04 37 5.61989013e+03 6.04557217e+03 1.17431202e+04 | 5.61989013e+03 6.04557217e+03 1.17431202e+04 38 4.50940785e+00 1.31156040e+01 1.98517639e+01 | 4.50940785e+00 1.31156040e+01 1.98517639e+01 39 -1.26250200e+04 -1.75317396e+04 9.06566615e+03 | -1.26250200e+04 -1.75317396e+04 9.06566615e+03 40 2.00000658e+02 -3.19857852e+02 3.69156923e+01 | 2.00000658e+02 -3.19857852e+02 3.69156923e+01 41 -2.39665740e+05 -1.29160679e+05 2.99539457e+05 | -2.39665740e+05 -1.29160679e+05 2.99539457e+05 42 2.40105773e+05 1.28792597e+05 -3.00487369e+05 | 2.40105773e+05 1.28792597e+05 -3.00487369e+05 43 1.12139430e+04 -1.52838273e+04 -5.06323113e+03 | 1.12139430e+04 -1.52838273e+04 -5.06323113e+03 44 -2.26987665e+06 -3.53497194e+06 -1.05319525e+06 | -2.26987665e+06 -3.53497194e+06 -1.05319525e+06 45 2.26990479e+06 3.53495001e+06 1.05322911e+06 | 2.26990479e+06 3.53495001e+06 1.05322911e+06 46 -2.02404757e+05 -2.09451162e+05 -3.63615025e+04 | -2.02404757e+05 -2.09451162e+05 -3.63615025e+04 47 2.03385359e+05 2.10532746e+05 3.67042386e+04 | 2.03385359e+05 2.10532746e+05 3.67042386e+04 48 -5.85162602e+04 -1.06370981e+05 -4.56782487e+04 | -5.85162602e+04 -1.06370981e+05 -4.56782487e+04 49 5.84408241e+04 1.06523756e+05 4.58946997e+04 | 5.84408241e+04 1.06523756e+05 4.58946997e+04 50 -7.12775404e+05 8.47777695e+05 4.67756383e+05 | -7.12775404e+05 8.47777695e+05 4.67756383e+05 51 -1.58697184e+04 5.50958530e+03 -9.24168381e+03 | -1.58697184e+04 5.50958530e+03 -9.24168381e+03 52 -3.66513310e+05 -1.03348918e+05 -1.35258605e+05 | -3.66513310e+05 -1.03348918e+05 -1.35258605e+05 53 3.79166040e+05 1.20875368e+05 1.26185026e+05 | 3.79166040e+05 1.20875368e+05 1.26185026e+05 54 -9.74065461e+00 1.04833045e+01 2.93863897e+00 | -9.74065461e+00 1.04833045e+01 2.93863897e+00 55 5.88245995e+00 2.63928767e+00 3.31177964e+00 | 5.88245995e+00 2.63928767e+00 3.31177964e+00 56 -1.64629785e+06 2.63199252e+04 1.56244693e+05 | -1.64629785e+06 2.63199252e+04 1.56244693e+05 57 -8.52327312e+02 5.76028198e+02 -1.26329502e+02 | -8.52327312e+02 5.76028198e+02 -1.26329502e+02 58 -5.96673634e+03 1.59879801e+03 1.03721588e+04 | -5.96673634e+03 1.59879801e+03 1.03721588e+04 59 3.17237026e+02 4.61873795e+03 3.61614191e+03 | 3.17237026e+02 4.61873795e+03 3.61614191e+03 60 -1.04844664e+04 1.46754141e+04 5.06239210e+03 | -1.04844664e+04 1.46754141e+04 5.06239210e+03 61 1.88230000e+02 1.46221461e+02 3.08963425e+02 | 1.88230000e+02 1.46221461e+02 3.08963425e+02 62 1.51552450e+04 -5.89000531e+03 8.35655857e+03 | 1.51552450e+04 -5.89000531e+03 8.35655857e+03 63 7.41223998e+02 4.14221719e+02 9.48896423e+02 | 7.41223998e+02 4.14221719e+02 9.48896423e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ds (Configuration in file "config-Ds.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [50, 34, 29, 57, 55, 24, 14, 53, 10, 23, 8, 12, 11, 47, 6, 46, 45, 42, 43, 56, 59, 44, 35, 9, 5, 54, 31, 63, 49, 2, 61, 26, 60, 62, 1, 22, 58, 38, 37, 51, 41, 40, 17, 18, 21, 16, 15, 13, 52, 28, 0, 39, 48, 7, 25, 4, 19, 3, 36, 20, 32, 30, 33, 27] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 42928.79852866027 V(r_1,...,r_N) = 42928.79852866026 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.08306460e+02 -5.12774631e+01 -1.23666924e+02 | -1.08306460e+02 -5.12774631e+01 -1.23666924e+02 1 -1.83386959e+03 6.63196827e+02 -2.38454467e+03 | -1.83386959e+03 6.63196827e+02 -2.38454467e+03 2 -3.66506391e+00 -4.94530415e+00 3.93181515e+00 | -3.66506391e+00 -4.94530415e+00 3.93181515e+00 3 -1.22122520e+03 -1.58948723e+03 9.67254478e+02 | -1.22122520e+03 -1.58948723e+03 9.67254478e+02 4 2.41740967e+03 -1.08778648e+03 2.19491667e+03 | 2.41740967e+03 -1.08778648e+03 2.19491667e+03 5 4.19841817e+02 -3.82577461e+02 -6.54987712e+02 | 4.19841817e+02 -3.82577461e+02 -6.54987712e+02 6 -4.67839213e+02 4.83594903e+02 3.16866619e+02 | -4.67839213e+02 4.83594903e+02 3.16866619e+02 7 2.19901524e+02 -1.74527224e+02 -3.69802766e+02 | 2.19901524e+02 -1.74527224e+02 -3.69802766e+02 8 -7.75181425e+03 -2.73831353e+04 -1.89863368e+04 | -7.75181425e+03 -2.73831353e+04 -1.89863368e+04 9 7.72065237e+03 2.73815166e+04 1.89823516e+04 | 7.72065237e+03 2.73815166e+04 1.89823516e+04 10 -2.29055379e+01 -1.68159002e+01 -1.83082816e+01 | -2.29055379e+01 -1.68159002e+01 -1.83082816e+01 11 3.73221080e+01 4.67348415e+01 1.47770693e+01 | 3.73221080e+01 4.67348415e+01 1.47770693e+01 12 5.22580554e+00 -1.07732350e+01 2.55112190e+01 | 5.22580554e+00 -1.07732350e+01 2.55112190e+01 13 -8.75670719e+00 3.08689236e+00 2.88013169e+00 | -8.75670719e+00 3.08689236e+00 2.88013169e+00 14 -2.37253575e+02 -2.41608057e+02 -5.68791148e+02 | -2.37253575e+02 -2.41608057e+02 -5.68791148e+02 15 -9.04406786e+04 5.12495540e+04 -3.71420214e+04 | -9.04406786e+04 5.12495540e+04 -3.71420214e+04 16 1.37560182e+00 -8.49381284e+00 -3.90600633e+00 | 1.37560182e+00 -8.49381284e+00 -3.90600633e+00 17 1.84442411e+04 -4.41559390e+04 -2.11514924e+04 | 1.84442411e+04 -4.41559390e+04 -2.11514924e+04 18 -4.65848814e+02 -4.54949459e+02 -2.59403820e+02 | -4.65848814e+02 -4.54949459e+02 -2.59403820e+02 19 6.18566385e+01 1.11280547e+03 -5.24741633e+02 | 6.18566385e+01 1.11280547e+03 -5.24741633e+02 20 -5.12275646e+02 -4.87542300e+02 -8.23302802e+02 | -5.12275646e+02 -4.87542300e+02 -8.23302802e+02 21 7.10129411e+03 -5.40554984e+03 -6.83706860e+03 | 7.10129411e+03 -5.40554984e+03 -6.83706860e+03 22 -1.86416030e+04 4.40303685e+04 2.10047464e+04 | -1.86416030e+04 4.40303685e+04 2.10047464e+04 23 1.57723457e+02 1.06804078e+02 1.88818835e+02 | 1.57723457e+02 1.06804078e+02 1.88818835e+02 24 1.22290577e+03 1.60017519e+03 -9.51225860e+02 | 1.22290577e+03 1.60017519e+03 -9.51225860e+02 25 -4.09822773e+02 3.72166887e+02 -1.09498429e+03 | -4.09822773e+02 3.72166887e+02 -1.09498429e+03 26 1.91687499e+01 4.03222644e+01 -3.34063878e+01 | 1.91687499e+01 4.03222644e+01 -3.34063878e+01 27 -5.29632504e+00 -5.56441914e+00 4.22592106e+00 | -5.29632504e+00 -5.56441914e+00 4.22592106e+00 28 3.65917226e+02 -4.30033544e+02 1.11929966e+03 | 3.65917226e+02 -4.30033544e+02 1.11929966e+03 29 1.43495430e+01 1.31217393e+01 1.51260878e+01 | 1.43495430e+01 1.31217393e+01 1.51260878e+01 30 4.54909162e+02 -6.52144673e+02 7.53674072e+02 | 4.54909162e+02 -6.52144673e+02 7.53674072e+02 31 -5.45475513e+02 1.56492454e+02 -4.79357441e+02 | -5.45475513e+02 1.56492454e+02 -4.79357441e+02 32 -8.87163508e+01 -8.91687743e+01 -1.28521712e+02 | -8.87163508e+01 -8.91687743e+01 -1.28521712e+02 33 -1.62863980e+02 6.00368843e+02 -3.56590534e+02 | -1.62863980e+02 6.00368843e+02 -3.56590534e+02 34 -4.37374075e+02 3.64194390e+02 6.44042545e+02 | -4.37374075e+02 3.64194390e+02 6.44042545e+02 35 2.24595554e+02 -1.21953338e+02 -3.81565693e+02 | 2.24595554e+02 -1.21953338e+02 -3.81565693e+02 36 2.86495223e+02 -5.22989849e+02 4.69054553e+02 | 2.86495223e+02 -5.22989849e+02 4.69054553e+02 37 -2.41078152e+00 4.34769959e+00 -6.62266385e+00 | -2.41078152e+00 4.34769959e+00 -6.62266385e+00 38 -2.00049942e+02 -7.26608837e+01 -1.21110984e+02 | -2.00049942e+02 -7.26608837e+01 -1.21110984e+02 39 1.73835974e+02 8.53642806e+01 1.30756657e+02 | 1.73835974e+02 8.53642806e+01 1.30756657e+02 40 -4.55433530e+01 -2.57224650e+01 -1.58401070e+01 | -4.55433530e+01 -2.57224650e+01 -1.58401070e+01 41 -3.23889393e+03 -1.37237702e+04 6.67363866e+03 | -3.23889393e+03 -1.37237702e+04 6.67363866e+03 42 1.05004698e+05 -4.91263122e+04 2.53717797e+04 | 1.05004698e+05 -4.91263122e+04 2.53717797e+04 43 2.60493606e+01 1.62606492e-01 1.33633356e+01 | 2.60493606e+01 1.62606492e-01 1.33633356e+01 44 -5.80486098e+02 -6.23333497e+02 -1.02151800e+03 | -5.80486098e+02 -6.23333497e+02 -1.02151800e+03 45 5.76984079e+02 6.28501311e+02 1.01593005e+03 | 5.76984079e+02 6.28501311e+02 1.01593005e+03 46 -1.78314660e+01 4.22502855e+00 -4.70369855e-01 | -1.78314660e+01 4.22502855e+00 -4.70369855e-01 47 -7.65167321e-01 9.84430328e+00 -3.80061349e+00 | -7.65167321e-01 9.84430328e+00 -3.80061349e+00 48 -2.06101121e+02 1.74584463e+02 3.70079080e+02 | -2.06101121e+02 1.74584463e+02 3.70079080e+02 49 -4.44368610e+02 -4.65905932e+02 3.36060354e+02 | -4.44368610e+02 -4.65905932e+02 3.36060354e+02 50 -6.13311000e+03 6.35252583e+03 7.32940038e+03 | -6.13311000e+03 6.35252583e+03 7.32940038e+03 51 -3.72623964e+04 9.21216317e+04 -5.22931655e+04 | -3.72623964e+04 9.21216317e+04 -5.22931655e+04 52 -3.69457643e+02 -2.99463968e+02 4.21479002e+02 | -3.69457643e+02 -2.99463968e+02 4.21479002e+02 53 -5.79858796e+02 -1.96863329e+00 3.97594401e+02 | -5.79858796e+02 -1.96863329e+00 3.97594401e+02 54 -2.30065083e+01 -1.82775915e+01 -4.00363976e+01 | -2.30065083e+01 -1.82775915e+01 -4.00363976e+01 55 2.37488998e+01 2.42208134e+01 4.22558965e+01 | 2.37488998e+01 2.42208134e+01 4.22558965e+01 56 -1.09845006e+04 1.18598378e+04 5.57143198e+03 | -1.09845006e+04 1.18598378e+04 5.57143198e+03 57 1.31203933e+02 -7.62125318e+01 -6.46716858e+01 | 1.31203933e+02 -7.62125318e+01 -6.46716858e+01 58 -6.87140793e+03 -5.70859123e+02 -7.13954346e+03 | -6.87140793e+03 -5.70859123e+02 -7.13954346e+03 59 7.40712337e+03 3.99027166e+02 7.62177079e+03 | 7.40712337e+03 3.99027166e+02 7.62177079e+03 60 -1.65392410e+02 -2.15415109e+02 -1.99645905e+02 | -1.65392410e+02 -2.15415109e+02 -1.99645905e+02 61 1.53710770e+02 2.25065680e+02 1.96295013e+02 | 1.53710770e+02 2.25065680e+02 1.96295013e+02 62 3.78202669e+04 -9.16101960e+04 5.19890764e+04 | 3.78202669e+04 -9.16101960e+04 5.19890764e+04 63 -1.63524364e+00 -6.48174159e+00 -7.93703148e+00 | -1.63524364e+00 -6.48174159e+00 -7.93703148e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Dy (Configuration in file "config-Dy.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [7, 21, 8, 43, 5, 4, 42, 0, 2, 26, 16, 36, 51, 44, 57, 55, 10, 56, 58, 34, 29, 1, 33, 49, 45, 52, 9, 61, 41, 20, 47, 53, 50, 22, 19, 39, 11, 46, 40, 35, 38, 28, 6, 3, 13, 24, 37, 30, 62, 23, 32, 12, 25, 31, 59, 15, 17, 14, 18, 54, 63, 27, 48, 60] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1270750657.8285553 V(r_1,...,r_N) = 1270750657.8285537 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.96797303e+02 -2.23785380e+02 -1.85261509e+02 | -1.96797303e+02 -2.23785380e+02 -1.85261509e+02 1 -2.00232578e+03 4.03561234e+02 -4.45307566e+02 | -2.00232578e+03 4.03561234e+02 -4.45307566e+02 2 1.42586638e+03 1.13565113e+03 -3.44779517e+03 | 1.42586638e+03 1.13565113e+03 -3.44779517e+03 3 -1.10418604e+10 5.47636530e+09 -8.03691968e+09 | -1.10418604e+10 5.47636530e+09 -8.03691968e+09 4 1.82220171e+03 -2.94962559e+03 1.71647589e+03 | 1.82220171e+03 -2.94962559e+03 1.71647589e+03 5 3.85809924e+03 -2.33961559e+03 -5.16788186e+03 | 3.85809924e+03 -2.33961559e+03 -5.16788186e+03 6 -1.54047521e+04 -5.65206846e+04 -3.20002923e+04 | -1.54047521e+04 -5.65206846e+04 -3.20002923e+04 7 1.72701664e+04 5.01767252e+04 2.63607203e+04 | 1.72701664e+04 5.01767252e+04 2.63607203e+04 8 -3.52058513e+05 -2.81763311e+05 1.67627344e+05 | -3.52058513e+05 -2.81763311e+05 1.67627344e+05 9 3.51376661e+05 2.80016150e+05 -1.67462875e+05 | 3.51376661e+05 2.80016150e+05 -1.67462875e+05 10 6.51975133e+02 1.67270257e+03 -5.30676052e+02 | 6.51975133e+02 1.67270257e+03 -5.30676052e+02 11 2.71529672e+05 -5.02205840e+04 -1.78197731e+05 | 2.71529672e+05 -5.02205840e+04 -1.78197731e+05 12 1.45482126e+01 -1.90410811e+02 -3.19144423e+03 | 1.45482126e+01 -1.90410811e+02 -3.19144423e+03 13 2.64705450e+03 5.27176691e+02 1.73684281e+03 | 2.64705450e+03 5.27176691e+02 1.73684281e+03 14 1.10418263e+10 -5.47641504e+09 8.03673933e+09 | 1.10418263e+10 -5.47641504e+09 8.03673933e+09 15 3.63948201e+04 4.70755056e+04 1.76663677e+05 | 3.63948201e+04 4.70755056e+04 1.76663677e+05 16 -9.87214084e+01 -2.98403470e+02 -1.90935841e+02 | -9.87214084e+01 -2.98403470e+02 -1.90935841e+02 17 8.68678956e+07 1.87427024e+07 -6.48034513e+07 | 8.68678956e+07 1.87427024e+07 -6.48034513e+07 18 1.20091969e+04 5.43054243e+02 -1.28160087e+04 | 1.20091969e+04 5.43054243e+02 -1.28160087e+04 19 -1.28535596e+03 1.63841216e+03 3.37097195e+01 | -1.28535596e+03 1.63841216e+03 3.37097195e+01 20 -1.32379567e+03 4.62038589e+02 9.86939536e+02 | -1.32379567e+03 4.62038589e+02 9.86939536e+02 21 -1.24702936e+04 5.83454426e+04 -2.65902267e+04 | -1.24702936e+04 5.83454426e+04 -2.65902267e+04 22 -8.68826567e+07 -1.87423511e+07 6.48153987e+07 | -8.68826567e+07 -1.87423511e+07 6.48153987e+07 23 -7.05919839e+06 3.27701188e+06 -6.18604715e+06 | -7.05919839e+06 3.27701188e+06 -6.18604715e+06 24 1.58253007e+03 -1.44134291e+03 -1.45388602e+03 | 1.58253007e+03 -1.44134291e+03 -1.45388602e+03 25 5.26171491e+03 -8.02002303e+03 -1.23073489e+03 | 5.26171491e+03 -8.02002303e+03 -1.23073489e+03 26 -5.82324399e+02 3.93388293e+02 -1.36900415e+03 | -5.82324399e+02 3.93388293e+02 -1.36900415e+03 27 1.01286367e+03 2.74316023e+02 4.98912315e+02 | 1.01286367e+03 2.74316023e+02 4.98912315e+02 28 -2.71151550e+05 4.98118199e+04 1.78177105e+05 | -2.71151550e+05 4.98118199e+04 1.78177105e+05 29 3.50988471e+04 -3.72790888e+04 -4.29765947e+04 | 3.50988471e+04 -3.72790888e+04 -4.29765947e+04 30 -3.19524893e+03 7.35183951e+03 2.94741976e+03 | -3.19524893e+03 7.35183951e+03 2.94741976e+03 31 -3.22290668e+03 3.40647121e+03 -1.92944877e+03 | -3.22290668e+03 3.40647121e+03 -1.92944877e+03 32 -2.11890252e+01 -4.14821098e+01 6.53602467e+00 | -2.11890252e+01 -4.14821098e+01 6.53602467e+00 33 3.71050695e+04 -6.00173827e+04 -3.67785209e+04 | 3.71050695e+04 -6.00173827e+04 -3.67785209e+04 34 4.27806012e+04 2.16758993e+04 -3.29825100e+04 | 4.27806012e+04 2.16758993e+04 -3.29825100e+04 35 -3.55788213e+07 -5.12467554e+07 7.38769485e+07 | -3.55788213e+07 -5.12467554e+07 7.38769485e+07 36 -2.36524828e+02 -4.67762043e+02 -1.21862100e+02 | -2.36524828e+02 -4.67762043e+02 -1.21862100e+02 37 1.48931272e+02 1.59866094e+01 4.43172785e+02 | 1.48931272e+02 1.59866094e+01 4.43172785e+02 38 -8.52416908e+04 4.10681651e+04 7.47946328e+04 | -8.52416908e+04 4.10681651e+04 7.47946328e+04 39 -1.44353423e+05 -1.36079988e+04 1.57247489e+05 | -1.44353423e+05 -1.36079988e+04 1.57247489e+05 40 -2.01964548e+03 -2.38668409e+03 5.33917653e+02 | -2.01964548e+03 -2.38668409e+03 5.33917653e+02 41 3.45096733e+02 5.99320043e+02 1.24672504e+03 | 3.45096733e+02 5.99320043e+02 1.24672504e+03 42 -3.61091471e+09 -1.99102737e+09 -2.30765231e+09 | -3.61091471e+09 -1.99102737e+09 -2.30765231e+09 43 3.61091622e+09 1.99102494e+09 2.30765021e+09 | 3.61091622e+09 1.99102494e+09 2.30765021e+09 44 -5.98217312e+08 -1.01516140e+09 -1.74563850e+09 | -5.98217312e+08 -1.01516140e+09 -1.74563850e+09 45 5.98217445e+08 1.01516135e+09 1.74563859e+09 | 5.98217445e+08 1.01516135e+09 1.74563859e+09 46 4.07063942e+04 -6.46895392e+04 9.34249134e+04 | 4.07063942e+04 -6.46895392e+04 9.34249134e+04 47 6.30978251e+03 3.41632267e+03 1.39373180e+04 | 6.30978251e+03 3.41632267e+03 1.39373180e+04 48 -8.81480951e+03 -1.18500114e+04 3.43296997e+03 | -8.81480951e+03 -1.18500114e+04 3.43296997e+03 49 1.54281301e+04 -6.01339120e+03 -1.41057637e+04 | 1.54281301e+04 -6.01339120e+03 -1.41057637e+04 50 7.05562445e+06 -3.28162322e+06 6.17560360e+06 | 7.05562445e+06 -3.28162322e+06 6.17560360e+06 51 7.66209803e+02 8.30643322e+03 1.07954252e+04 | 7.66209803e+02 8.30643322e+03 1.07954252e+04 52 1.42614099e+05 1.30233113e+04 -1.57099963e+05 | 1.42614099e+05 1.30233113e+04 -1.57099963e+05 53 -1.32970673e+04 -1.79984261e+04 8.53531422e+03 | -1.32970673e+04 -1.79984261e+04 8.53531422e+03 54 -1.05334899e+04 2.57228728e+04 1.80066134e+04 | -1.05334899e+04 2.57228728e+04 1.80066134e+04 55 2.18588453e+02 9.40585092e+01 3.26027320e+02 | 2.18588453e+02 9.40585092e+01 3.26027320e+02 56 3.55438915e+07 5.12458242e+07 -7.39528582e+07 | 3.55438915e+07 5.12458242e+07 -7.39528582e+07 57 -1.29610520e+04 1.36617440e+04 -6.92420986e+03 | -1.29610520e+04 1.36617440e+04 -6.92420986e+03 58 -3.15828098e+04 3.38914693e+04 4.48626607e+04 | -3.15828098e+04 3.38914693e+04 4.48626607e+04 59 4.33340233e+02 5.65007639e+02 3.47499546e+02 | 4.33340233e+02 5.65007639e+02 3.47499546e+02 60 1.47925562e+04 -8.77713976e+03 6.77933330e+03 | 1.47925562e+04 -8.77713976e+03 6.77933330e+03 61 1.15899217e+02 7.84768555e+01 1.37298485e+02 | 1.15899217e+02 7.84768555e+01 1.37298485e+02 62 -9.77359599e+06 -7.01262619e+06 -8.73045910e+06 | -9.77359599e+06 -7.01262619e+06 -8.73045910e+06 63 9.78759051e+06 7.03177431e+06 8.72282003e+06 | 9.78759051e+06 7.03177431e+06 8.72282003e+06 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Er (Configuration in file "config-Er.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [6, 56, 3, 2, 41, 25, 0, 54, 45, 16, 30, 38, 13, 12, 59, 62, 9, 18, 17, 49, 57, 61, 37, 63, 48, 5, 27, 26, 40, 55, 10, 35, 36, 58, 44, 31, 32, 22, 11, 46, 28, 4, 43, 42, 34, 8, 39, 53, 24, 19, 60, 52, 51, 47, 7, 29, 1, 20, 33, 14, 50, 21, 15, 23] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 4165162.3350111297 V(r_1,...,r_N) = 4165162.3350111335 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.60314306e+05 -1.03633017e+06 -1.24915491e+06 | -5.60314306e+05 -1.03633017e+06 -1.24915491e+06 1 5.60481841e+05 1.03588698e+06 1.24793888e+06 | 5.60481841e+05 1.03588698e+06 1.24793888e+06 2 2.11865132e+05 -6.04938106e+05 -1.69144331e+06 | 2.11865132e+05 -6.04938106e+05 -1.69144331e+06 3 -2.12103698e+05 6.04656560e+05 1.69012345e+06 | -2.12103698e+05 6.04656560e+05 1.69012345e+06 4 -1.98127370e+01 -1.40330886e+02 -3.96141482e+01 | -1.98127370e+01 -1.40330886e+02 -3.96141482e+01 5 -2.12369693e+04 -1.39081688e+05 1.12132132e+05 | -2.12369693e+04 -1.39081688e+05 1.12132132e+05 6 -1.42901430e+04 -2.75021861e+04 -5.44847010e+03 | -1.42901430e+04 -2.75021861e+04 -5.44847010e+03 7 -1.47271032e+04 -5.86166699e+04 5.42172196e+04 | -1.47271032e+04 -5.86166699e+04 5.42172196e+04 8 -4.30415038e+02 -3.41175171e+02 -3.21439687e+02 | -4.30415038e+02 -3.41175171e+02 -3.21439687e+02 9 -9.79917898e+03 -6.34142694e+03 5.04916684e+03 | -9.79917898e+03 -6.34142694e+03 5.04916684e+03 10 -2.01798513e+05 -7.93369065e+06 -1.11261649e+07 | -2.01798513e+05 -7.93369065e+06 -1.11261649e+07 11 2.12115472e+05 7.94030051e+06 1.11211403e+07 | 2.12115472e+05 7.94030051e+06 1.11211403e+07 12 -2.09464075e+03 -2.92898927e+03 -1.55790597e+03 | -2.09464075e+03 -2.92898927e+03 -1.55790597e+03 13 2.37232194e+03 2.72244511e+03 1.49838178e+03 | 2.37232194e+03 2.72244511e+03 1.49838178e+03 14 -1.39019691e+05 9.05605967e+04 -2.24017073e+05 | -1.39019691e+05 9.05605967e+04 -2.24017073e+05 15 1.58157089e+05 5.09709909e+04 1.03015077e+05 | 1.58157089e+05 5.09709909e+04 1.03015077e+05 16 -3.45212543e+01 -5.85479475e+00 -3.55098535e+01 | -3.45212543e+01 -5.85479475e+00 -3.55098535e+01 17 1.12535667e+05 -7.24402627e+04 4.16616937e+04 | 1.12535667e+05 -7.24402627e+04 4.16616937e+04 18 -5.03474056e+02 -9.06072294e+02 -7.09637706e+02 | -5.03474056e+02 -9.06072294e+02 -7.09637706e+02 19 5.57730870e+02 9.67222862e+02 4.88562514e+02 | 5.57730870e+02 9.67222862e+02 4.88562514e+02 20 6.08066263e+04 -3.06233125e+04 -2.35314232e+04 | 6.08066263e+04 -3.06233125e+04 -2.35314232e+04 21 2.52185387e+03 -7.53433981e+03 3.62458660e+03 | 2.52185387e+03 -7.53433981e+03 3.62458660e+03 22 -1.45382515e+05 1.89910075e+05 -6.54749949e+04 | -1.45382515e+05 1.89910075e+05 -6.54749949e+04 23 -5.79709946e+02 1.02433491e+03 2.92219185e+01 | -5.79709946e+02 1.02433491e+03 2.92219185e+01 24 -1.72492199e+06 -1.82453100e+06 -2.46378589e+06 | -1.72492199e+06 -1.82453100e+06 -2.46378589e+06 25 1.73763478e+06 1.80086985e+06 2.44395820e+06 | 1.73763478e+06 1.80086985e+06 2.44395820e+06 26 1.16890662e+02 4.53616767e+01 -2.91463733e+02 | 1.16890662e+02 4.53616767e+01 -2.91463733e+02 27 1.04900066e+02 9.97939201e+01 1.18221110e+02 | 1.04900066e+02 9.97939201e+01 1.18221110e+02 28 -7.80498010e+06 -1.17984125e+07 -1.31767514e+07 | -7.80498010e+06 -1.17984125e+07 -1.31767514e+07 29 7.80656462e+06 1.17982756e+07 1.31762414e+07 | 7.80656462e+06 1.17982756e+07 1.31762414e+07 30 -1.13595188e+04 2.23198368e+04 3.52570497e+03 | -1.13595188e+04 2.23198368e+04 3.52570497e+03 31 -3.15293473e+05 1.86519766e+05 -4.82161385e+05 | -3.15293473e+05 1.86519766e+05 -4.82161385e+05 32 -1.88759515e+04 -8.28058960e+04 -8.91512087e+04 | -1.88759515e+04 -8.28058960e+04 -8.91512087e+04 33 6.72245874e+03 7.35970153e+04 9.05145170e+04 | 6.72245874e+03 7.35970153e+04 9.05145170e+04 34 -1.22920289e+04 -1.01108454e+04 4.40141995e+02 | -1.22920289e+04 -1.01108454e+04 4.40141995e+02 35 3.83559456e+02 4.31157500e+04 -4.52126186e+04 | 3.83559456e+02 4.31157500e+04 -4.52126186e+04 36 5.64102248e+01 -2.86684879e+02 1.49506399e+02 | 5.64102248e+01 -2.86684879e+02 1.49506399e+02 37 -5.24976827e+01 -2.20753410e+02 3.17039807e+02 | -5.24976827e+01 -2.20753410e+02 3.17039807e+02 38 -7.73869158e+04 -5.89348044e+04 -1.27714515e+05 | -7.73869158e+04 -5.89348044e+04 -1.27714515e+05 39 7.65066052e+04 6.08758974e+04 1.29571282e+05 | 7.65066052e+04 6.08758974e+04 1.29571282e+05 40 -2.23387089e+03 -6.86243175e+03 2.24187776e+03 | -2.23387089e+03 -6.86243175e+03 2.24187776e+03 41 -4.61116196e+04 5.17484226e+04 -3.97793267e+04 | -4.61116196e+04 5.17484226e+04 -3.97793267e+04 42 2.33351319e+03 4.22725698e+03 -8.58408855e+03 | 2.33351319e+03 4.22725698e+03 -8.58408855e+03 43 1.52738771e+03 -1.82076703e+03 -2.02012990e+02 | 1.52738771e+03 -1.82076703e+03 -2.02012990e+02 44 4.83017555e+04 -5.87958524e+04 5.12485315e+04 | 4.83017555e+04 -5.87958524e+04 5.12485315e+04 45 2.97342368e+02 3.14211997e+02 2.65023427e+02 | 2.97342368e+02 3.14211997e+02 2.65023427e+02 46 2.33714660e+04 -2.37742335e+04 4.27199635e+04 | 2.33714660e+04 -2.37742335e+04 4.27199635e+04 47 8.30007550e+01 1.02187025e+02 7.18660889e+01 | 8.30007550e+01 1.02187025e+02 7.18660889e+01 48 -5.67410047e+04 -2.28118289e+04 -3.29960466e+04 | -5.67410047e+04 -2.28118289e+04 -3.29960466e+04 49 6.95531966e+01 3.94223704e+04 -3.87789679e+04 | 6.95531966e+01 3.94223704e+04 -3.87789679e+04 50 -1.01790803e+04 3.35827970e+03 5.65678450e+03 | -1.01790803e+04 3.35827970e+03 5.65678450e+03 51 -9.33604823e+03 1.45792337e+04 -1.03466819e+04 | -9.33604823e+03 1.45792337e+04 -1.03466819e+04 52 6.45373449e+04 -4.98663381e+04 4.06661097e+04 | 6.45373449e+04 -4.98663381e+04 4.06661097e+04 53 -1.82358986e+02 -8.26209019e+02 8.93177029e+02 | -1.82358986e+02 -8.26209019e+02 8.93177029e+02 54 -8.64679615e+03 2.88307274e+04 2.94750333e+04 | -8.64679615e+03 2.88307274e+04 2.94750333e+04 55 3.31293429e+02 4.11645837e+03 2.01901772e+03 | 3.31293429e+02 4.11645837e+03 2.01901772e+03 56 -1.96742435e+02 2.14167104e+03 2.20432186e+03 | -1.96742435e+02 2.14167104e+03 2.20432186e+03 57 -1.73546367e+03 1.97356153e+02 3.48812649e+01 | -1.73546367e+03 1.97356153e+02 3.48812649e+01 58 3.13477786e+05 -1.82929249e+05 4.83456118e+05 | 3.13477786e+05 -1.82929249e+05 4.83456118e+05 59 7.74037575e+03 2.54335033e+03 5.46353610e+03 | 7.74037575e+03 2.54335033e+03 5.46353610e+03 60 3.19308670e+02 3.08849098e+03 -3.43351358e+03 | 3.19308670e+02 3.08849098e+03 -3.43351358e+03 61 1.63094292e+03 4.40167397e+02 5.28208528e+03 | 1.63094292e+03 4.40167397e+02 5.28208528e+03 62 9.32922825e+03 -1.34194784e+04 9.63274989e+03 | 9.32922825e+03 -1.34194784e+04 9.63274989e+03 63 5.88215363e+00 1.29278669e+00 2.55941649e+00 | 5.88215363e+00 1.29278669e+00 2.55941649e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Es (Configuration in file "config-Es.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [58, 20, 29, 6, 21, 33, 3, 42, 51, 11, 52, 9, 57, 43, 41, 60, 28, 44, 25, 63, 1, 4, 35, 30, 36, 18, 54, 56, 16, 2, 23, 38, 50, 5, 61, 22, 24, 49, 31, 59, 48, 14, 7, 13, 17, 53, 47, 46, 40, 37, 32, 8, 10, 45, 26, 62, 27, 12, 0, 39, 15, 34, 55, 19] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 207067.68865978403 V(r_1,...,r_N) = 207067.6886597839 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.44043270e+04 -2.11722223e+04 -1.17162244e+04 | -1.44043270e+04 -2.11722223e+04 -1.17162244e+04 1 2.80065426e+04 7.01680955e+02 -3.85524116e+04 | 2.80065426e+04 7.01680955e+02 -3.85524116e+04 2 -3.08438822e+03 -6.85941052e+03 -4.72378205e+03 | -3.08438822e+03 -6.85941052e+03 -4.72378205e+03 3 3.47266094e+03 6.51573377e+03 3.70437224e+03 | 3.47266094e+03 6.51573377e+03 3.70437224e+03 4 1.10583006e+04 -2.05662032e+04 1.99216566e+04 | 1.10583006e+04 -2.05662032e+04 1.99216566e+04 5 -5.34969970e+04 -1.16667149e+05 4.59744301e+04 | -5.34969970e+04 -1.16667149e+05 4.59744301e+04 6 -2.47128699e+04 4.09004170e+04 3.02103496e+04 | -2.47128699e+04 4.09004170e+04 3.02103496e+04 7 4.92942988e+03 -9.63538306e+03 -4.79503378e+03 | 4.92942988e+03 -9.63538306e+03 -4.79503378e+03 8 -6.37618848e+02 -9.68190578e+02 -2.00542595e+02 | -6.37618848e+02 -9.68190578e+02 -2.00542595e+02 9 -4.88918231e+03 -1.04243242e+04 7.29518474e+03 | -4.88918231e+03 -1.04243242e+04 7.29518474e+03 10 4.52308412e+03 1.19867694e+04 -7.93987657e+03 | 4.52308412e+03 1.19867694e+04 -7.93987657e+03 11 1.80654266e+03 -4.41686520e+03 -2.51984077e+03 | 1.80654266e+03 -4.41686520e+03 -2.51984077e+03 12 8.70242052e+02 -7.32726411e+02 5.00886768e+02 | 8.70242052e+02 -7.32726411e+02 5.00886768e+02 13 5.95063491e+02 -4.75169305e+02 -1.63066069e+02 | 5.95063491e+02 -4.75169305e+02 -1.63066069e+02 14 5.33342878e+04 1.16918988e+05 -4.60841930e+04 | 5.33342878e+04 1.16918988e+05 -4.60841930e+04 15 1.67444521e+04 -6.84334365e+03 -3.58389428e+03 | 1.67444521e+04 -6.84334365e+03 -3.58389428e+03 16 -5.69790784e+04 -6.20354462e+04 -4.96967156e+04 | -5.69790784e+04 -6.20354462e+04 -4.96967156e+04 17 5.10033887e+04 5.23276449e+04 4.87150755e+04 | 5.10033887e+04 5.23276449e+04 4.87150755e+04 18 8.30038691e+03 4.19752648e+03 -3.17702613e+03 | 8.30038691e+03 4.19752648e+03 -3.17702613e+03 19 -4.17712295e+03 2.30996798e+03 -3.77499458e+03 | -4.17712295e+03 2.30996798e+03 -3.77499458e+03 20 -1.35700234e+05 -1.20305842e+05 -7.15360604e+04 | -1.35700234e+05 -1.20305842e+05 -7.15360604e+04 21 1.31657104e+05 1.23445527e+05 6.99553197e+04 | 1.31657104e+05 1.23445527e+05 6.99553197e+04 22 -2.52573342e+03 5.33766719e+03 3.95150993e+03 | -2.52573342e+03 5.33766719e+03 3.95150993e+03 23 -3.98470819e+05 1.52396862e+05 -8.08421486e+04 | -3.98470819e+05 1.52396862e+05 -8.08421486e+04 24 -1.64077301e+03 -8.05159850e+02 -7.24124026e+02 | -1.64077301e+03 -8.05159850e+02 -7.24124026e+02 25 -6.30230920e+04 -6.25759612e+04 4.77840713e+04 | -6.30230920e+04 -6.25759612e+04 4.77840713e+04 26 6.41455958e+04 6.28628209e+04 -4.73038401e+04 | 6.41455958e+04 6.28628209e+04 -4.73038401e+04 27 5.89678707e+02 5.35857036e+02 2.00148582e+02 | 5.89678707e+02 5.35857036e+02 2.00148582e+02 28 -4.28334391e+03 5.56166618e+02 -5.73679355e+02 | -4.28334391e+03 5.56166618e+02 -5.73679355e+02 29 2.83071576e+03 3.92344782e+03 3.16865889e+03 | 2.83071576e+03 3.92344782e+03 3.16865889e+03 30 2.24577815e+03 -3.23322873e+03 1.75800674e+02 | 2.24577815e+03 -3.23322873e+03 1.75800674e+02 31 1.79227190e+03 1.15646320e+03 3.44619997e+03 | 1.79227190e+03 1.15646320e+03 3.44619997e+03 32 -2.06826224e+04 -1.72772205e+04 -1.20548363e+03 | -2.06826224e+04 -1.72772205e+04 -1.20548363e+03 33 1.84282125e+04 1.57135398e+04 2.31439794e+03 | 1.84282125e+04 1.57135398e+04 2.31439794e+03 34 1.77376177e+03 -7.59356182e+02 -2.59929713e+03 | 1.77376177e+03 -7.59356182e+02 -2.59929713e+03 35 6.36681777e+04 -5.22388325e+04 -1.53067552e+05 | 6.36681777e+04 -5.22388325e+04 -1.53067552e+05 36 6.79967382e+01 -9.98247779e+01 9.02070350e+01 | 6.79967382e+01 -9.98247779e+01 9.02070350e+01 37 -1.50666448e+02 -1.77775853e+02 1.85867401e+02 | -1.50666448e+02 -1.77775853e+02 1.85867401e+02 38 -3.25626633e+03 -8.62639519e+03 -4.69291569e+02 | -3.25626633e+03 -8.62639519e+03 -4.69291569e+02 39 -3.53260999e+02 7.87350008e+03 2.87304366e+03 | -3.53260999e+02 7.87350008e+03 2.87304366e+03 40 3.82220106e+01 -2.08546394e+02 1.97048690e+02 | 3.82220106e+01 -2.08546394e+02 1.97048690e+02 41 2.89463797e+03 -2.31672354e+03 -3.01946768e+03 | 2.89463797e+03 -2.31672354e+03 -3.01946768e+03 42 -3.65525734e+02 2.10293107e+02 2.11267499e+02 | -3.65525734e+02 2.10293107e+02 2.11267499e+02 43 1.92003405e+04 -1.66855638e+04 -1.71856647e+04 | 1.92003405e+04 -1.66855638e+04 -1.71856647e+04 44 -6.28021663e+01 -1.95843463e+02 -1.31969720e+02 | -6.28021663e+01 -1.95843463e+02 -1.31969720e+02 45 9.86399458e+01 1.47341156e+02 1.51070595e+02 | 9.86399458e+01 1.47341156e+02 1.51070595e+02 46 -2.84633809e+03 2.50309898e+03 2.86963204e+03 | -2.84633809e+03 2.50309898e+03 2.86963204e+03 47 -1.77281994e+02 -1.39830160e+02 4.25354656e+02 | -1.77281994e+02 -1.39830160e+02 4.25354656e+02 48 -5.24157527e+03 9.51867401e+03 4.87073396e+03 | -5.24157527e+03 9.51867401e+03 4.87073396e+03 49 1.01254498e+03 -1.68438709e+03 -2.09561941e+03 | 1.01254498e+03 -1.68438709e+03 -2.09561941e+03 50 3.92224430e+05 -1.49771532e+05 6.81562747e+04 | 3.92224430e+05 -1.49771532e+05 6.81562747e+04 51 6.34699463e+03 -2.49607110e+03 1.28739836e+04 | 6.34699463e+03 -2.49607110e+03 1.28739836e+04 52 -5.95939906e+04 5.52562456e+04 1.52194494e+05 | -5.95939906e+04 5.52562456e+04 1.52194494e+05 53 -1.68583323e+05 -1.18997698e+05 1.24113649e+05 | -1.68583323e+05 -1.18997698e+05 1.24113649e+05 54 -1.25030307e+04 -8.88667341e+03 -1.12198755e+04 | -1.25030307e+04 -8.88667341e+03 -1.12198755e+04 55 1.14829980e+04 1.07669862e+04 1.34159890e+04 | 1.14829980e+04 1.07669862e+04 1.34159890e+04 56 -1.31100577e+04 4.44200091e+03 6.03694047e+03 | -1.31100577e+04 4.44200091e+03 6.03694047e+03 57 -1.81057238e+03 1.32227935e+03 -1.25008156e+03 | -1.81057238e+03 1.32227935e+03 -1.25008156e+03 58 -1.41675112e+04 -1.68244984e+04 -1.19235341e+04 | -1.41675112e+04 -1.68244984e+04 -1.19235341e+04 59 1.48500926e+04 1.73067015e+04 1.16567646e+04 | 1.48500926e+04 1.73067015e+04 1.16567646e+04 60 -1.77595532e+04 1.48090409e+04 1.83330546e+04 | -1.77595532e+04 1.48090409e+04 1.83330546e+04 61 1.28581658e+02 1.43019775e+02 1.68059199e+02 | 1.28581658e+02 1.43019775e+02 1.68059199e+02 62 1.68269706e+05 1.18561739e+05 -1.24348028e+05 | 1.68269706e+05 1.18561739e+05 -1.24348028e+05 63 2.99094805e+02 4.55397019e+02 2.81820987e+02 | 2.99094805e+02 4.55397019e+02 2.81820987e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Eu (Configuration in file "config-Eu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [1, 0, 19, 12, 58, 32, 56, 59, 35, 21, 46, 16, 3, 43, 27, 20, 11, 45, 40, 2, 15, 9, 30, 39, 44, 53, 55, 14, 49, 41, 22, 57, 5, 50, 36, 8, 34, 52, 48, 23, 18, 29, 54, 13, 24, 17, 10, 51, 38, 28, 33, 47, 37, 25, 42, 26, 6, 31, 4, 7, 63, 62, 61, 60] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 810240.702117384 V(r_1,...,r_N) = 810240.7021173846 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.09194949e+03 -3.28762336e+03 -4.63842590e+03 | -5.09194949e+03 -3.28762336e+03 -4.63842590e+03 1 -6.87687960e+05 1.12918304e+06 -8.08792428e+05 | -6.87687960e+05 1.12918304e+06 -8.08792428e+05 2 -1.17797973e+04 -1.15994108e+04 -7.81856353e+03 | -1.17797973e+04 -1.15994108e+04 -7.81856353e+03 3 -1.08605091e+04 -3.03546795e+04 1.00502424e+03 | -1.08605091e+04 -3.03546795e+04 1.00502424e+03 4 6.99598854e+05 -1.13454631e+06 8.09279580e+05 | 6.99598854e+05 -1.13454631e+06 8.09279580e+05 5 3.11773358e+05 -1.35983289e+05 -3.80569310e+05 | 3.11773358e+05 -1.35983289e+05 -3.80569310e+05 6 -1.26726498e+04 -4.52979780e+02 -4.53391350e+03 | -1.26726498e+04 -4.52979780e+02 -4.53391350e+03 7 1.16232014e+04 -2.75779673e+03 1.23111511e+02 | 1.16232014e+04 -2.75779673e+03 1.23111511e+02 8 -1.94856868e+03 -1.48286448e+04 -5.36681347e+03 | -1.94856868e+03 -1.48286448e+04 -5.36681347e+03 9 -1.58913698e+05 -2.20909989e+05 6.47860117e+04 | -1.58913698e+05 -2.20909989e+05 6.47860117e+04 10 1.61177356e+05 2.35328554e+05 -6.00035285e+04 | 1.61177356e+05 2.35328554e+05 -6.00035285e+04 11 3.29789367e+04 -2.07336002e+04 -2.16462978e+04 | 3.29789367e+04 -2.07336002e+04 -2.16462978e+04 12 -3.09307777e+03 -1.39604214e+03 -1.83988506e+03 | -3.09307777e+03 -1.39604214e+03 -1.83988506e+03 13 8.22596076e+03 -7.68039965e+02 -4.51150086e+03 | 8.22596076e+03 -7.68039965e+02 -4.51150086e+03 14 -9.11748014e+03 -8.82164517e+03 -1.56453224e+04 | -9.11748014e+03 -8.82164517e+03 -1.56453224e+04 15 1.22942717e+04 5.57150792e+03 2.02849815e+04 | 1.22942717e+04 5.57150792e+03 2.02849815e+04 16 -4.34826220e+02 -8.65187593e+02 -6.36436325e+02 | -4.34826220e+02 -8.65187593e+02 -6.36436325e+02 17 -1.64034321e+03 -7.85507881e+02 1.69508311e+03 | -1.64034321e+03 -7.85507881e+02 1.69508311e+03 18 -3.99485837e+04 -2.35322539e+04 -6.45726867e+04 | -3.99485837e+04 -2.35322539e+04 -6.45726867e+04 19 2.27940933e+04 3.51980220e+04 5.15423300e+04 | 2.27940933e+04 3.51980220e+04 5.15423300e+04 20 -9.93507954e+03 6.06353787e+03 1.34677356e+04 | -9.93507954e+03 6.06353787e+03 1.34677356e+04 21 -2.22099576e+03 1.69514750e+03 -2.19663738e+03 | -2.22099576e+03 1.69514750e+03 -2.19663738e+03 22 -3.24500809e+04 6.06302135e+02 -2.51991486e+04 | -3.24500809e+04 6.06302135e+02 -2.51991486e+04 23 2.90425335e+04 2.04027317e+03 2.20501072e+04 | 2.90425335e+04 2.04027317e+03 2.20501072e+04 24 2.79813038e+04 3.79346297e+04 -1.39419429e+04 | 2.79813038e+04 3.79346297e+04 -1.39419429e+04 25 -2.05717872e+05 -1.53007236e+05 2.99251324e+05 | -2.05717872e+05 -1.53007236e+05 2.99251324e+05 26 1.89867280e+05 1.50740388e+05 -3.20112791e+05 | 1.89867280e+05 1.50740388e+05 -3.20112791e+05 27 6.54185329e+03 1.79772247e+04 6.29825811e+03 | 6.54185329e+03 1.79772247e+04 6.29825811e+03 28 -2.40852890e+04 3.62833779e+03 3.36056930e+04 | -2.40852890e+04 3.62833779e+03 3.36056930e+04 29 1.87604771e+03 1.15556044e+03 2.25738350e+03 | 1.87604771e+03 1.15556044e+03 2.25738350e+03 30 1.85476505e+04 -9.56264727e+03 1.10893609e+04 | 1.85476505e+04 -9.56264727e+03 1.10893609e+04 31 -1.31994202e+02 4.63993601e+02 2.47964889e+02 | -1.31994202e+02 4.63993601e+02 2.47964889e+02 32 -3.57142782e+03 -1.30090302e+04 -4.21336047e+03 | -3.57142782e+03 -1.30090302e+04 -4.21336047e+03 33 -3.90020962e+05 -1.60452339e+05 2.57902979e+05 | -3.90020962e+05 -1.60452339e+05 2.57902979e+05 34 8.27303884e+04 3.10254869e+05 1.27727453e+05 | 8.27303884e+04 3.10254869e+05 1.27727453e+05 35 -5.94605308e+03 1.34370876e+04 -1.31733015e+04 | -5.94605308e+03 1.34370876e+04 -1.31733015e+04 36 -3.96336062e+04 -1.49035624e+04 -2.32571085e+04 | -3.96336062e+04 -1.49035624e+04 -2.32571085e+04 37 3.85206826e+04 1.31255421e+04 2.36665997e+04 | 3.85206826e+04 1.31255421e+04 2.36665997e+04 38 -2.40556326e+03 -5.60533166e+02 -9.29912034e+02 | -2.40556326e+03 -5.60533166e+02 -9.29912034e+02 39 -4.86358729e+03 -1.58909922e+04 1.62047934e+04 | -4.86358729e+03 -1.58909922e+04 1.62047934e+04 40 1.94295636e+02 -2.74049009e+02 5.57241007e+01 | 1.94295636e+02 -2.74049009e+02 5.57241007e+01 41 -1.37268363e+06 -8.78188594e+04 4.74387570e+05 | -1.37268363e+06 -8.78188594e+04 4.74387570e+05 42 1.36757296e+06 9.05708970e+04 -4.68865159e+05 | 1.36757296e+06 9.05708970e+04 -4.68865159e+05 43 2.34611804e+03 -1.47364732e+03 -8.70438754e+02 | 2.34611804e+03 -1.47364732e+03 -8.70438754e+02 44 1.11859469e+02 -8.93406068e+02 7.24774435e+02 | 1.11859469e+02 -8.93406068e+02 7.24774435e+02 45 3.95118651e+01 2.22871406e+01 2.85684897e+01 | 3.95118651e+01 2.22871406e+01 2.85684897e+01 46 5.89662190e+03 -1.42885572e+04 1.21134186e+04 | 5.89662190e+03 -1.42885572e+04 1.21134186e+04 47 1.94022190e+03 2.82351173e+01 2.45794672e+03 | 1.94022190e+03 2.82351173e+01 2.45794672e+03 48 -2.62902262e+04 -1.42047509e+04 -8.37027223e+04 | -2.62902262e+04 -1.42047509e+04 -8.37027223e+04 49 1.90926908e+04 2.31147529e+04 9.00171913e+04 | 1.90926908e+04 2.31147529e+04 9.00171913e+04 50 2.98892773e+03 -3.29163176e+03 2.65008181e+03 | 2.98892773e+03 -3.29163176e+03 2.65008181e+03 51 8.73043478e+01 1.41560627e+03 6.18937224e+02 | 8.73043478e+01 1.41560627e+03 6.18937224e+02 52 5.36367512e+03 1.55070706e+04 -1.53116202e+04 | 5.36367512e+03 1.55070706e+04 -1.53116202e+04 53 -1.84951571e+05 -2.81105021e+05 2.75144228e+05 | -1.84951571e+05 -2.81105021e+05 2.75144228e+05 54 -5.30305280e+02 1.69042738e+03 1.06655933e+03 | -5.30305280e+02 1.69042738e+03 1.06655933e+03 55 -1.12332188e+02 -2.07831829e+00 3.27409384e+02 | -1.12332188e+02 -2.07831829e+00 3.27409384e+02 56 -2.51432648e+05 -1.84892316e+05 -4.78091830e+04 | -2.51432648e+05 -1.84892316e+05 -4.78091830e+04 57 2.51315969e+05 1.88824939e+05 4.38884971e+04 | 2.51315969e+05 1.88824939e+05 4.38884971e+04 58 -3.04128899e+05 2.82733281e+04 -3.81973520e+05 | -3.04128899e+05 2.82733281e+04 -3.81973520e+05 59 3.04433390e+05 -2.80912530e+04 3.82090871e+05 | 3.04433390e+05 -2.80912530e+04 3.82090871e+05 60 1.44417866e+03 -2.54571942e+03 8.09621164e+03 | 1.44417866e+03 -2.54571942e+03 8.09621164e+03 61 3.51247944e+02 2.70195328e+02 3.42232130e+02 | 3.51247944e+02 2.70195328e+02 3.42232130e+02 62 1.85548340e+05 2.83755620e+05 -2.74369634e+05 | 1.85548340e+05 2.83755620e+05 -2.74369634e+05 63 4.84609623e-01 1.32546111e+01 5.59598010e+00 | 4.84609623e-01 1.32546111e+01 5.59598010e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = F (Configuration in file "config-F.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [15, 55, 19, 21, 20, 61, 42, 62, 12, 49, 35, 39, 8, 48, 63, 0, 37, 51, 52, 2, 4, 3, 56, 25, 60, 23, 28, 53, 26, 45, 36, 33, 59, 31, 46, 10, 30, 16, 40, 11, 38, 50, 6, 57, 47, 29, 34, 44, 13, 9, 41, 17, 18, 27, 58, 1, 22, 43, 54, 32, 24, 5, 7, 14] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -14.191001874230146 V(r_1,...,r_N) = -14.191001874230137 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 9.44109659e-02 1.24120407e-01 1.62218779e-01 | 9.44109659e-02 1.24120407e-01 1.62218779e-01 1 1.35300633e-01 -2.65513659e-01 -7.01804678e-02 | 1.35300633e-01 -2.65513659e-01 -7.01804678e-02 2 1.24384518e-02 3.44561354e-03 6.67027588e-02 | 1.24384518e-02 3.44561354e-03 6.67027588e-02 3 -8.12174174e-01 3.11046838e-01 -1.35290086e+00 | -8.12174174e-01 3.11046838e-01 -1.35290086e+00 4 -1.22014841e-01 2.41423771e-01 -4.64886713e-02 | -1.22014841e-01 2.41423771e-01 -4.64886713e-02 5 -1.44227925e-02 9.49301629e-02 -4.94072695e-02 | -1.44227925e-02 9.49301629e-02 -4.94072695e-02 6 1.53767837e-01 5.96758346e-02 3.74216903e-02 | 1.53767837e-01 5.96758346e-02 3.74216903e-02 7 2.04061234e-01 1.53304923e-02 -3.45534952e-01 | 2.04061234e-01 1.53304923e-02 -3.45534952e-01 8 1.01283530e-01 1.11795791e-01 1.10746946e-01 | 1.01283530e-01 1.11795791e-01 1.10746946e-01 9 1.41562592e-01 4.70986345e-01 -1.98831269e-01 | 1.41562592e-01 4.70986345e-01 -1.98831269e-01 10 -1.90804170e-01 -4.52788875e-01 2.41992402e-01 | -1.90804170e-01 -4.52788875e-01 2.41992402e-01 11 -1.76415180e-01 4.32651568e-03 2.19403134e-02 | -1.76415180e-01 4.32651568e-03 2.19403134e-02 12 5.40265420e-01 5.07263586e-01 3.74058549e-01 | 5.40265420e-01 5.07263586e-01 3.74058549e-01 13 -6.24813113e-01 -3.90637524e-01 -3.24133241e-01 | -6.24813113e-01 -3.90637524e-01 -3.24133241e-01 14 1.55005039e+00 1.20973764e+00 7.19633453e-01 | 1.55005039e+00 1.20973764e+00 7.19633453e-01 15 -1.65092007e+00 -1.13641421e+00 -6.71636380e-01 | -1.65092007e+00 -1.13641421e+00 -6.71636380e-01 16 4.38995479e-02 4.57477822e-02 4.78862346e-02 | 4.38995479e-02 4.57477822e-02 4.78862346e-02 17 -1.67033577e+00 3.10485853e-01 8.15128710e-01 | -1.67033577e+00 3.10485853e-01 8.15128710e-01 18 -3.67083866e-02 -2.79386807e-02 1.13528321e-01 | -3.67083866e-02 -2.79386807e-02 1.13528321e-01 19 4.13994598e-02 -7.97803681e-02 6.00626028e-02 | 4.13994598e-02 -7.97803681e-02 6.00626028e-02 20 1.32106745e+00 1.86649907e-01 -1.61696518e-01 | 1.32106745e+00 1.86649907e-01 -1.61696518e-01 21 7.75935728e-01 -1.11765676e-01 -6.44214316e-01 | 7.75935728e-01 -1.11765676e-01 -6.44214316e-01 22 1.75284583e+00 -3.35086778e-01 -8.60284765e-01 | 1.75284583e+00 -3.35086778e-01 -8.60284765e-01 23 2.27784202e-02 -1.72235443e-01 2.15439519e-02 | 2.27784202e-02 -1.72235443e-01 2.15439519e-02 24 -1.23592475e-01 2.12113476e-02 2.23173349e+00 | -1.23592475e-01 2.12113476e-02 2.23173349e+00 25 4.27446376e-01 3.15843133e-01 -5.08404760e-01 | 4.27446376e-01 3.15843133e-01 -5.08404760e-01 26 -1.08348047e+00 -7.43295493e-01 9.19362955e-01 | -1.08348047e+00 -7.43295493e-01 9.19362955e-01 27 -1.02934844e-01 -9.22261690e-02 -4.23233896e-02 | -1.02934844e-01 -9.22261690e-02 -4.23233896e-02 28 -8.04248606e-02 -1.67060026e-03 -1.12505321e-01 | -8.04248606e-02 -1.67060026e-03 -1.12505321e-01 29 -1.35072513e-01 1.15078016e-01 3.55021792e-02 | -1.35072513e-01 1.15078016e-01 3.55021792e-02 30 -7.83763828e-01 5.87989591e-02 7.60254417e-01 | -7.83763828e-01 5.87989591e-02 7.60254417e-01 31 -1.92375912e-01 -3.33931169e-01 -1.27809440e-01 | -1.92375912e-01 -3.33931169e-01 -1.27809440e-01 32 5.38960263e-01 4.48958327e-01 3.25854197e-01 | 5.38960263e-01 4.48958327e-01 3.25854197e-01 33 -7.91689020e-01 6.88265474e-01 5.43247039e-01 | -7.91689020e-01 6.88265474e-01 5.43247039e-01 34 5.64398946e-01 8.45546380e-01 5.29360426e-01 | 5.64398946e-01 8.45546380e-01 5.29360426e-01 35 -6.42645868e-01 1.23593084e-01 6.49549271e-01 | -6.42645868e-01 1.23593084e-01 6.49549271e-01 36 -1.26395391e-01 1.53670161e-01 -1.02624609e-01 | -1.26395391e-01 1.53670161e-01 -1.02624609e-01 37 2.36433923e-02 2.15712766e-02 -6.46571580e-02 | 2.36433923e-02 2.15712766e-02 -6.46571580e-02 38 6.02213481e-01 -1.05486119e+00 -7.91407607e-01 | 6.02213481e-01 -1.05486119e+00 -7.91407607e-01 39 2.98580862e-03 -4.01696826e-02 -9.82491372e-02 | 2.98580862e-03 -4.01696826e-02 -9.82491372e-02 40 1.27166282e-01 2.94922715e-01 1.63646373e-01 | 1.27166282e-01 2.94922715e-01 1.63646373e-01 41 -3.33374928e-01 1.23155663e+00 9.10857817e-01 | -3.33374928e-01 1.23155663e+00 9.10857817e-01 42 1.09621622e+00 1.10881534e+00 1.16778626e+00 | 1.09621622e+00 1.10881534e+00 1.16778626e+00 43 -1.21342937e+00 -1.11405453e+00 -1.14022904e+00 | -1.21342937e+00 -1.11405453e+00 -1.14022904e+00 44 -6.10514673e-01 7.67990503e-01 -3.61123580e-01 | -6.10514673e-01 7.67990503e-01 -3.61123580e-01 45 -1.62823136e-01 -7.14650197e-02 -1.08932095e-01 | -1.62823136e-01 -7.14650197e-02 -1.08932095e-01 46 8.28980701e-01 -1.95138564e+00 -6.19134511e-01 | 8.28980701e-01 -1.95138564e+00 -6.19134511e-01 47 -9.00088416e-02 -6.98006204e-02 -2.03199586e-01 | -9.00088416e-02 -6.98006204e-02 -2.03199586e-01 48 9.16644298e-02 8.20134262e-02 1.52536473e-02 | 9.16644298e-02 8.20134262e-02 1.52536473e-02 49 -1.46283628e-01 1.60617732e-01 1.69201273e-01 | -1.46283628e-01 1.60617732e-01 1.69201273e-01 50 3.50287871e-01 6.20177257e-02 -3.80319898e-01 | 3.50287871e-01 6.20177257e-02 -3.80319898e-01 51 3.33912860e-01 -4.93191139e-01 1.72373148e+00 | 3.33912860e-01 -4.93191139e-01 1.72373148e+00 52 3.39590041e-01 -9.32362977e-01 -1.24604135e+00 | 3.39590041e-01 -9.32362977e-01 -1.24604135e+00 53 5.79494713e-02 1.67488003e-02 -1.17807995e-01 | 5.79494713e-02 1.67488003e-02 -1.17807995e-01 54 2.34623557e-01 -1.79737022e-01 -3.10240475e-01 | 2.34623557e-01 -1.79737022e-01 -3.10240475e-01 55 -2.40523698e-04 -2.35022620e-02 -2.29470029e-02 | -2.40523698e-04 -2.35022620e-02 -2.29470029e-02 56 7.06480765e-02 8.10785552e-02 2.80694838e-01 | 7.06480765e-02 8.10785552e-02 2.80694838e-01 57 -2.26122452e-01 -2.53820224e-01 -1.76907864e-01 | -2.26122452e-01 -2.53820224e-01 -1.76907864e-01 58 -6.15338929e+00 -3.79669209e+00 -3.78329703e+00 | -6.15338929e+00 -3.79669209e+00 -3.78329703e+00 59 6.15842846e+00 3.58170908e+00 3.70038560e+00 | 6.15842846e+00 3.58170908e+00 3.70038560e+00 60 5.60372611e-02 4.81831795e-01 4.52229800e-02 | 5.60372611e-02 4.81831795e-01 4.52229800e-02 61 -8.73436881e-02 -5.55060528e-01 -1.89874226e-01 | -8.73436881e-02 -5.55060528e-01 -1.89874226e-01 62 3.21766765e-01 4.97807382e-01 -8.83892837e-01 | 3.21766765e-01 4.97807382e-01 -8.83892837e-01 63 -7.33473544e-01 -1.77224813e-01 -8.47271334e-01 | -7.33473544e-01 -1.77224813e-01 -8.47271334e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [1, 0, 35, 59, 37, 29, 42, 13, 18, 21, 44, 15, 19, 7, 17, 11, 40, 14, 8, 12, 53, 9, 26, 43, 46, 62, 22, 51, 34, 5, 60, 33, 48, 31, 28, 2, 54, 4, 63, 49, 16, 57, 6, 23, 10, 56, 24, 50, 32, 39, 47, 27, 61, 20, 36, 58, 45, 41, 55, 3, 30, 52, 25, 38] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 17067.323236901047 V(r_1,...,r_N) = 17067.323236901047 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.90042952e+00 -7.22822911e+00 -5.00921396e+00 | -7.90042952e+00 -7.22822911e+00 -5.00921396e+00 1 5.56325510e+02 -2.46468278e+02 -1.79174171e+02 | 5.56325510e+02 -2.46468278e+02 -1.79174171e+02 2 -5.08286644e+01 -8.01751507e+01 -2.40212993e+02 | -5.08286644e+01 -8.01751507e+01 -2.40212993e+02 3 2.18939262e+02 -4.51177894e+02 -5.62870270e+02 | 2.18939262e+02 -4.51177894e+02 -5.62870270e+02 4 2.57529849e+01 -1.02140498e+02 3.47782186e+01 | 2.57529849e+01 -1.02140498e+02 3.47782186e+01 5 -9.23590691e+02 2.75477500e+02 -6.80018447e+02 | -9.23590691e+02 2.75477500e+02 -6.80018447e+02 6 -6.06128256e+02 3.27791722e+02 1.01344638e+02 | -6.06128256e+02 3.27791722e+02 1.01344638e+02 7 -3.07941629e+00 2.07002037e+01 5.12678858e+01 | -3.07941629e+00 2.07002037e+01 5.12678858e+01 8 -2.83335659e+00 -5.33615626e+00 -3.44917248e+00 | -2.83335659e+00 -5.33615626e+00 -3.44917248e+00 9 2.16299612e+03 4.97279666e+02 -1.42354239e+03 | 2.16299612e+03 4.97279666e+02 -1.42354239e+03 10 2.60925481e+01 2.89109577e+00 -3.94689653e+01 | 2.60925481e+01 2.89109577e+00 -3.94689653e+01 11 1.98860072e+04 -1.02503088e+04 -1.84885497e+04 | 1.98860072e+04 -1.02503088e+04 -1.84885497e+04 12 1.79692356e+01 -3.87314631e+01 1.18478924e+01 | 1.79692356e+01 -3.87314631e+01 1.18478924e+01 13 1.12932134e+04 -2.14734229e+04 -2.89055349e+04 | 1.12932134e+04 -2.14734229e+04 -2.89055349e+04 14 -2.23254804e+03 -5.29812167e+02 1.39007652e+03 | -2.23254804e+03 -5.29812167e+02 1.39007652e+03 15 -2.42314398e+02 -2.97818369e+02 3.17698388e+02 | -2.42314398e+02 -2.97818369e+02 3.17698388e+02 16 1.99030241e+00 6.78172259e-01 2.34287514e+00 | 1.99030241e+00 6.78172259e-01 2.34287514e+00 17 1.82453512e+03 -6.89342966e+02 -9.00620283e+02 | 1.82453512e+03 -6.89342966e+02 -9.00620283e+02 18 3.85850199e+01 3.21704570e+00 -3.97225641e+02 | 3.85850199e+01 3.21704570e+00 -3.97225641e+02 19 7.88064935e+01 1.09745866e+02 7.50877018e+01 | 7.88064935e+01 1.09745866e+02 7.50877018e+01 20 -1.34564870e+02 5.44390275e+02 7.95858488e+02 | -1.34564870e+02 5.44390275e+02 7.95858488e+02 21 2.44768787e+03 -4.40020852e+03 -5.26271424e+03 | 2.44768787e+03 -4.40020852e+03 -5.26271424e+03 22 -1.97598304e+03 4.56887924e+02 1.16857848e+03 | -1.97598304e+03 4.56887924e+02 1.16857848e+03 23 4.09096448e+01 1.10385012e+02 6.04309792e+01 | 4.09096448e+01 1.10385012e+02 6.04309792e+01 24 -8.01958152e-01 1.31022286e+00 -8.78048821e-01 | -8.01958152e-01 1.31022286e+00 -8.78048821e-01 25 1.65111654e+04 -1.37307607e+04 -1.17445379e+04 | 1.65111654e+04 -1.37307607e+04 -1.17445379e+04 26 2.98013807e+02 2.76716106e+02 -5.06390813e+02 | 2.98013807e+02 2.76716106e+02 -5.06390813e+02 27 3.00444210e+01 3.30627068e+01 3.74330090e+01 | 3.00444210e+01 3.30627068e+01 3.74330090e+01 28 -1.96182057e+04 1.06144470e+04 1.82395162e+04 | -1.96182057e+04 1.06144470e+04 1.82395162e+04 29 -1.19804936e-01 -1.70715315e+00 -2.46755330e+00 | -1.19804936e-01 -1.70715315e+00 -2.46755330e+00 30 -1.68689612e+04 1.33898309e+04 1.21768225e+04 | -1.68689612e+04 1.33898309e+04 1.21768225e+04 31 -1.75130201e+03 1.04798113e+03 -2.33156515e+03 | -1.75130201e+03 1.04798113e+03 -2.33156515e+03 32 3.41015133e+00 3.06337602e+00 -2.95937958e-01 | 3.41015133e+00 3.06337602e+00 -2.95937958e-01 33 -3.96746597e+03 -1.96351620e+03 6.40264100e+03 | -3.96746597e+03 -1.96351620e+03 6.40264100e+03 34 4.23669720e+03 1.71528887e+03 -6.48627614e+03 | 4.23669720e+03 1.71528887e+03 -6.48627614e+03 35 2.74130775e+01 2.94626147e+01 2.91202267e+01 | 2.74130775e+01 2.94626147e+01 2.91202267e+01 36 -9.13770914e+00 -1.10179845e+01 -9.87585335e+00 | -9.13770914e+00 -1.10179845e+01 -9.87585335e+00 37 -2.84032697e+00 6.30157413e+00 1.80513861e+01 | -2.84032697e+00 6.30157413e+00 1.80513861e+01 38 -2.93882044e+02 2.13253733e+02 6.13037941e+01 | -2.93882044e+02 2.13253733e+02 6.13037941e+01 39 -2.29945952e+01 -4.65396513e+01 1.30772184e+01 | -2.29945952e+01 -4.65396513e+01 1.30772184e+01 40 9.24925302e+02 -2.72612712e+02 6.79643656e+02 | 9.24925302e+02 -2.72612712e+02 6.79643656e+02 41 2.90313546e+03 -3.71478446e+03 -4.38533727e+03 | 2.90313546e+03 -3.71478446e+03 -4.38533727e+03 42 -1.12933790e+04 2.14792350e+04 2.89071904e+04 | -1.12933790e+04 2.14792350e+04 2.89071904e+04 43 3.70217549e+00 -1.07325401e+01 -2.13312289e+01 | 3.70217549e+00 -1.07325401e+01 -2.13312289e+01 44 5.56183098e+02 -8.68811869e+02 1.43680157e+02 | 5.56183098e+02 -8.68811869e+02 1.43680157e+02 45 6.20537122e+00 3.09433501e+00 6.00472864e+00 | 6.20537122e+00 3.09433501e+00 6.00472864e+00 46 -3.48847641e+03 4.54122392e+03 4.16868528e+03 | -3.48847641e+03 4.54122392e+03 4.16868528e+03 47 -9.72699944e+02 -1.27696712e+03 7.29038798e+02 | -9.72699944e+02 -1.27696712e+03 7.29038798e+02 48 -5.47414740e+01 -3.73564619e+01 -3.58286637e+01 | -5.47414740e+01 -3.73564619e+01 -3.58286637e+01 49 -7.53764019e+01 -9.94276413e+01 1.07983546e+02 | -7.53764019e+01 -9.94276413e+01 1.07983546e+02 50 -2.40499250e+03 4.03813320e+03 4.94413227e+03 | -2.40499250e+03 4.03813320e+03 4.94413227e+03 51 9.18129344e+01 4.95102059e+02 2.32780591e+02 | 9.18129344e+01 4.95102059e+02 2.32780591e+02 52 -8.62461346e+02 -6.04659128e+02 -6.50560817e+02 | -8.62461346e+02 -6.04659128e+02 -6.50560817e+02 53 8.39180881e+02 6.17337739e+02 6.88146885e+02 | 8.39180881e+02 6.17337739e+02 6.88146885e+02 54 -7.26725509e+01 -9.03165350e+01 -8.13000811e+01 | -7.26725509e+01 -9.03165350e+01 -8.13000811e+01 55 7.24640364e+01 9.31385603e+01 8.47162077e+01 | 7.24640364e+01 9.31385603e+01 8.47162077e+01 56 -2.06172563e+00 5.28165664e+00 1.14085492e+00 | -2.06172563e+00 5.28165664e+00 1.14085492e+00 57 1.29550525e+01 1.25786839e+01 -4.13734498e+01 | 1.29550525e+01 1.25786839e+01 -4.13734498e+01 58 1.77151499e+03 -1.01126751e+03 2.36622497e+03 | 1.77151499e+03 -1.01126751e+03 2.36622497e+03 59 -1.83534376e+00 -1.98129732e+00 -1.08731032e+00 | -1.83534376e+00 -1.98129732e+00 -1.08731032e+00 60 -1.32410077e+04 -5.91950882e+03 -1.43649127e+02 | -1.32410077e+04 -5.91950882e+03 -1.43649127e+02 61 1.42557002e+04 7.22418366e+03 -4.73096447e+02 | 1.42557002e+04 7.22418366e+03 -4.73096447e+02 62 -4.30455971e+01 -9.16895262e+01 -1.84633969e+02 | -4.30455971e+01 -9.16895262e+01 -1.84633969e+02 63 6.38981586e+01 1.36357084e+02 1.42230336e+02 | 6.38981586e+01 1.36357084e+02 1.42230336e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fl (Configuration in file "config-Fl.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [38, 20, 39, 61, 29, 56, 37, 16, 30, 25, 12, 57, 10, 45, 60, 23, 7, 40, 26, 41, 1, 36, 43, 15, 63, 9, 18, 44, 33, 4, 8, 53, 54, 28, 48, 50, 21, 6, 0, 2, 17, 19, 62, 22, 27, 13, 55, 49, 34, 47, 35, 52, 51, 31, 32, 46, 5, 11, 59, 58, 14, 3, 42, 24] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 84572.26524551243 V(r_1,...,r_N) = 84572.26524551242 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.46849453e+02 -1.93566032e+02 -1.36346390e+02 | -2.46849453e+02 -1.93566032e+02 -1.36346390e+02 1 8.80066352e+02 -4.82057585e+02 -3.45188557e+02 | 8.80066352e+02 -4.82057585e+02 -3.45188557e+02 2 1.12033839e+02 2.38590152e+02 -2.56935381e+02 | 1.12033839e+02 2.38590152e+02 -2.56935381e+02 3 -5.33955326e+02 -3.69725438e+02 9.11863441e+02 | -5.33955326e+02 -3.69725438e+02 9.11863441e+02 4 1.43544109e+01 -2.19204837e+01 1.78331323e+01 | 1.43544109e+01 -2.19204837e+01 1.78331323e+01 5 -3.89784390e+03 1.42510572e+04 -6.58757689e+03 | -3.89784390e+03 1.42510572e+04 -6.58757689e+03 6 -8.70350617e+02 3.66237253e+02 6.50143559e+02 | -8.70350617e+02 3.66237253e+02 6.50143559e+02 7 -1.68518986e+05 1.08564461e+05 -1.22279297e+05 | -1.68518986e+05 1.08564461e+05 -1.22279297e+05 8 -1.47536900e+04 -8.55523705e+03 -5.39174534e+03 | -1.47536900e+04 -8.55523705e+03 -5.39174534e+03 9 1.47434281e+04 8.54922008e+03 5.38946072e+03 | 1.47434281e+04 8.54922008e+03 5.38946072e+03 10 -5.30849570e+01 -7.20141961e+01 -5.86867017e+01 | -5.30849570e+01 -7.20141961e+01 -5.86867017e+01 11 6.87767204e+01 6.05462446e+01 1.94131961e+01 | 6.87767204e+01 6.05462446e+01 1.94131961e+01 12 -1.82833710e+00 -5.28613294e+00 -2.37893476e+00 | -1.82833710e+00 -5.28613294e+00 -2.37893476e+00 13 2.33102635e+01 -1.48420440e+01 -4.87573148e+00 | 2.33102635e+01 -1.48420440e+01 -4.87573148e+00 14 2.11540811e+02 3.06483968e+02 -3.07524334e+02 | 2.11540811e+02 3.06483968e+02 -3.07524334e+02 15 -3.86591896e+01 -1.49562565e+01 7.00258248e+00 | -3.86591896e+01 -1.49562565e+01 7.00258248e+00 16 2.09068354e+01 -2.38999959e+02 -1.48915609e+02 | 2.09068354e+01 -2.38999959e+02 -1.48915609e+02 17 7.00662614e+03 -1.00070817e+04 -9.82615180e+03 | 7.00662614e+03 -1.00070817e+04 -9.82615180e+03 18 -2.32157119e+05 -2.85879023e+05 -2.35164293e+05 | -2.32157119e+05 -2.85879023e+05 -2.35164293e+05 19 2.32157916e+05 2.85876133e+05 2.35166780e+05 | 2.32157916e+05 2.85876133e+05 2.35166780e+05 20 -4.67082696e+03 -2.85188084e+03 -1.67689212e+03 | -4.67082696e+03 -2.85188084e+03 -1.67689212e+03 21 4.67065778e+03 2.85132953e+03 1.67215454e+03 | 4.67065778e+03 2.85132953e+03 1.67215454e+03 22 -7.21174331e+03 1.00808510e+04 9.74609045e+03 | -7.21174331e+03 1.00808510e+04 9.74609045e+03 23 1.08578927e+02 2.05344466e+02 1.92835579e+02 | 1.08578927e+02 2.05344466e+02 1.92835579e+02 24 6.54345784e+02 4.61840491e+02 -8.52737828e+02 | 6.54345784e+02 4.61840491e+02 -8.52737828e+02 25 -3.28314430e+03 -9.67295593e+01 1.83381944e+03 | -3.28314430e+03 -9.67295593e+01 1.83381944e+03 26 2.96615844e+03 -3.04941442e+02 -2.21168629e+03 | 2.96615844e+03 -3.04941442e+02 -2.21168629e+03 27 3.42010106e+02 3.65845592e+02 3.18983011e+02 | 3.42010106e+02 3.65845592e+02 3.18983011e+02 28 -7.25468930e+03 -4.15484458e+03 -2.62644922e+04 | -7.25468930e+03 -4.15484458e+03 -2.62644922e+04 29 7.30059838e+03 4.17758409e+03 2.62826025e+04 | 7.30059838e+03 4.17758409e+03 2.62826025e+04 30 -5.77645707e+01 1.42604337e+01 7.10164512e+00 | -5.77645707e+01 1.42604337e+01 7.10164512e+00 31 -3.13907988e+03 3.60245913e+03 -2.09193778e+03 | -3.13907988e+03 3.60245913e+03 -2.09193778e+03 32 -8.00239419e+01 -1.01704960e+02 -1.97473598e+02 | -8.00239419e+01 -1.01704960e+02 -1.97473598e+02 33 8.16485734e+02 -4.00177922e+03 -2.18688244e+03 | 8.16485734e+02 -4.00177922e+03 -2.18688244e+03 34 1.68536688e+05 -1.08604269e+05 1.22268203e+05 | 1.68536688e+05 -1.08604269e+05 1.22268203e+05 35 -1.81707874e+03 -1.57795156e+03 2.06776549e+03 | -1.81707874e+03 -1.57795156e+03 2.06776549e+03 36 -1.22096798e+04 -5.85883926e+03 -1.03996167e+04 | -1.22096798e+04 -5.85883926e+03 -1.03996167e+04 37 1.22855164e+04 5.82582817e+03 1.04755475e+04 | 1.22855164e+04 5.82582817e+03 1.04755475e+04 38 -1.34801611e+03 3.66724626e+03 1.28040155e+03 | -1.34801611e+03 3.66724626e+03 1.28040155e+03 39 5.41024013e+02 4.74558714e+02 1.02202405e+03 | 5.41024013e+02 4.74558714e+02 1.02202405e+03 40 3.68305121e+03 -1.45653556e+04 6.91044487e+03 | 3.68305121e+03 -1.45653556e+04 6.91044487e+03 41 -2.23760786e+02 5.75513801e+02 -1.66377984e+03 | -2.23760786e+02 5.75513801e+02 -1.66377984e+03 42 -1.72256165e+02 -8.32279570e+02 -1.02657000e+03 | -1.72256165e+02 -8.32279570e+02 -1.02657000e+03 43 9.25551587e+02 -5.78797525e+03 -5.50749471e+03 | 9.25551587e+02 -5.78797525e+03 -5.50749471e+03 44 -1.80636514e+03 -1.01268491e+03 9.83174610e+02 | -1.80636514e+03 -1.01268491e+03 9.83174610e+02 45 2.03905701e+03 4.14712436e+02 6.76586759e+02 | 2.03905701e+03 4.14712436e+02 6.76586759e+02 46 -3.84730782e+01 -4.84115081e+01 -1.12438284e+00 | -3.84730782e+01 -4.84115081e+01 -1.12438284e+00 47 -4.88467367e+02 -1.40629548e+02 2.77333550e+02 | -4.88467367e+02 -1.40629548e+02 2.77333550e+02 48 -1.25084503e+02 -3.85617304e+01 -5.92690804e+01 | -1.25084503e+02 -3.85617304e+01 -5.92690804e+01 49 -1.50595449e+01 1.60910661e+02 -2.15853730e+02 | -1.50595449e+01 1.60910661e+02 -2.15853730e+02 50 5.84123927e+00 -1.65893748e+02 -2.94547901e+02 | 5.84123927e+00 -1.65893748e+02 -2.94547901e+02 51 -1.53429140e+02 2.13248061e+02 2.65426355e+02 | -1.53429140e+02 2.13248061e+02 2.65426355e+02 52 -2.91444495e+03 -2.30562082e+03 -2.97520368e+02 | -2.91444495e+03 -2.30562082e+03 -2.97520368e+02 53 3.00373588e+03 2.18122572e+03 5.97639942e+02 | 3.00373588e+03 2.18122572e+03 5.97639942e+02 54 -3.20897204e+02 -5.41025630e+02 -2.49200950e+02 | -3.20897204e+02 -5.41025630e+02 -2.49200950e+02 55 2.93696052e+02 5.67050709e+02 2.81031306e+02 | 2.93696052e+02 5.67050709e+02 2.81031306e+02 56 1.69214271e+03 1.50269259e+03 -2.12449748e+03 | 1.69214271e+03 1.50269259e+03 -2.12449748e+03 57 -9.19693050e+02 7.04933720e+02 -1.08645417e+03 | -9.19693050e+02 7.04933720e+02 -1.08645417e+03 58 -2.93893716e+03 -6.32653659e+03 -1.62053797e+03 | -2.93893716e+03 -6.32653659e+03 -1.62053797e+03 59 6.10332708e+03 2.76779103e+03 3.77321994e+03 | 6.10332708e+03 2.76779103e+03 3.77321994e+03 60 8.04433548e+02 6.18888477e+03 7.39565343e+03 | 8.04433548e+02 6.18888477e+03 7.39565343e+03 61 -9.36911680e-01 1.54983154e+00 -8.40303225e-01 | -9.36911680e-01 1.54983154e+00 -8.40303225e-01 62 2.39531085e+02 -5.71978012e+01 2.79015851e+01 | 2.39531085e+02 -5.71978012e+01 2.79015851e+01 63 1.08283174e+01 1.14326071e+01 2.08884187e+01 | 1.08283174e+01 1.14326071e+01 2.08884187e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fm (Configuration in file "config-Fm.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [49, 34, 4, 41, 2, 60, 40, 54, 38, 51, 59, 35, 17, 50, 53, 32, 47, 12, 37, 20, 19, 25, 44, 46, 27, 21, 48, 24, 33, 55, 36, 42, 15, 28, 1, 11, 30, 18, 8, 63, 6, 3, 31, 62, 22, 58, 23, 16, 26, 0, 13, 9, 61, 14, 7, 29, 57, 56, 45, 10, 5, 52, 43, 39] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 637911.0950448342 V(r_1,...,r_N) = 637911.0950448354 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.65900260e+01 -1.21667646e+01 -1.79060021e+01 | -2.65900260e+01 -1.21667646e+01 -1.79060021e+01 1 -3.96937641e+05 1.01953250e+06 -4.95299650e+05 | -3.96937641e+05 1.01953250e+06 -4.95299650e+05 2 5.76671934e+01 4.34782413e+02 -1.54955804e+03 | 5.76671934e+01 4.34782413e+02 -1.54955804e+03 3 6.45560002e+02 -5.77005540e+03 -7.40404556e+03 | 6.45560002e+02 -5.77005540e+03 -7.40404556e+03 4 3.96620924e+05 -1.02030553e+06 4.96494252e+05 | 3.96620924e+05 -1.02030553e+06 4.96494252e+05 5 -2.83620024e+03 -2.05215491e+03 3.44884737e+03 | -2.83620024e+03 -2.05215491e+03 3.44884737e+03 6 -2.00507373e+02 -1.22457393e+02 -1.13550503e+02 | -2.00507373e+02 -1.22457393e+02 -1.13550503e+02 7 -1.92054927e+03 -1.76456825e+03 2.84711910e+02 | -1.92054927e+03 -1.76456825e+03 2.84711910e+02 8 -3.71924664e+03 -5.82487912e+03 -2.03974976e+03 | -3.71924664e+03 -5.82487912e+03 -2.03974976e+03 9 -8.77666726e+04 -1.05033210e+05 1.15535388e+05 | -8.77666726e+04 -1.05033210e+05 1.15535388e+05 10 8.38682462e+04 1.05026235e+05 -1.21112744e+05 | 8.38682462e+04 1.05026235e+05 -1.21112744e+05 11 9.37701020e+03 5.12382728e+03 5.92669781e+03 | 9.37701020e+03 5.12382728e+03 5.92669781e+03 12 1.36733612e+02 -2.77555547e+02 3.99420154e+02 | 1.36733612e+02 -2.77555547e+02 3.99420154e+02 13 5.33853204e+02 -3.06836560e+02 -1.88408584e+02 | 5.33853204e+02 -3.06836560e+02 -1.88408584e+02 14 1.14379200e+03 3.65976256e+03 -3.10523801e+03 | 1.14379200e+03 3.65976256e+03 -3.10523801e+03 15 9.86217600e+03 -5.76488470e+03 -1.17071530e+04 | 9.86217600e+03 -5.76488470e+03 -1.17071530e+04 16 -2.36901481e+04 -1.34461051e+04 -3.92199039e+04 | -2.36901481e+04 -1.34461051e+04 -3.92199039e+04 17 3.50448105e+04 3.99003065e+03 2.09780870e+04 | 3.50448105e+04 3.99003065e+03 2.09780870e+04 18 -1.07669263e+03 -1.16778436e+03 -1.54094642e+03 | -1.07669263e+03 -1.16778436e+03 -1.54094642e+03 19 1.09403161e+03 1.24542596e+03 1.48468203e+03 | 1.09403161e+03 1.24542596e+03 1.48468203e+03 20 1.32125668e+03 2.19234263e+03 6.81257343e+03 | 1.32125668e+03 2.19234263e+03 6.81257343e+03 21 -8.91237562e+03 2.06610541e+03 3.48031548e+03 | -8.91237562e+03 2.06610541e+03 3.48031548e+03 22 -1.14464279e+04 9.34801138e+03 1.82353484e+04 | -1.14464279e+04 9.34801138e+03 1.82353484e+04 23 3.64561460e+01 8.74141292e+01 2.72413684e+01 | 3.64561460e+01 8.74141292e+01 2.72413684e+01 24 -2.41642874e+05 -5.52871425e+05 -5.79683416e+05 | -2.41642874e+05 -5.52871425e+05 -5.79683416e+05 25 2.46807002e+05 5.48223639e+05 5.69530040e+05 | 2.46807002e+05 5.48223639e+05 5.69530040e+05 26 3.64973791e+02 9.27953791e+01 -2.10286510e+02 | 3.64973791e+02 9.27953791e+01 -2.10286510e+02 27 1.17412420e+01 2.77478688e+01 8.82184556e+00 | 1.17412420e+01 2.77478688e+01 8.82184556e+00 28 1.53858815e+02 -4.44666910e+02 9.41790607e+01 | 1.53858815e+02 -4.44666910e+02 9.41790607e+01 29 4.44444291e+03 -2.37059603e+03 -3.37212466e+03 | 4.44444291e+03 -2.37059603e+03 -3.37212466e+03 30 3.80245527e+03 7.99672157e+03 5.81039566e+03 | 3.80245527e+03 7.99672157e+03 5.81039566e+03 31 7.74371659e+01 2.89826784e+02 -1.42001284e+02 | 7.74371659e+01 2.89826784e+02 -1.42001284e+02 32 -6.69915889e+00 -7.27753765e+00 -8.39600549e+00 | -6.69915889e+00 -7.27753765e+00 -8.39600549e+00 33 8.61981288e+05 -7.08847250e+05 -6.89253257e+05 | 8.61981288e+05 -7.08847250e+05 -6.89253257e+05 34 3.66246140e+03 -4.22467455e+02 -3.22632857e+03 | 3.66246140e+03 -4.22467455e+02 -3.22632857e+03 35 1.32537398e+02 -3.76527352e+02 3.62675156e+00 | 1.32537398e+02 -3.76527352e+02 3.62675156e+00 36 -4.93026591e+04 -1.48532737e+04 6.14701497e+03 | -4.93026591e+04 -1.48532737e+04 6.14701497e+03 37 4.04953306e+04 5.26370275e+03 -7.57279913e+02 | 4.04953306e+04 5.26370275e+03 -7.57279913e+02 38 -8.65699444e+05 7.09246201e+05 6.92468323e+05 | -8.65699444e+05 7.09246201e+05 6.92468323e+05 39 1.45664524e+01 7.46519732e+00 4.24290474e+01 | 1.45664524e+01 7.46519732e+00 4.24290474e+01 40 4.94482804e+02 -9.65404374e+02 9.76603341e+02 | 4.94482804e+02 -9.65404374e+02 9.76603341e+02 41 3.12635054e+05 -4.45629032e+05 -1.63469428e+06 | 3.12635054e+05 -4.45629032e+05 -1.63469428e+06 42 5.28279170e+03 -4.78776396e+03 -9.94004686e+01 | 5.28279170e+03 -4.78776396e+03 -9.94004686e+01 43 1.21927520e+03 -6.04479790e+02 -7.76461583e+01 | 1.21927520e+03 -6.04479790e+02 -7.76461583e+01 44 -2.45334840e+02 -5.72162894e+02 -4.21356939e+02 | -2.45334840e+02 -5.72162894e+02 -4.21356939e+02 45 4.05243863e+02 4.02295096e+02 4.75620801e+02 | 4.05243863e+02 4.02295096e+02 4.75620801e+02 46 -3.06661730e+05 4.54052731e+05 1.63340230e+06 | -3.06661730e+05 4.54052731e+05 1.63340230e+06 47 -2.79959999e+01 -6.60105379e+01 2.42501152e+02 | -2.79959999e+01 -6.60105379e+01 2.42501152e+02 48 -1.39521541e+03 7.16194743e+02 1.12578097e+03 | -1.39521541e+03 7.16194743e+02 1.12578097e+03 49 2.73281949e+04 8.67392754e+03 -6.78337506e+03 | 2.73281949e+04 8.67392754e+03 -6.78337506e+03 50 5.81029499e+02 5.09247103e+02 -1.14603465e+03 | 5.81029499e+02 5.09247103e+02 -1.14603465e+03 51 -1.59758346e+03 5.81843764e+03 -5.46005807e+03 | -1.59758346e+03 5.81843764e+03 -5.46005807e+03 52 1.65776707e+03 -4.65636268e+03 2.84677298e+02 | 1.65776707e+03 -4.65636268e+03 2.84677298e+02 53 2.00521901e+02 8.20889059e+01 4.81650052e+02 | 2.00521901e+02 8.20889059e+01 4.81650052e+02 54 -3.04719043e+04 -4.57097090e+03 7.02077412e+03 | -3.04719043e+04 -4.57097090e+03 7.02077412e+03 55 3.29838067e+00 5.47621740e+01 5.36274571e+01 | 3.29838067e+00 5.47621740e+01 5.36274571e+01 56 -1.61072912e+04 -7.62616540e+02 3.85574045e+02 | -1.61072912e+04 -7.62616540e+02 3.85574045e+02 57 2.80338756e+03 1.28043545e+04 7.46320612e+03 | 2.80338756e+03 1.28043545e+04 7.46320612e+03 58 -3.51440891e+03 2.44687510e+03 3.80067785e+03 | -3.51440891e+03 2.44687510e+03 3.80067785e+03 59 4.45798019e+01 1.13267968e+02 5.53453355e+01 | 4.45798019e+01 1.13267968e+02 5.53453355e+01 60 -1.12785622e+03 6.46947165e+02 -9.64642867e+01 | -1.12785622e+03 6.46947165e+02 -9.64642867e+01 61 3.31107962e-01 -1.07483301e+00 -9.51391878e-01 | 3.31107962e-01 -1.07483301e+00 -9.51391878e-01 62 -4.96681799e+05 -2.17064591e+05 -1.41465411e+05 | -4.96681799e+05 -2.17064591e+05 -1.41465411e+05 63 4.98669276e+05 2.11546472e+05 1.47216185e+05 | 4.98669276e+05 2.11546472e+05 1.47216185e+05 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fr (Configuration in file "config-Fr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [11, 47, 53, 42, 38, 12, 39, 41, 48, 59, 24, 0, 5, 30, 57, 55, 37, 54, 28, 52, 29, 61, 27, 32, 10, 50, 31, 22, 18, 20, 13, 26, 23, 40, 60, 63, 58, 16, 4, 6, 33, 7, 3, 51, 46, 49, 44, 1, 8, 45, 25, 43, 19, 2, 17, 15, 62, 14, 36, 9, 34, 21, 56, 35] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 58418301.52904945 V(r_1,...,r_N) = 58418301.52904959 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.79673164e+08 -4.26082774e+07 -1.86788458e+08 | -1.79673164e+08 -4.26082774e+07 -1.86788458e+08 1 1.79303741e+08 4.26124268e+07 1.86503341e+08 | 1.79303741e+08 4.26124268e+07 1.86503341e+08 2 -5.49889462e+04 -6.83887521e+05 -7.03482880e+05 | -5.49889462e+04 -6.83887521e+05 -7.03482880e+05 3 5.62974390e+06 -1.62573914e+07 -8.40012642e+06 | 5.62974390e+06 -1.62573914e+07 -8.40012642e+06 4 3.68879014e+05 -8.27917875e+03 2.82469993e+05 | 3.68879014e+05 -8.27917875e+03 2.82469993e+05 5 -7.80564590e+04 -3.75492502e+04 1.85125136e+05 | -7.80564590e+04 -3.75492502e+04 1.85125136e+05 6 -2.33468731e+03 2.15996589e+03 6.42226434e+02 | -2.33468731e+03 2.15996589e+03 6.42226434e+02 7 3.22588498e+06 -2.79230860e+06 -2.94739052e+05 | 3.22588498e+06 -2.79230860e+06 -2.94739052e+05 8 -1.96046760e+05 -2.04983897e+05 -1.28770896e+05 | -1.96046760e+05 -2.04983897e+05 -1.28770896e+05 9 -1.80963218e+07 -2.43441631e+06 8.44355583e+06 | -1.80963218e+07 -2.43441631e+06 8.44355583e+06 10 1.77728589e+07 2.18364534e+06 -8.57150898e+06 | 1.77728589e+07 2.18364534e+06 -8.57150898e+06 11 5.26318458e+05 4.50793056e+05 2.49364743e+05 | 5.26318458e+05 4.50793056e+05 2.49364743e+05 12 -1.42821796e+03 -4.90884749e+03 -2.77471048e+03 | -1.42821796e+03 -4.90884749e+03 -2.77471048e+03 13 7.51314340e+07 -8.20708340e+07 1.47753218e+07 | 7.51314340e+07 -8.20708340e+07 1.47753218e+07 14 1.41630857e+05 1.42476425e+05 -2.62631733e+05 | 1.41630857e+05 1.42476425e+05 -2.62631733e+05 15 -6.63091171e+05 -5.55415320e+06 6.34003816e+06 | -6.63091171e+05 -5.55415320e+06 6.34003816e+06 16 1.78302760e+05 -5.97344239e+05 -4.70406513e+05 | 1.78302760e+05 -5.97344239e+05 -4.70406513e+05 17 -1.56285112e+05 3.14882167e+05 2.31428589e+05 | -1.56285112e+05 3.14882167e+05 2.31428589e+05 18 -9.32926028e+02 -1.89083025e+03 -5.26519133e+03 | -9.32926028e+02 -1.89083025e+03 -5.26519133e+03 19 -6.86534095e+03 1.77603216e+04 -9.08875709e+03 | -6.86534095e+03 1.77603216e+04 -9.08875709e+03 20 -5.67303626e+06 1.68753472e+07 8.99098985e+06 | -5.67303626e+06 1.68753472e+07 8.99098985e+06 21 -3.58964761e+03 6.06505986e+04 1.23987922e+05 | -3.58964761e+03 6.06505986e+04 1.23987922e+05 22 -4.88924616e+04 2.51764617e+05 2.16070541e+05 | -4.88924616e+04 2.51764617e+05 2.16070541e+05 23 5.43288208e+03 4.01684533e+04 5.54368697e+03 | 5.43288208e+03 4.01684533e+04 5.54368697e+03 24 -1.38644907e+03 -3.84743434e+03 -1.33356424e+04 | -1.38644907e+03 -3.84743434e+03 -1.33356424e+04 25 -2.51811469e+07 3.68999820e+07 -1.77566828e+07 | -2.51811469e+07 3.68999820e+07 -1.77566828e+07 26 -2.57079966e+05 -3.42388092e+04 -3.08791589e+05 | -2.57079966e+05 -3.42388092e+04 -3.08791589e+05 27 2.62636276e+05 4.15624639e+04 3.02435236e+05 | 2.62636276e+05 4.15624639e+04 3.02435236e+05 28 2.59154939e+07 -3.14108088e+07 1.13304403e+07 | 2.59154939e+07 -3.14108088e+07 1.13304403e+07 29 2.90528007e+04 8.93610603e+03 9.93641960e+03 | 2.90528007e+04 8.93610603e+03 9.93641960e+03 30 -3.23216676e+05 -8.33801379e+04 -4.37817525e+05 | -3.23216676e+05 -8.33801379e+04 -4.37817525e+05 31 1.29736851e+05 4.68270935e+05 2.79315556e+05 | 1.29736851e+05 4.68270935e+05 2.79315556e+05 32 -8.21360034e+03 -1.09958786e+04 -8.17780165e+03 | -8.21360034e+03 -1.09958786e+04 -8.17780165e+03 33 2.62189279e+07 -2.25251088e+07 -5.13914713e+07 | 2.62189279e+07 -2.25251088e+07 -5.13914713e+07 34 6.00349219e+05 2.19356880e+05 -4.81952352e+05 | 6.00349219e+05 2.19356880e+05 -4.81952352e+05 35 1.86044622e+04 4.49415057e+04 1.48545084e+04 | 1.86044622e+04 4.49415057e+04 1.48545084e+04 36 -5.20236112e+04 -1.75496186e+05 -1.11003854e+05 | -5.20236112e+04 -1.75496186e+05 -1.11003854e+05 37 -1.45233934e+04 1.22986237e+05 1.74708570e+05 | -1.45233934e+04 1.22986237e+05 1.74708570e+05 38 -2.69539707e+07 2.22348560e+07 5.19300524e+07 | -2.69539707e+07 2.22348560e+07 5.19300524e+07 39 -2.20649840e+04 1.93602765e+04 4.45614675e+04 | -2.20649840e+04 1.93602765e+04 4.45614675e+04 40 2.14083371e+04 -1.64317707e+05 2.80907067e+04 | 2.14083371e+04 -1.64317707e+05 2.80907067e+04 41 1.96399566e+04 -3.24360382e+03 3.05427609e+03 | 1.96399566e+04 -3.24360382e+03 3.05427609e+03 42 -7.51012216e+07 8.20010143e+07 -1.47547447e+07 | -7.51012216e+07 8.20010143e+07 -1.47547447e+07 43 4.66520287e+04 -3.78528421e+04 -2.08430530e+04 | 4.66520287e+04 -3.78528421e+04 -2.08430530e+04 44 -2.95256173e+04 -4.93055388e+04 -3.80708588e+04 | -2.95256173e+04 -4.93055388e+04 -3.80708588e+04 45 3.09836491e+04 4.81059698e+04 3.95793364e+04 | 3.09836491e+04 4.81059698e+04 3.95793364e+04 46 8.52917431e+03 -5.23070373e+04 -1.30151722e+05 | 8.52917431e+03 -5.23070373e+04 -1.30151722e+05 47 7.96686119e+04 7.13505805e+04 7.72920178e+04 | 7.96686119e+04 7.13505805e+04 7.72920178e+04 48 -3.26626171e+06 2.80644209e+06 2.61134721e+05 | -3.26626171e+06 2.80644209e+06 2.61134721e+05 49 7.32227460e+03 1.36274642e+03 1.01998719e+04 | 7.32227460e+03 1.36274642e+03 1.01998719e+04 50 -5.60684018e+04 -5.98020262e+04 1.45585870e+03 | -5.60684018e+04 -5.98020262e+04 1.45585870e+03 51 5.21860689e+04 6.75071420e+04 -5.38861860e+03 | 5.21860689e+04 6.75071420e+04 -5.38861860e+03 52 1.87016733e+04 4.24215357e+04 1.43588415e+03 | 1.87016733e+04 4.24215357e+04 1.43588415e+03 53 -2.84772091e+04 -1.61098823e+04 1.14975800e+04 | -2.84772091e+04 -1.61098823e+04 1.14975800e+04 54 -6.57840041e+03 6.46064499e+03 1.25735503e+03 | -6.57840041e+03 6.46064499e+03 1.25735503e+03 55 1.59835590e+02 8.61070499e+02 6.59127642e+02 | 1.59835590e+02 8.61070499e+02 6.59127642e+02 56 3.37480866e+04 -3.96583496e+04 -3.46764028e+03 | 3.37480866e+04 -3.96583496e+04 -3.46764028e+03 57 -4.91745196e+06 3.02839293e+06 -2.46677708e+06 | -4.91745196e+06 3.02839293e+06 -2.46677708e+06 58 1.79712194e+05 -1.71521068e+05 6.78682874e+04 | 1.79712194e+05 -1.71521068e+05 6.78682874e+04 59 1.38143489e+03 1.40281047e+03 8.36564814e+02 | 1.38143489e+03 1.40281047e+03 8.36564814e+02 60 4.86407423e+06 -3.01232567e+06 2.59803044e+06 | 4.86407423e+06 -3.01232567e+06 2.59803044e+06 61 9.90026959e+03 6.82967045e+03 1.04146915e+04 | 9.90026959e+03 6.82967045e+03 1.04146915e+04 62 -3.06971606e+06 1.88370632e+06 -5.98468003e+06 | -3.06971606e+06 1.88370632e+06 -5.98468003e+06 63 3.11086468e+06 -1.87164072e+06 6.00361959e+06 | 3.11086468e+06 -1.87164072e+06 6.00361959e+06 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ga (Configuration in file "config-Ga.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [62, 19, 39, 26, 63, 8, 11, 60, 5, 57, 42, 6, 49, 54, 59, 55, 53, 48, 28, 1, 46, 41, 56, 31, 61, 33, 3, 35, 18, 47, 37, 23, 36, 25, 52, 27, 32, 30, 44, 2, 43, 21, 10, 40, 38, 50, 20, 29, 17, 12, 45, 58, 34, 16, 13, 15, 22, 9, 51, 14, 7, 24, 0, 4] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 10371.657702910466 V(r_1,...,r_N) = 10371.657702910494 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.13042980e+01 -7.23887360e+01 -9.10992810e+01 | -7.13042980e+01 -7.23887360e+01 -9.10992810e+01 1 1.33782156e+02 6.11272721e+02 -1.22455742e+03 | 1.33782156e+02 6.11272721e+02 -1.22455742e+03 2 -3.18761841e-01 -1.51255666e-01 2.49912573e+00 | -3.18761841e-01 -1.51255666e-01 2.49912573e+00 3 -5.79048495e+02 -9.48645368e+02 2.47284887e+02 | -5.79048495e+02 -9.48645368e+02 2.47284887e+02 4 1.42086056e+03 -1.56621665e+03 4.52910907e+02 | 1.42086056e+03 -1.56621665e+03 4.52910907e+02 5 5.36513239e+02 -4.18535906e+02 -4.39905629e+02 | 5.36513239e+02 -4.18535906e+02 -4.39905629e+02 6 -1.47936276e+03 1.03051876e+03 8.66119703e+02 | -1.47936276e+03 1.03051876e+03 8.66119703e+02 7 1.67250078e+01 -5.57173397e+01 -2.67867174e+01 | 1.67250078e+01 -5.57173397e+01 -2.67867174e+01 8 -6.23237691e-01 -2.66448299e+00 -1.73109554e+00 | -6.23237691e-01 -2.66448299e+00 -1.73109554e+00 9 1.03616853e+03 -9.61894218e+02 -7.33488265e+02 | 1.03616853e+03 -9.61894218e+02 -7.33488265e+02 10 -1.84880084e+03 -2.96671889e+03 -1.14762407e+03 | -1.84880084e+03 -2.96671889e+03 -1.14762407e+03 11 1.86600877e+03 2.97409038e+03 1.13641727e+03 | 1.86600877e+03 2.97409038e+03 1.13641727e+03 12 1.98907212e+00 -1.64241335e+01 -6.37028611e+00 | 1.98907212e+00 -1.64241335e+01 -6.37028611e+00 13 1.06815097e+01 2.67995771e+00 8.10079426e-01 | 1.06815097e+01 2.67995771e+00 8.10079426e-01 14 -1.05833454e+03 9.65649700e+02 7.41731054e+02 | -1.05833454e+03 9.65649700e+02 7.41731054e+02 15 -8.20344150e+03 -2.92570270e+03 -1.25273839e+03 | -8.20344150e+03 -2.92570270e+03 -1.25273839e+03 16 1.59973095e+00 1.20023316e+00 1.74721034e+00 | 1.59973095e+00 1.20023316e+00 1.74721034e+00 17 6.12797647e+03 -5.51950567e+03 -4.83617593e+03 | 6.12797647e+03 -5.51950567e+03 -4.83617593e+03 18 7.29333565e+01 3.51159743e+01 -9.21430125e+01 | 7.29333565e+01 3.51159743e+01 -9.21430125e+01 19 -4.53549926e+01 4.53459389e+01 -2.58581722e+01 | -4.53549926e+01 4.53459389e+01 -2.58581722e+01 20 1.52236852e+01 2.61504304e+01 -2.95050685e+01 | 1.52236852e+01 2.61504304e+01 -2.95050685e+01 21 2.50756598e+03 -2.09296063e+03 -1.16100832e+03 | 2.50756598e+03 -2.09296063e+03 -1.16100832e+03 22 -6.19714195e+03 5.48180875e+03 4.93113641e+03 | -6.19714195e+03 5.48180875e+03 4.93113641e+03 23 1.36633291e+00 -2.48008661e+00 -5.52862077e-01 | 1.36633291e+00 -2.48008661e+00 -5.52862077e-01 24 5.71394886e+02 9.39502233e+02 -2.53488426e+02 | 5.71394886e+02 9.39502233e+02 -2.53488426e+02 25 1.70306900e+03 -3.61418439e+03 -2.28078962e+03 | 1.70306900e+03 -3.61418439e+03 -2.28078962e+03 26 -1.71912789e+00 -1.05521910e+00 1.21208196e+00 | -1.71912789e+00 -1.05521910e+00 1.21208196e+00 27 -5.19599722e-01 -3.95524667e-01 8.61186350e-01 | -5.19599722e-01 -3.95524667e-01 8.61186350e-01 28 8.00541454e+03 2.75983617e+03 1.21111928e+03 | 8.00541454e+03 2.75983617e+03 1.21111928e+03 29 1.94307234e+02 1.64496866e+02 4.08944986e+01 | 1.94307234e+02 1.64496866e+02 4.08944986e+01 30 -1.65124264e+03 3.57275146e+03 2.32151530e+03 | -1.65124264e+03 3.57275146e+03 2.32151530e+03 31 -1.50126528e+04 1.13149949e+04 -9.18578474e+03 | -1.50126528e+04 1.13149949e+04 -9.18578474e+03 32 -5.17401689e+03 -1.03403411e+04 -7.67822088e+03 | -5.17401689e+03 -1.03403411e+04 -7.67822088e+03 33 4.75601862e+03 1.01313634e+04 7.92846716e+03 | 4.75601862e+03 1.01313634e+04 7.92846716e+03 34 -1.15303086e+02 6.31936967e+02 1.88749693e+02 | -1.15303086e+02 6.31936967e+02 1.88749693e+02 35 5.99039812e+03 -6.61593947e+03 -2.54993474e+03 | 5.99039812e+03 -6.61593947e+03 -2.54993474e+03 36 -4.72273152e+00 -2.76655394e+00 -5.50439728e+00 | -4.72273152e+00 -2.76655394e+00 -5.50439728e+00 37 -2.65526127e+01 -7.93295201e+01 7.62764301e+01 | -2.65526127e+01 -7.93295201e+01 7.62764301e+01 38 -2.32696593e+03 -2.37353400e+03 -1.80724959e+03 | -2.32696593e+03 -2.37353400e+03 -1.80724959e+03 39 2.33047190e+03 2.37372973e+03 1.80356877e+03 | 2.33047190e+03 2.37372973e+03 1.80356877e+03 40 -2.11817440e+01 -5.91159982e+01 -5.67621953e+01 | -2.11817440e+01 -5.91159982e+01 -5.67621953e+01 41 -4.75952233e+00 5.85688689e+01 6.81771365e+01 | -4.75952233e+00 5.85688689e+01 6.81771365e+01 42 2.11566886e+00 2.15324184e+01 -8.01345885e+00 | 2.11566886e+00 2.15324184e+01 -8.01345885e+00 43 -2.73086134e+00 -9.18715464e-02 -1.46099119e+00 | -2.73086134e+00 -9.18715464e-02 -1.46099119e+00 44 7.18159690e+00 -4.50294028e+00 8.31093296e+00 | 7.18159690e+00 -4.50294028e+00 8.31093296e+00 45 1.27279311e+00 1.29237693e+00 1.11164470e+00 | 1.27279311e+00 1.29237693e+00 1.11164470e+00 46 1.00436493e+02 -1.08376898e+02 4.36984275e+01 | 1.00436493e+02 -1.08376898e+02 4.36984275e+01 47 -1.82621072e+03 -1.46013755e+03 1.31989357e+03 | -1.82621072e+03 -1.46013755e+03 1.31989357e+03 48 -3.68773184e+01 2.33788935e+01 4.78156794e+01 | -3.68773184e+01 2.33788935e+01 4.78156794e+01 49 -1.14886233e+02 1.37338802e+02 -6.27641141e+01 | -1.14886233e+02 1.37338802e+02 -6.27641141e+01 50 -2.49313508e+03 2.09944954e+03 1.16514145e+03 | -2.49313508e+03 2.09944954e+03 1.16514145e+03 51 -8.33929691e+02 2.43571096e+03 -7.92527265e+02 | -8.33929691e+02 2.43571096e+03 -7.92527265e+02 52 -6.25301069e+03 6.63212654e+03 2.73166434e+03 | -6.25301069e+03 6.63212654e+03 2.73166434e+03 53 2.41466061e+01 8.97301824e+00 2.15412619e+01 | 2.41466061e+01 8.97301824e+00 2.15412619e+01 54 1.80554691e+00 -4.24927865e-01 3.07244747e-01 | 1.80554691e+00 -4.24927865e-01 3.07244747e-01 55 2.99916452e-01 -1.05235759e+00 -2.05133070e+00 | 2.99916452e-01 -1.05235759e+00 -2.05133070e+00 56 2.84151387e+02 3.03759561e+01 -2.59144766e+02 | 2.84151387e+02 3.03759561e+01 -2.59144766e+02 57 -8.65964849e+01 -1.08476713e+02 6.36644381e+01 | -8.65964849e+01 -1.08476713e+02 6.36644381e+01 58 1.49079896e+04 -1.14385658e+04 8.98999931e+03 | 1.49079896e+04 -1.14385658e+04 8.98999931e+03 59 2.21281682e+02 2.09894035e+02 1.03012019e+02 | 2.21281682e+02 2.09894035e+02 1.03012019e+02 60 1.81354148e+03 1.43809684e+03 -1.33117948e+03 | 1.81354148e+03 1.43809684e+03 -1.33117948e+03 61 8.88334584e+00 2.19419082e+01 7.31806970e+00 | 8.88334584e+00 2.19419082e+01 7.31806970e+00 62 7.97365568e+02 -2.42133780e+03 8.21332991e+02 | 7.97365568e+02 -2.42133780e+03 8.21332991e+02 63 -1.95238774e-01 -1.49008486e+00 -1.88904822e+00 | -1.95238774e-01 -1.49008486e+00 -1.88904822e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Gd (Configuration in file "config-Gd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [37, 41, 33, 51, 17, 42, 45, 62, 40, 25, 63, 29, 16, 47, 26, 57, 12, 4, 21, 56, 52, 18, 46, 27, 43, 9, 14, 23, 39, 11, 36, 58, 60, 2, 54, 48, 30, 0, 50, 28, 8, 1, 5, 24, 61, 6, 22, 13, 35, 53, 38, 3, 20, 49, 34, 59, 19, 15, 31, 55, 32, 44, 7, 10] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 2868452.97163117 V(r_1,...,r_N) = 2868452.971631163 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.38386094e+03 -8.50401057e+03 -8.98524114e+03 | -2.38386094e+03 -8.50401057e+03 -8.98524114e+03 1 2.53856466e+04 -5.83855677e+04 -1.04722612e+05 | 2.53856466e+04 -5.83855677e+04 -1.04722612e+05 2 -5.84981581e+04 -6.98969529e+04 -5.74756239e+04 | -5.84981581e+04 -6.98969529e+04 -5.74756239e+04 3 -2.48019707e+05 -1.76144274e+05 1.04725237e+05 | -2.48019707e+05 -1.76144274e+05 1.04725237e+05 4 -2.28801090e+03 -3.63265780e+03 -4.67312623e+03 | -2.28801090e+03 -3.63265780e+03 -4.67312623e+03 5 -4.30984543e+04 4.58291233e+04 -1.88321231e+04 | -4.30984543e+04 4.58291233e+04 -1.88321231e+04 6 -1.40331472e+06 -2.51477030e+06 -1.38846555e+06 | -1.40331472e+06 -2.51477030e+06 -1.38846555e+06 7 1.32095462e+06 2.62551828e+06 1.43958221e+06 | 1.32095462e+06 2.62551828e+06 1.43958221e+06 8 -3.12027746e+03 -5.59158187e+03 -2.78674160e+03 | -3.12027746e+03 -5.59158187e+03 -2.78674160e+03 9 1.59585630e+05 -7.08360597e+05 -1.27019997e+05 | 1.59585630e+05 -7.08360597e+05 -1.27019997e+05 10 -1.27233139e+06 -1.35096005e+06 -1.83076919e+06 | -1.27233139e+06 -1.35096005e+06 -1.83076919e+06 11 1.27480778e+06 1.35055650e+06 1.82969549e+06 | 1.27480778e+06 1.35055650e+06 1.82969549e+06 12 -6.08242986e+03 -1.83713079e+04 -1.02473257e+04 | -6.08242986e+03 -1.83713079e+04 -1.02473257e+04 13 3.39613013e+04 -6.84542419e+05 -7.09698409e+05 | 3.39613013e+04 -6.84542419e+05 -7.09698409e+05 14 -1.57976518e+05 7.12872792e+05 1.19230776e+05 | -1.57976518e+05 7.12872792e+05 1.19230776e+05 15 -3.32295017e+03 -1.42360913e+03 6.82124378e+03 | -3.32295017e+03 -1.42360913e+03 6.82124378e+03 16 -2.42758437e+04 -3.66933742e+04 -1.46133829e+04 | -2.42758437e+04 -3.66933742e+04 -1.46133829e+04 17 9.25248435e+05 -5.00052391e+05 -3.01913233e+05 | 9.25248435e+05 -5.00052391e+05 -3.01913233e+05 18 3.30537923e+03 1.19901633e+03 -3.38266710e+03 | 3.30537923e+03 1.19901633e+03 -3.38266710e+03 19 -8.08751550e+03 5.70904137e+03 -4.47464614e+03 | -8.08751550e+03 5.70904137e+03 -4.47464614e+03 20 -6.28663673e+04 -2.53678139e+04 -4.20698623e+04 | -6.28663673e+04 -2.53678139e+04 -4.20698623e+04 21 6.02759878e+04 3.09220232e+04 2.80524511e+04 | 6.02759878e+04 3.09220232e+04 2.80524511e+04 22 -9.04944706e+05 5.35933722e+05 3.19047462e+05 | -9.04944706e+05 5.35933722e+05 3.19047462e+05 23 -1.54117564e+05 2.56570603e+05 -1.96733005e+05 | -1.54117564e+05 2.56570603e+05 -1.96733005e+05 24 2.54437596e+04 -1.80533223e+03 -2.98338574e+05 | 2.54437596e+04 -1.80533223e+03 -2.98338574e+05 25 -1.24690273e+06 9.65060067e+05 1.64241662e+05 | -1.24690273e+06 9.65060067e+05 1.64241662e+05 26 -6.19054792e+02 -1.34188495e+02 -1.02476092e+03 | -6.19054792e+02 -1.34188495e+02 -1.02476092e+03 27 7.84835423e+02 5.62529701e+02 5.76912109e+02 | 7.84835423e+02 5.62529701e+02 5.76912109e+02 28 1.52668162e+06 -7.23064310e+05 7.75720182e+04 | 1.52668162e+06 -7.23064310e+05 7.75720182e+04 29 2.86357207e+04 -1.44870843e+04 -3.43380840e+04 | 2.86357207e+04 -1.44870843e+04 -3.43380840e+04 30 4.05320086e+03 2.99014651e+03 3.12514858e+03 | 4.05320086e+03 2.99014651e+03 3.12514858e+03 31 -1.96108353e+04 2.11787026e+04 -5.41563381e+02 | -1.96108353e+04 2.11787026e+04 -5.41563381e+02 32 -5.53907381e+02 -1.29893472e+04 -9.14792736e+03 | -5.53907381e+02 -1.29893472e+04 -9.14792736e+03 33 3.38090856e+03 8.61901545e+03 5.38955849e+03 | 3.38090856e+03 8.61901545e+03 5.38955849e+03 34 5.04824214e+04 -4.09751630e+04 6.21092141e+04 | 5.04824214e+04 -4.09751630e+04 6.21092141e+04 35 -1.01995077e+06 6.35164327e+05 -1.04835125e+06 | -1.01995077e+06 6.35164327e+05 -1.04835125e+06 36 -1.23531192e+05 -1.19853117e+05 -4.58798414e+04 | -1.23531192e+05 -1.19853117e+05 -4.58798414e+04 37 1.20091148e+05 1.13956332e+05 5.06651361e+04 | 1.20091148e+05 1.13956332e+05 5.06651361e+04 38 -6.67515299e+05 -3.25984992e+05 -5.75904786e+05 | -6.67515299e+05 -3.25984992e+05 -5.75904786e+05 39 6.64184152e+05 3.30008556e+05 5.80221335e+05 | 6.64184152e+05 3.30008556e+05 5.80221335e+05 40 3.49279776e+04 -7.10926673e+04 -5.40817659e+02 | 3.49279776e+04 -7.10926673e+04 -5.40817659e+02 41 -1.15272423e+06 1.21088342e+06 -2.43941192e+05 | -1.15272423e+06 1.21088342e+06 -2.43941192e+05 42 -2.33710682e+04 6.94374094e+05 7.19393725e+05 | -2.33710682e+04 6.94374094e+05 7.19393725e+05 43 4.28303697e+03 3.71355759e+03 4.18319874e+03 | 4.28303697e+03 3.71355759e+03 4.18319874e+03 44 1.18706828e+06 -1.22442258e+06 2.47689597e+05 | 1.18706828e+06 -1.22442258e+06 2.47689597e+05 45 5.30673425e+02 2.91174737e+02 5.01499280e+02 | 5.30673425e+02 2.91174737e+02 5.01499280e+02 46 9.99456678e+05 -6.58542825e+05 1.03144376e+06 | 9.99456678e+05 -6.58542825e+05 1.03144376e+06 47 -1.48741136e+04 2.46041324e+03 3.71696521e+04 | -1.48741136e+04 2.46041324e+03 3.71696521e+04 48 -1.15878511e+05 -8.43328216e+04 -4.24223025e+04 | -1.15878511e+05 -8.43328216e+04 -4.24223025e+04 49 -1.13451371e+06 -1.43813433e+06 1.21272611e+06 | -1.13451371e+06 -1.43813433e+06 1.21272611e+06 50 1.39766110e+06 1.27337903e+06 -9.65711113e+05 | 1.39766110e+06 1.27337903e+06 -9.65711113e+05 51 -5.98903181e+02 5.71197019e+02 5.02972364e+01 | -5.98903181e+02 5.71197019e+02 5.02972364e+01 52 -1.80038811e+04 2.02536612e+04 8.83663719e+03 | -1.80038811e+04 2.02536612e+04 8.83663719e+03 53 1.40263687e+03 1.24439720e+04 1.29922459e+04 | 1.40263687e+03 1.24439720e+04 1.29922459e+04 54 -4.56431101e+05 -1.04066457e+06 -4.73243387e+05 | -4.56431101e+05 -1.04066457e+06 -4.73243387e+05 55 4.56384101e+05 1.04068114e+06 4.73305263e+05 | 4.56384101e+05 1.04068114e+06 4.73305263e+05 56 1.61421102e+04 -1.57221063e+03 -6.16416476e+02 | 1.61421102e+04 -1.57221063e+03 -6.16416476e+02 57 -8.59514839e+04 6.31905843e+04 -1.63813802e+05 | -8.59514839e+04 6.31905843e+04 -1.63813802e+05 58 -7.98732742e+03 -2.97227611e+03 3.18460832e+04 | -7.98732742e+03 -2.97227611e+03 3.18460832e+04 59 5.78363340e+03 4.76770215e+03 4.05505114e+03 | 5.78363340e+03 4.76770215e+03 4.05505114e+03 60 -8.95304967e+05 -3.69008614e+05 -5.54941958e+05 | -8.95304967e+05 -3.69008614e+05 -5.54941958e+05 61 1.06322086e+06 2.40346462e+05 6.87732323e+05 | 1.06322086e+06 2.40346462e+05 6.87732323e+05 62 -5.64193871e+04 8.02113372e+04 1.95297862e+04 | -5.64193871e+04 8.02113372e+04 1.95297862e+04 63 1.34732361e+03 2.51480929e+03 3.10941710e+03 | 1.34732361e+03 2.51480929e+03 3.10941710e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ge (Configuration in file "config-Ge.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 20, 4, 0, 2, 34, 24, 54, 19, 35, 18, 57, 45, 49, 60, 22, 36, 37, 10, 8, 1, 31, 15, 55, 6, 28, 63, 47, 25, 32, 39, 21, 29, 50, 5, 9, 16, 17, 59, 30, 48, 43, 44, 41, 42, 12, 51, 27, 40, 13, 33, 46, 58, 56, 7, 23, 53, 11, 52, 38, 14, 62, 61, 26] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 16951.688194437615 V(r_1,...,r_N) = 16951.68819443763 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.05192364e+03 -1.93998656e+03 -4.79037229e+03 | -3.05192364e+03 -1.93998656e+03 -4.79037229e+03 1 3.04566783e+03 1.92881615e+03 4.78127765e+03 | 3.04566783e+03 1.92881615e+03 4.78127765e+03 2 -8.27884292e-02 -9.23587149e-01 6.82218545e+00 | -8.27884292e-02 -9.23587149e-01 6.82218545e+00 3 -1.08573307e+04 5.38756380e+03 -4.35851751e+03 | -1.08573307e+04 5.38756380e+03 -4.35851751e+03 4 -1.88429461e+03 -1.83899586e+03 -1.92374534e+03 | -1.88429461e+03 -1.83899586e+03 -1.92374534e+03 5 1.87568282e+03 1.82942897e+03 1.95138800e+03 | 1.87568282e+03 1.82942897e+03 1.95138800e+03 6 -7.60861690e+02 -3.11565559e+03 -2.85911223e+03 | -7.60861690e+02 -3.11565559e+03 -2.85911223e+03 7 9.50218483e+02 2.95287110e+03 2.57045117e+03 | 9.50218483e+02 2.95287110e+03 2.57045117e+03 8 -5.15796928e+01 -3.26925610e+01 -3.30310218e+01 | -5.15796928e+01 -3.26925610e+01 -3.30310218e+01 9 -1.36892863e+04 1.15153945e+04 -1.17724821e+04 | -1.36892863e+04 1.15153945e+04 -1.17724821e+04 10 3.71176488e+01 5.92982294e+01 -2.81871583e+01 | 3.71176488e+01 5.92982294e+01 -2.81871583e+01 11 1.37737647e+04 -1.55014938e+03 -2.47129443e+03 | 1.37737647e+04 -1.55014938e+03 -2.47129443e+03 12 1.36804625e+04 -1.15611793e+04 1.18151969e+04 | 1.36804625e+04 -1.15611793e+04 1.18151969e+04 13 1.21213076e+01 3.73711924e+01 3.11428871e+01 | 1.21213076e+01 3.73711924e+01 3.11428871e+01 14 1.09299298e+04 -5.43288865e+03 4.33086389e+03 | 1.09299298e+04 -5.43288865e+03 4.33086389e+03 15 1.15465483e+03 -1.26362850e+02 -6.86300041e+02 | 1.15465483e+03 -1.26362850e+02 -6.86300041e+02 16 -5.90990082e+00 -8.37940072e+00 -5.23651304e+00 | -5.90990082e+00 -8.37940072e+00 -5.23651304e+00 17 5.68975425e+02 -8.75077178e+02 -9.80516841e+02 | 5.68975425e+02 -8.75077178e+02 -9.80516841e+02 18 -2.61053752e+02 -2.00987162e+02 -2.69583523e+02 | -2.61053752e+02 -2.00987162e+02 -2.69583523e+02 19 2.62335792e+02 1.92560639e+02 2.75794429e+02 | 2.62335792e+02 1.92560639e+02 2.75794429e+02 20 -1.48949584e+01 -2.59206037e+01 -4.34546636e+00 | -1.48949584e+01 -2.59206037e+01 -4.34546636e+00 21 1.84269622e+01 2.41671787e+01 3.51617680e+01 | 1.84269622e+01 2.41671787e+01 3.51617680e+01 22 -6.97426785e+02 8.14102339e+02 8.62064081e+02 | -6.97426785e+02 8.14102339e+02 8.62064081e+02 23 7.06327538e+01 1.44182533e+02 9.12850142e+01 | 7.06327538e+01 1.44182533e+02 9.12850142e+01 24 -1.44630636e+01 -3.57276056e+01 -2.81014785e+01 | -1.44630636e+01 -3.57276056e+01 -2.81014785e+01 25 5.14524980e+03 -6.92672666e+03 -1.49627686e+04 | 5.14524980e+03 -6.92672666e+03 -1.49627686e+04 26 4.52670069e+01 5.18322130e+01 -5.68931091e+01 | 4.52670069e+01 5.18322130e+01 -5.68931091e+01 27 -2.94210949e+00 -2.37386740e+00 -4.47694100e-01 | -2.94210949e+00 -2.37386740e+00 -4.47694100e-01 28 -1.37881652e+04 1.54469994e+03 2.46585270e+03 | -1.37881652e+04 1.54469994e+03 2.46585270e+03 29 -2.26845290e+00 -3.47049216e+01 -1.11738600e+01 | -2.26845290e+00 -3.47049216e+01 -1.11738600e+01 30 -5.17787337e+03 6.90406251e+03 1.50620597e+04 | -5.17787337e+03 6.90406251e+03 1.50620597e+04 31 -3.07634808e+02 1.68192417e+02 -4.28218530e+01 | -3.07634808e+02 1.68192417e+02 -4.28218530e+01 32 -7.60289897e+02 -7.24531681e+01 -8.04216064e+02 | -7.60289897e+02 -7.24531681e+01 -8.04216064e+02 33 7.60689357e+02 7.98870709e+01 7.99423300e+02 | 7.60689357e+02 7.98870709e+01 7.99423300e+02 34 6.52484775e+01 -3.06366505e+01 6.58390260e+01 | 6.52484775e+01 -3.06366505e+01 6.58390260e+01 35 2.20672940e+02 -1.03239750e+02 -1.29708412e+02 | 2.20672940e+02 -1.03239750e+02 -1.29708412e+02 36 7.35488435e+00 1.91386971e+00 -7.15786077e-02 | 7.35488435e+00 1.91386971e+00 -7.15786077e-02 37 -3.60994509e+02 -3.11056936e+02 4.10087875e+02 | -3.60994509e+02 -3.11056936e+02 4.10087875e+02 38 -2.74774169e+01 -4.32034038e+01 -7.79010022e+01 | -2.74774169e+01 -4.32034038e+01 -7.79010022e+01 39 -9.79537746e-01 2.33091414e+01 1.15148157e+02 | -9.79537746e-01 2.33091414e+01 1.15148157e+02 40 -1.68658057e+00 4.56529179e+00 1.43582612e+00 | -1.68658057e+00 4.56529179e+00 1.43582612e+00 41 -6.50870874e+02 -2.97211233e+03 5.67800301e+02 | -6.50870874e+02 -2.97211233e+03 5.67800301e+02 42 -9.91790244e+03 -1.05400366e+04 -9.63649211e+03 | -9.91790244e+03 -1.05400366e+04 -9.63649211e+03 43 1.21210760e+04 1.27953257e+04 7.38160675e+03 | 1.21210760e+04 1.27953257e+04 7.38160675e+03 44 -8.72198251e+02 -3.90440064e+02 -5.70143009e+02 | -8.72198251e+02 -3.90440064e+02 -5.70143009e+02 45 8.78554648e+02 3.72041780e+02 5.90132499e+02 | 8.78554648e+02 3.72041780e+02 5.90132499e+02 46 -1.21281468e+03 1.05185506e+03 1.23111529e+03 | -1.21281468e+03 1.05185506e+03 1.23111529e+03 47 2.37992976e+00 5.48718273e+00 -1.88918161e-02 | 2.37992976e+00 5.48718273e+00 -1.88918161e-02 48 -2.34685974e+02 2.12575784e+02 2.25692418e+02 | -2.34685974e+02 2.12575784e+02 2.25692418e+02 49 -1.80953443e+04 -2.81772700e+04 1.96052193e+04 | -1.80953443e+04 -2.81772700e+04 1.96052193e+04 50 1.80571019e+04 2.81376312e+04 -1.96331157e+04 | 1.80571019e+04 2.81376312e+04 -1.96331157e+04 51 -1.05409514e+02 1.15010155e+02 -6.96779857e+01 | -1.05409514e+02 1.15010155e+02 -6.96779857e+01 52 -2.24541137e+02 1.27747979e+02 1.31593806e+02 | -2.24541137e+02 1.27747979e+02 1.31593806e+02 53 -1.71672779e+02 -2.97428582e+02 3.68937224e+02 | -1.71672779e+02 -2.97428582e+02 3.68937224e+02 54 -1.31855926e+03 -2.17029639e+03 -1.42109256e+03 | -1.31855926e+03 -2.17029639e+03 -1.42109256e+03 55 1.32416854e+03 2.16576799e+03 1.41573237e+03 | 1.32416854e+03 2.16576799e+03 1.41573237e+03 56 -1.11520660e+03 1.11992113e+02 6.40751552e+02 | -1.11520660e+03 1.11992113e+02 6.40751552e+02 57 3.69033698e+01 -1.35423539e+01 -2.39963793e+01 | 3.69033698e+01 -1.35423539e+01 -2.39963793e+01 58 2.46005234e+02 -2.21198221e+02 -8.88712135e+01 | 2.46005234e+02 -2.21198221e+02 -8.88712135e+01 59 5.09760927e+01 7.55680137e+01 1.57753059e+02 | 5.09760927e+01 7.55680137e+01 1.57753059e+02 60 -3.15791242e+00 -3.87438077e+01 -4.43786030e+00 | -3.15791242e+00 -3.87438077e+01 -4.43786030e+00 61 2.64329026e+00 3.46384869e+01 9.41153120e+00 | 2.64329026e+00 3.46384869e+01 9.41153120e+00 62 2.96851700e+02 2.27289802e+02 -2.48640052e+02 | 2.96851700e+02 2.27289802e+02 -2.48640052e+02 63 6.49548820e-01 -6.76035527e+00 -3.72679331e+00 | 6.49548820e-01 -6.76035527e+00 -3.72679331e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [29, 51, 21, 57, 22, 20, 49, 63, 59, 26, 24, 50, 52, 32, 31, 44, 53, 48, 33, 28, 5, 2, 4, 30, 10, 60, 9, 46, 19, 0, 23, 14, 13, 18, 45, 38, 42, 40, 35, 41, 37, 39, 36, 47, 15, 34, 27, 43, 17, 6, 11, 1, 12, 16, 56, 58, 54, 3, 55, 8, 25, 62, 61, 7] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -2.3375441451860492 V(r_1,...,r_N) = -2.3375441451860484 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 8.80716794e-03 1.00020314e-02 -6.86700031e-03 | 8.80716794e-03 1.00020314e-02 -6.86700031e-03 2 5.88314647e-03 -6.70953881e-03 1.54353515e-02 | 5.88314647e-03 -6.70953881e-03 1.54353515e-02 3 1.25868657e-02 2.52627610e-02 -6.28504648e-02 | 1.25868657e-02 2.52627610e-02 -6.28504648e-02 4 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 5 -2.97807573e-01 3.29871195e-01 4.90818323e-02 | -2.97807573e-01 3.29871195e-01 4.90818323e-02 6 1.92456183e-02 1.24155397e-02 4.20026357e-03 | 1.92456183e-02 1.24155397e-02 4.20026357e-03 7 -2.76086339e-02 8.00663444e-03 -4.76991610e-03 | -2.76086339e-02 8.00663444e-03 -4.76991610e-03 8 1.27803979e+00 6.27104740e-01 1.24029133e+00 | 1.27803979e+00 6.27104740e-01 1.24029133e+00 9 -1.25611751e+00 -6.37083786e-01 -1.22860567e+00 | -1.25611751e+00 -6.37083786e-01 -1.22860567e+00 10 6.72872243e-03 3.11813782e-03 1.56950237e-02 | 6.72872243e-03 3.11813782e-03 1.56950237e-02 11 -4.23732221e-02 2.03746944e-02 1.17679286e-02 | -4.23732221e-02 2.03746944e-02 1.17679286e-02 12 -2.19222770e-02 9.97904581e-03 -1.16856558e-02 | -2.19222770e-02 9.97904581e-03 -1.16856558e-02 13 -1.29983659e-01 5.55283078e-02 5.56924254e-02 | -1.29983659e-01 5.55283078e-02 5.56924254e-02 14 -9.92491626e-02 -1.06265849e-01 2.09095015e-01 | -9.92491626e-02 -1.06265849e-01 2.09095015e-01 15 1.33586641e+00 1.07079312e-01 -1.46489701e+00 | 1.33586641e+00 1.07079312e-01 -1.46489701e+00 16 1.97941472e-02 1.42098787e-02 1.27141399e-02 | 1.97941472e-02 1.42098787e-02 1.27141399e-02 17 9.69590501e-01 1.04762569e+00 -4.89648381e-01 | 9.69590501e-01 1.04762569e+00 -4.89648381e-01 18 -1.00356611e+00 -1.05021634e+00 4.93967737e-01 | -1.00356611e+00 -1.05021634e+00 4.93967737e-01 19 1.21722881e-02 -2.01953445e-02 2.17525739e-03 | 1.21722881e-02 -2.01953445e-02 2.17525739e-03 20 7.62924877e-03 -4.44332849e-03 2.57367823e-02 | 7.62924877e-03 -4.44332849e-03 2.57367823e-02 21 5.93889602e-02 -1.03487898e-01 3.33365482e-02 | 5.93889602e-02 -1.03487898e-01 3.33365482e-02 22 1.41814617e-02 -1.16192210e-02 -1.70334959e-02 | 1.41814617e-02 -1.16192210e-02 -1.70334959e-02 23 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 24 -8.08528812e-03 4.44291657e-03 9.15276199e-02 | -8.08528812e-03 4.44291657e-03 9.15276199e-02 25 -1.90736652e-02 3.86273214e-02 3.39437004e-02 | -1.90736652e-02 3.86273214e-02 3.39437004e-02 26 3.32473516e+00 1.76600749e+00 2.85153742e+00 | 3.32473516e+00 1.76600749e+00 2.85153742e+00 27 -3.32473516e+00 -1.76600749e+00 -2.85153742e+00 | -3.32473516e+00 -1.76600749e+00 -2.85153742e+00 28 -1.52477472e+00 -1.32176334e-01 1.59691583e+00 | -1.52477472e+00 -1.32176334e-01 1.59691583e+00 29 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 30 -1.37304009e-02 -6.24175205e-02 -5.87484482e-02 | -1.37304009e-02 -6.24175205e-02 -5.87484482e-02 31 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 32 2.58369185e-02 1.97627875e-02 1.09081909e-02 | 2.58369185e-02 1.97627875e-02 1.09081909e-02 33 5.72100875e-02 5.37244576e-02 -3.42741599e-02 | 5.72100875e-02 5.37244576e-02 -3.42741599e-02 34 3.22731441e-01 -2.94612059e-01 -2.28506486e-01 | 3.22731441e-01 -2.94612059e-01 -2.28506486e-01 35 1.04746761e-03 -1.48519944e-02 1.05293858e-02 | 1.04746761e-03 -1.48519944e-02 1.05293858e-02 36 2.03845450e-02 2.33919618e-02 9.47115429e-03 | 2.03845450e-02 2.33919618e-02 9.47115429e-03 37 -2.76663705e-02 -1.48851204e-02 -3.03915626e-02 | -2.76663705e-02 -1.48851204e-02 -3.03915626e-02 38 3.56810915e-02 3.58593283e-02 2.46063924e-02 | 3.56810915e-02 3.58593283e-02 2.46063924e-02 39 -2.08241037e-02 -2.92369109e-02 -5.59967754e-02 | -2.08241037e-02 -2.92369109e-02 -5.59967754e-02 40 7.48205563e-02 3.14126469e-02 6.61793322e-02 | 7.48205563e-02 3.14126469e-02 6.61793322e-02 41 -7.48205563e-02 -3.14126469e-02 -6.61793322e-02 | -7.48205563e-02 -3.14126469e-02 -6.61793322e-02 42 1.29983659e-01 -5.55283078e-02 -5.56924254e-02 | 1.29983659e-01 -5.55283078e-02 -5.56924254e-02 43 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 44 2.95957877e-03 1.66433363e-02 8.80234183e-03 | 2.95957877e-03 1.66433363e-02 8.80234183e-03 45 -2.95957877e-03 -1.66433363e-02 -8.80234183e-03 | -2.95957877e-03 -1.66433363e-02 -8.80234183e-03 46 -1.21439331e-02 1.77211055e-02 -6.94297116e-03 | -1.21439331e-02 1.77211055e-02 -6.94297116e-03 47 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 48 1.56597873e-02 -1.27271946e-02 -6.73802138e-03 | 1.56597873e-02 -1.27271946e-02 -6.73802138e-03 49 2.89938422e-02 -2.28870588e-02 2.79667197e-02 | 2.89938422e-02 -2.28870588e-02 2.79667197e-02 50 6.54139810e-03 1.17078923e-02 2.71256626e-02 | 6.54139810e-03 1.17078923e-02 2.71256626e-02 51 -1.69683997e-02 -2.34322174e-02 -2.06016240e-02 | -1.69683997e-02 -2.34322174e-02 -2.06016240e-02 52 -2.23273629e-02 2.51198555e-02 -6.68679004e-03 | -2.23273629e-02 2.51198555e-02 -6.68679004e-03 53 1.24041865e-02 1.62049084e-02 -8.01210271e-03 | 1.24041865e-02 1.62049084e-02 -8.01210271e-03 54 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 55 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 56 1.50237830e-01 1.01840437e-01 -2.11247428e-01 | 1.50237830e-01 1.01840437e-01 -2.11247428e-01 57 3.07395956e-02 -2.26612988e-01 -9.54273626e-03 | 3.07395956e-02 -2.26612988e-01 -9.54273626e-03 58 4.32215923e-03 1.26594480e-02 1.38889658e-02 | 4.32215923e-03 1.26594480e-02 1.38889658e-02 59 -4.32215923e-03 -1.26594480e-02 -1.38889658e-02 | -4.32215923e-03 -1.26594480e-02 -1.38889658e-02 60 -3.07395956e-02 2.26612988e-01 9.54273626e-03 | -3.07395956e-02 2.26612988e-01 9.54273626e-03 61 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 62 -1.24041865e-02 -1.62049084e-02 8.01210271e-03 | -1.24041865e-02 -1.62049084e-02 8.01210271e-03 63 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [29, 30, 61, 19, 62, 22, 45, 18, 54, 33, 43, 12, 11, 48, 35, 38, 60, 24, 7, 3, 31, 32, 5, 63, 17, 34, 46, 37, 41, 0, 1, 20, 21, 9, 25, 14, 55, 27, 15, 52, 49, 28, 53, 10, 59, 6, 26, 51, 13, 40, 56, 47, 39, 42, 8, 36, 50, 58, 57, 44, 16, 2, 4, 23] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 23999412.632336814 V(r_1,...,r_N) = 23999412.63233684 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.99500744e-01 4.90667085e-01 -3.04326740e-01 | 2.99500744e-01 4.90667085e-01 -3.04326740e-01 1 2.63369722e+09 -5.88462149e+08 -6.68502780e+08 | 2.63369722e+09 -5.88462149e+08 -6.68502780e+08 2 -5.88078226e+02 5.56075032e+02 -4.08106146e+02 | -5.88078226e+02 5.56075032e+02 -4.08106146e+02 3 8.31963374e+06 6.61983630e+07 1.58082476e+08 | 8.31963374e+06 6.61983630e+07 1.58082476e+08 4 -7.65724155e-03 -4.49079934e-03 2.17774389e-02 | -7.65724155e-03 -4.49079934e-03 2.17774389e-02 5 1.14011179e+03 -1.84955159e+02 1.74946671e+03 | 1.14011179e+03 -1.84955159e+02 1.74946671e+03 6 -2.91557956e-01 -4.85582126e-01 3.09421875e-01 | -2.91557956e-01 -4.85582126e-01 3.09421875e-01 7 6.00217740e-02 1.32810271e-01 -9.61430033e-02 | 6.00217740e-02 1.32810271e-01 -9.61430033e-02 8 5.20613221e+00 -2.60000809e+00 5.28347266e+00 | 5.20613221e+00 -2.60000809e+00 5.28347266e+00 9 -1.68673590e+05 -1.17397236e+05 7.48716336e+04 | -1.68673590e+05 -1.17397236e+05 7.48716336e+04 10 -2.61721787e+08 -6.96158652e+06 4.00966513e+08 | -2.61721787e+08 -6.96158652e+06 4.00966513e+08 11 1.13728007e+01 -1.92092092e+00 2.06054275e+00 | 1.13728007e+01 -1.92092092e+00 2.06054275e+00 12 2.61722148e+08 6.96132245e+06 -4.00966237e+08 | 2.61722148e+08 6.96132245e+06 -4.00966237e+08 13 9.15178523e+02 -8.27539377e+02 -9.43431681e+03 | 9.15178523e+02 -8.27539377e+02 -9.43431681e+03 14 -2.63369928e+09 5.88454326e+08 6.68555364e+08 | -2.63369928e+09 5.88454326e+08 6.68555364e+08 15 7.17734773e-01 1.53224745e-01 -2.21623628e-01 | 7.17734773e-01 1.53224745e-01 -2.21623628e-01 16 -5.98767098e+03 3.11372779e+03 -2.74073047e+03 | -5.98767098e+03 3.11372779e+03 -2.74073047e+03 17 1.26725069e+05 -2.65515381e+04 2.01833760e+05 | 1.26725069e+05 -2.65515381e+04 2.01833760e+05 18 -1.20738735e+05 2.34383843e+04 -1.99093440e+05 | -1.20738735e+05 2.34383843e+04 -1.99093440e+05 19 2.10409372e+03 7.77028194e+03 -5.25745828e+04 | 2.10409372e+03 7.77028194e+03 -5.25745828e+04 20 -2.66699573e+05 5.47643514e+05 -2.05675596e+05 | -2.66699573e+05 5.47643514e+05 -2.05675596e+05 21 -4.57116809e+02 1.24472123e+03 2.24432246e+03 | -4.57116809e+02 1.24472123e+03 2.24432246e+03 22 1.44219067e+03 -1.26500079e+03 8.09865179e+02 | 1.44219067e+03 -1.26500079e+03 8.09865179e+02 23 1.70983160e+00 4.68671634e-01 1.15448452e+00 | 1.70983160e+00 4.68671634e-01 1.15448452e+00 24 -1.55901406e+00 -3.27813183e+01 -2.78303926e+01 | -1.55901406e+00 -3.27813183e+01 -2.78303926e+01 25 -2.26416826e+00 -1.30886919e+00 2.52085995e+00 | -2.26416826e+00 -1.30886919e+00 2.52085995e+00 26 -2.41983111e+05 1.27282736e+05 -1.85200702e+05 | -2.41983111e+05 1.27282736e+05 -1.85200702e+05 27 -9.24231163e-03 -1.49615995e-03 9.07511082e-03 | -9.24231163e-03 -1.49615995e-03 9.07511082e-03 28 2.60144669e+00 3.19165173e+01 2.72121214e+01 | 2.60144669e+00 3.19165173e+01 2.72121214e+01 29 -5.68915619e+02 -1.34586778e+03 1.53674815e+03 | -5.68915619e+02 -1.34586778e+03 1.53674815e+03 30 -4.03358007e+06 2.40470781e+06 -7.38657046e+06 | -4.03358007e+06 2.40470781e+06 -7.38657046e+06 31 2.41986397e+05 -1.27280496e+05 1.85197927e+05 | 2.41986397e+05 -1.27280496e+05 1.85197927e+05 32 2.26269748e+02 -2.95955691e+02 1.30397721e+02 | 2.26269748e+02 -2.95955691e+02 1.30397721e+02 33 6.40001585e+00 -2.13933791e+00 -1.11589340e+01 | 6.40001585e+00 -2.13933791e+00 -1.11589340e+01 34 3.15082704e+03 1.54603985e+03 6.41220234e+02 | 3.15082704e+03 1.54603985e+03 6.41220234e+02 35 -6.61783282e+04 -2.83104617e+05 1.27617197e+05 | -6.61783282e+04 -2.83104617e+05 1.27617197e+05 36 -3.15117635e+03 -1.54545694e+03 -6.39189185e+02 | -3.15117635e+03 -1.54545694e+03 -6.39189185e+02 37 -1.40942890e+00 7.32889633e-01 -6.66827296e-01 | -1.40942890e+00 7.32889633e-01 -6.66827296e-01 38 1.43239606e+03 1.28425341e+02 8.91820202e+01 | 1.43239606e+03 1.28425341e+02 8.91820202e+01 39 -7.02882471e+07 -3.21292905e+07 3.78326470e+07 | -7.02882471e+07 -3.21292905e+07 3.78326470e+07 40 6.25461761e+04 2.80698310e+05 -1.30710338e+05 | 6.25461761e+04 2.80698310e+05 -1.30710338e+05 41 -1.44067190e+01 4.67287314e+02 1.73236297e+03 | -1.44067190e+01 4.67287314e+02 1.73236297e+03 42 8.78210814e+02 1.71607348e+03 1.41941319e+03 | 8.78210814e+02 1.71607348e+03 1.41941319e+03 43 -5.11149124e+01 -1.09157204e+02 7.49715517e+01 | -5.11149124e+01 -1.09157204e+02 7.49715517e+01 44 2.08653268e+00 5.00355730e+01 -7.05058412e+00 | 2.08653268e+00 5.00355730e+01 -7.05058412e+00 45 1.37113027e+01 -5.18030868e+02 -1.72466646e+03 | 1.37113027e+01 -5.18030868e+02 -1.72466646e+03 46 -6.11428209e+03 -4.33475433e+02 -7.42492493e+03 | -6.11428209e+03 -4.33475433e+02 -7.42492493e+03 47 -3.16041576e+06 -1.78466609e+07 6.11571562e+06 | -3.16041576e+06 -1.78466609e+07 6.11571562e+06 48 7.43211312e+07 2.97269923e+07 -3.04453610e+07 | 7.43211312e+07 2.97269923e+07 -3.04453610e+07 49 3.05899714e+02 5.26205627e+02 -1.24787215e+03 | 3.05899714e+02 5.26205627e+02 -1.24787215e+03 50 -1.81041692e+03 8.03244190e+02 3.97160476e+02 | -1.81041692e+03 8.03244190e+02 3.97160476e+02 51 3.16018175e+06 1.78458567e+07 -6.11573478e+06 | 3.16018175e+06 1.78458567e+07 -6.11573478e+06 52 1.71040970e+05 1.19127232e+05 -6.39742141e+04 | 1.71040970e+05 1.19127232e+05 -6.39742141e+04 53 -1.59909945e+05 -1.31336790e+04 8.54270891e+04 | -1.59909945e+05 -1.31336790e+04 8.54270891e+04 54 5.46816162e-03 -6.85503571e-03 -7.13726651e-03 | 5.46816162e-03 -6.85503571e-03 -7.13726651e-03 55 -1.25603729e+01 7.33749286e+00 1.59859001e+01 | -1.25603729e+01 7.33749286e+00 1.59859001e+01 56 6.90505675e+03 6.16268869e+02 6.75542794e+03 | 6.90505675e+03 6.16268869e+02 6.75542794e+03 57 -2.26898747e+02 -1.06071131e+03 -1.74536412e+03 | -2.26898747e+02 -1.06071131e+03 -1.74536412e+03 58 3.18302507e+02 7.61774512e+02 -3.21583892e+02 | 3.18302507e+02 7.61774512e+02 -3.21583892e+02 59 1.19534225e-01 6.63141495e-02 -6.89853647e-02 | 1.19534225e-01 6.63141495e-02 -6.89853647e-02 60 -7.89545529e+06 -6.67344029e+07 -1.57965604e+08 | -7.89545529e+06 -6.67344029e+07 -1.57965604e+08 61 4.90689456e+00 -8.34711341e+00 8.77168815e+00 | 4.90689456e+00 -8.34711341e+00 8.77168815e+00 62 4.63621316e+02 8.07322251e+01 -5.08612452e+01 | 4.63621316e+02 8.07322251e+01 -5.08612452e+01 63 -3.03447217e+00 1.17339245e+01 -6.71646062e+00 | -3.03447217e+00 1.17339245e+01 -6.71646062e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hf (Configuration in file "config-Hf.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [5, 39, 19, 61, 13, 0, 38, 48, 45, 15, 21, 16, 14, 4, 12, 9, 11, 43, 27, 2, 35, 10, 34, 31, 59, 62, 47, 18, 63, 40, 46, 23, 42, 51, 22, 20, 49, 53, 6, 1, 29, 57, 32, 17, 50, 8, 30, 26, 7, 36, 44, 33, 55, 37, 56, 52, 54, 41, 60, 24, 58, 3, 25, 28] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 20257891.913922187 V(r_1,...,r_N) = 20257891.913922206 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.11743662e+04 -1.94274013e+04 -9.49761110e+03 | -1.11743662e+04 -1.94274013e+04 -9.49761110e+03 1 1.54120834e+04 -3.87886232e+03 -1.40066205e+04 | 1.54120834e+04 -3.87886232e+03 -1.40066205e+04 2 -2.48449591e+05 -1.48870089e+06 -1.43463938e+06 | -2.48449591e+05 -1.48870089e+06 -1.43463938e+06 3 2.49440291e+05 1.48925395e+06 1.43406110e+06 | 2.49440291e+05 1.48925395e+06 1.43406110e+06 4 -3.57382393e+03 -6.86817485e+04 -1.09002009e+04 | -3.57382393e+03 -6.86817485e+04 -1.09002009e+04 5 -2.57259841e+04 6.43145390e+04 2.19949305e+04 | -2.57259841e+04 6.43145390e+04 2.19949305e+04 6 -5.28446485e+03 2.24248930e+04 2.36787390e+04 | -5.28446485e+03 2.24248930e+04 2.36787390e+04 7 4.23425061e+02 -2.46311176e+03 -5.59434479e+03 | 4.23425061e+02 -2.46311176e+03 -5.59434479e+03 8 -9.26910700e+03 -1.16584815e+04 -1.91275756e+04 | -9.26910700e+03 -1.16584815e+04 -1.91275756e+04 9 -8.40763556e+06 3.80195067e+06 -6.41494267e+06 | -8.40763556e+06 3.80195067e+06 -6.41494267e+06 10 1.28315251e+04 1.42609420e+04 -8.04461031e+03 | 1.28315251e+04 1.42609420e+04 -8.04461031e+03 11 1.90418379e+04 -7.99501263e+03 -1.87051027e+04 | 1.90418379e+04 -7.99501263e+03 -1.87051027e+04 12 8.41061581e+06 -3.81422240e+06 6.43306435e+06 | 8.41061581e+06 -3.81422240e+06 6.43306435e+06 13 1.14107837e+03 4.00847519e+02 6.28101993e+02 | 1.14107837e+03 4.00847519e+02 6.28101993e+02 14 2.08426137e+04 9.92125149e+03 -4.50721175e+03 | 2.08426137e+04 9.92125149e+03 -4.50721175e+03 15 -3.23759448e+04 -4.78376650e+04 1.24199215e+04 | -3.23759448e+04 -4.78376650e+04 1.24199215e+04 16 -2.15774319e+05 -2.21759823e+05 -1.02068989e+05 | -2.15774319e+05 -2.21759823e+05 -1.02068989e+05 17 2.11983431e+05 2.18774693e+05 1.04671754e+05 | 2.11983431e+05 2.18774693e+05 1.04671754e+05 18 -1.86382566e+04 -1.24567332e+04 -1.56262777e+04 | -1.86382566e+04 -1.24567332e+04 -1.56262777e+04 19 2.21008438e+04 1.57167579e+04 1.24908270e+04 | 2.21008438e+04 1.57167579e+04 1.24908270e+04 20 -6.85748774e+04 -7.63391724e+04 -1.54156494e+04 | -6.85748774e+04 -7.63391724e+04 -1.54156494e+04 21 3.61015044e+04 3.36575504e+04 2.14627774e+04 | 3.61015044e+04 3.36575504e+04 2.14627774e+04 22 -2.54227439e+04 -2.06965924e+04 -9.66552792e+03 | -2.54227439e+04 -2.06965924e+04 -9.66552792e+03 23 2.40068753e+04 2.30575261e+04 7.08463868e+03 | 2.40068753e+04 2.30575261e+04 7.08463868e+03 24 -6.14485517e+05 -1.84778171e+06 -1.74743051e+06 | -6.14485517e+05 -1.84778171e+06 -1.74743051e+06 25 6.14155535e+05 1.84736666e+06 1.74724604e+06 | 6.14155535e+05 1.84736666e+06 1.74724604e+06 26 -4.07481034e+03 -6.58406611e+03 -6.11638269e+03 | -4.07481034e+03 -6.58406611e+03 -6.11638269e+03 27 4.45299149e+03 6.85290824e+03 5.90525674e+03 | 4.45299149e+03 6.85290824e+03 5.90525674e+03 28 1.30031298e+04 5.66733422e+04 5.43024655e+03 | 1.30031298e+04 5.66733422e+04 5.43024655e+03 29 6.55231773e+03 -2.86551680e+03 -5.63191907e+03 | 6.55231773e+03 -2.86551680e+03 -5.63191907e+03 30 3.28478080e+04 4.24781712e+04 -8.02412210e+03 | 3.28478080e+04 4.24781712e+04 -8.02412210e+03 31 1.33937492e+03 2.20568606e+03 7.65149561e+02 | 1.33937492e+03 2.20568606e+03 7.65149561e+02 32 -1.78082403e+04 -1.79005776e+04 -3.63988962e+03 | -1.78082403e+04 -1.79005776e+04 -3.63988962e+03 33 -1.54711122e+06 -3.65319777e+06 2.53074944e+06 | -1.54711122e+06 -3.65319777e+06 2.53074944e+06 34 1.56500177e+06 3.67069198e+06 -2.52694274e+06 | 1.56500177e+06 3.67069198e+06 -2.52694274e+06 35 -9.48180736e+06 -1.23752292e+06 2.75482400e+07 | -9.48180736e+06 -1.23752292e+06 2.75482400e+07 36 -3.07422304e+03 -5.50819898e+03 -1.56422967e+03 | -3.07422304e+03 -5.50819898e+03 -1.56422967e+03 37 6.95377285e+01 2.31947534e+03 2.47374110e+03 | 6.95377285e+01 2.31947534e+03 2.47374110e+03 38 -1.30215854e+04 -8.35102002e+04 -2.16501306e+04 | -1.30215854e+04 -8.35102002e+04 -2.16501306e+04 39 -6.29709654e+03 7.71772874e+04 2.78414943e+04 | -6.29709654e+03 7.71772874e+04 2.78414943e+04 40 -7.39007126e+03 -2.95526971e+04 -3.80171577e+03 | -7.39007126e+03 -2.95526971e+04 -3.80171577e+03 41 7.36571752e+03 2.94376976e+04 3.65258481e+03 | 7.36571752e+03 2.94376976e+04 3.65258481e+03 42 -4.37941755e+05 -1.79792701e+06 -1.20600830e+06 | -4.37941755e+05 -1.79792701e+06 -1.20600830e+06 43 4.39423107e+05 1.79774949e+06 1.20424144e+06 | 4.39423107e+05 1.79774949e+06 1.20424144e+06 44 -2.41399758e+04 -8.86649397e+03 -6.81965277e+03 | -2.41399758e+04 -8.86649397e+03 -6.81965277e+03 45 2.41500206e+04 8.86027749e+03 6.85158077e+03 | 2.41500206e+04 8.86027749e+03 6.85158077e+03 46 -1.45003992e+06 -5.07801533e+05 -2.43487795e+06 | -1.45003992e+06 -5.07801533e+05 -2.43487795e+06 47 1.45341590e+06 5.10312269e+05 2.43494559e+06 | 1.45341590e+06 5.10312269e+05 2.43494559e+06 48 -5.82162032e+03 -4.13683655e+03 4.01589756e+03 | -5.82162032e+03 -4.13683655e+03 4.01589756e+03 49 1.27938772e+08 -7.70152918e+07 -9.63248070e+07 | 1.27938772e+08 -7.70152918e+07 -9.63248070e+07 50 2.02784065e+04 1.14086665e+04 -2.44515581e+04 | 2.02784065e+04 1.14086665e+04 -2.44515581e+04 51 -1.62261810e+03 5.15730593e+03 -6.97079359e+03 | -1.62261810e+03 5.15730593e+03 -6.97079359e+03 52 -3.09010400e+05 -2.02251970e+05 4.42485521e+04 | -3.09010400e+05 -2.02251970e+05 4.42485521e+04 53 3.23088549e+05 2.02676979e+05 -4.54968579e+04 | 3.23088549e+05 2.02676979e+05 -4.54968579e+04 54 -1.27957157e+08 7.70067314e+07 9.63538496e+07 | -1.27957157e+08 7.70067314e+07 9.63538496e+07 55 5.69000273e+01 9.48588706e+01 9.08250195e+01 | 5.69000273e+01 9.48588706e+01 9.08250195e+01 56 9.48006668e+06 1.23505684e+06 -2.75512789e+07 | 9.48006668e+06 1.23505684e+06 -2.75512789e+07 57 1.12172488e+02 4.01787184e+02 1.76843736e+02 | 1.12172488e+02 4.01787184e+02 1.76843736e+02 58 -6.62736459e+04 -2.06992981e+05 -2.00493028e+05 | -6.62736459e+04 -2.06992981e+05 -2.00493028e+05 59 6.37058312e+04 2.11605793e+05 2.07110323e+05 | 6.37058312e+04 2.11605793e+05 2.07110323e+05 60 -2.19755383e+04 -2.25878288e+04 -1.82133954e+04 | -2.19755383e+04 -2.25878288e+04 -1.82133954e+04 61 2.10377433e+04 2.32640738e+04 2.12664971e+04 | 2.10377433e+04 2.32640738e+04 2.12664971e+04 62 7.90870222e+03 3.95486844e+03 6.11296484e+03 | 7.90870222e+03 3.95486844e+03 6.11296484e+03 63 2.06152665e+02 1.86647995e+02 1.89660332e+02 | 2.06152665e+02 1.86647995e+02 1.89660332e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hg (Configuration in file "config-Hg.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [50, 32, 31, 28, 58, 21, 8, 39, 6, 17, 19, 56, 33, 14, 13, 29, 59, 9, 52, 10, 60, 5, 40, 48, 44, 55, 27, 26, 3, 15, 63, 2, 1, 12, 47, 38, 37, 36, 35, 7, 22, 51, 53, 49, 24, 57, 54, 34, 23, 43, 0, 41, 18, 42, 46, 25, 11, 45, 4, 16, 20, 62, 61, 30] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 4541.040755182786 V(r_1,...,r_N) = 4541.040755182786 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.01084525e+00 -7.33356512e-01 -1.95954931e+00 | -1.01084525e+00 -7.33356512e-01 -1.95954931e+00 1 -8.48802064e+01 1.22218619e+02 -4.25175060e+01 | -8.48802064e+01 1.22218619e+02 -4.25175060e+01 2 7.20383325e-02 1.22911033e-01 7.22053068e-02 | 7.20383325e-02 1.22911033e-01 7.22053068e-02 3 -2.20668982e+04 -1.38148756e+04 1.32638977e+04 | -2.20668982e+04 -1.38148756e+04 1.32638977e+04 4 8.63439600e+01 -1.22403796e+02 4.42294948e+01 | 8.63439600e+01 -1.22403796e+02 4.42294948e+01 5 -9.04924360e+00 1.50169179e+01 -2.19485994e+01 | -9.04924360e+00 1.50169179e+01 -2.19485994e+01 6 -6.60396502e+00 -8.55486440e+00 -8.63938038e+00 | -6.60396502e+00 -8.55486440e+00 -8.63938038e+00 7 6.74413358e+00 6.13398198e+00 5.91741036e+00 | 6.74413358e+00 6.13398198e+00 5.91741036e+00 8 -4.05825993e-02 4.20086138e-02 4.36722649e-02 | -4.05825993e-02 4.20086138e-02 4.36722649e-02 9 3.08992808e+00 -3.50248587e+00 -4.16330323e+00 | 3.08992808e+00 -3.50248587e+00 -4.16330323e+00 10 -3.91113637e+01 -3.90496419e+01 -4.13132887e+01 | -3.91113637e+01 -3.90496419e+01 -4.13132887e+01 11 3.89427481e+01 3.91095531e+01 4.14470231e+01 | 3.89427481e+01 3.91095531e+01 4.14470231e+01 12 -4.06678760e-02 1.00469959e-01 2.47817458e-02 | -4.06678760e-02 1.00469959e-01 2.47817458e-02 13 3.39594411e+03 -2.10430743e+03 -3.18980519e+03 | 3.39594411e+03 -2.10430743e+03 -3.18980519e+03 14 -1.94528698e+00 6.11580582e+00 3.74702396e+00 | -1.94528698e+00 6.11580582e+00 3.74702396e+00 15 1.46193792e+01 -4.69238159e+00 -4.77201110e+00 | 1.46193792e+01 -4.69238159e+00 -4.77201110e+00 16 -1.80494775e+01 -1.00818818e+01 -5.36415542e+00 | -1.80494775e+01 -1.00818818e+01 -5.36415542e+00 17 1.81338243e+01 9.94878838e+00 5.48721147e+00 | 1.81338243e+01 9.94878838e+00 5.48721147e+00 18 5.92236952e-02 3.22952256e-02 7.28575369e-02 | 5.92236952e-02 3.22952256e-02 7.28575369e-02 19 -2.42561061e+03 5.67063465e+03 -2.75909613e+03 | -2.42561061e+03 5.67063465e+03 -2.75909613e+03 20 -1.18504732e+00 -8.18088398e-01 -9.65121885e-01 | -1.18504732e+00 -8.18088398e-01 -9.65121885e-01 21 -9.51958672e+00 2.03643574e+01 -9.63608710e+00 | -9.51958672e+00 2.03643574e+01 -9.63608710e+00 22 1.05918619e-01 -6.62390485e-02 5.61281660e-03 | 1.05918619e-01 -6.62390485e-02 5.61281660e-03 23 -2.44357006e+00 2.27312347e+00 -3.38962443e+00 | -2.44357006e+00 2.27312347e+00 -3.38962443e+00 24 2.20611029e+04 1.38102469e+04 -1.32675281e+04 | 2.20611029e+04 1.38102469e+04 -1.32675281e+04 25 -1.44090462e+01 4.27107650e+00 -1.71347168e+01 | -1.44090462e+01 4.27107650e+00 -1.71347168e+01 26 5.75026199e-02 1.07114660e-01 7.91278272e-03 | 5.75026199e-02 1.07114660e-01 7.91278272e-03 27 -4.96667755e-02 -8.74835845e-02 3.47560918e-02 | -4.96667755e-02 -8.74835845e-02 3.47560918e-02 28 -1.48526014e+00 -1.13777424e+01 9.80485814e-01 | -1.48526014e+00 -1.13777424e+01 9.80485814e-01 29 2.14313424e+01 1.17961088e+01 1.94908959e+01 | 2.14313424e+01 1.17961088e+01 1.94908959e+01 30 2.42560441e+03 -5.67068446e+03 2.75867516e+03 | 2.42560441e+03 -5.67068446e+03 2.75867516e+03 31 1.69616577e-02 -1.93519854e-02 1.50931351e-01 | 1.69616577e-02 -1.93519854e-02 1.50931351e-01 32 -1.19647524e+01 -6.73469635e+00 -2.83204792e+01 | -1.19647524e+01 -6.73469635e+00 -2.83204792e+01 33 6.92926658e+00 3.21191443e+00 2.66380336e+01 | 6.92926658e+00 3.21191443e+00 2.66380336e+01 34 3.80845057e+00 3.01352072e+00 -1.54084171e+00 | 3.80845057e+00 3.01352072e+00 -1.54084171e+00 35 -2.61949682e+02 2.68265530e+02 -1.31787565e+02 | -2.61949682e+02 2.68265530e+02 -1.31787565e+02 36 1.56239931e+00 -5.94090859e-01 1.90429884e+00 | 1.56239931e+00 -5.94090859e-01 1.90429884e+00 37 -1.75079559e+00 -1.51301181e+00 2.13670665e+00 | -1.75079559e+00 -1.51301181e+00 2.13670665e+00 38 -4.98855010e-01 1.29161977e+00 1.31337391e+00 | -4.98855010e-01 1.29161977e+00 1.31337391e+00 39 -1.37687937e+00 -1.40825600e+00 1.57934349e+00 | -1.37687937e+00 -1.40825600e+00 1.57934349e+00 40 8.51557965e+00 -1.73559440e+01 2.26733808e+01 | 8.51557965e+00 -1.73559440e+01 2.26733808e+01 41 -1.59108056e+02 2.08487846e+02 -2.94216184e+02 | -1.59108056e+02 2.08487846e+02 -2.94216184e+02 42 -2.90260289e+03 3.70734738e+02 8.78588528e+02 | -2.90260289e+03 3.70734738e+02 8.78588528e+02 43 -4.93611465e+02 1.73352067e+03 2.31135578e+03 | -4.93611465e+02 1.73352067e+03 2.31135578e+03 44 1.57812195e+02 -2.09821964e+02 2.92918023e+02 | 1.57812195e+02 -2.09821964e+02 2.92918023e+02 45 1.20013872e+00 1.58889849e+00 1.15042104e+00 | 1.20013872e+00 1.58889849e+00 1.15042104e+00 46 2.60557123e+02 -2.69583007e+02 1.33565498e+02 | 2.60557123e+02 -2.69583007e+02 1.33565498e+02 47 -7.46540118e+00 -6.79333216e+00 3.87934951e+00 | -7.46540118e+00 -6.79333216e+00 3.87934951e+00 48 -2.56075211e+03 -6.01565148e+02 -9.63109654e+02 | -2.56075211e+03 -6.01565148e+02 -9.63109654e+02 49 2.54049955e+03 5.61382646e+02 9.63267601e+02 | 2.54049955e+03 5.61382646e+02 9.63267601e+02 50 -1.45381827e+01 -5.60759685e+00 -8.77273115e+00 | -1.45381827e+01 -5.60759685e+00 -8.77273115e+00 51 3.57728642e+01 4.69902041e+01 1.02486279e+01 | 3.57728642e+01 4.69902041e+01 1.02486279e+01 52 4.39270757e-01 6.03480532e-01 1.67444390e+00 | 4.39270757e-01 6.03480532e-01 1.67444390e+00 53 -1.08637910e+01 -1.10707555e+01 1.31971692e+01 | -1.08637910e+01 -1.10707555e+01 1.31971692e+01 54 -7.37371972e+00 -3.28895894e+00 -6.52212482e+00 | -7.37371972e+00 -3.28895894e+00 -6.52212482e+00 55 7.57741567e+00 3.12014860e+00 6.34032408e+00 | 7.57741567e+00 3.12014860e+00 6.34032408e+00 56 -9.52655861e+01 -1.48951297e+02 -1.29991172e+02 | -9.52655861e+01 -1.48951297e+02 -1.29991172e+02 57 8.64759458e+01 1.29714992e+02 1.42198575e+02 | 8.64759458e+01 1.29714992e+02 1.42198575e+02 58 8.25149639e+00 6.07264890e+00 -2.59737316e+00 | 8.25149639e+00 6.07264890e+00 -2.59737316e+00 59 2.28820260e-02 6.32629900e-03 1.80661974e-02 | 2.28820260e-02 6.32629900e-03 1.80661974e-02 60 7.25048107e+00 6.65542710e+00 -4.05865564e+00 | 7.25048107e+00 6.65542710e+00 -4.05865564e+00 61 8.88362701e-02 2.63357089e-01 5.69146335e-02 | 8.88362701e-02 2.63357089e-01 5.69146335e-02 62 8.26948860e+00 -4.45096270e+00 -2.19686226e+01 | 8.26948860e+00 -4.45096270e+00 -2.19686226e+01 63 4.15304878e+00 1.65351198e+01 1.21285921e+01 | 4.15304878e+00 1.65351198e+01 1.21285921e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ho (Configuration in file "config-Ho.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [45, 25, 55, 32, 46, 36, 35, 44, 18, 16, 52, 23, 21, 29, 17, 26, 9, 14, 8, 37, 43, 12, 27, 11, 50, 1, 15, 22, 34, 13, 59, 56, 3, 61, 28, 6, 5, 19, 51, 48, 57, 53, 49, 20, 7, 0, 4, 63, 39, 42, 24, 38, 10, 41, 58, 2, 31, 40, 54, 30, 62, 33, 60, 47] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1779072.4124307127 V(r_1,...,r_N) = 1779072.4124307097 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.51427094e+04 -3.41676106e+04 -1.34884116e+04 | -3.51427094e+04 -3.41676106e+04 -1.34884116e+04 1 2.94662702e+05 -2.85135907e+05 -1.73916118e+05 | 2.94662702e+05 -2.85135907e+05 -1.73916118e+05 2 1.17685343e+05 3.51255278e+04 -5.29428061e+04 | 1.17685343e+05 3.51255278e+04 -5.29428061e+04 3 -9.29347546e+02 -5.69265542e+03 -1.02197327e+04 | -9.29347546e+02 -5.69265542e+03 -1.02197327e+04 4 -3.70959828e+03 -3.60109714e+03 -2.89012758e+03 | -3.70959828e+03 -3.60109714e+03 -2.89012758e+03 5 -1.11416928e+05 1.20718041e+05 -2.35094464e+05 | -1.11416928e+05 1.20718041e+05 -2.35094464e+05 6 -3.78082613e+05 2.83783445e+05 2.39305584e+05 | -3.78082613e+05 2.83783445e+05 2.39305584e+05 7 -5.23303178e+03 -4.50603551e+02 -5.55635169e+03 | -5.23303178e+03 -4.50603551e+02 -5.55635169e+03 8 -7.32106033e+02 -1.01703669e+03 -4.56876471e+02 | -7.32106033e+02 -1.01703669e+03 -4.56876471e+02 9 -4.86873067e+05 -4.04043901e+05 5.86297744e+05 | -4.86873067e+05 -4.04043901e+05 5.86297744e+05 10 4.83608630e+05 4.02582293e+05 -5.91875938e+05 | 4.83608630e+05 4.02582293e+05 -5.91875938e+05 11 4.77830674e+03 2.03219883e+03 4.86036365e+03 | 4.77830674e+03 2.03219883e+03 4.86036365e+03 12 -9.51850370e+02 -1.00063204e+03 -4.29046396e+02 | -9.51850370e+02 -1.00063204e+03 -4.29046396e+02 13 1.19050268e+06 -1.06826931e+06 -2.89358146e+06 | 1.19050268e+06 -1.06826931e+06 -2.89358146e+06 14 -1.51609164e+05 -1.50817134e+05 -1.26327187e+05 | -1.51609164e+05 -1.50817134e+05 -1.26327187e+05 15 1.57703844e+05 1.58084969e+05 1.18568852e+05 | 1.57703844e+05 1.58084969e+05 1.18568852e+05 16 -2.48863567e+03 -1.83874910e+03 -1.57129444e+03 | -2.48863567e+03 -1.83874910e+03 -1.57129444e+03 17 8.22293121e+03 -6.12101382e+04 5.71740791e+04 | 8.22293121e+03 -6.12101382e+04 5.71740791e+04 18 -6.25748412e+03 6.35137729e+04 -5.61055882e+04 | -6.25748412e+03 6.35137729e+04 -5.61055882e+04 19 -2.49408786e+04 2.20829473e+04 -2.17577847e+04 | -2.49408786e+04 2.20829473e+04 -2.17577847e+04 20 -2.56735804e+05 -4.52642052e+05 -3.61105418e+04 | -2.56735804e+05 -4.52642052e+05 -3.61105418e+04 21 2.73508309e+05 4.29894450e+05 2.08738135e+04 | 2.73508309e+05 4.29894450e+05 2.08738135e+04 22 -2.62708561e+02 8.62514333e+01 8.56786919e+01 | -2.62708561e+02 8.62514333e+01 8.56786919e+01 23 -1.80714973e+03 2.41572791e+03 -5.77876139e+02 | -1.80714973e+03 2.41572791e+03 -5.77876139e+02 24 3.22351474e+03 -6.04592593e+02 -8.29997768e+03 | 3.22351474e+03 -6.04592593e+02 -8.29997768e+03 25 5.24497240e+03 -3.87982928e+03 -1.19022411e+03 | 5.24497240e+03 -3.87982928e+03 -1.19022411e+03 26 -5.66864837e+05 -7.09117032e+05 -1.69997236e+06 | -5.66864837e+05 -7.09117032e+05 -1.69997236e+06 27 5.67018459e+05 7.09140418e+05 1.69986068e+06 | 5.67018459e+05 7.09140418e+05 1.69986068e+06 28 -9.03649932e+04 -8.26102891e+04 -8.22504705e+04 | -9.03649932e+04 -8.26102891e+04 -8.22504705e+04 29 1.09992945e+05 3.01634523e+04 5.88270780e+04 | 1.09992945e+05 3.01634523e+04 5.88270780e+04 30 2.47932420e+04 -1.41354015e+04 2.35674982e+04 | 2.47932420e+04 -1.41354015e+04 2.35674982e+04 31 -4.15747206e+03 9.06822994e+03 -3.84442218e+03 | -4.15747206e+03 9.06822994e+03 -3.84442218e+03 32 -2.87521265e+06 -2.18051424e+06 -1.34120756e+06 | -2.87521265e+06 -2.18051424e+06 -1.34120756e+06 33 2.88040134e+06 2.17404168e+06 1.33240087e+06 | 2.88040134e+06 2.17404168e+06 1.33240087e+06 34 -5.40260502e+03 9.27799085e+03 8.20676779e+03 | -5.40260502e+03 9.27799085e+03 8.20676779e+03 35 -4.60064187e+04 -1.07105332e+04 1.76981045e+04 | -4.60064187e+04 -1.07105332e+04 1.76981045e+04 36 9.23595208e+01 -6.33140302e+02 3.28866667e+02 | 9.23595208e+01 -6.33140302e+02 3.28866667e+02 37 -1.31339149e+04 -1.28652112e+04 1.77132191e+04 | -1.31339149e+04 -1.28652112e+04 1.77132191e+04 38 -5.99226319e+03 6.55167602e+03 8.50986201e+03 | -5.99226319e+03 6.55167602e+03 8.50986201e+03 39 -2.65523702e+05 -1.09696647e+06 1.78621318e+06 | -2.65523702e+05 -1.09696647e+06 1.78621318e+06 40 1.06227400e+05 -1.48544965e+05 2.40017545e+05 | 1.06227400e+05 -1.48544965e+05 2.40017545e+05 41 1.18915748e+04 8.48163017e+03 1.63513037e+03 | 1.18915748e+04 8.48163017e+03 1.63513037e+03 42 -1.18755806e+06 1.06930274e+06 2.89365634e+06 | -1.18755806e+06 1.06930274e+06 2.89365634e+06 43 6.53011542e+03 -8.85140104e+03 -1.27870097e+04 | 6.53011542e+03 -8.85140104e+03 -1.27870097e+04 44 -5.83279600e+05 -2.25360385e+05 1.31940309e+05 | -5.83279600e+05 -2.25360385e+05 1.31940309e+05 45 5.83326626e+05 2.25322954e+05 -1.31912434e+05 | 5.83326626e+05 2.25322954e+05 -1.31912434e+05 46 1.26575415e+04 1.28403967e+04 -1.71522871e+04 | 1.26575415e+04 1.28403967e+04 -1.71522871e+04 47 -4.54764043e+02 -4.39284719e+02 7.03390001e+02 | -4.54764043e+02 -4.39284719e+02 7.03390001e+02 48 -4.20938893e+03 1.62436965e+03 2.86456633e+03 | -4.20938893e+03 1.62436965e+03 2.86456633e+03 49 1.64680043e+03 -2.81187684e+03 -2.84106680e+03 | 1.64680043e+03 -2.81187684e+03 -2.84106680e+03 50 -2.01262629e+04 2.51849697e+04 3.20591129e+04 | -2.01262629e+04 2.51849697e+04 3.20591129e+04 51 -1.16970349e+02 4.35969143e+02 -1.10450072e+02 | -1.16970349e+02 4.35969143e+02 -1.10450072e+02 52 2.63259268e+05 1.09684054e+06 -1.78306850e+06 | 2.63259268e+05 1.09684054e+06 -1.78306850e+06 53 -1.81519963e+04 -7.46605385e+03 2.17635797e+04 | -1.81519963e+04 -7.46605385e+03 2.17635797e+04 54 -1.43115930e+04 -9.28167621e+03 -3.61368379e+03 | -1.43115930e+04 -9.28167621e+03 -3.61368379e+03 55 1.25750793e+04 1.36265833e+04 6.96159503e+03 | 1.25750793e+04 1.36265833e+04 6.96159503e+03 56 4.22555372e+04 -2.38122419e+03 -2.53209883e+04 | 4.22555372e+04 -2.38122419e+03 -2.53209883e+04 57 7.49087113e+03 1.21906805e+04 4.03504979e+03 | 7.49087113e+03 1.21906805e+04 4.03504979e+03 58 -1.31023330e+04 4.45875545e+04 2.75247962e+04 | -1.31023330e+04 4.45875545e+04 2.75247962e+04 59 1.27701088e+02 6.60706122e+01 4.61515642e+01 | 1.27701088e+02 6.60706122e+01 4.61515642e+01 60 -1.01046816e+05 -5.52808742e+04 -1.39198759e+05 | -1.01046816e+05 -5.52808742e+04 -1.39198759e+05 61 9.54292284e+04 6.49460872e+04 1.51770296e+05 | 9.54292284e+04 6.49460872e+04 1.51770296e+05 62 -1.47653798e+05 -1.30508597e+05 -9.77295883e+04 | -1.47653798e+05 -1.30508597e+05 -9.77295883e+04 63 1.64986186e+05 1.38836291e+05 7.79312711e+04 | 1.64986186e+05 1.38836291e+05 7.79312711e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hs (Configuration in file "config-Hs.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [42, 8, 4, 63, 2, 7, 55, 5, 1, 58, 45, 20, 32, 59, 56, 23, 34, 25, 62, 60, 11, 61, 41, 15, 49, 17, 29, 50, 33, 26, 51, 54, 12, 28, 16, 40, 53, 43, 48, 52, 35, 22, 0, 37, 57, 10, 47, 46, 38, 24, 27, 30, 39, 36, 31, 6, 14, 44, 9, 13, 19, 21, 18, 3] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 271355.0640003527 V(r_1,...,r_N) = 271355.06400035287 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.52490714e+01 -1.55088381e+00 -2.40947586e+01 | -1.52490714e+01 -1.55088381e+00 -2.40947586e+01 1 -4.51675868e+05 8.77651480e+05 -2.52491610e+05 | -4.51675868e+05 8.77651480e+05 -2.52491610e+05 2 3.30268366e+00 -4.74272000e-01 1.09568523e+01 | 3.30268366e+00 -4.74272000e-01 1.09568523e+01 3 -1.35474748e+05 2.13532834e+05 -1.54842077e+05 | -1.35474748e+05 2.13532834e+05 -1.54842077e+05 4 4.51714931e+05 -8.77636156e+05 2.52522217e+05 | 4.51714931e+05 -8.77636156e+05 2.52522217e+05 5 -1.10178320e+02 4.30378455e+01 -1.57842045e+01 | -1.10178320e+02 4.30378455e+01 -1.57842045e+01 6 2.04024876e+00 7.08460083e+00 6.36967848e+00 | 2.04024876e+00 7.08460083e+00 6.36967848e+00 7 -1.92212350e+05 4.22525305e+04 -3.07178007e+04 | -1.92212350e+05 4.22525305e+04 -3.07178007e+04 8 -4.54931108e+00 6.64758793e+00 8.29849527e+00 | -4.54931108e+00 6.64758793e+00 8.29849527e+00 9 -3.28595096e+01 2.85738604e+01 -2.97810029e+01 | -3.28595096e+01 2.85738604e+01 -2.97810029e+01 10 -1.04646724e+03 -1.52355535e+03 -1.23354260e+03 | -1.04646724e+03 -1.52355535e+03 -1.23354260e+03 11 1.03351348e+03 1.52915877e+03 1.24102048e+03 | 1.03351348e+03 1.52915877e+03 1.24102048e+03 12 -1.12770841e+03 -1.38027520e+03 -1.72373971e+03 | -1.12770841e+03 -1.38027520e+03 -1.72373971e+03 13 1.21689107e+03 1.34840527e+03 1.71246261e+03 | 1.21689107e+03 1.34840527e+03 1.71246261e+03 14 1.34652736e+05 -2.14694491e+05 1.53381173e+05 | 1.34652736e+05 -2.14694491e+05 1.53381173e+05 15 7.90764551e+02 6.46649387e+02 1.09536666e+03 | 7.90764551e+02 6.46649387e+02 1.09536666e+03 16 -3.62722795e+01 -2.59451160e+01 -4.97404345e+01 | -3.62722795e+01 -2.59451160e+01 -4.97404345e+01 17 1.32792913e+04 -1.45289949e+04 -6.11934867e+03 | 1.32792913e+04 -1.45289949e+04 -6.11934867e+03 18 -2.09212566e+04 -2.32131879e+04 -1.88030656e+04 | -2.09212566e+04 -2.32131879e+04 -1.88030656e+04 19 2.08815029e+04 2.32057414e+04 1.87572664e+04 | 2.08815029e+04 2.32057414e+04 1.87572664e+04 20 7.46851830e+04 6.73222955e+04 -8.56829992e+04 | 7.46851830e+04 6.73222955e+04 -8.56829992e+04 21 3.23770911e+03 -4.24887594e+03 -3.98882721e+03 | 3.23770911e+03 -4.24887594e+03 -3.98882721e+03 22 -1.45122420e+04 1.29954867e+04 5.22170818e+03 | -1.45122420e+04 1.29954867e+04 5.22170818e+03 23 1.19525788e+03 1.63848265e+03 8.04208613e+02 | 1.19525788e+03 1.63848265e+03 8.04208613e+02 24 -2.75828281e+01 -1.61586772e+01 -1.39483245e+02 | -2.75828281e+01 -1.61586772e+01 -1.39483245e+02 25 -3.39599870e+03 -1.03587276e+03 -1.66484845e+03 | -3.39599870e+03 -1.03587276e+03 -1.66484845e+03 26 1.50528004e+03 2.09762678e+03 -2.86906874e+03 | 1.50528004e+03 2.09762678e+03 -2.86906874e+03 27 1.05311854e+01 1.00244223e+01 1.61041530e+01 | 1.05311854e+01 1.00244223e+01 1.61041530e+01 28 1.96549860e+03 -9.75762441e+02 4.53455616e+03 | 1.96549860e+03 -9.75762441e+02 4.53455616e+03 29 1.22390097e+05 -9.13988801e+04 -1.41474877e+05 | 1.22390097e+05 -9.13988801e+04 -1.41474877e+05 30 -1.47908669e+04 -1.85635673e+04 -2.82438051e+04 | -1.47908669e+04 -1.85635673e+04 -2.82438051e+04 31 1.48264131e+04 1.85453467e+04 2.82952861e+04 | 1.48264131e+04 1.85453467e+04 2.82952861e+04 32 -1.35465777e+02 -1.44968766e+02 -4.21896023e+02 | -1.35465777e+02 -1.44968766e+02 -4.21896023e+02 33 -4.49836683e+02 9.40589388e+02 -2.89805429e+02 | -4.49836683e+02 9.40589388e+02 -2.89805429e+02 34 1.15481895e+05 -1.10600892e+05 1.15128043e+05 | 1.15481895e+05 -1.10600892e+05 1.15128043e+05 35 1.91572271e+03 1.03625507e+03 1.40388141e+03 | 1.91572271e+03 1.03625507e+03 1.40388141e+03 36 6.75684180e+02 -9.13409192e+02 6.80805963e+02 | 6.75684180e+02 -9.13409192e+02 6.80805963e+02 37 -5.56321458e+03 -6.21924490e+03 7.01729334e+03 | -5.56321458e+03 -6.21924490e+03 7.01729334e+03 38 -7.85688511e+01 1.33489099e+02 -2.61600805e+00 | -7.85688511e+01 1.33489099e+02 -2.61600805e+00 39 -1.17626086e+02 -1.10334754e+02 2.22526609e+02 | -1.17626086e+02 -1.10334754e+02 2.22526609e+02 40 -1.94093774e+02 -2.92380712e+02 -4.15233720e+02 | -1.94093774e+02 -2.92380712e+02 -4.15233720e+02 41 -4.48565449e+03 5.62582359e+03 -8.09790265e+03 | -4.48565449e+03 5.62582359e+03 -8.09790265e+03 42 -1.31817888e+03 -1.44517909e+03 -1.46666739e+03 | -1.31817888e+03 -1.44517909e+03 -1.46666739e+03 43 1.98060933e+03 4.90807971e+02 -7.91088461e+02 | 1.98060933e+03 4.90807971e+02 -7.91088461e+02 44 4.38002925e+03 -5.55765886e+03 8.40179301e+03 | 4.38002925e+03 -5.55765886e+03 8.40179301e+03 45 3.04524849e+02 7.96443102e+01 2.24648857e+02 | 3.04524849e+02 7.96443102e+01 2.24648857e+02 46 3.02935963e+03 4.43853379e+03 -9.16289039e+03 | 3.02935963e+03 4.43853379e+03 -9.16289039e+03 47 2.41730619e+03 1.67533570e+03 2.20875020e+03 | 2.41730619e+03 1.67533570e+03 2.20875020e+03 48 -7.06750382e+02 -2.03604604e+03 -1.23307768e+03 | -7.06750382e+02 -2.03604604e+03 -1.23307768e+03 49 -6.84560650e+03 -9.81994436e+04 -6.50191995e+04 | -6.84560650e+03 -9.81994436e+04 -6.50191995e+04 50 -3.18100131e+03 4.18067478e+03 4.08501375e+03 | -3.18100131e+03 4.18067478e+03 4.08501375e+03 51 -2.70361644e+04 1.11464293e+04 -7.12114930e+03 | -2.70361644e+04 1.11464293e+04 -7.12114930e+03 52 -3.10047220e+01 -2.99874875e+01 -3.80454679e+02 | -3.10047220e+01 -2.99874875e+01 -3.80454679e+02 53 -1.13977211e+01 -7.50612997e+01 3.87417708e+02 | -1.13977211e+01 -7.50612997e+01 3.87417708e+02 54 7.77209472e+03 9.73491123e+04 6.42067795e+04 | 7.77209472e+03 9.73491123e+04 6.42067795e+04 55 -1.93060253e+02 2.87164795e+03 2.04025322e+03 | -1.93060253e+02 2.87164795e+03 2.04025322e+03 56 -8.86918237e+04 -2.41955437e+05 -3.87855594e+05 | -8.86918237e+04 -2.41955437e+05 -3.87855594e+05 57 8.87880803e+04 2.42261625e+05 3.88173579e+05 | 8.87880803e+04 2.42261625e+05 3.88173579e+05 58 -1.22476748e+05 9.13470823e+04 1.40968767e+05 | -1.22476748e+05 9.13470823e+04 1.40968767e+05 59 9.98954814e+01 5.42572142e+01 5.27178998e+02 | 9.98954814e+01 5.42572142e+01 5.27178998e+02 60 -2.34032482e+03 -1.21241407e+03 2.51647199e+02 | -2.34032482e+03 -1.21241407e+03 2.51647199e+02 61 1.81161180e+03 2.42326127e+03 1.87383893e+03 | 1.81161180e+03 2.42326127e+03 1.87383893e+03 62 2.38559877e+04 -1.40796903e+04 2.43558268e+03 | 2.38559877e+04 -1.40796903e+04 2.43558268e+03 63 3.33697427e+03 3.19992108e+03 4.52727396e+03 | 3.33697427e+03 3.19992108e+03 4.52727396e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = I (Configuration in file "config-I.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [6, 34, 49, 15, 22, 28, 0, 48, 59, 12, 51, 14, 9, 46, 11, 3, 37, 58, 42, 50, 40, 33, 4, 63, 53, 32, 47, 44, 5, 60, 35, 38, 25, 21, 1, 30, 61, 16, 31, 41, 20, 39, 18, 62, 27, 57, 13, 26, 7, 2, 19, 10, 56, 24, 55, 54, 52, 45, 17, 8, 29, 36, 43, 23] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 53085.6216049811 V(r_1,...,r_N) = 53085.62160498112 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.00694091e+03 -5.65809569e+03 -4.28930731e+03 | -6.00694091e+03 -5.65809569e+03 -4.28930731e+03 1 3.87262929e+03 4.76431476e+03 5.21198772e+03 | 3.87262929e+03 4.76431476e+03 5.21198772e+03 2 2.11873360e+03 9.10659207e+02 -9.17037266e+02 | 2.11873360e+03 9.10659207e+02 -9.17037266e+02 3 -4.96771575e+03 7.58870893e+03 -7.33136258e+03 | -4.96771575e+03 7.58870893e+03 -7.33136258e+03 4 -4.81058964e+02 -2.89105812e+02 -3.33338859e+02 | -4.81058964e+02 -2.89105812e+02 -3.33338859e+02 5 -4.20206747e+03 7.41807989e+03 -6.79822231e+03 | -4.20206747e+03 7.41807989e+03 -6.79822231e+03 6 -3.70515121e+01 -2.79577455e+01 -2.02646529e+01 | -3.70515121e+01 -2.79577455e+01 -2.02646529e+01 7 -1.01620141e+03 -7.38026320e+02 8.78948978e+02 | -1.01620141e+03 -7.38026320e+02 8.78948978e+02 8 -1.09337469e+03 -1.63812874e+03 -4.20368146e+02 | -1.09337469e+03 -1.63812874e+03 -4.20368146e+02 9 1.21235825e+03 1.50553623e+03 1.86893564e+02 | 1.21235825e+03 1.50553623e+03 1.86893564e+02 10 -6.35153364e+03 -5.14213475e+03 -1.42386231e+04 | -6.35153364e+03 -5.14213475e+03 -1.42386231e+04 11 6.36073257e+03 5.12941177e+03 1.42283582e+04 | 6.36073257e+03 5.12941177e+03 1.42283582e+04 12 -1.28362347e+05 -7.14917150e+04 -6.48391092e+04 | -1.28362347e+05 -7.14917150e+04 -6.48391092e+04 13 1.28357690e+05 7.14970107e+04 6.48399442e+04 | 1.28357690e+05 7.14970107e+04 6.48399442e+04 14 5.12717729e+03 -6.75795236e+03 6.94478233e+03 | 5.12717729e+03 -6.75795236e+03 6.94478233e+03 15 -2.67220059e+02 -3.14948156e+02 2.60486062e+02 | -2.67220059e+02 -3.14948156e+02 2.60486062e+02 16 -1.84071054e+02 -1.50810950e+02 -1.06980052e+02 | -1.84071054e+02 -1.50810950e+02 -1.06980052e+02 17 -1.09662697e+02 2.80107418e+02 -4.26773753e+01 | -1.09662697e+02 2.80107418e+02 -4.26773753e+01 18 -7.64924047e+00 3.22023323e+01 -1.19638385e+02 | -7.64924047e+00 3.22023323e+01 -1.19638385e+02 19 2.91056261e+01 4.33491933e+01 -3.83764157e+00 | 2.91056261e+01 4.33491933e+01 -3.83764157e+00 20 1.35388419e+03 5.46208312e+02 -6.39534276e+02 | 1.35388419e+03 5.46208312e+02 -6.39534276e+02 21 -5.35875229e+01 1.76014893e+01 4.12713636e+00 | -5.35875229e+01 1.76014893e+01 4.12713636e+00 22 -1.06307903e+04 -1.36653020e+04 -1.23829875e+04 | -1.06307903e+04 -1.36653020e+04 -1.23829875e+04 23 1.06156248e+04 1.36821826e+04 1.23955982e+04 | 1.06156248e+04 1.36821826e+04 1.23955982e+04 24 -5.12805542e+00 2.66990528e+00 -3.46172574e+00 | -5.12805542e+00 2.66990528e+00 -3.46172574e+00 25 1.25602284e+01 -6.39696798e+01 1.75087997e+01 | 1.25602284e+01 -6.39696798e+01 1.75087997e+01 26 7.37992102e+01 5.57166171e+01 -8.46861799e+01 | 7.37992102e+01 5.57166171e+01 -8.46861799e+01 27 9.90446232e+00 -2.44190468e+00 -8.12060801e+00 | 9.90446232e+00 -2.44190468e+00 -8.12060801e+00 28 2.85174638e+02 3.43656197e+02 -2.76204857e+02 | 2.85174638e+02 3.43656197e+02 -2.76204857e+02 29 5.93586858e+01 -5.33502015e+01 -4.65288859e+01 | 5.93586858e+01 -5.33502015e+01 -4.65288859e+01 30 -6.18432675e+01 1.58395045e+01 6.01663438e+01 | -6.18432675e+01 1.58395045e+01 6.01663438e+01 31 -6.56639342e+01 5.73674602e+01 -6.96136059e+01 | -6.56639342e+01 5.73674602e+01 -6.96136059e+01 32 3.00638175e+00 2.87379789e+00 1.35992720e+00 | 3.00638175e+00 2.87379789e+00 1.35992720e+00 33 1.22850583e+05 -1.68241406e+04 -4.86694780e+04 | 1.22850583e+05 -1.68241406e+04 -4.86694780e+04 34 2.88873824e+01 1.41159115e+01 -6.50955790e+01 | 2.88873824e+01 1.41159115e+01 -6.50955790e+01 35 4.91439872e+02 -1.80958157e+03 -2.47367318e+03 | 4.91439872e+02 -1.80958157e+03 -2.47367318e+03 36 2.31488972e+02 -2.13457905e+03 1.05394640e+03 | 2.31488972e+02 -2.13457905e+03 1.05394640e+03 37 -1.91757024e+03 -1.86406350e+03 1.53076384e+03 | -1.91757024e+03 -1.86406350e+03 1.53076384e+03 38 -1.23210826e+05 1.88815925e+04 4.76131742e+04 | -1.23210826e+05 1.88815925e+04 4.76131742e+04 39 -2.69992467e+02 -2.98171930e+02 2.22634229e+02 | -2.69992467e+02 -2.98171930e+02 2.22634229e+02 40 4.18917882e+03 -8.02297174e+03 7.45215443e+03 | 4.18917882e+03 -8.02297174e+03 7.45215443e+03 41 -2.28089368e+01 -8.52566336e+01 2.81314536e+02 | -2.28089368e+01 -8.52566336e+01 2.81314536e+02 42 -2.33201174e+02 1.22137799e+02 -5.36767108e+01 | -2.33201174e+02 1.22137799e+02 -5.36767108e+01 43 3.94258969e+02 1.26482159e+02 5.04378870e+00 | 3.94258969e+02 1.26482159e+02 5.04378870e+00 44 -7.24049189e+02 -7.48231303e+02 -1.02529474e+03 | -7.24049189e+02 -7.48231303e+02 -1.02529474e+03 45 8.02856076e+02 7.38807687e+02 1.08805940e+03 | 8.02856076e+02 7.38807687e+02 1.08805940e+03 46 1.81093446e+03 1.19578654e+03 -1.35395772e+03 | 1.81093446e+03 1.19578654e+03 -1.35395772e+03 47 6.04513299e+02 2.92973482e+02 2.37684147e+02 | 6.04513299e+02 2.92973482e+02 2.37684147e+02 48 -3.23790798e+02 -2.14596636e+02 -2.02768483e+02 | -3.23790798e+02 -2.14596636e+02 -2.02768483e+02 49 1.56959818e+02 -1.62756077e+02 3.35094778e+02 | 1.56959818e+02 -1.62756077e+02 3.35094778e+02 50 -1.69282322e+04 -3.78853283e+03 -1.15894516e+04 | -1.69282322e+04 -3.78853283e+03 -1.15894516e+04 51 1.70901456e+04 4.16706778e+03 1.14731095e+04 | 1.70901456e+04 4.16706778e+03 1.14731095e+04 52 -2.70926017e+04 -3.50090569e+04 -9.31431704e+03 | -2.70926017e+04 -3.50090569e+04 -9.31431704e+03 53 2.56795292e+04 3.72292128e+04 1.14687602e+04 | 2.56795292e+04 3.72292128e+04 1.14687602e+04 54 -1.33422335e+02 -9.27220501e+01 -1.16794949e+02 | -1.33422335e+02 -9.27220501e+01 -1.16794949e+02 55 1.33711830e+02 9.39183492e+01 1.16261364e+02 | 1.33711830e+02 9.39183492e+01 1.16261364e+02 56 1.32443240e+02 -1.27355109e+01 -1.31399383e+01 | 1.32443240e+02 -1.27355109e+01 -1.31399383e+01 57 -8.68978508e+02 -7.26296762e+02 3.04063876e+02 | -8.68978508e+02 -7.26296762e+02 3.04063876e+02 58 -1.53205079e+03 -3.36361488e+02 -1.65643769e+03 | -1.53205079e+03 -3.36361488e+02 -1.65643769e+03 59 2.48277421e+03 1.05660823e+03 1.36915146e+03 | 2.48277421e+03 1.05660823e+03 1.36915146e+03 60 -5.89038266e+03 -6.49997448e+03 -4.40518918e+03 | -5.89038266e+03 -6.49997448e+03 -4.40518918e+03 61 5.88419626e+03 6.50165464e+03 4.39879670e+03 | 5.88419626e+03 6.50165464e+03 4.39879670e+03 62 5.08504008e+02 2.35552309e+02 -1.18686778e+02 | 5.08504008e+02 2.35552309e+02 -1.18686778e+02 63 8.76702293e+01 7.45618685e+01 4.96917954e+01 | 8.76702293e+01 7.45618685e+01 4.96917954e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = In (Configuration in file "config-In.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [41, 57, 45, 61, 43, 48, 12, 24, 30, 53, 32, 40, 6, 36, 55, 19, 46, 59, 37, 15, 50, 47, 54, 28, 7, 26, 25, 58, 23, 42, 8, 51, 10, 38, 52, 44, 13, 18, 33, 60, 11, 0, 29, 4, 35, 2, 16, 21, 5, 63, 20, 31, 34, 9, 22, 14, 62, 1, 27, 17, 39, 3, 56, 49] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 25848.4760945058 V(r_1,...,r_N) = 25848.47609450584 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.09811358e+04 -5.48085274e+03 -7.41278131e+03 | -1.09811358e+04 -5.48085274e+03 -7.41278131e+03 1 4.15006152e+03 8.62047774e+03 3.39850326e+03 | 4.15006152e+03 8.62047774e+03 3.39850326e+03 2 -3.28253012e+03 -2.05298245e+03 -3.33856069e+03 | -3.28253012e+03 -2.05298245e+03 -3.33856069e+03 3 5.28191239e+03 2.43135325e+03 1.75657218e+03 | 5.28191239e+03 2.43135325e+03 1.75657218e+03 4 6.96791964e+03 -4.05043814e+03 3.86143550e+03 | 6.96791964e+03 -4.05043814e+03 3.86143550e+03 5 -6.50412706e+01 2.19139247e+01 6.37440268e+01 | -6.50412706e+01 2.19139247e+01 6.37440268e+01 6 -2.15448238e+03 2.93113854e+02 1.60252150e+03 | -2.15448238e+03 2.93113854e+02 1.60252150e+03 7 4.57385424e+01 4.65554788e+01 8.43357611e+01 | 4.57385424e+01 4.65554788e+01 8.43357611e+01 8 -2.27635553e+01 -3.85082208e+01 -5.36056785e+01 | -2.27635553e+01 -3.85082208e+01 -5.36056785e+01 9 6.88308946e+03 -7.71951295e+03 -3.60903488e+03 | 6.88308946e+03 -7.71951295e+03 -3.60903488e+03 10 -3.27812033e+01 -4.03849315e+01 -7.27495728e+01 | -3.27812033e+01 -4.03849315e+01 -7.27495728e+01 11 7.37443949e+01 2.11633503e+01 3.04461303e+01 | 7.37443949e+01 2.11633503e+01 3.04461303e+01 12 -4.90055561e+01 -1.66635847e+02 -7.74543456e+01 | -4.90055561e+01 -1.66635847e+02 -7.74543456e+01 13 5.84590893e+02 -1.54019607e+02 -7.95335413e+02 | 5.84590893e+02 -1.54019607e+02 -7.95335413e+02 14 -6.98850823e+03 7.46823863e+03 3.50167309e+03 | -6.98850823e+03 7.46823863e+03 3.50167309e+03 15 1.94710095e+02 1.99865575e+02 2.72367803e+02 | 1.94710095e+02 1.99865575e+02 2.72367803e+02 16 -1.58627152e+02 2.38677745e+02 -1.91740844e+02 | -1.58627152e+02 2.38677745e+02 -1.91740844e+02 17 -2.48358186e+02 -1.01733246e+02 -3.78479459e+02 | -2.48358186e+02 -1.01733246e+02 -3.78479459e+02 18 -3.24045980e+03 -1.01380857e+03 -1.18319900e+03 | -3.24045980e+03 -1.01380857e+03 -1.18319900e+03 19 -5.43171474e+03 6.92231272e+03 -9.87917641e+03 | -5.43171474e+03 6.92231272e+03 -9.87917641e+03 20 -5.74858446e+02 -5.71634894e+02 -6.14223471e+02 | -5.74858446e+02 -5.71634894e+02 -6.14223471e+02 21 8.81267600e+02 8.25056582e+01 4.44055770e+02 | 8.81267600e+02 8.25056582e+01 4.44055770e+02 22 -3.69513825e+00 -2.54980382e+00 -1.62515293e+00 | -3.69513825e+00 -2.54980382e+00 -1.62515293e+00 23 -8.84823651e+02 1.48918983e+03 -5.40819358e+02 | -8.84823651e+02 1.48918983e+03 -5.40819358e+02 24 -5.02642002e+04 -3.86645683e+04 -3.08254308e+04 | -5.02642002e+04 -3.86645683e+04 -3.08254308e+04 25 5.01252315e+04 3.87283931e+04 3.06978466e+04 | 5.01252315e+04 3.87283931e+04 3.06978466e+04 26 -7.85031406e+02 -2.30386620e+03 1.02616238e+02 | -7.85031406e+02 -2.30386620e+03 1.02616238e+02 27 8.13003375e+02 2.32253159e+03 -1.05156662e+02 | 8.13003375e+02 2.32253159e+03 -1.05156662e+02 28 -7.28093023e+02 -3.51903242e+02 -3.18070607e+02 | -7.28093023e+02 -3.51903242e+02 -3.18070607e+02 29 8.13625285e+02 2.97230106e+02 4.68476551e+02 | 8.13625285e+02 2.97230106e+02 4.68476551e+02 30 8.66162816e+03 -5.75349488e+03 1.10073043e+04 | 8.66162816e+03 -5.75349488e+03 1.10073043e+04 31 8.97630000e+01 4.21664121e+01 4.61053588e+01 | 8.97630000e+01 4.21664121e+01 4.61053588e+01 32 1.49533776e+00 1.04741698e+00 -5.42263273e+00 | 1.49533776e+00 1.04741698e+00 -5.42263273e+00 33 1.28754226e+04 -1.43118582e+04 -8.91673575e+03 | 1.28754226e+04 -1.43118582e+04 -8.91673575e+03 34 -3.21671588e+02 -1.52959004e+02 -2.09037685e+02 | -3.21671588e+02 -1.52959004e+02 -2.09037685e+02 35 -1.08019931e+04 1.12600010e+04 -2.05858876e+04 | -1.08019931e+04 1.12600010e+04 -2.05858876e+04 36 9.04624270e+00 -2.04141147e+02 -8.52400306e+00 | 9.04624270e+00 -2.04141147e+02 -8.52400306e+00 37 -2.84630960e+01 1.71629995e+02 2.17979991e+01 | -2.84630960e+01 1.71629995e+02 2.17979991e+01 38 -1.28724950e+04 1.43131817e+04 8.91725526e+03 | -1.28724950e+04 1.43131817e+04 8.91725526e+03 39 -1.52681970e+03 -1.24075339e+03 1.70386510e+03 | -1.52681970e+03 -1.24075339e+03 1.70386510e+03 40 -2.36792985e+03 -1.24423864e+03 -2.39665243e+03 | -2.36792985e+03 -1.24423864e+03 -2.39665243e+03 41 2.12776845e+03 1.43107831e+03 2.19618460e+03 | 2.12776845e+03 1.43107831e+03 2.19618460e+03 42 -5.26031071e+02 2.94037672e+02 8.69432529e+02 | -5.26031071e+02 2.94037672e+02 8.69432529e+02 43 9.21025834e+01 6.34271856e+01 -1.94056449e+02 | 9.21025834e+01 6.34271856e+01 -1.94056449e+02 44 -4.85131830e+01 -5.76678529e+02 -5.43384136e+01 | -4.85131830e+01 -5.76678529e+02 -5.43384136e+01 45 3.89675018e+02 3.70563971e+02 3.04267364e+02 | 3.89675018e+02 3.70563971e+02 3.04267364e+02 46 1.11835890e+04 -1.11021390e+04 2.07737839e+04 | 1.11835890e+04 -1.11021390e+04 2.07737839e+04 47 1.09099432e+03 -7.18679037e+03 6.01330957e+01 | 1.09099432e+03 -7.18679037e+03 6.01330957e+01 48 -4.57590288e+01 1.81033657e+01 2.05855859e+01 | -4.57590288e+01 1.81033657e+01 2.05855859e+01 49 -7.22994274e+00 1.37529354e+01 6.25879527e+00 | -7.22994274e+00 1.37529354e+01 6.25879527e+00 50 3.14501433e+02 -9.41967436e+02 9.48907744e+02 | 3.14501433e+02 -9.41967436e+02 9.48907744e+02 51 -4.80331193e+02 5.89650700e+01 -2.90320061e+02 | -4.80331193e+02 5.89650700e+01 -2.90320061e+02 52 1.43594999e+03 1.14776055e+03 -1.85526363e+03 | 1.43594999e+03 1.14776055e+03 -1.85526363e+03 53 8.27280237e+01 1.07483412e+02 1.79638259e+02 | 8.27280237e+01 1.07483412e+02 1.79638259e+02 54 -1.19748655e+03 -1.56163084e+03 -8.95500550e+02 | -1.19748655e+03 -1.56163084e+03 -8.95500550e+02 55 1.19826399e+03 1.56115043e+03 8.94417952e+02 | 1.19826399e+03 1.56115043e+03 8.94417952e+02 56 1.55145816e+02 -2.72417467e+02 -3.98794948e+02 | 1.55145816e+02 -2.72417467e+02 -3.98794948e+02 57 -5.51918827e+02 -5.41147242e+02 9.61595404e+02 | -5.51918827e+02 -5.41147242e+02 9.61595404e+02 58 4.29737115e+02 -1.32309025e+02 -9.38313863e+02 | 4.29737115e+02 -1.32309025e+02 -9.38313863e+02 59 4.15694719e+02 7.91425904e+02 4.76981233e+02 | 4.15694719e+02 7.91425904e+02 4.76981233e+02 60 -1.17994188e+03 7.13891735e+03 1.51380890e+02 | -1.17994188e+03 7.13891735e+03 1.51380890e+02 61 1.22932439e-01 1.79968956e+00 -1.15609068e+00 | 1.22932439e-01 1.79968956e+00 -1.15609068e+00 62 -1.16088098e+03 -1.11399742e+03 -1.85925221e+03 | -1.16088098e+03 -1.11399742e+03 -1.85925221e+03 63 1.64505166e+03 1.07990680e+03 2.18221020e+03 | 1.64505166e+03 1.07990680e+03 2.18221020e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ir (Configuration in file "config-Ir.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [21, 55, 4, 51, 2, 9, 31, 62, 22, 5, 15, 43, 28, 50, 29, 10, 48, 61, 45, 53, 33, 0, 8, 37, 40, 34, 59, 57, 12, 14, 39, 6, 38, 20, 25, 42, 41, 23, 32, 30, 24, 36, 35, 11, 46, 18, 44, 63, 16, 60, 13, 3, 58, 19, 56, 1, 54, 27, 52, 26, 49, 17, 7, 47] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 281612.5418126058 V(r_1,...,r_N) = 281612.54181260586 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.43366811e+03 -1.57567216e+03 -3.81133027e+03 | -2.43366811e+03 -1.57567216e+03 -3.81133027e+03 1 2.27524321e+03 1.67088354e+03 3.50159087e+03 | 2.27524321e+03 1.67088354e+03 3.50159087e+03 2 -2.30219355e+02 1.94167537e+02 -6.61749410e+01 | -2.30219355e+02 1.94167537e+02 -6.61749410e+01 3 -1.12570021e+05 -5.15718254e+04 5.79868362e+04 | -1.12570021e+05 -5.15718254e+04 5.79868362e+04 4 -1.45561835e+02 -8.01898241e+02 -1.38549341e+02 | -1.45561835e+02 -8.01898241e+02 -1.38549341e+02 5 2.47252143e+05 -1.89523077e+05 -2.10853541e+05 | 2.47252143e+05 -1.89523077e+05 -2.10853541e+05 6 -9.44847371e+02 -3.22163833e+02 -8.11410286e+02 | -9.44847371e+02 -3.22163833e+02 -8.11410286e+02 7 -1.49471131e+05 9.59821009e+04 -1.26579815e+05 | -1.49471131e+05 9.59821009e+04 -1.26579815e+05 8 1.63214398e+02 -2.96645985e+02 -2.07808325e+01 | 1.63214398e+02 -2.96645985e+02 -2.07808325e+01 9 -5.88100353e+03 -3.13314453e+04 2.31977618e+04 | -5.88100353e+03 -3.13314453e+04 2.31977618e+04 10 4.33236290e+03 3.37687822e+04 -2.92842187e+04 | 4.33236290e+03 3.37687822e+04 -2.92842187e+04 11 5.11807220e+04 -9.37332674e+04 -9.74951249e+04 | 5.11807220e+04 -9.37332674e+04 -9.74951249e+04 12 1.41005041e+03 -2.55410332e+03 5.94913884e+03 | 1.41005041e+03 -2.55410332e+03 5.94913884e+03 13 1.01379470e+03 -1.20357386e+03 -4.64487062e+02 | 1.01379470e+03 -1.20357386e+03 -4.64487062e+02 14 -1.53477839e+01 -6.36973396e+01 -8.09042789e+00 | -1.53477839e+01 -6.36973396e+01 -8.09042789e+00 15 -1.27133386e+04 1.22353902e+04 -1.12866118e+04 | -1.27133386e+04 1.22353902e+04 -1.12866118e+04 16 -6.75166862e+03 -1.38923822e+04 -9.65230368e+03 | -6.75166862e+03 -1.38923822e+04 -9.65230368e+03 17 -1.50246125e+03 2.78940519e+03 -3.11148932e+04 | -1.50246125e+03 2.78940519e+03 -3.11148932e+04 18 1.39803525e+03 2.98466835e+02 -6.61807934e+02 | 1.39803525e+03 2.98466835e+02 -6.61807934e+02 19 1.74399420e+02 4.12730833e+02 1.73952931e+02 | 1.74399420e+02 4.12730833e+02 1.73952931e+02 20 -8.95291982e+02 2.45000178e+02 4.02308153e+02 | -8.95291982e+02 2.45000178e+02 4.02308153e+02 21 -5.30205268e+03 4.77820609e+03 -3.35158951e+03 | -5.30205268e+03 4.77820609e+03 -3.35158951e+03 22 5.14711351e+03 9.49212997e+03 3.98165051e+04 | 5.14711351e+03 9.49212997e+03 3.98165051e+04 23 -6.13398166e+01 2.81962527e+03 -8.87533873e+03 | -6.13398166e+01 2.81962527e+03 -8.87533873e+03 24 1.13445021e+05 5.14718221e+04 -5.83268264e+04 | 1.13445021e+05 5.14718221e+04 -5.83268264e+04 25 -1.82691358e+04 1.54275704e+04 -1.03049007e+04 | -1.82691358e+04 1.54275704e+04 -1.03049007e+04 26 -1.62142209e+02 -1.00279916e+03 -4.26607233e+02 | -1.62142209e+02 -1.00279916e+03 -4.26607233e+02 27 2.85527227e+02 1.08876473e+03 3.15217978e+02 | 2.85527227e+02 1.08876473e+03 3.15217978e+02 28 -3.25268252e+04 7.77202549e+04 1.07575910e+05 | -3.25268252e+04 7.77202549e+04 1.07575910e+05 29 3.04176835e+02 -4.71874563e+02 -3.90233599e+02 | 3.04176835e+02 -4.71874563e+02 -3.90233599e+02 30 -3.72783004e+02 2.82626733e+02 3.40151162e+02 | -3.72783004e+02 2.82626733e+02 3.40151162e+02 31 -1.86162843e+02 9.52312640e+01 -2.82961019e+01 | -1.86162843e+02 9.52312640e+01 -2.82961019e+01 32 -6.50216685e+01 -3.68445439e+01 -1.04708398e+02 | -6.50216685e+01 -3.68445439e+01 -1.04708398e+02 33 -8.26722741e+04 8.19699422e+04 -3.79187015e+04 | -8.26722741e+04 8.19699422e+04 -3.79187015e+04 34 -9.65078118e+04 9.47000185e+04 3.38625689e+05 | -9.65078118e+04 9.47000185e+04 3.38625689e+05 35 9.19429140e+03 -3.82836443e+03 -5.71917604e+03 | 9.19429140e+03 -3.82836443e+03 -5.71917604e+03 36 8.27817953e+04 -8.21000196e+04 3.80331804e+04 | 8.27817953e+04 -8.21000196e+04 3.80331804e+04 37 -5.40348029e+02 -2.19399534e+02 6.09367617e+02 | -5.40348029e+02 -2.19399534e+02 6.09367617e+02 38 -6.00446484e+04 -5.53897223e+04 -1.21390834e+05 | -6.00446484e+04 -5.53897223e+04 -1.21390834e+05 39 5.99051915e+04 5.54276118e+04 1.21448021e+05 | 5.99051915e+04 5.54276118e+04 1.21448021e+05 40 4.60223224e+01 -2.27147829e+01 1.31544992e+01 | 4.60223224e+01 -2.27147829e+01 1.31544992e+01 41 1.19124396e+05 -8.94699040e+03 -2.50380536e+04 | 1.19124396e+05 -8.94699040e+03 -2.50380536e+04 42 1.19553013e+04 -1.08709312e+04 1.19500418e+04 | 1.19553013e+04 -1.08709312e+04 1.19500418e+04 43 1.84737612e+05 -1.50966193e+05 -6.18975396e+04 | 1.84737612e+05 -1.50966193e+05 -6.18975396e+04 44 5.27313496e+01 -7.32468363e+01 -4.63446943e+00 | 5.27313496e+01 -7.32468363e+01 -4.63446943e+00 45 -3.71875228e+00 1.70783766e+01 3.28970957e+00 | -3.71875228e+00 1.70783766e+01 3.28970957e+00 46 -1.18675511e+05 9.10272899e+03 2.43300329e+04 | -1.18675511e+05 9.10272899e+03 2.43300329e+04 47 -3.23644816e+02 -1.20419260e+02 4.24954209e+02 | -3.23644816e+02 -1.20419260e+02 4.24954209e+02 48 -1.94873003e+03 -2.17446468e+03 -6.21562368e+03 | -1.94873003e+03 -2.17446468e+03 -6.21562368e+03 49 1.97197821e+03 2.16137479e+03 6.19715625e+03 | 1.97197821e+03 2.16137479e+03 6.19715625e+03 50 -7.95537094e+04 -5.31691266e+04 -5.28594059e+04 | -7.95537094e+04 -5.31691266e+04 -5.28594059e+04 51 8.09787172e+04 5.13517334e+04 6.31253500e+04 | 8.09787172e+04 5.13517334e+04 6.31253500e+04 52 -9.59563023e+03 3.34529499e+03 5.48847255e+03 | -9.59563023e+03 3.34529499e+03 5.48847255e+03 53 4.31668408e+02 5.54415681e+02 2.40573992e+02 | 4.31668408e+02 5.54415681e+02 2.40573992e+02 54 -3.63063562e+03 -7.15226972e+03 -5.34860071e+03 | -3.63063562e+03 -7.15226972e+03 -5.34860071e+03 55 3.64490283e+03 7.15072884e+03 5.34904577e+03 | 3.64490283e+03 7.15072884e+03 5.34904577e+03 56 5.27713699e+03 -4.77018526e+03 3.31293097e+03 | 5.27713699e+03 -4.77018526e+03 3.31293097e+03 57 -5.22839158e+04 9.19256118e+04 -7.63923010e+04 | -5.22839158e+04 9.19256118e+04 -7.63923010e+04 58 -1.64206015e+05 -4.39333866e+05 -1.81278058e+05 | -1.64206015e+05 -4.39333866e+05 -1.81278058e+05 59 1.64113101e+05 4.39780244e+05 1.81770113e+05 | 1.64113101e+05 4.39780244e+05 1.81770113e+05 60 -1.32017963e+05 5.91095850e+04 1.37885178e+05 | -1.32017963e+05 5.91095850e+04 1.37885178e+05 61 3.60790875e+00 1.42799847e+01 1.08771876e+01 | 3.60790875e+00 1.42799847e+01 1.08771876e+01 62 -3.43656191e+03 -5.37964209e+03 -1.28912145e+04 | -3.43656191e+03 -5.37964209e+03 -1.28912145e+04 63 3.34088510e+03 5.51501871e+03 1.29349831e+04 | 3.34088510e+03 5.51501871e+03 1.29349831e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = K (Configuration in file "config-K.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 60, 46, 54, 25, 29, 62, 50, 14, 23, 27, 41, 47, 55, 8, 44, 48, 57, 28, 59, 39, 45, 33, 9, 51, 4, 0, 10, 18, 5, 40, 43, 37, 22, 42, 63, 53, 32, 49, 20, 30, 11, 34, 31, 15, 21, 2, 12, 16, 38, 7, 24, 58, 36, 3, 13, 61, 17, 52, 19, 1, 56, 6, 35] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 2894434.072251043 V(r_1,...,r_N) = 2894434.0722510437 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.30988441e+04 -2.62173240e+04 -3.08393639e+04 | -4.30988441e+04 -2.62173240e+04 -3.08393639e+04 1 5.14637192e+04 1.56588959e+04 3.72565960e+03 | 5.14637192e+04 1.56588959e+04 3.72565960e+03 2 -1.52732895e+03 8.44268978e+01 -2.26411010e+03 | -1.52732895e+03 8.44268978e+01 -2.26411010e+03 3 2.08795566e+03 1.96756068e+02 1.13285880e+03 | 2.08795566e+03 1.96756068e+02 1.13285880e+03 4 -2.52550711e+05 -2.38632257e+05 -6.92035022e+04 | -2.52550711e+05 -2.38632257e+05 -6.92035022e+04 5 2.39712086e+05 2.26083423e+05 9.12387566e+04 | 2.39712086e+05 2.26083423e+05 9.12387566e+04 6 -1.47065308e+04 1.57602053e+04 5.49075156e+03 | -1.47065308e+04 1.57602053e+04 5.49075156e+03 7 -1.02724137e+06 8.38549417e+05 -1.31731196e+05 | -1.02724137e+06 8.38549417e+05 -1.31731196e+05 8 -8.35594115e+04 -1.62827248e+05 -4.15730988e+05 | -8.35594115e+04 -1.62827248e+05 -4.15730988e+05 9 4.89805214e+04 1.66076122e+05 3.90814504e+05 | 4.89805214e+04 1.66076122e+05 3.90814504e+05 10 -1.92622398e+06 -1.50883449e+06 -2.36908280e+06 | -1.92622398e+06 -1.50883449e+06 -2.36908280e+06 11 1.92626438e+06 1.50882689e+06 2.36904697e+06 | 1.92626438e+06 1.50882689e+06 2.36904697e+06 12 3.74740767e+04 -7.86765462e+03 1.71652321e+04 | 3.74740767e+04 -7.86765462e+03 1.71652321e+04 13 1.63218492e+04 -3.06659055e+04 -1.08996814e+04 | 1.63218492e+04 -3.06659055e+04 -1.08996814e+04 14 1.34994423e+04 2.22177935e+04 -3.48575204e+03 | 1.34994423e+04 2.22177935e+04 -3.48575204e+03 15 6.85964372e+03 -1.72931730e+03 -4.18319323e+04 | 6.85964372e+03 -1.72931730e+03 -4.18319323e+04 16 -1.27007399e+03 -9.74766664e+02 -1.16191746e+03 | -1.27007399e+03 -9.74766664e+02 -1.16191746e+03 17 5.79716536e+01 -4.42656526e+01 2.75416055e+03 | 5.79716536e+01 -4.42656526e+01 2.75416055e+03 18 -3.51599662e+02 3.55369263e+03 -4.13102683e+03 | -3.51599662e+02 3.55369263e+03 -4.13102683e+03 19 -8.35971266e+03 8.61059833e+03 -1.23125098e+04 | -8.35971266e+03 8.61059833e+03 -1.23125098e+04 20 -1.06438991e+03 -4.89331510e+03 2.88519322e+02 | -1.06438991e+03 -4.89331510e+03 2.88519322e+02 21 -3.13449053e+04 -3.39365220e+04 2.48145659e+04 | -3.13449053e+04 -3.39365220e+04 2.48145659e+04 22 -2.14909243e+03 -5.48886874e+02 -1.69404973e+03 | -2.14909243e+03 -5.48886874e+02 -1.69404973e+03 23 -3.81699401e+05 7.65583898e+05 -3.72762382e+05 | -3.81699401e+05 7.65583898e+05 -3.72762382e+05 24 -1.53115607e+05 -1.58199399e+05 -3.03161709e+05 | -1.53115607e+05 -1.58199399e+05 -3.03161709e+05 25 -2.80624379e+05 5.44151525e+05 -1.95514234e+04 | -2.80624379e+05 5.44151525e+05 -1.95514234e+04 26 9.86584417e+03 1.04454354e+04 -1.06771393e+04 | 9.86584417e+03 1.04454354e+04 -1.06771393e+04 27 9.64617304e+02 5.82777294e+02 4.48956609e+02 | 9.64617304e+02 5.82777294e+02 4.48956609e+02 28 4.24147680e+05 -3.98068298e+05 3.30747484e+05 | 4.24147680e+05 -3.98068298e+05 3.30747484e+05 29 5.45816354e+02 -1.59797627e+02 -1.61392075e+02 | 5.45816354e+02 -1.59797627e+02 -1.61392075e+02 30 4.29745907e+04 2.64750679e+04 -1.42627460e+04 | 4.29745907e+04 2.64750679e+04 -1.42627460e+04 31 -8.16785838e+04 1.25863537e+05 -2.04851217e+04 | -8.16785838e+04 1.25863537e+05 -2.04851217e+04 32 -4.68096442e+04 -7.69838212e+04 -4.55287891e+04 | -4.68096442e+04 -7.69838212e+04 -4.55287891e+04 33 4.16078384e+04 6.29290577e+04 4.84145412e+04 | 4.16078384e+04 6.29290577e+04 4.84145412e+04 34 1.03943071e+06 -8.38480859e+05 1.22880375e+05 | 1.03943071e+06 -8.38480859e+05 1.22880375e+05 35 -4.84593912e+03 2.69544814e+03 -2.39314081e+02 | -4.84593912e+03 2.69544814e+03 -2.39314081e+02 36 -1.41071120e+02 -7.94143236e+02 5.10472659e+02 | -1.41071120e+02 -7.94143236e+02 5.10472659e+02 37 -3.72221255e+06 -8.28595153e+06 5.41021642e+06 | -3.72221255e+06 -8.28595153e+06 5.41021642e+06 38 -8.97690996e+03 -6.39291251e+03 -4.04780903e+03 | -8.97690996e+03 -6.39291251e+03 -4.04780903e+03 39 -4.44195833e+04 -7.16763329e+04 6.60725269e+04 | -4.44195833e+04 -7.16763329e+04 6.60725269e+04 40 -2.22075578e+04 -6.26482419e+04 -4.83943254e+04 | -2.22075578e+04 -6.26482419e+04 -4.83943254e+04 41 2.47105467e+04 4.91620596e+04 5.77671149e+04 | 2.47105467e+04 4.91620596e+04 5.77671149e+04 42 -2.33309942e+06 -4.64699560e+06 -4.31729699e+06 | -2.33309942e+06 -4.64699560e+06 -4.31729699e+06 43 2.37151918e+06 4.64263567e+06 4.34978841e+06 | 2.37151918e+06 4.64263567e+06 4.34978841e+06 44 -7.76568254e+03 -1.21456674e+04 -1.15717015e+04 | -7.76568254e+03 -1.21456674e+04 -1.15717015e+04 45 7.85591937e+03 1.20758968e+04 1.16362760e+04 | 7.85591937e+03 1.20758968e+04 1.16362760e+04 46 3.72236562e+06 8.28005823e+06 -5.40700720e+06 | 3.72236562e+06 8.28005823e+06 -5.40700720e+06 47 2.61116958e+03 1.92061790e+03 2.41046884e+03 | 2.61116958e+03 1.92061790e+03 2.41046884e+03 48 -8.48170090e+03 1.03113740e+04 -1.09231789e+03 | -8.48170090e+03 1.03113740e+04 -1.09231789e+03 49 3.20772816e+04 -3.90182714e+04 -3.47011904e+04 | 3.20772816e+04 -3.90182714e+04 -3.47011904e+04 50 3.80580225e+05 -7.60358488e+05 3.75524113e+05 | 3.80580225e+05 -7.60358488e+05 3.75524113e+05 51 -1.29655410e+04 1.34366297e+04 -1.00714413e+04 | -1.29655410e+04 1.34366297e+04 -1.00714413e+04 52 6.02087694e+04 6.33659061e+04 -4.28397763e+04 | 6.02087694e+04 6.33659061e+04 -4.28397763e+04 53 -7.58873446e+03 -8.12276634e+03 7.43633682e+03 | -7.58873446e+03 -8.12276634e+03 7.43633682e+03 54 -4.35207313e+04 5.54975742e+04 2.35566760e+04 | -4.35207313e+04 5.54975742e+04 2.35566760e+04 55 1.66904389e+03 8.13563407e+02 1.49747192e+03 | 1.66904389e+03 8.13563407e+02 1.49747192e+03 56 -5.58667216e+04 3.17281183e+04 1.05299922e+04 | -5.58667216e+04 3.17281183e+04 1.05299922e+04 57 7.49083818e+03 -2.85224813e+04 -2.02116117e+04 | 7.49083818e+03 -2.85224813e+04 -2.02116117e+04 58 8.33812742e+04 -1.23781994e+05 2.13928814e+04 | 8.33812742e+04 -1.23781994e+05 2.13928814e+04 59 1.25735216e+02 1.10251875e+02 2.76543970e+02 | 1.25735216e+02 1.10251875e+02 2.76543970e+02 60 -9.37762478e+04 -5.76584394e+04 -1.36409346e+05 | -9.37762478e+04 -5.76584394e+04 -1.36409346e+05 61 9.28214486e+04 6.24106900e+04 1.42595894e+05 | 9.28214486e+04 6.24106900e+04 1.42595894e+05 62 -1.61903210e+04 -2.03040447e+04 -6.48807288e+04 | -1.61903210e+04 -2.03040447e+04 -6.48807288e+04 63 2.97584870e+04 4.55634958e+04 8.95483568e+04 | 2.97584870e+04 4.55634958e+04 8.95483568e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Kr (Configuration in file "config-Kr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 31, 53, 19, 6, 7, 4, 5, 14, 28, 39, 35, 22, 17, 8, 30, 44, 13, 58, 3, 63, 41, 12, 59, 25, 24, 38, 60, 9, 61, 15, 1, 46, 48, 51, 11, 62, 54, 26, 10, 55, 21, 45, 50, 16, 42, 32, 57, 33, 56, 43, 34, 0, 2, 37, 40, 49, 47, 18, 23, 27, 29, 36, 20] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 186.83548295358906 V(r_1,...,r_N) = 186.83548295358895 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.83183897e+00 -4.67015497e+00 -1.00947104e+00 | -2.83183897e+00 -4.67015497e+00 -1.00947104e+00 1 2.86875606e+00 4.69102562e+00 1.03341452e+00 | 2.86875606e+00 4.69102562e+00 1.03341452e+00 2 -3.69341211e-02 -6.58866003e-03 -8.40705148e-03 | -3.69341211e-02 -6.58866003e-03 -8.40705148e-03 3 -1.87857617e+01 -4.30149045e+01 4.81784871e+01 | -1.87857617e+01 -4.30149045e+01 4.81784871e+01 4 -1.37646750e-02 3.33179008e-02 5.50105726e-03 | -1.37646750e-02 3.33179008e-02 5.50105726e-03 5 8.18165917e+00 -8.07880938e+00 -3.31033970e+00 | 8.18165917e+00 -8.07880938e+00 -3.31033970e+00 6 9.90114174e-03 3.04474029e-03 -2.41466849e-02 | 9.90114174e-03 3.04474029e-03 -2.41466849e-02 7 -3.78240490e+01 -4.21227564e+01 3.93274065e+01 | -3.78240490e+01 -4.21227564e+01 3.93274065e+01 8 -2.47171709e-03 5.44069212e-03 -1.09502442e-05 | -2.47171709e-03 5.44069212e-03 -1.09502442e-05 9 -1.17910123e+00 9.39307191e-01 -3.68898853e-01 | -1.17910123e+00 9.39307191e-01 -3.68898853e-01 10 -5.94768133e+01 -3.16110606e+01 -2.72435821e+01 | -5.94768133e+01 -3.16110606e+01 -2.72435821e+01 11 5.95241606e+01 3.17260999e+01 2.71546120e+01 | 5.95241606e+01 3.17260999e+01 2.71546120e+01 12 1.06990917e+00 -1.12295492e+00 3.84439027e-01 | 1.06990917e+00 -1.12295492e+00 3.84439027e-01 13 6.06098172e+00 -3.32868954e+00 -2.91429842e+00 | 6.06098172e+00 -3.32868954e+00 -2.91429842e+00 14 -5.88110060e-01 -8.94259827e-01 -9.54888578e-01 | -5.88110060e-01 -8.94259827e-01 -9.54888578e-01 15 5.95035480e-01 8.16844303e-01 9.00838532e-01 | 5.95035480e-01 8.16844303e-01 9.00838532e-01 16 3.22000028e-02 -7.32734612e-03 4.25726333e-02 | 3.22000028e-02 -7.32734612e-03 4.25726333e-02 17 2.69622860e+00 -2.74322379e+00 -2.15334714e+00 | 2.69622860e+00 -2.74322379e+00 -2.15334714e+00 18 -1.33592866e+01 3.36308583e+00 -2.68224296e+01 | -1.33592866e+01 3.36308583e+00 -2.68224296e+01 19 8.28543042e+00 -1.95388901e+00 2.33952338e+01 | 8.28543042e+00 -1.95388901e+00 2.33952338e+01 20 3.85750975e+01 4.11944509e+01 -3.99754958e+01 | 3.85750975e+01 4.11944509e+01 -3.99754958e+01 21 -1.61563330e-01 -7.01147201e-01 2.11141567e-01 | -1.61563330e-01 -7.01147201e-01 2.11141567e-01 22 -2.68106121e+00 2.66864364e+00 2.20558818e+00 | -2.68106121e+00 2.66864364e+00 2.20558818e+00 23 -1.10860475e+02 1.27463802e+02 -3.40701702e+01 | -1.10860475e+02 1.27463802e+02 -3.40701702e+01 24 1.87108811e+01 4.29697122e+01 -4.81223083e+01 | 1.87108811e+01 4.29697122e+01 -4.81223083e+01 25 -5.99318730e-01 -4.02948272e-01 1.77283719e-01 | -5.99318730e-01 -4.02948272e-01 1.77283719e-01 26 4.90725956e-01 3.41512215e-01 -3.04716383e-01 | 4.90725956e-01 3.41512215e-01 -3.04716383e-01 27 8.86489537e-02 1.40574465e-01 8.86937465e-02 | 8.86489537e-02 1.40574465e-01 8.86937465e-02 28 5.75889581e-02 -1.97883405e-02 1.16486112e-01 | 5.75889581e-02 -1.97883405e-02 1.16486112e-01 29 -3.17622882e-02 1.01594346e-02 6.33951026e-03 | -3.17622882e-02 1.01594346e-02 6.33951026e-03 30 5.38116640e+00 -8.43682513e-01 3.05035575e+00 | 5.38116640e+00 -8.43682513e-01 3.05035575e+00 31 -1.38292903e-02 -3.17859527e-02 8.00991670e-03 | -1.38292903e-02 -3.17859527e-02 8.00991670e-03 32 -1.89430183e+01 -7.12470897e+00 -5.13896964e+00 | -1.89430183e+01 -7.12470897e+00 -5.13896964e+00 33 1.88906891e+01 7.23585487e+00 5.03415731e+00 | 1.88906891e+01 7.23585487e+00 5.03415731e+00 34 -8.12465384e+00 8.00048111e+00 3.34315261e+00 | -8.12465384e+00 8.00048111e+00 3.34315261e+00 35 6.00319271e+01 -3.52295872e+01 -2.69947311e+01 | 6.00319271e+01 -3.52295872e+01 -2.69947311e+01 36 8.35627087e-02 -4.40019760e-02 9.63078953e-02 | 8.35627087e-02 -4.40019760e-02 9.63078953e-02 37 -7.25419522e-03 2.46149644e-02 -3.83900893e-02 | -7.25419522e-03 2.46149644e-02 -3.83900893e-02 38 -7.58493183e+02 -3.24473558e+02 -3.04543696e+02 | -7.58493183e+02 -3.24473558e+02 -3.04543696e+02 39 7.57846854e+02 3.23742602e+02 3.05103672e+02 | 7.57846854e+02 3.23742602e+02 3.05103672e+02 40 -7.52174710e-01 -4.99119222e-01 -7.27219976e-01 | -7.52174710e-01 -4.99119222e-01 -7.27219976e-01 41 4.87319529e-01 8.35221031e-01 -5.27952084e-01 | 4.87319529e-01 8.35221031e-01 -5.27952084e-01 42 -6.02280902e+00 3.45346504e+00 3.00052633e+00 | -6.02280902e+00 3.45346504e+00 3.00052633e+00 43 -3.16336548e-02 -1.14285987e-02 2.75835488e-03 | -3.16336548e-02 -1.14285987e-02 2.75835488e-03 44 2.44981633e-01 -3.00322937e-01 1.26862365e+00 | 2.44981633e-01 -3.00322937e-01 1.26862365e+00 45 -2.22435963e-02 1.07712662e-02 -2.63363021e-02 | -2.22435963e-02 1.07712662e-02 -2.63363021e-02 46 -4.42574684e+00 -3.47132928e+00 -4.67295289e+00 | -4.42574684e+00 -3.47132928e+00 -4.67295289e+00 47 4.64688239e+00 2.55999927e+00 5.70695071e+00 | 4.64688239e+00 2.55999927e+00 5.70695071e+00 48 -7.91727285e-01 9.31844313e-01 4.77754351e-01 | -7.91727285e-01 9.31844313e-01 4.77754351e-01 49 4.28511110e-02 4.94103700e-02 9.33652861e-02 | 4.28511110e-02 4.94103700e-02 9.33652861e-02 50 1.10787054e+02 -1.27330466e+02 3.42489866e+01 | 1.10787054e+02 -1.27330466e+02 3.42489866e+01 51 1.18590360e-02 -4.52244196e-02 -5.59724269e-03 | 1.18590360e-02 -4.52244196e-02 -5.59724269e-03 52 -6.01861490e+01 3.63204815e+01 2.58994212e+01 | -6.01861490e+01 3.63204815e+01 2.58994212e+01 53 -2.69905329e-01 -6.57629444e-02 2.21622014e-01 | -2.69905329e-01 -6.57629444e-02 2.21622014e-01 54 -1.61999130e+00 -1.19330888e+00 -2.03461186e+00 | -1.61999130e+00 -1.19330888e+00 -2.03461186e+00 55 1.63526146e+00 1.17389544e+00 2.01457026e+00 | 1.63526146e+00 1.17389544e+00 2.01457026e+00 56 -1.32909118e-01 -2.10676890e-01 -1.22879207e-01 | -1.32909118e-01 -2.10676890e-01 -1.22879207e-01 57 1.29561129e+02 -9.26379314e+01 -2.58464537e+02 | 1.29561129e+02 -9.26379314e+01 -2.58464537e+02 58 -1.06145946e+02 -5.17121363e+01 -5.02840249e+01 | -1.06145946e+02 -5.17121363e+01 -5.02840249e+01 59 1.06102330e+02 5.16711567e+01 5.02821370e+01 | 1.06102330e+02 5.16711567e+01 5.02821370e+01 60 6.08253012e-01 5.64389688e-01 -6.02383311e-01 | 6.08253012e-01 5.64389688e-01 -6.02383311e-01 61 -2.07191020e-02 -4.22497788e-03 -2.11716225e-02 | -2.07191020e-02 -4.22497788e-03 -2.11716225e-02 62 -1.29183357e+02 9.29566198e+01 2.58396190e+02 | -1.29183357e+02 9.29566198e+01 2.58396190e+02 63 1.02378392e-02 9.93034931e-03 1.13643231e-02 | 1.02378392e-02 9.93034931e-03 1.13643231e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = La (Configuration in file "config-La.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [49, 33, 8, 9, 21, 29, 32, 62, 2, 3, 20, 13, 22, 11, 35, 57, 43, 31, 37, 52, 10, 4, 12, 47, 58, 61, 34, 60, 59, 5, 51, 17, 6, 1, 26, 14, 50, 18, 46, 53, 42, 63, 40, 16, 48, 56, 38, 23, 44, 0, 36, 30, 19, 39, 55, 54, 45, 15, 24, 28, 27, 25, 7, 41] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 143402050.31671068 V(r_1,...,r_N) = 143402050.31671065 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.61143786e+04 -8.85614654e+03 -3.01274501e+04 | -1.61143786e+04 -8.85614654e+03 -3.01274501e+04 1 1.63326357e+06 -4.76999708e+06 -1.52648795e+06 | 1.63326357e+06 -4.76999708e+06 -1.52648795e+06 2 -1.73009810e+06 -2.76338538e+06 -1.19178202e+06 | -1.73009810e+06 -2.76338538e+06 -1.19178202e+06 3 1.74457461e+06 2.75725465e+06 1.17011547e+06 | 1.74457461e+06 2.75725465e+06 1.17011547e+06 4 -8.35632879e+04 -3.86029953e+05 -1.04501467e+05 | -8.35632879e+04 -3.86029953e+05 -1.04501467e+05 5 -3.45267277e+05 -1.05613595e+06 -1.65381147e+06 | -3.45267277e+05 -1.05613595e+06 -1.65381147e+06 6 -1.65805266e+06 4.77849880e+06 1.53958362e+06 | -1.65805266e+06 4.77849880e+06 1.53958362e+06 7 -2.30896096e+08 -5.20503569e+08 3.68617740e+08 | -2.30896096e+08 -5.20503569e+08 3.68617740e+08 8 -1.93030343e+05 1.95883446e+04 -3.21326944e+05 | -1.93030343e+05 1.95883446e+04 -3.21326944e+05 9 -5.26517371e+08 -1.66993101e+08 -7.13696649e+08 | -5.26517371e+08 -1.66993101e+08 -7.13696649e+08 10 -1.24171143e+04 -8.67867302e+03 -1.01162365e+04 | -1.24171143e+04 -8.67867302e+03 -1.01162365e+04 11 1.43289808e+04 9.80750859e+03 8.53409731e+03 | 1.43289808e+04 9.80750859e+03 8.53409731e+03 12 5.26822313e+08 1.66887324e+08 7.13956377e+08 | 5.26822313e+08 1.66887324e+08 7.13956377e+08 13 1.40249690e+04 -1.38372365e+04 -7.78766548e+03 | 1.40249690e+04 -1.38372365e+04 -7.78766548e+03 14 4.45465290e+05 1.81232153e+05 -1.81257300e+05 | 4.45465290e+05 1.81232153e+05 -1.81257300e+05 15 -7.34762565e+04 -3.68497293e+04 -3.55619972e+04 | -7.34762565e+04 -3.68497293e+04 -3.55619972e+04 16 -7.71753476e+05 -5.46082542e+05 -8.47527453e+05 | -7.71753476e+05 -5.46082542e+05 -8.47527453e+05 17 8.84899809e+05 3.57009450e+05 7.32944300e+05 | 8.84899809e+05 3.57009450e+05 7.32944300e+05 18 -1.53882888e+05 -5.09849709e+05 -1.42888243e+05 | -1.53882888e+05 -5.09849709e+05 -1.42888243e+05 19 1.54786465e+05 5.10482771e+05 1.41867269e+05 | 1.54786465e+05 5.10482771e+05 1.41867269e+05 20 2.30881853e+08 5.20529796e+08 -3.68595990e+08 | 2.30881853e+08 5.20529796e+08 -3.68595990e+08 21 -3.09763056e+05 3.00894821e+05 -2.90379856e+05 | -3.09763056e+05 3.00894821e+05 -2.90379856e+05 22 -1.21669795e+05 1.84547659e+05 1.05290360e+05 | -1.21669795e+05 1.84547659e+05 1.05290360e+05 23 4.40477476e+03 8.80101083e+03 5.89694763e+03 | 4.40477476e+03 8.80101083e+03 5.89694763e+03 24 -6.84395041e+04 -3.29950644e+05 -3.06765555e+05 | -6.84395041e+04 -3.29950644e+05 -3.06765555e+05 25 5.96082873e+04 3.19542076e+05 3.11765554e+05 | 5.96082873e+04 3.19542076e+05 3.11765554e+05 26 1.03648223e+04 8.87021883e+03 -9.13298117e+03 | 1.03648223e+04 8.87021883e+03 -9.13298117e+03 27 2.01460864e+02 5.95580356e+02 8.34235206e+01 | 2.01460864e+02 5.95580356e+02 8.34235206e+01 28 2.50609410e+04 1.34618734e+04 -4.18578370e+04 | 2.50609410e+04 1.34618734e+04 -4.18578370e+04 29 5.03596267e+07 -3.25910015e+07 -6.68649311e+07 | 5.03596267e+07 -3.25910015e+07 -6.68649311e+07 30 -8.85235774e+03 -5.08940343e+03 -1.76412031e+04 | -8.85235774e+03 -5.08940343e+03 -1.76412031e+04 31 1.96371608e+04 1.87504936e+04 9.28961102e+03 | 1.96371608e+04 1.87504936e+04 9.28961102e+03 32 -1.45719822e+04 -1.03356471e+04 -1.18118547e+04 | -1.45719822e+04 -1.03356471e+04 -1.18118547e+04 33 2.27561666e+04 4.32830141e+03 -4.45325121e+03 | 2.27561666e+04 4.32830141e+03 -4.45325121e+03 34 -9.29927250e+04 1.31477291e+06 2.00531176e+06 | -9.29927250e+04 1.31477291e+06 2.00531176e+06 35 2.19358321e+04 -5.05110793e+04 -2.82264971e+04 | 2.19358321e+04 -5.05110793e+04 -2.82264971e+04 36 -5.15068399e+03 -8.11952544e+03 3.02282469e+03 | -5.15068399e+03 -8.11952544e+03 3.02282469e+03 37 -3.34029567e+04 -2.16203272e+04 2.78268741e+04 | -3.34029567e+04 -2.16203272e+04 2.78268741e+04 38 -1.21471377e+04 8.31384426e+03 1.11981420e+04 | -1.21471377e+04 8.31384426e+03 1.11981420e+04 39 -1.29946946e+04 -1.37781447e+04 1.81247865e+04 | -1.29946946e+04 -1.37781447e+04 1.81247865e+04 40 -4.18094144e+04 -4.15791598e+04 -6.68304686e+04 | -4.18094144e+04 -4.15791598e+04 -6.68304686e+04 41 -6.74400536e+05 2.61603189e+05 -6.29728207e+05 | -6.74400536e+05 2.61603189e+05 -6.29728207e+05 42 2.09989597e+04 -1.74120477e+04 4.75614387e+04 | 2.09989597e+04 -1.74120477e+04 4.75614387e+04 43 1.34655199e+06 -5.82605590e+05 -1.14953813e+06 | 1.34655199e+06 -5.82605590e+05 -1.14953813e+06 44 7.95106478e+05 -3.76531436e+05 4.62681752e+05 | 7.95106478e+05 -3.76531436e+05 4.62681752e+05 45 5.93128766e+03 3.36049042e+03 8.55504541e+03 | 5.93128766e+03 3.36049042e+03 8.55504541e+03 46 -4.73205422e+04 1.70200009e+05 1.99872201e+05 | -4.73205422e+04 1.70200009e+05 1.99872201e+05 47 -1.63412615e+03 3.50277822e+03 7.79882328e+03 | -1.63412615e+03 3.50277822e+03 7.79882328e+03 48 -3.85296368e+04 -1.40848833e+04 -3.87359987e+04 | -3.85296368e+04 -1.40848833e+04 -3.87359987e+04 49 -1.73042071e+06 -1.72916915e+06 8.55489713e+05 | -1.73042071e+06 -1.72916915e+06 8.55489713e+05 50 1.74307792e+06 1.73868507e+06 -8.25890124e+05 | 1.74307792e+06 1.73868507e+06 -8.25890124e+05 51 -4.89121914e+05 1.05299126e+05 -7.35145013e+05 | -4.89121914e+05 1.05299126e+05 -7.35145013e+05 52 -7.18778499e+05 -1.67082228e+05 -8.27511874e+05 | -7.18778499e+05 -1.67082228e+05 -8.27511874e+05 53 7.19817364e+05 2.29794003e+05 8.63452366e+05 | 7.19817364e+05 2.29794003e+05 8.63452366e+05 54 -1.59716898e+05 -6.96207243e+04 -1.05056838e+05 | -1.59716898e+05 -6.96207243e+04 -1.05056838e+05 55 1.59193618e+05 7.04819292e+04 1.06041212e+05 | 1.59193618e+05 7.04819292e+04 1.06041212e+05 56 3.03822239e+05 -2.97173847e+05 3.02697271e+05 | 3.03822239e+05 -2.97173847e+05 3.02697271e+05 57 -9.11464981e+04 9.86102697e+04 -1.38217127e+04 | -9.11464981e+04 9.86102697e+04 -1.38217127e+04 58 -5.03402421e+07 3.26228121e+07 6.68689064e+07 | -5.03402421e+07 3.26228121e+07 6.68689064e+07 59 1.26505974e+04 1.82143385e+04 1.66371884e+04 | 1.26505974e+04 1.82143385e+04 1.66371884e+04 60 -1.25207488e+06 4.73419790e+05 1.15768025e+06 | -1.25207488e+06 4.73419790e+05 1.15768025e+06 61 4.12411460e+03 6.45288162e+03 7.96532498e+03 | 4.12411460e+03 6.45288162e+03 7.96532498e+03 62 4.83148880e+05 -9.65264645e+04 7.40387156e+05 | 4.83148880e+05 -9.65264645e+04 7.40387156e+05 63 2.77413604e+03 2.25581788e+03 2.57557222e+03 | 2.77413604e+03 2.25581788e+03 2.57557222e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Li (Configuration in file "config-Li.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 40, 48, 54, 15, 52, 23, 58, 34, 59, 21, 30, 16, 14, 13, 4, 12, 56, 43, 0, 50, 10, 41, 6, 26, 36, 24, 29, 32, 27, 11, 38, 28, 46, 8, 49, 25, 55, 31, 60, 1, 22, 63, 18, 61, 47, 33, 45, 2, 35, 20, 53, 5, 51, 3, 37, 17, 62, 7, 9, 39, 44, 57, 42] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 28349.526943152 V(r_1,...,r_N) = 28349.52694315201 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.40128796e-01 4.03153139e-02 -1.17940753e-01 | -1.40128796e-01 4.03153139e-02 -1.17940753e-01 1 1.23731218e+01 -1.72873136e+01 -2.49325211e+01 | 1.23731218e+01 -1.72873136e+01 -2.49325211e+01 2 2.45452460e+00 3.88712821e+00 6.79268496e-03 | 2.45452460e+00 3.88712821e+00 6.79268496e-03 3 3.85836331e+00 -6.39805386e+00 3.15878484e+00 | 3.85836331e+00 -6.39805386e+00 3.15878484e+00 4 -2.89594146e+03 -3.06396470e+03 -2.69201022e+03 | -2.89594146e+03 -3.06396470e+03 -2.69201022e+03 5 2.61760473e+03 3.05046264e+03 2.15276116e+03 | 2.61760473e+03 3.05046264e+03 2.15276116e+03 6 -3.50843411e+00 -1.54876645e+02 -8.22081609e+01 | -3.50843411e+00 -1.54876645e+02 -8.22081609e+01 7 2.23201930e+01 1.49287890e+02 6.87893441e+01 | 2.23201930e+01 1.49287890e+02 6.87893441e+01 8 5.02799730e+00 -3.42676377e+01 -2.79431998e+01 | 5.02799730e+00 -3.42676377e+01 -2.79431998e+01 9 3.47337606e+02 -7.19900428e+03 -9.90622654e+03 | 3.47337606e+02 -7.19900428e+03 -9.90622654e+03 10 -5.00855276e-01 6.09149359e-01 1.71212451e+00 | -5.00855276e-01 6.09149359e-01 1.71212451e+00 11 2.33924864e+00 -4.79990812e+00 -1.78521287e+00 | 2.33924864e+00 -4.79990812e+00 -1.78521287e+00 12 -2.03171825e+00 3.53906536e+00 -7.65372965e-04 | -2.03171825e+00 3.53906536e+00 -7.65372965e-04 13 7.93629510e-01 -1.16907946e+00 -2.96089244e+00 | 7.93629510e-01 -1.16907946e+00 -2.96089244e+00 14 -3.96896879e+02 7.18677256e+03 9.89477726e+03 | -3.96896879e+02 7.18677256e+03 9.89477726e+03 15 -3.19028838e+03 1.42538811e+03 -5.37557359e+03 | -3.19028838e+03 1.42538811e+03 -5.37557359e+03 16 -7.30592024e+02 -1.90494286e+01 -6.74307894e+02 | -7.30592024e+02 -1.90494286e+01 -6.74307894e+02 17 6.90110067e+02 4.93583745e+01 6.23862144e+02 | 6.90110067e+02 4.93583745e+01 6.23862144e+02 18 -1.59339465e+01 -1.86668338e+01 -1.48188825e+01 | -1.59339465e+01 -1.86668338e+01 -1.48188825e+01 19 -7.41084251e+02 5.55718918e+02 -7.47265801e+02 | -7.41084251e+02 5.55718918e+02 -7.47265801e+02 20 3.21895424e+01 -2.78212993e+01 5.79447437e+01 | 3.21895424e+01 -2.78212993e+01 5.79447437e+01 21 7.51207266e-01 -3.17634188e+00 -3.70747116e+01 | 7.51207266e-01 -3.17634188e+00 -3.70747116e+01 22 -1.43011293e+04 -1.02278872e+04 -1.59307459e+04 | -1.43011293e+04 -1.02278872e+04 -1.59307459e+04 23 1.43042412e+04 1.02244944e+04 1.59313037e+04 | 1.43042412e+04 1.02244944e+04 1.59313037e+04 24 4.47662429e+00 6.96076363e+00 -8.48455833e+00 | 4.47662429e+00 6.96076363e+00 -8.48455833e+00 25 -1.81855282e+02 1.84075771e+02 -1.90458030e+02 | -1.81855282e+02 1.84075771e+02 -1.90458030e+02 26 -2.19706872e+00 -2.34689567e+01 -2.68091808e+01 | -2.19706872e+00 -2.34689567e+01 -2.68091808e+01 27 -1.85151298e+00 2.08884500e+01 2.98727885e+01 | -1.85151298e+00 2.08884500e+01 2.98727885e+01 28 4.07757370e+02 2.86719705e+02 -9.76354615e-02 | 4.07757370e+02 2.86719705e+02 -9.76354615e-02 29 1.14877823e+01 -2.07272738e+00 3.55612140e+00 | 1.14877823e+01 -2.07272738e+00 3.55612140e+00 30 -1.03147814e+03 -2.18604555e+03 -1.44186119e+03 | -1.03147814e+03 -2.18604555e+03 -1.44186119e+03 31 1.78917830e+03 1.64616344e+03 2.20642128e+03 | 1.78917830e+03 1.64616344e+03 2.20642128e+03 32 -3.42014576e+01 -3.43057961e+01 -4.56637362e+01 | -3.42014576e+01 -3.43057961e+01 -4.56637362e+01 33 1.59891646e+02 -2.09765866e+01 1.44092891e+01 | 1.59891646e+02 -2.09765866e+01 1.44092891e+01 34 3.07923387e+01 5.22283772e+01 -8.99549167e+01 | 3.07923387e+01 5.22283772e+01 -8.99549167e+01 35 2.84053719e+03 -6.35272817e+03 -3.41875565e+03 | 2.84053719e+03 -6.35272817e+03 -3.41875565e+03 36 7.63641349e+00 -1.31712533e+01 3.76743848e+00 | 7.63641349e+00 -1.31712533e+01 3.76743848e+00 37 -2.15822707e+04 -2.17000224e+04 1.48422536e+04 | -2.15822707e+04 -2.17000224e+04 1.48422536e+04 38 -1.94686661e+02 4.08230506e+01 1.31456496e+02 | -1.94686661e+02 4.08230506e+01 1.31456496e+02 39 1.18957786e+00 -3.11174532e-01 -2.91473314e+00 | 1.18957786e+00 -3.11174532e-01 -2.91473314e+00 40 -9.78829134e+03 -6.31134644e+03 -2.55088398e+03 | -9.78829134e+03 -6.31134644e+03 -2.55088398e+03 41 1.00943742e+04 6.30080457e+03 3.06713607e+03 | 1.00943742e+04 6.30080457e+03 3.06713607e+03 42 2.89432342e+03 -1.84979027e+03 5.52995397e+03 | 2.89432342e+03 -1.84979027e+03 5.52995397e+03 43 1.06976032e+02 -2.38922209e+01 6.75905642e+01 | 1.06976032e+02 -2.38922209e+01 6.75905642e+01 44 -1.99775180e+01 -1.34764250e+01 -1.48599369e+01 | -1.99775180e+01 -1.34764250e+01 -1.48599369e+01 45 1.76763797e+01 1.70513788e+01 1.23489233e+01 | 1.76763797e+01 1.70513788e+01 1.23489233e+01 46 2.15819436e+04 2.17009657e+04 -1.48481510e+04 | 2.15819436e+04 2.17009657e+04 -1.48481510e+04 47 1.06944137e-01 5.10426109e-01 -2.69746278e+00 | 1.06944137e-01 5.10426109e-01 -2.69746278e+00 48 -2.80301625e+01 2.03329117e+01 4.41425514e+01 | -2.80301625e+01 2.03329117e+01 4.41425514e+01 49 -1.25698601e+02 -7.49481726e+01 4.57164344e+01 | -1.25698601e+02 -7.49481726e+01 4.57164344e+01 50 1.70893383e+01 1.21574407e+00 -9.97507330e+01 | 1.70893383e+01 1.21574407e+00 -9.97507330e+01 51 -3.74802250e+03 7.38751519e+03 -1.51999188e+03 | -3.74802250e+03 7.38751519e+03 -1.51999188e+03 52 -2.83167476e+03 6.36182248e+03 3.42274883e+03 | -2.83167476e+03 6.36182248e+03 3.42274883e+03 53 -2.16167355e+00 -2.03807535e+00 7.87368590e+00 | -2.16167355e+00 -2.03807535e+00 7.87368590e+00 54 -2.60671465e+04 -4.03660848e+04 -9.91525797e+03 | -2.60671465e+04 -4.03660848e+04 -9.91525797e+03 55 2.60649120e+04 4.03713156e+04 9.92210990e+03 | 2.60649120e+04 4.03713156e+04 9.92210990e+03 56 -7.01270394e+04 -4.25963130e+04 -6.10698371e+04 | -7.01270394e+04 -4.25963130e+04 -6.10698371e+04 57 6.99215908e+04 4.23757618e+04 6.10935982e+04 | 6.99215908e+04 4.23757618e+04 6.10935982e+04 58 -9.60738420e+00 1.99631479e+01 -8.04900082e+01 | -9.60738420e+00 1.99631479e+01 -8.04900082e+01 59 2.28273784e+02 1.82967220e+02 7.18412471e+01 | 2.28273784e+02 1.82967220e+02 7.18412471e+01 60 -1.79047514e+01 1.20806754e+01 -8.48965610e-01 | -1.79047514e+01 1.20806754e+01 -8.48965610e-01 61 5.92549348e+00 1.39760175e+01 1.27596251e+01 | 5.92549348e+00 1.39760175e+01 1.27596251e+01 62 3.84283909e+03 -7.30287363e+03 1.58206054e+03 | 3.84283909e+03 -7.30287363e+03 1.58206054e+03 63 1.76321271e+00 -1.46664137e+00 -1.92775239e-01 | 1.76321271e+00 -1.46664137e+00 -1.92775239e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lr (Configuration in file "config-Lr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [36, 33, 12, 27, 14, 7, 46, 5, 19, 34, 39, 16, 2, 30, 4, 35, 11, 24, 20, 8, 18, 23, 38, 21, 17, 56, 52, 3, 54, 41, 13, 59, 45, 1, 9, 15, 0, 50, 22, 10, 63, 29, 47, 51, 49, 32, 6, 42, 61, 44, 37, 43, 26, 55, 28, 53, 25, 60, 62, 31, 57, 48, 58, 40] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 167572.04750895928 V(r_1,...,r_N) = 167572.0475089591 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.23051509e+01 -1.91120385e+01 -9.13000802e+01 | -8.23051509e+01 -1.91120385e+01 -9.13000802e+01 1 -2.91014127e+04 3.59411463e+04 -5.87991969e+04 | -2.91014127e+04 3.59411463e+04 -5.87991969e+04 2 -8.42919087e+04 -6.76566515e+04 -5.60880750e+04 | -8.42919087e+04 -6.76566515e+04 -5.60880750e+04 3 7.34877127e+04 7.39697954e+04 4.82457926e+04 | 7.34877127e+04 7.39697954e+04 4.82457926e+04 4 2.47731366e+04 -4.06195331e+04 5.42157228e+04 | 2.47731366e+04 -4.06195331e+04 5.42157228e+04 5 1.66564228e+04 -8.61744732e+03 -4.07363664e+03 | 1.66564228e+04 -8.61744732e+03 -4.07363664e+03 6 -1.76362470e+02 1.68174613e+02 5.53607512e+01 | -1.76362470e+02 1.68174613e+02 5.53607512e+01 7 -1.52572414e+03 -8.91741126e+02 1.91298586e+03 | -1.52572414e+03 -8.91741126e+02 1.91298586e+03 8 -9.52852870e+04 -3.83282745e+04 -6.53356991e+04 | -9.52852870e+04 -3.83282745e+04 -6.53356991e+04 9 9.80755407e+04 3.36485654e+04 6.17789898e+04 | 9.80755407e+04 3.36485654e+04 6.17789898e+04 10 -1.13414027e+03 -1.50205049e+03 -1.03596614e+03 | -1.13414027e+03 -1.50205049e+03 -1.03596614e+03 11 1.43830480e+03 1.44212988e+03 5.49004998e+02 | 1.43830480e+03 1.44212988e+03 5.49004998e+02 12 3.66648105e+02 -7.72786739e+02 8.60419779e+02 | 3.66648105e+02 -7.72786739e+02 8.60419779e+02 13 2.31413987e+02 6.96928275e+01 7.75139356e+01 | 2.31413987e+02 6.96928275e+01 7.75139356e+01 14 7.68000756e+03 -1.71524321e+03 8.58604512e+03 | 7.68000756e+03 -1.71524321e+03 8.58604512e+03 15 4.18893867e+02 1.53289660e+02 1.29815409e+03 | 4.18893867e+02 1.53289660e+02 1.29815409e+03 16 -3.95883182e+03 -5.48129153e+04 -9.81141071e+04 | -3.95883182e+03 -5.48129153e+04 -9.81141071e+04 17 1.04556211e+03 5.05661452e+04 9.79859670e+04 | 1.04556211e+03 5.05661452e+04 9.79859670e+04 18 3.85085767e+03 2.84414157e+03 -1.04965476e+03 | 3.85085767e+03 2.84414157e+03 -1.04965476e+03 19 1.37321004e+01 4.09615787e+01 2.42184979e+01 | 1.37321004e+01 4.09615787e+01 2.42184979e+01 20 -4.88490912e+03 -8.71879003e+03 -1.49616870e+04 | -4.88490912e+03 -8.71879003e+03 -1.49616870e+04 21 -4.36668562e+03 1.07569381e+04 7.77488087e+03 | -4.36668562e+03 1.07569381e+04 7.77488087e+03 22 -1.62559889e+04 -7.91036513e+03 -1.25148941e+04 | -1.62559889e+04 -7.91036513e+03 -1.25148941e+04 23 1.51714782e+04 9.38926091e+03 1.35830190e+04 | 1.51714782e+04 9.38926091e+03 1.35830190e+04 24 -2.18874821e+01 -1.90698429e+01 -5.53363960e+01 | -2.18874821e+01 -1.90698429e+01 -5.53363960e+01 25 1.71673716e+05 -1.41273170e+05 -2.22717442e+05 | 1.71673716e+05 -1.41273170e+05 -2.22717442e+05 26 -1.12049498e+02 -4.59868550e+02 -3.72172869e+02 | -1.12049498e+02 -4.59868550e+02 -3.72172869e+02 27 1.85996200e+02 4.72061681e+02 3.07427575e+02 | 1.85996200e+02 4.72061681e+02 3.07427575e+02 28 -4.38201141e+04 -4.55826054e+04 -5.29709284e+04 | -4.38201141e+04 -4.55826054e+04 -5.29709284e+04 29 4.36579743e+04 4.57302744e+04 5.33658278e+04 | 4.36579743e+04 4.57302744e+04 5.33658278e+04 30 -1.72370410e+05 1.40693593e+05 2.22122804e+05 | -1.72370410e+05 1.40693593e+05 2.22122804e+05 31 -1.82755014e+02 1.48460846e+03 -1.22196453e+03 | -1.82755014e+02 1.48460846e+03 -1.22196453e+03 32 -2.05105502e+03 -2.24753475e+03 -2.81783473e+03 | -2.05105502e+03 -2.24753475e+03 -2.81783473e+03 33 5.80544797e+04 -5.45074706e+04 -5.41862522e+04 | 5.80544797e+04 -5.45074706e+04 -5.41862522e+04 34 -1.23825898e+04 1.24459446e+04 8.95645939e+03 | -1.23825898e+04 1.24459446e+04 8.95645939e+03 35 -6.36434487e+01 6.66530713e+01 -6.34579645e+01 | -6.36434487e+01 6.66530713e+01 -6.34579645e+01 36 -1.60173721e+04 -1.97605266e+03 -7.22567964e+03 | -1.60173721e+04 -1.97605266e+03 -7.22567964e+03 37 1.63599388e+04 1.11392528e+02 8.10394965e+03 | 1.63599388e+04 1.11392528e+02 8.10394965e+03 38 -5.82207983e+04 5.65862730e+04 5.56820781e+04 | -5.82207983e+04 5.65862730e+04 5.56820781e+04 39 7.30931611e+02 -2.64720622e+02 1.70770744e+03 | 7.30931611e+02 -2.64720622e+02 1.70770744e+03 40 -1.93006099e+03 -1.76764059e+03 -3.27704850e+02 | -1.93006099e+03 -1.76764059e+03 -3.27704850e+02 41 -5.60705220e+04 -3.40761879e+04 -5.51862346e+03 | -5.60705220e+04 -3.40761879e+04 -5.51862346e+03 42 5.80374740e+04 3.58208885e+04 5.73085339e+03 | 5.80374740e+04 3.58208885e+04 5.73085339e+03 43 3.70397007e+04 -5.29351787e+04 -4.04198307e+04 | 3.70397007e+04 -5.29351787e+04 -4.04198307e+04 44 4.29744631e+01 -1.08683395e+02 1.58879040e+02 | 4.29744631e+01 -1.08683395e+02 1.58879040e+02 45 2.05875925e+00 2.61801946e+00 5.30950424e-01 | 2.05875925e+00 2.61801946e+00 5.30950424e-01 46 6.02496335e+02 9.88233744e+02 -2.28840837e+02 | 6.02496335e+02 9.88233744e+02 -2.28840837e+02 47 -3.07463576e+02 -1.23373062e+02 2.11818061e+02 | -3.07463576e+02 -1.23373062e+02 2.11818061e+02 48 -9.11245779e+02 -3.66768261e+02 -5.86567591e+02 | -9.11245779e+02 -3.66768261e+02 -5.86567591e+02 49 -2.19083434e+04 4.04073504e+04 -5.03942201e+04 | -2.19083434e+04 4.04073504e+04 -5.03942201e+04 50 2.44957834e+02 8.11148267e+02 -2.09913870e+02 | 2.44957834e+02 8.11148267e+02 -2.09913870e+02 51 9.46587736e-01 7.07880212e+01 -1.23104184e+01 | 9.46587736e-01 7.07880212e+01 -1.23104184e+01 52 3.79266451e+04 -5.61238319e+04 4.42729266e+04 | 3.79266451e+04 -5.61238319e+04 4.42729266e+04 53 -1.19408172e+03 -5.15942223e+01 1.13477496e+03 | -1.19408172e+03 -5.15942223e+01 1.13477496e+03 54 -1.53502924e+04 1.66600768e+04 6.45248071e+03 | -1.53502924e+04 1.66600768e+04 6.45248071e+03 55 -1.76620494e+01 2.96624531e+02 1.93301368e+02 | -1.76620494e+01 2.96624531e+02 1.93301368e+02 56 9.80301895e+03 -8.00937739e+02 3.82339890e+03 | 9.80301895e+03 -8.00937739e+02 3.82339890e+03 57 1.84564132e+03 -1.12006852e+03 -1.56089836e+03 | 1.84564132e+03 -1.12006852e+03 -1.56089836e+03 58 4.37310067e+01 -1.37579754e+03 4.71386911e+02 | 4.37310067e+01 -1.37579754e+03 4.71386911e+02 59 8.92395108e+02 7.04969697e+02 1.26405927e+03 | 8.92395108e+02 7.04969697e+02 1.26405927e+03 60 -3.75698405e+04 5.15480417e+04 3.88119693e+04 | -3.75698405e+04 5.15480417e+04 3.88119693e+04 61 8.79256939e+02 1.58392587e+03 1.43233718e+03 | 8.79256939e+02 1.58392587e+03 1.43233718e+03 62 2.51702345e+02 1.15683908e+03 1.73924976e+03 | 2.51702345e+02 1.15683908e+03 1.73924976e+03 63 7.99956905e+01 1.12917962e+02 6.18997452e+01 | 7.99956905e+01 1.12917962e+02 6.18997452e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lu (Configuration in file "config-Lu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [46, 33, 60, 35, 13, 16, 10, 23, 15, 19, 6, 17, 31, 4, 37, 8, 5, 11, 25, 9, 32, 45, 61, 7, 41, 18, 47, 38, 36, 42, 50, 12, 20, 1, 63, 3, 28, 14, 27, 58, 49, 24, 29, 52, 57, 21, 0, 26, 62, 40, 30, 55, 43, 56, 59, 51, 53, 44, 39, 54, 2, 22, 48, 34] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 9367070.17684699 V(r_1,...,r_N) = 9367070.176847 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.03410646e+02 -1.13597629e+02 -2.20419992e+02 | -2.03410646e+02 -1.13597629e+02 -2.20419992e+02 1 -9.98520654e+06 4.03438807e+06 -3.04026996e+06 | -9.98520654e+06 4.03438807e+06 -3.04026996e+06 2 -1.84300193e+02 -5.68897202e+02 -1.99372907e+03 | -1.84300193e+02 -5.68897202e+02 -1.99372907e+03 3 2.76775068e+03 -1.36205674e+03 -4.10369758e+03 | 2.76775068e+03 -1.36205674e+03 -4.10369758e+03 4 9.98878872e+06 -4.04334528e+06 3.03653850e+06 | 9.98878872e+06 -4.04334528e+06 3.03653850e+06 5 -2.44411641e+05 -2.62337379e+05 2.60243881e+05 | -2.44411641e+05 -2.62337379e+05 2.60243881e+05 6 -4.85781354e+03 -7.36270401e+02 1.02164503e+04 | -4.85781354e+03 -7.36270401e+02 1.02164503e+04 7 -1.52919814e+05 -7.69208402e+05 4.41243416e+05 | -1.52919814e+05 -7.69208402e+05 4.41243416e+05 8 -1.22878692e+07 -1.32950465e+07 -1.24439358e+07 | -1.22878692e+07 -1.32950465e+07 -1.24439358e+07 9 1.22879366e+07 1.32948040e+07 1.24431698e+07 | 1.22879366e+07 1.32948040e+07 1.24431698e+07 10 -4.67413511e+04 -1.40144542e+05 -8.88172465e+04 | -4.67413511e+04 -1.40144542e+05 -8.88172465e+04 11 4.88330021e+04 1.39542405e+05 8.66467672e+04 | 4.88330021e+04 1.39542405e+05 8.66467672e+04 12 -1.84015463e+04 -1.75160937e+04 -7.89450402e+03 | -1.84015463e+04 -1.75160937e+04 -7.89450402e+03 13 3.01647089e+04 1.08600573e+04 7.82494163e+02 | 3.01647089e+04 1.08600573e+04 7.82494163e+02 14 2.46523697e+05 2.63811951e+05 -2.59384359e+05 | 2.46523697e+05 2.63811951e+05 -2.59384359e+05 15 -9.70173716e+04 -1.80390491e+05 2.37545156e+05 | -9.70173716e+04 -1.80390491e+05 2.37545156e+05 16 -2.22371361e+03 7.81321070e+03 -8.51004620e+03 | -2.22371361e+03 7.81321070e+03 -8.51004620e+03 17 9.55339741e+06 -1.69242812e+07 -9.46777904e+06 | 9.55339741e+06 -1.69242812e+07 -9.46777904e+06 18 -2.18159560e+07 -1.06082916e+07 -2.05280222e+07 | -2.18159560e+07 -1.06082916e+07 -2.05280222e+07 19 2.18130341e+07 1.06159620e+07 2.05205496e+07 | 2.18130341e+07 1.06159620e+07 2.05205496e+07 20 1.41665082e+05 7.91913744e+05 -4.66179228e+05 | 1.41665082e+05 7.91913744e+05 -4.66179228e+05 21 -2.87320301e+04 4.48257883e+04 -1.20096805e+04 | -2.87320301e+04 4.48257883e+04 -1.20096805e+04 22 -9.56667318e+06 1.68950297e+07 9.44748613e+06 | -9.56667318e+06 1.68950297e+07 9.44748613e+06 23 7.36383844e+03 3.43560801e+04 1.38311018e+04 | 7.36383844e+03 3.43560801e+04 1.38311018e+04 24 -2.98077576e+01 -4.69993741e+01 -8.83035016e+01 | -2.98077576e+01 -4.69993741e+01 -8.83035016e+01 25 -1.00663396e+04 -4.05443081e+02 7.43179413e+03 | -1.00663396e+04 -4.05443081e+02 7.43179413e+03 26 1.09820165e+04 5.43744183e+02 -8.57801425e+03 | 1.09820165e+04 5.43744183e+02 -8.57801425e+03 27 2.21583327e+02 4.93217826e+02 -8.17109527e+01 | 2.21583327e+02 4.93217826e+02 -8.17109527e+01 28 9.20825537e+04 1.92427165e+05 -2.44176711e+05 | 9.20825537e+04 1.92427165e+05 -2.44176711e+05 29 3.91655841e+04 -4.96321434e+04 -3.02946189e+04 | 3.91655841e+04 -4.96321434e+04 -3.02946189e+04 30 1.37223448e+03 -5.17778886e+03 2.79224120e+03 | 1.37223448e+03 -5.17778886e+03 2.79224120e+03 31 -3.93577566e+04 1.13020028e+04 -9.54091109e+03 | -3.93577566e+04 1.13020028e+04 -9.54091109e+03 32 -1.24931515e+03 -2.21010321e+03 -2.39373760e+03 | -1.24931515e+03 -2.21010321e+03 -2.39373760e+03 33 1.51598103e+05 -1.33291740e+05 -1.63391180e+05 | 1.51598103e+05 -1.33291740e+05 -1.63391180e+05 34 1.46016879e+04 -1.90628274e+04 8.70875763e+03 | 1.46016879e+04 -1.90628274e+04 8.70875763e+03 35 4.97072277e+03 8.46920878e+03 1.19159618e+04 | 4.97072277e+03 8.46920878e+03 1.19159618e+04 36 -2.97151953e+05 -3.98734379e+05 -4.58633092e+05 | -2.97151953e+05 -3.98734379e+05 -4.58633092e+05 37 -4.39401367e+04 3.00225202e+05 7.49508998e+05 | -4.39401367e+04 3.00225202e+05 7.49508998e+05 38 -1.80927743e+05 1.11404220e+05 1.84307909e+05 | -1.80927743e+05 1.11404220e+05 1.84307909e+05 39 -2.03944646e+01 3.33153856e+01 2.03105696e+02 | -2.03944646e+01 3.33153856e+01 2.03105696e+02 40 -7.71313786e+02 -3.24806790e+03 7.85786370e+02 | -7.71313786e+02 -3.24806790e+03 7.85786370e+02 41 -7.94630107e+05 8.84003591e+05 -1.30868448e+06 | -7.94630107e+05 8.84003591e+05 -1.30868448e+06 42 -6.67559606e+03 -4.85115785e+03 1.52495135e+04 | -6.67559606e+03 -4.85115785e+03 1.52495135e+04 43 5.09895336e+02 -4.09217670e+02 -2.09154478e+02 | 5.09895336e+02 -4.09217670e+02 -2.09154478e+02 44 8.00065327e+05 -8.86654848e+05 1.30669037e+06 | 8.00065327e+05 -8.86654848e+05 1.30669037e+06 45 3.85752850e+02 1.09563334e+02 2.41711954e+02 | 3.85752850e+02 1.09563334e+02 2.41711954e+02 46 3.33506727e+05 9.73843212e+04 -2.90263416e+05 | 3.33506727e+05 9.73843212e+04 -2.90263416e+05 47 2.77194146e+03 2.69396052e+03 4.55460203e+03 | 2.77194146e+03 2.69396052e+03 4.55460203e+03 48 -7.14332567e+02 -4.56631375e+02 -4.49802373e+02 | -7.14332567e+02 -4.56631375e+02 -4.49802373e+02 49 -5.28701052e+05 5.45801433e+05 -9.42213838e+05 | -5.28701052e+05 5.45801433e+05 -9.42213838e+05 50 3.68926812e+03 -1.72054138e+03 3.39169665e+03 | 3.68926812e+03 -1.72054138e+03 3.39169665e+03 51 -7.12523348e+05 1.43519959e+05 -4.28426768e+05 | -7.12523348e+05 1.43519959e+05 -4.28426768e+05 52 5.29243842e+05 -5.47291528e+05 9.41539898e+05 | 5.29243842e+05 -5.47291528e+05 9.41539898e+05 53 4.54834965e+02 1.77030595e+01 4.66905485e+02 | 4.54834965e+02 1.77030595e+01 4.66905485e+02 54 -3.07150749e+05 -8.08736955e+05 -3.20977152e+05 | -3.07150749e+05 -8.08736955e+05 -3.20977152e+05 55 3.06367636e+05 8.10184390e+05 3.22222416e+05 | 3.06367636e+05 8.10184390e+05 3.22222416e+05 56 4.88524180e+04 -3.39660089e+04 1.03039095e+04 | 4.88524180e+04 -3.39660089e+04 1.03039095e+04 57 -7.59083520e+03 1.09465613e+05 -9.59283585e+04 | -7.59083520e+03 1.09465613e+05 -9.59283585e+04 58 -7.41634998e+02 3.69884306e+04 3.67127602e+04 | -7.41634998e+02 3.69884306e+04 3.67127602e+04 59 1.42007651e+03 1.55815288e+03 3.67293375e+03 | 1.42007651e+03 1.55815288e+03 3.67293375e+03 60 8.68054432e+03 -1.08684443e+05 9.46017416e+04 | 8.68054432e+03 -1.08684443e+05 9.46017416e+04 61 2.90378829e+02 1.64638545e+02 2.33759693e+02 | 2.90378829e+02 1.64638545e+02 2.33759693e+02 62 5.20985743e+05 -3.78852079e+05 2.01187942e+05 | 5.20985743e+05 -3.78852079e+05 2.01187942e+05 63 1.90946550e+05 2.36678339e+05 2.28473152e+05 | 1.90946550e+05 2.36678339e+05 2.28473152e+05 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lv (Configuration in file "config-Lv.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [62, 33, 48, 18, 5, 4, 15, 45, 54, 49, 11, 10, 27, 52, 50, 6, 58, 36, 3, 24, 31, 26, 39, 47, 19, 57, 21, 12, 37, 40, 42, 20, 51, 1, 44, 55, 17, 28, 41, 22, 29, 38, 30, 61, 34, 7, 60, 23, 2, 9, 14, 32, 13, 56, 8, 35, 53, 25, 16, 63, 46, 43, 0, 59] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 14687036.1884307 V(r_1,...,r_N) = 14687036.188430706 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.44161565e+01 -3.83563633e+01 -3.84750166e+01 | -6.44161565e+01 -3.83563633e+01 -3.84750166e+01 1 -2.06773481e+06 2.55809625e+06 -2.31268768e+06 | -2.06773481e+06 2.55809625e+06 -2.31268768e+06 2 -3.59792101e+03 4.41932257e+03 -1.82891687e+04 | -3.59792101e+03 4.41932257e+03 -1.82891687e+04 3 -2.09537907e+05 1.55940047e+05 -1.73998853e+05 | -2.09537907e+05 1.55940047e+05 -1.73998853e+05 4 2.00149629e+06 -2.59868107e+06 2.26245031e+06 | 2.00149629e+06 -2.59868107e+06 2.26245031e+06 5 5.63128686e+04 3.01521246e+04 6.09417659e+04 | 5.63128686e+04 3.01521246e+04 6.09417659e+04 6 -3.15335603e+05 -1.33050825e+05 -3.71842527e+05 | -3.15335603e+05 -1.33050825e+05 -3.71842527e+05 7 3.11079004e+05 1.28100806e+05 3.73092209e+05 | 3.11079004e+05 1.28100806e+05 3.73092209e+05 8 9.93153927e+01 -9.05575881e+01 -1.31667356e+02 | 9.93153927e+01 -9.05575881e+01 -1.31667356e+02 9 -5.85042074e+04 8.46546589e+04 -1.08716014e+05 | -5.85042074e+04 8.46546589e+04 -1.08716014e+05 10 7.41284600e+02 9.58967516e+02 -1.23112672e+03 | 7.41284600e+02 9.58967516e+02 -1.23112672e+03 11 1.22260350e+03 -6.47579003e+02 -1.04973137e+03 | 1.22260350e+03 -6.47579003e+02 -1.04973137e+03 12 2.72685819e+04 -1.30591483e+05 8.21720512e+04 | 2.72685819e+04 -1.30591483e+05 8.21720512e+04 13 2.57059662e+05 -2.96590091e+05 -1.71216803e+06 | 2.57059662e+05 -2.96590091e+05 -1.71216803e+06 14 2.09263823e+05 -1.80290247e+05 1.71980713e+05 | 2.09263823e+05 -1.80290247e+05 1.71980713e+05 15 9.31208849e+03 2.98279413e+04 8.98950370e+03 | 9.31208849e+03 2.98279413e+04 8.98950370e+03 16 -5.63367658e+02 -7.53642117e+02 -6.07247804e+02 | -5.63367658e+02 -7.53642117e+02 -6.07247804e+02 17 5.97281339e+01 1.46345225e+03 -9.90496309e+02 | 5.97281339e+01 1.46345225e+03 -9.90496309e+02 18 -1.22022175e+05 -4.22362346e+04 -6.59137082e+04 | -1.22022175e+05 -4.22362346e+04 -6.59137082e+04 19 1.22205807e+05 4.26848588e+04 6.56136662e+04 | 1.22205807e+05 4.26848588e+04 6.56136662e+04 20 4.09543258e+03 3.42041555e+03 -6.31614215e+02 | 4.09543258e+03 3.42041555e+03 -6.31614215e+02 21 -1.02512977e+08 -7.27745505e+07 6.35429912e+07 | -1.02512977e+08 -7.27745505e+07 6.35429912e+07 22 -6.45585514e+02 -1.92217257e+02 -2.39888476e+01 | -6.45585514e+02 -1.92217257e+02 -2.39888476e+01 23 -2.34897778e+03 2.05722892e+03 -9.85520630e+03 | -2.34897778e+03 2.05722892e+03 -9.85520630e+03 24 -2.10868245e+06 -4.87507348e+06 -5.96805414e+06 | -2.10868245e+06 -4.87507348e+06 -5.96805414e+06 25 2.10799200e+06 4.87452989e+06 5.96796756e+06 | 2.10799200e+06 4.87452989e+06 5.96796756e+06 26 2.76353956e+02 -9.33670962e+01 -7.86254467e+02 | 2.76353956e+02 -9.33670962e+01 -7.86254467e+02 27 3.87161516e+02 6.36489896e+02 5.48097971e+02 | 3.87161516e+02 6.36489896e+02 5.48097971e+02 28 -2.26138407e+03 -6.90168531e+02 -1.18702568e+03 | -2.26138407e+03 -6.90168531e+02 -1.18702568e+03 29 4.45894946e+03 3.65369623e+03 1.69041965e+03 | 4.45894946e+03 3.65369623e+03 1.69041965e+03 30 1.02508486e+08 7.27691076e+07 -6.35479918e+07 | 1.02508486e+08 7.27691076e+07 -6.35479918e+07 31 1.75094698e+03 6.58223851e+03 3.56499641e+03 | 1.75094698e+03 6.58223851e+03 3.56499641e+03 32 -9.40896317e+02 -6.91346076e+02 -4.45991357e+02 | -9.40896317e+02 -6.91346076e+02 -4.45991357e+02 33 2.87957169e+05 -1.50722880e+06 7.66356726e+05 | 2.87957169e+05 -1.50722880e+06 7.66356726e+05 34 -2.86420578e+05 1.50934615e+06 -7.71123632e+05 | -2.86420578e+05 1.50934615e+06 -7.71123632e+05 35 1.98754716e+02 -1.10473924e+03 -2.36102343e+03 | 1.98754716e+02 -1.10473924e+03 -2.36102343e+03 36 -2.17680182e+03 -2.49711384e+03 5.29990820e+03 | -2.17680182e+03 -2.49711384e+03 5.29990820e+03 37 -4.15016621e+03 -3.75618490e+03 6.06081967e+03 | -4.15016621e+03 -3.75618490e+03 6.06081967e+03 38 -7.21715395e+04 -7.25023485e+04 -1.90279044e+04 | -7.21715395e+04 -7.25023485e+04 -1.90279044e+04 39 7.20615561e+04 7.25214987e+04 1.90749305e+04 | 7.20615561e+04 7.25214987e+04 1.90749305e+04 40 -1.91427802e+03 -3.51500439e+03 -6.43497822e+02 | -1.91427802e+03 -3.51500439e+03 -6.43497822e+02 41 3.38989420e+03 -1.11331193e+03 8.10760946e+01 | 3.38989420e+03 -1.11331193e+03 8.10760946e+01 42 -2.25799934e+05 3.41124306e+05 1.73945320e+06 | -2.25799934e+05 3.41124306e+05 1.73945320e+06 43 1.10777071e+04 6.33565517e+01 -4.41732843e+03 | 1.10777071e+04 6.33565517e+01 -4.41732843e+03 44 -1.45676979e+05 -2.26217611e+05 -2.26768008e+05 | -1.45676979e+05 -2.26217611e+05 -2.26768008e+05 45 1.45694295e+05 2.26212033e+05 2.26778328e+05 | 1.45694295e+05 2.26212033e+05 2.26778328e+05 46 -1.22715940e+03 1.13658990e+03 -6.65550710e+03 | -1.22715940e+03 1.13658990e+03 -6.65550710e+03 47 -2.13060711e+03 2.13554632e+03 8.89692109e+03 | -2.13060711e+03 2.13554632e+03 8.89692109e+03 48 -3.98253935e+02 2.21051455e+02 4.66652646e+02 | -3.98253935e+02 2.21051455e+02 4.66652646e+02 49 -6.22670455e+04 2.67557070e+04 -2.93820249e+04 | -6.22670455e+04 2.67557070e+04 -2.93820249e+04 50 -8.01759786e+03 -3.01599433e+03 4.84539054e+03 | -8.01759786e+03 -3.01599433e+03 4.84539054e+03 51 4.67303266e+03 2.34691008e+03 -1.29243990e+03 | 4.67303266e+03 2.34691008e+03 -1.29243990e+03 52 7.42311698e+04 -9.40850761e+04 -3.81356203e+04 | 7.42311698e+04 -9.40850761e+04 -3.81356203e+04 53 -1.24710696e+04 6.84696591e+04 6.90952957e+04 | -1.24710696e+04 6.84696591e+04 6.90952957e+04 54 -1.21458905e+06 -1.16141096e+06 -7.14456697e+05 | -1.21458905e+06 -1.16141096e+06 -7.14456697e+05 55 1.21407089e+06 1.16200865e+06 7.14717901e+05 | 1.21407089e+06 1.16200865e+06 7.14717901e+05 56 -1.44671433e+05 -3.02499745e+05 -3.00421650e+05 | -1.44671433e+05 -3.02499745e+05 -3.00421650e+05 57 -7.88098317e+06 8.56896545e+06 -9.80791265e+06 | -7.88098317e+06 8.56896545e+06 -9.80791265e+06 58 3.20997367e+03 -4.17643177e+02 8.74772462e+02 | 3.20997367e+03 -4.17643177e+02 8.74772462e+02 59 3.81627470e+02 7.01522659e+02 3.87617265e+02 | 3.81627470e+02 7.01522659e+02 3.87617265e+02 60 8.02352189e+06 -8.26371932e+06 1.01075428e+07 | 8.02352189e+06 -8.26371932e+06 1.01075428e+07 61 3.71215921e+02 -1.30549093e+02 6.41390629e+02 | 3.71215921e+02 -1.30549093e+02 6.41390629e+02 62 -8.76897351e+04 -8.12781944e+04 -1.23130679e+05 | -8.76897351e+04 -8.12781944e+04 -1.23130679e+05 63 9.35647928e+04 8.04593921e+04 1.29793227e+05 | 9.35647928e+04 8.04593921e+04 1.29793227e+05 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mc (Configuration in file "config-Mc.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [10, 20, 13, 12, 57, 24, 30, 37, 43, 11, 0, 9, 3, 2, 51, 52, 62, 34, 36, 35, 1, 56, 61, 31, 5, 42, 63, 46, 59, 60, 6, 23, 33, 32, 17, 19, 18, 7, 54, 50, 55, 44, 25, 8, 41, 48, 27, 53, 45, 58, 39, 14, 15, 47, 38, 40, 21, 4, 49, 28, 29, 22, 16, 26] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1100149.092408557 V(r_1,...,r_N) = 1100149.0924085577 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.00106122e+02 -7.07168413e+02 -6.51095341e+02 | -7.00106122e+02 -7.07168413e+02 -6.51095341e+02 1 6.17438750e+02 5.94621238e+02 5.73725137e+02 | 6.17438750e+02 5.94621238e+02 5.73725137e+02 2 7.82912806e+01 -9.13440288e+00 -1.03399123e+02 | 7.82912806e+01 -9.13440288e+00 -1.03399123e+02 3 9.22216826e+02 -2.85681697e+03 -2.53423089e+03 | 9.22216826e+02 -2.85681697e+03 -2.53423089e+03 4 -7.44561994e+03 -1.77596164e+03 -3.90189791e+03 | -7.44561994e+03 -1.77596164e+03 -3.90189791e+03 5 -8.09095462e+03 2.52321295e+04 -1.78162924e+04 | -8.09095462e+03 2.52321295e+04 -1.78162924e+04 6 -1.20795005e+04 -1.20789667e+04 -1.00384828e+04 | -1.20795005e+04 -1.20789667e+04 -1.00384828e+04 7 8.20009487e+03 1.05660516e+04 9.44512537e+03 | 8.20009487e+03 1.05660516e+04 9.44512537e+03 8 6.16225667e+00 -1.14831210e+01 -2.66681636e-02 | 6.16225667e+00 -1.14831210e+01 -2.66681636e-02 9 -1.96259986e+05 4.36168143e+05 -3.10713801e+05 | -1.96259986e+05 4.36168143e+05 -3.10713801e+05 10 -3.50266469e+02 -2.66537243e+01 -4.07967541e+02 | -3.50266469e+02 -2.66537243e+01 -4.07967541e+02 11 4.05221501e+02 4.09658790e+01 3.45758843e+02 | 4.05221501e+02 4.09658790e+01 3.45758843e+02 12 1.95261000e+05 -4.37303586e+05 3.09699540e+05 | 1.95261000e+05 -4.37303586e+05 3.09699540e+05 13 1.23859741e+03 5.31955669e+02 7.19640504e+02 | 1.23859741e+03 5.31955669e+02 7.19640504e+02 14 -5.50329109e+04 -7.71918699e+03 -2.96621112e+04 | -5.50329109e+04 -7.71918699e+03 -2.96621112e+04 15 -4.45977935e+05 -5.85863276e+05 7.33924346e+04 | -4.45977935e+05 -5.85863276e+05 7.33924346e+04 16 -1.03089108e+03 -1.14612572e+03 -1.03745459e+03 | -1.03089108e+03 -1.14612572e+03 -1.03745459e+03 17 -7.26254272e+03 2.88317949e+03 -2.64245857e+03 | -7.26254272e+03 2.88317949e+03 -2.64245857e+03 18 3.51549645e+03 2.39560789e+03 -4.13086052e+03 | 3.51549645e+03 2.39560789e+03 -4.13086052e+03 19 -1.46531282e+06 2.49350255e+06 -2.25049706e+06 | -1.46531282e+06 2.49350255e+06 -2.25049706e+06 20 3.91671085e+03 3.46101596e+03 1.89193398e+03 | 3.91671085e+03 3.46101596e+03 1.89193398e+03 21 6.71183463e+05 -7.28279837e+05 -5.93658554e+05 | 6.71183463e+05 -7.28279837e+05 -5.93658554e+05 22 -5.72012848e+03 -1.42762942e+03 -2.39747378e+03 | -5.72012848e+03 -1.42762942e+03 -2.39747378e+03 23 4.60888997e+03 2.58984469e+03 1.51968067e+03 | 4.60888997e+03 2.58984469e+03 1.51968067e+03 24 -2.93373435e+01 -1.16386494e+01 -4.09621269e+01 | -2.93373435e+01 -1.16386494e+01 -4.09621269e+01 25 -1.81727782e+03 2.35888420e+02 -1.27780318e+03 | -1.81727782e+03 2.35888420e+02 -1.27780318e+03 26 -4.75805046e+00 9.24373233e+00 -1.74274930e+01 | -4.75805046e+00 9.24373233e+00 -1.74274930e+01 27 5.64755486e+01 1.58036880e+02 -7.26223009e+01 | 5.64755486e+01 1.58036880e+02 -7.26223009e+01 28 4.62758030e+05 6.23640991e+05 -2.45633098e+05 | 4.62758030e+05 6.23640991e+05 -2.45633098e+05 29 1.85743539e+03 1.83694722e+03 8.59306679e+02 | 1.85743539e+03 1.83694722e+03 8.59306679e+02 30 1.46554093e+06 -2.49310636e+06 2.25044705e+06 | 1.46554093e+06 -2.49310636e+06 2.25044705e+06 31 -2.45806022e+01 9.02605212e+01 -2.11751406e+01 | -2.45806022e+01 9.02605212e+01 -2.11751406e+01 32 -1.20196356e+02 -2.31168503e+02 -1.98201927e+02 | -1.20196356e+02 -2.31168503e+02 -1.98201927e+02 33 7.23747664e+04 -8.02731675e+04 -8.91518513e+04 | 7.23747664e+04 -8.02731675e+04 -8.91518513e+04 34 2.14364599e+03 -5.41322827e+03 4.08725814e+03 | 2.14364599e+03 -5.41322827e+03 4.08725814e+03 35 2.90760308e+05 -2.63142918e+05 -6.57730920e+05 | 2.90760308e+05 -2.63142918e+05 -6.57730920e+05 36 -2.27229342e+05 -5.53433642e+05 -3.34951573e+04 | -2.27229342e+05 -5.53433642e+05 -3.34951573e+04 37 2.26719366e+05 5.52748834e+05 3.42124733e+04 | 2.26719366e+05 5.52748834e+05 3.42124733e+04 38 -7.34342583e+04 7.88921717e+04 8.95909486e+04 | -7.34342583e+04 7.88921717e+04 8.95909486e+04 39 3.84775140e+02 5.12369140e+02 8.99277734e+02 | 3.84775140e+02 5.12369140e+02 8.99277734e+02 40 1.55459849e+04 -2.35245317e+04 2.16819339e+04 | 1.55459849e+04 -2.35245317e+04 2.16819339e+04 41 -2.36811044e+05 3.27256552e+05 -3.37259297e+05 | -2.36811044e+05 3.27256552e+05 -3.37259297e+05 42 3.79790107e+04 -3.17484574e+04 2.02678283e+05 | 3.79790107e+04 -3.17484574e+04 2.02678283e+05 43 6.29159875e+01 -4.82031504e+00 -1.86335181e+01 | 6.29159875e+01 -4.82031504e+00 -1.86335181e+01 44 2.36404664e+05 -3.27770343e+05 3.36742464e+05 | 2.36404664e+05 -3.27770343e+05 3.36742464e+05 45 8.45824774e+02 1.13984192e+02 4.89428106e+02 | 8.45824774e+02 1.13984192e+02 4.89428106e+02 46 5.66083198e+02 3.89561462e+02 -3.91345709e+02 | 5.66083198e+02 3.89561462e+02 -3.91345709e+02 47 2.55207410e+01 -2.02964843e+02 2.81700298e+02 | 2.55207410e+01 -2.02964843e+02 2.81700298e+02 48 -6.45789729e+03 -5.12217800e+03 -1.55169624e+04 | -6.45789729e+03 -5.12217800e+03 -1.55169624e+04 49 5.56770245e+03 5.33982367e+03 1.54463033e+04 | 5.56770245e+03 5.33982367e+03 1.54463033e+04 50 -8.03772121e+05 9.25904111e+05 5.33799722e+05 | -8.03772121e+05 9.25904111e+05 5.33799722e+05 51 -1.77734118e+03 1.41970597e+03 -7.41570582e+02 | -1.77734118e+03 1.41970597e+03 -7.41570582e+02 52 -2.92898430e+05 2.61869990e+05 6.55770925e+05 | -2.92898430e+05 2.61869990e+05 6.55770925e+05 53 1.55861878e+03 1.99447075e+03 2.13667654e+03 | 1.55861878e+03 1.99447075e+03 2.13667654e+03 54 -4.94207265e+03 -1.73858876e+03 -5.22488638e+03 | -4.94207265e+03 -1.73858876e+03 -5.22488638e+03 55 4.74900796e+03 2.27780180e+03 5.56311959e+03 | 4.74900796e+03 2.27780180e+03 5.56311959e+03 56 1.36798973e+05 -1.96662552e+05 6.40268055e+04 | 1.36798973e+05 -1.96662552e+05 6.40268055e+04 57 -9.61018372e+05 -4.17501585e+05 6.23503867e+05 | -9.61018372e+05 -4.17501585e+05 6.23503867e+05 58 9.62306268e+05 4.16648773e+05 -6.27030722e+05 | 9.62306268e+05 4.16648773e+05 -6.27030722e+05 59 4.82677742e+02 7.47823268e+02 7.01188104e+02 | 4.82677742e+02 7.47823268e+02 7.01188104e+02 60 -2.82203586e+03 -2.08130403e+03 2.76137561e+02 | -2.82203586e+03 -2.08130403e+03 2.76137561e+02 61 3.19412141e+03 1.23977604e+03 8.97642053e+02 | 3.19412141e+03 1.23977604e+03 8.97642053e+02 62 -9.51266718e+02 -1.02764327e+03 1.43369826e+03 | -9.51266718e+02 -1.02764327e+03 1.43369826e+03 63 7.37302486e+02 9.09737839e+02 9.01758367e+02 | 7.37302486e+02 9.09737839e+02 9.01758367e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Md (Configuration in file "config-Md.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [62, 27, 15, 5, 20, 3, 22, 21, 59, 23, 35, 16, 34, 47, 17, 2, 11, 14, 43, 51, 4, 7, 6, 9, 61, 32, 54, 1, 41, 30, 29, 42, 25, 39, 12, 10, 48, 57, 63, 33, 56, 28, 31, 18, 55, 46, 45, 13, 36, 60, 53, 19, 58, 50, 26, 44, 40, 37, 52, 8, 49, 24, 0, 38] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 391332.9353227686 V(r_1,...,r_N) = 391332.9353227687 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.08879434e+02 -1.68822951e+02 -2.53110374e+02 | -2.08879434e+02 -1.68822951e+02 -2.53110374e+02 1 -1.74887127e+03 -3.06369544e+03 2.53341023e+03 | -1.74887127e+03 -3.06369544e+03 2.53341023e+03 2 1.65076537e+03 2.22804338e+03 -2.99148049e+03 | 1.65076537e+03 2.22804338e+03 -2.99148049e+03 3 -2.08481722e+03 -8.71122495e+03 -7.46356761e+01 | -2.08481722e+03 -8.71122495e+03 -7.46356761e+01 4 4.36100827e+02 -3.50619883e+02 -2.43126168e+02 | 4.36100827e+02 -3.50619883e+02 -2.43126168e+02 5 -2.34829953e+04 9.48933259e+03 -2.80196549e+04 | -2.34829953e+04 9.48933259e+03 -2.80196549e+04 6 -8.37986750e+02 4.67104027e+01 -3.29113996e+02 | -8.37986750e+02 4.67104027e+01 -3.29113996e+02 7 -6.08615623e+05 -2.19631946e+05 5.40945935e+05 | -6.08615623e+05 -2.19631946e+05 5.40945935e+05 8 -3.23426394e+04 -1.84807199e+04 -5.29720185e+04 | -3.23426394e+04 -1.84807199e+04 -5.29720185e+04 9 3.22956964e+04 1.83787929e+04 5.29541171e+04 | 3.22956964e+04 1.83787929e+04 5.29541171e+04 10 -1.37661682e+04 -2.04036069e+03 -3.88798454e+03 | -1.37661682e+04 -2.04036069e+03 -3.88798454e+03 11 1.39128785e+04 2.13263920e+03 3.85631508e+03 | 1.39128785e+04 2.13263920e+03 3.85631508e+03 12 -3.37368452e+03 -3.45412193e+03 -1.83125581e+03 | -3.37368452e+03 -3.45412193e+03 -1.83125581e+03 13 3.39393322e+03 3.44296107e+03 1.86586867e+03 | 3.39393322e+03 3.44296107e+03 1.86586867e+03 14 -7.75007483e+02 -4.74159648e+02 -3.35221389e+02 | -7.75007483e+02 -4.74159648e+02 -3.35221389e+02 15 1.40329404e+03 -9.09065816e+02 -1.16127224e+03 | 1.40329404e+03 -9.09065816e+02 -1.16127224e+03 16 -1.52916330e+02 -2.04436631e+02 -1.70302314e+02 | -1.52916330e+02 -2.04436631e+02 -1.70302314e+02 17 1.40707229e+04 -1.19386738e+04 -1.71014296e+04 | 1.40707229e+04 -1.19386738e+04 -1.71014296e+04 18 9.68380088e+02 1.69853182e+02 -1.18503347e+03 | 9.68380088e+02 1.69853182e+02 -1.18503347e+03 19 -4.23893401e+05 1.85517120e+05 -9.43187205e+03 | -4.23893401e+05 1.85517120e+05 -9.43187205e+03 20 6.09526490e+05 2.21097192e+05 -5.40995558e+05 | 6.09526490e+05 2.21097192e+05 -5.40995558e+05 21 1.65682212e+04 -9.58865632e+03 -1.01794683e+04 | 1.65682212e+04 -9.58865632e+03 -1.01794683e+04 22 -1.49716620e+04 1.18312687e+04 1.83531983e+04 | -1.49716620e+04 1.18312687e+04 1.83531983e+04 23 8.52322145e+01 1.44270770e+02 1.02863654e+02 | 8.52322145e+01 1.44270770e+02 1.02863654e+02 24 1.59934320e+03 8.61123920e+03 -2.49718745e+02 | 1.59934320e+03 8.61123920e+03 -2.49718745e+02 25 -6.02637820e+03 2.28577170e+03 -8.30800218e+03 | -6.02637820e+03 2.28577170e+03 -8.30800218e+03 26 -2.12041905e+03 -1.00285689e+03 -2.43604361e+03 | -2.12041905e+03 -1.00285689e+03 -2.43604361e+03 27 2.12664571e+03 1.00867966e+03 2.42930454e+03 | 2.12664571e+03 1.00867966e+03 2.42930454e+03 28 6.33324486e+03 -2.18356503e+03 8.30488847e+03 | 6.33324486e+03 -2.18356503e+03 8.30488847e+03 29 2.10913464e+02 -6.53718192e+01 7.67892935e+01 | 2.10913464e+02 -6.53718192e+01 7.67892935e+01 30 4.21463647e+05 -1.86312248e+05 6.18646448e+03 | 4.21463647e+05 -1.86312248e+05 6.18646448e+03 31 -1.54205598e+04 2.37060537e+04 -2.44239853e+04 | -1.54205598e+04 2.37060537e+04 -2.44239853e+04 32 -2.00602013e+03 -2.33609554e+03 -3.19107090e+03 | -2.00602013e+03 -2.33609554e+03 -3.19107090e+03 33 3.26357311e+05 -3.44207502e+05 -3.14937434e+05 | 3.26357311e+05 -3.44207502e+05 -3.14937434e+05 34 -1.45712215e+05 -1.29588555e+05 -6.56237623e+04 | -1.45712215e+05 -1.29588555e+05 -6.56237623e+04 35 1.46613600e+05 1.27317926e+05 6.39440220e+04 | 1.46613600e+05 1.27317926e+05 6.39440220e+04 36 -2.01932087e+02 -2.35246997e+02 -3.60359607e+01 | -2.01932087e+02 -2.35246997e+02 -3.60359607e+01 37 -3.33916197e+03 -4.08518518e+03 2.01431311e+03 | -3.33916197e+03 -4.08518518e+03 2.01431311e+03 38 -3.24642935e+05 3.46264265e+05 3.17869541e+05 | -3.24642935e+05 3.46264265e+05 3.17869541e+05 39 2.55961652e+02 2.57080731e+02 2.77352417e+02 | 2.55961652e+02 2.57080731e+02 2.77352417e+02 40 2.32347151e+04 -9.65660576e+03 2.83591138e+04 | 2.32347151e+04 -9.65660576e+03 2.83591138e+04 41 3.23836378e+02 -3.76641779e+02 -9.72950024e+01 | 3.23836378e+02 -3.76641779e+02 -9.72950024e+01 42 -3.96554075e+03 -5.14818661e+02 1.85423147e+03 | -3.96554075e+03 -5.14818661e+02 1.85423147e+03 43 4.60729232e+03 9.84326521e+02 -7.07884185e+02 | 4.60729232e+03 9.84326521e+02 -7.07884185e+02 44 -1.29624335e+01 -6.49928228e+01 2.45530095e+01 | -1.29624335e+01 -6.49928228e+01 2.45530095e+01 45 3.24956226e+01 2.91403051e+01 1.82900994e+01 | 3.24956226e+01 2.91403051e+01 1.82900994e+01 46 1.38675230e+03 -4.44582862e+03 -4.51650634e+03 | 1.38675230e+03 -4.44582862e+03 -4.51650634e+03 47 1.76230530e+03 8.61766143e+03 2.96165309e+03 | 1.76230530e+03 8.61766143e+03 2.96165309e+03 48 -7.55084106e+02 -4.00044045e+02 4.54645017e+02 | -7.55084106e+02 -4.00044045e+02 4.54645017e+02 49 -1.11270208e+03 -5.43681241e+02 2.26599758e+02 | -1.11270208e+03 -5.43681241e+02 2.26599758e+02 50 -1.68206229e+04 1.00827482e+04 8.98854103e+03 | -1.68206229e+04 1.00827482e+04 8.98854103e+03 51 1.02280252e+03 1.13241040e+03 9.47583445e+02 | 1.02280252e+03 1.13241040e+03 9.47583445e+02 52 -8.85789389e+02 1.81777577e+03 2.05137977e+03 | -8.85789389e+02 1.81777577e+03 2.05137977e+03 53 -2.77799725e+05 4.84460850e+04 3.56135113e+05 | -2.77799725e+05 4.84460850e+04 3.56135113e+05 54 -9.60022886e+04 -3.35896435e+04 -3.94675796e+04 | -9.60022886e+04 -3.35896435e+04 -3.94675796e+04 55 9.59474305e+04 3.36148217e+04 3.94612287e+04 | 9.59474305e+04 3.36148217e+04 3.94612287e+04 56 -3.87025955e+02 8.28142240e+02 2.03817392e+02 | -3.87025955e+02 8.28142240e+02 2.03817392e+02 57 -4.42633368e+01 3.70819374e+02 -4.73283184e+02 | -4.42633368e+01 3.70819374e+02 -4.73283184e+02 58 1.76503061e+04 -2.27476736e+04 2.76671169e+04 | 1.76503061e+04 -2.27476736e+04 2.76671169e+04 59 2.67923911e+01 1.49589286e+01 5.66039494e+00 | 2.67923911e+01 1.49589286e+01 5.66039494e+00 60 -1.88409841e+05 -4.90027272e+05 -2.76032544e+05 | -1.88409841e+05 -4.90027272e+05 -2.76032544e+05 61 1.88919045e+05 4.89928491e+05 2.76377090e+05 | 1.88919045e+05 4.89928491e+05 2.76377090e+05 62 2.77747894e+05 -4.83953171e+04 -3.55808219e+05 | 2.77747894e+05 -4.83953171e+04 -3.55808219e+05 63 -1.39302328e+01 -9.30601527e-01 2.09018285e+01 | -1.39302328e+01 -9.30601527e-01 2.09018285e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mg (Configuration in file "config-Mg.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 19, 8, 38, 7, 62, 49, 4, 2, 54, 21, 39, 15, 48, 28, 12, 61, 59, 36, 1, 29, 10, 41, 53, 57, 37, 40, 44, 14, 20, 51, 45, 55, 52, 50, 56, 18, 25, 3, 11, 26, 22, 43, 42, 27, 31, 47, 46, 13, 6, 34, 30, 33, 23, 9, 32, 35, 24, 60, 17, 58, 16, 5, 0] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 4396.108031996394 V(r_1,...,r_N) = 4396.1080319964 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.05425224e+00 -4.67880920e+00 -7.77036135e-01 | -6.05425224e+00 -4.67880920e+00 -7.77036135e-01 1 -9.30469337e+02 9.92814991e+02 -9.38939462e+02 | -9.30469337e+02 9.92814991e+02 -9.38939462e+02 2 -5.14279243e+01 -1.81430185e+01 -5.97397182e+01 | -5.14279243e+01 -1.81430185e+01 -5.97397182e+01 3 -6.13814482e+01 8.40488916e+01 -4.51737265e+01 | -6.13814482e+01 8.40488916e+01 -4.51737265e+01 4 9.36971294e+02 -9.89219746e+02 9.39232201e+02 | 9.36971294e+02 -9.89219746e+02 9.39232201e+02 5 -1.81288212e+01 8.86061545e+00 -1.95512471e+01 | -1.81288212e+01 8.86061545e+00 -1.95512471e+01 6 -1.04171518e+01 -1.23981224e+01 -1.73700204e+00 | -1.04171518e+01 -1.23981224e+01 -1.73700204e+00 7 -8.80568033e+01 8.09740307e+01 -1.34013932e+02 | -8.80568033e+01 8.09740307e+01 -1.34013932e+02 8 -3.35872466e+00 -4.40098720e+00 -1.55151720e+00 | -3.35872466e+00 -4.40098720e+00 -1.55151720e+00 9 6.58142863e+01 -2.71919154e+01 -6.98671617e+01 | 6.58142863e+01 -2.71919154e+01 -6.98671617e+01 10 -1.27060864e+01 -2.11600267e+03 -1.19677347e+03 | -1.27060864e+01 -2.11600267e+03 -1.19677347e+03 11 1.42672848e+02 1.82313452e+03 7.36016101e+02 | 1.42672848e+02 1.82313452e+03 7.36016101e+02 12 -1.48362052e+01 -6.06823739e+00 -1.35209605e+01 | -1.48362052e+01 -6.06823739e+00 -1.35209605e+01 13 1.45712867e+01 6.33034577e+00 1.36582687e+01 | 1.45712867e+01 6.33034577e+00 1.36582687e+01 14 4.98306798e+01 -5.26302418e+01 1.67753954e+02 | 4.98306798e+01 -5.26302418e+01 1.67753954e+02 15 1.56639227e+01 -7.10401789e+00 -1.15207304e+01 | 1.56639227e+01 -7.10401789e+00 -1.15207304e+01 16 -1.10477581e+01 -5.98101944e+00 -1.41611289e+01 | -1.10477581e+01 -5.98101944e+00 -1.41611289e+01 17 2.73079700e+00 9.91735848e+00 8.13075709e+00 | 2.73079700e+00 9.91735848e+00 8.13075709e+00 18 -1.76093821e+01 -1.30269927e+01 -4.97422697e+01 | -1.76093821e+01 -1.30269927e+01 -4.97422697e+01 19 -1.85437577e+03 1.04667217e+03 -1.00045161e+03 | -1.85437577e+03 1.04667217e+03 -1.00045161e+03 20 1.65877304e+01 2.11008236e+01 1.13791667e+01 | 1.65877304e+01 2.11008236e+01 1.13791667e+01 21 -2.96497601e+00 2.50868464e+00 -2.72095570e+00 | -2.96497601e+00 2.50868464e+00 -2.72095570e+00 22 4.41084136e-02 8.01965418e-02 4.47025905e-02 | 4.41084136e-02 8.01965418e-02 4.47025905e-02 23 -2.96533374e+02 2.43260238e+02 -3.70728691e+02 | -2.96533374e+02 2.43260238e+02 -3.70728691e+02 24 6.04714389e+00 4.69590707e+00 -4.20264468e+00 | 6.04714389e+00 4.69590707e+00 -4.20264468e+00 25 -2.15803419e+03 -2.06812466e+03 1.84633811e+03 | -2.15803419e+03 -2.06812466e+03 1.84633811e+03 26 2.15171634e+03 2.07456725e+03 -1.85163833e+03 | 2.15171634e+03 2.07456725e+03 -1.85163833e+03 27 -1.80901693e-02 -5.25393805e-02 2.05909604e-01 | -1.80901693e-02 -5.25393805e-02 2.05909604e-01 28 -1.28551721e+02 2.80675695e+02 4.58333302e+02 | -1.28551721e+02 2.80675695e+02 4.58333302e+02 29 8.78603017e+00 -7.71754188e+00 -6.04033997e-01 | 8.78603017e+00 -7.71754188e+00 -6.04033997e-01 30 1.87132718e+03 -1.03428123e+03 1.04909928e+03 | 1.87132718e+03 -1.03428123e+03 1.04909928e+03 31 6.16297570e-02 2.34316633e+00 6.92275861e-01 | 6.16297570e-02 2.34316633e+00 6.92275861e-01 32 -2.86907411e-01 -8.68221989e-01 -7.79565394e-01 | -2.86907411e-01 -8.68221989e-01 -7.79565394e-01 33 7.85977770e+00 -1.04000426e+01 -9.82484209e+00 | 7.85977770e+00 -1.04000426e+01 -9.82484209e+00 34 8.51710942e+01 -7.81498556e+01 1.42822418e+02 | 8.51710942e+01 -7.81498556e+01 1.42822418e+02 35 -3.26311821e+03 -2.89425672e+03 5.96618674e+03 | -3.26311821e+03 -2.89425672e+03 5.96618674e+03 36 -1.00493881e+04 -1.22857530e+04 -1.05171295e+04 | -1.00493881e+04 -1.22857530e+04 -1.05171295e+04 37 1.00493164e+04 1.22860474e+04 1.05169319e+04 | 1.00493164e+04 1.22860474e+04 1.05169319e+04 38 -3.71087119e+01 2.39175898e+00 -1.43669241e+01 | -3.71087119e+01 2.39175898e+00 -1.43669241e+01 39 2.93043340e+01 8.36520243e+00 2.56846136e+01 | 2.93043340e+01 8.36520243e+00 2.56846136e+01 40 -1.11901556e+00 -2.89267795e+01 1.38958800e+01 | -1.11901556e+00 -2.89267795e+01 1.38958800e+01 41 -2.54014122e+01 -4.42273684e+01 -9.74077532e+00 | -2.54014122e+01 -4.42273684e+01 -9.74077532e+00 42 -1.17806977e+03 -1.24978768e+03 -3.59441360e+02 | -1.17806977e+03 -1.24978768e+03 -3.59441360e+02 43 1.27813750e+03 1.27487624e+03 3.07181869e+02 | 1.27813750e+03 1.27487624e+03 3.07181869e+02 44 5.18229303e-01 -1.68608647e+00 1.07938495e+00 | 5.18229303e-01 -1.68608647e+00 1.07938495e+00 45 1.27143763e-01 3.12145647e-01 2.08473519e-01 | 1.27143763e-01 3.12145647e-01 2.08473519e-01 46 -2.36495486e+01 6.51350726e+00 1.51791298e+01 | -2.36495486e+01 6.51350726e+00 1.51791298e+01 47 4.67237330e+00 4.25719789e+00 9.38947173e+00 | 4.67237330e+00 4.25719789e+00 9.38947173e+00 48 -1.21358957e+01 -1.21450384e+01 -1.01326940e+01 | -1.21358957e+01 -1.21450384e+01 -1.01326940e+01 49 -1.02372652e+01 -2.08036764e+00 1.79394774e+01 | -1.02372652e+01 -2.08036764e+00 1.79394774e+01 50 2.83505796e+02 -2.64975599e+02 3.09996647e+02 | 2.83505796e+02 -2.64975599e+02 3.09996647e+02 51 7.60641279e+00 4.86462048e+01 4.20784727e+01 | 7.60641279e+00 4.86462048e+01 4.20784727e+01 52 -1.67018610e-01 -5.40921690e+00 1.38940873e+01 | -1.67018610e-01 -5.40921690e+00 1.38940873e+01 53 2.89085246e+00 5.46442457e+00 5.01928223e+00 | 2.89085246e+00 5.46442457e+00 5.01928223e+00 54 -1.77703767e+01 -1.32634078e+01 -1.02245456e+01 | -1.77703767e+01 -1.32634078e+01 -1.02245456e+01 55 1.66602331e+01 1.40177279e+01 1.11518676e+01 | 1.66602331e+01 1.40177279e+01 1.11518676e+01 56 3.25323110e+03 2.88845174e+03 -5.96652879e+03 | 3.25323110e+03 2.88845174e+03 -5.96652879e+03 57 3.14550870e+00 6.78121638e-01 2.31847215e+00 | 3.14550870e+00 6.78121638e-01 2.31847215e+00 58 -3.96902602e+00 1.20758957e+01 7.07929812e+00 | -3.96902602e+00 1.20758957e+01 7.07929812e+00 59 1.34778899e+00 1.09023141e+00 2.17763308e+00 | 1.34778899e+00 1.09023141e+00 2.17763308e+00 60 -3.51249739e+01 2.80292556e+01 4.35494093e+01 | -3.51249739e+01 2.80292556e+01 4.35494093e+01 61 -1.26421964e-01 7.15239468e-04 -1.39191396e-01 | -1.26421964e-01 7.15239468e-04 -1.39191396e-01 62 1.55925510e+01 -4.17258592e+00 -3.14258293e-02 | 1.55925510e+01 -4.17258592e+00 -3.14258293e-02 63 1.73223785e+00 -7.88629696e-02 1.10664882e+00 | 1.73223785e+00 -7.88629696e-02 1.10664882e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mn (Configuration in file "config-Mn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 49, 10, 16, 43, 18, 23, 15, 55, 38, 2, 29, 48, 62, 32, 7, 3, 58, 5, 56, 39, 22, 21, 6, 36, 51, 53, 35, 44, 11, 42, 37, 14, 59, 57, 27, 24, 31, 9, 20, 54, 61, 30, 4, 28, 60, 52, 50, 12, 1, 47, 25, 46, 26, 40, 8, 19, 34, 17, 33, 45, 41, 13, 0] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 36417.94145417565 V(r_1,...,r_N) = 36417.94145417558 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.96122325e+02 -1.91272828e+02 -2.71969949e+02 | -2.96122325e+02 -1.91272828e+02 -2.71969949e+02 1 2.71738040e+02 2.00647500e+02 2.12936112e+02 | 2.71738040e+02 2.00647500e+02 2.12936112e+02 2 -8.84513291e+00 1.10753776e+01 -1.09836734e+01 | -8.84513291e+00 1.10753776e+01 -1.09836734e+01 3 -3.65890740e+04 4.81213518e+04 -8.23159999e+04 | -3.65890740e+04 4.81213518e+04 -8.23159999e+04 4 1.66551966e+01 -3.10659625e+01 4.66532725e+01 | 1.66551966e+01 -3.10659625e+01 4.66532725e+01 5 -1.94919468e+03 -2.78469494e+03 1.70224328e+03 | -1.94919468e+03 -2.78469494e+03 1.70224328e+03 6 -5.05425734e+00 1.11289517e+01 1.13799466e+01 | -5.05425734e+00 1.11289517e+01 1.13799466e+01 7 1.40008678e+03 -1.82037215e+03 -2.03834718e+01 | 1.40008678e+03 -1.82037215e+03 -2.03834718e+01 8 9.18029156e+00 -1.29400429e+01 4.79784076e+00 | 9.18029156e+00 -1.29400429e+01 4.79784076e+00 9 -2.92489411e+02 1.80132926e+02 1.67771033e+02 | -2.92489411e+02 1.80132926e+02 1.67771033e+02 10 -5.73814161e+01 -1.80704309e+02 -4.25350752e+02 | -5.73814161e+01 -1.80704309e+02 -4.25350752e+02 11 2.64563534e+02 2.83964740e+02 2.05106713e+02 | 2.64563534e+02 2.83964740e+02 2.05106713e+02 12 8.45606191e+01 -2.82253493e+02 5.49117503e+01 | 8.45606191e+01 -2.82253493e+02 5.49117503e+01 13 6.44560800e+01 -2.65866288e+01 -7.19398338e+01 | 6.44560800e+01 -2.65866288e+01 -7.19398338e+01 14 3.86217957e+04 -4.53532105e+04 8.05843780e+04 | 3.86217957e+04 -4.53532105e+04 8.05843780e+04 15 -2.71927039e+02 -5.06149141e+03 3.14957812e+03 | -2.71927039e+02 -5.06149141e+03 3.14957812e+03 16 -2.93402795e+00 -1.83486626e+00 -2.04516983e+00 | -2.93402795e+00 -1.83486626e+00 -2.04516983e+00 17 -1.28363371e+02 1.25375124e+02 -6.44995762e+01 | -1.28363371e+02 1.25375124e+02 -6.44995762e+01 18 -2.05087695e+02 -3.91264236e+02 -3.16982542e+02 | -2.05087695e+02 -3.91264236e+02 -3.16982542e+02 19 9.43381567e+01 4.92865876e+02 2.05128364e+02 | 9.43381567e+01 4.92865876e+02 2.05128364e+02 20 7.82402840e+01 -1.28539015e+02 9.28810308e+01 | 7.82402840e+01 -1.28539015e+02 9.28810308e+01 21 1.27141992e+02 -1.41635474e+02 -1.27971443e+02 | 1.27141992e+02 -1.41635474e+02 -1.27971443e+02 22 -7.25749159e+00 -6.89417106e+00 -5.10648433e+00 | -7.25749159e+00 -6.89417106e+00 -5.10648433e+00 23 -3.22218856e+04 4.59031314e+04 -1.74698104e+04 | -3.22218856e+04 4.59031314e+04 -1.74698104e+04 24 -2.23535556e+01 -3.23527464e+01 -2.63149694e+01 | -2.23535556e+01 -3.23527464e+01 -2.63149694e+01 25 1.45696099e+03 -3.15545976e+03 -1.26738892e+03 | 1.45696099e+03 -3.15545976e+03 -1.26738892e+03 26 1.07877441e+02 9.59623872e+01 -1.07432199e+02 | 1.07877441e+02 9.59623872e+01 -1.07432199e+02 27 1.98945355e+01 1.47887897e+01 2.28533184e+01 | 1.98945355e+01 1.47887897e+01 2.28533184e+01 28 2.95717258e+02 5.02352399e+03 -3.12621186e+03 | 2.95717258e+02 5.02352399e+03 -3.12621186e+03 29 2.36932086e+04 -4.64812091e+04 -1.43013047e+04 | 2.36932086e+04 -4.64812091e+04 -1.43013047e+04 30 -1.48815096e+03 2.90958835e+03 9.83091128e+02 | -1.48815096e+03 2.90958835e+03 9.83091128e+02 31 4.71224533e+01 1.31346814e+02 4.66721261e+02 | 4.71224533e+01 1.31346814e+02 4.66721261e+02 32 -8.59776943e+01 -1.09662656e+02 -4.14166459e+01 | -8.59776943e+01 -1.09662656e+02 -4.14166459e+01 33 -5.13303200e+03 -9.98755070e+02 7.72796006e+03 | -5.13303200e+03 -9.98755070e+02 7.72796006e+03 34 5.14885432e+03 1.14808198e+03 -7.69482486e+03 | 5.14885432e+03 1.14808198e+03 -7.69482486e+03 35 -2.37074790e+01 -8.63681121e+00 -2.07182149e+01 | -2.37074790e+01 -8.63681121e+00 -2.07182149e+01 36 3.56485609e+01 -4.32540726e+01 3.79135771e+01 | 3.56485609e+01 -4.32540726e+01 3.79135771e+01 37 -5.42245142e+00 -3.43104441e+00 6.12587111e+00 | -5.42245142e+00 -3.43104441e+00 6.12587111e+00 38 -1.72915342e+01 1.14533558e+01 6.10983014e+00 | -1.72915342e+01 1.14533558e+01 6.10983014e+00 39 1.53027133e+00 -6.85486627e-01 2.73504773e+00 | 1.53027133e+00 -6.85486627e-01 2.73504773e+00 40 -6.95279693e+01 -1.92894935e+02 -9.15317436e+01 | -6.95279693e+01 -1.92894935e+02 -9.15317436e+01 41 1.38219707e+03 -1.46427227e+03 -8.70796926e+02 | 1.38219707e+03 -1.46427227e+03 -8.70796926e+02 42 1.41515541e+03 5.19168969e+02 -2.13354769e+03 | 1.41515541e+03 5.19168969e+02 -2.13354769e+03 43 3.25066148e+00 6.05757541e+00 2.16461572e+00 | 3.25066148e+00 6.05757541e+00 2.16461572e+00 44 -3.14485998e+04 -3.68733825e+04 -2.13377274e+04 | -3.14485998e+04 -3.68733825e+04 -2.13377274e+04 45 3.14490354e+04 3.68725742e+04 2.13380551e+04 | 3.14490354e+04 3.68725742e+04 2.13380551e+04 46 -4.32026082e+03 1.14899124e+02 2.16138564e+03 | -4.32026082e+03 1.14899124e+02 2.16138564e+03 47 1.54381587e+03 1.02373116e+03 1.02458581e+03 | 1.54381587e+03 1.02373116e+03 1.02458581e+03 48 -1.40040325e+03 1.82354625e+03 1.88417014e+01 | -1.40040325e+03 1.82354625e+03 1.88417014e+01 49 7.72924603e+01 -1.44744540e+02 -2.89135099e+01 | 7.72924603e+01 -1.44744540e+02 -2.89135099e+01 50 3.21038744e+04 -4.57566490e+04 1.76037991e+04 | 3.21038744e+04 -4.57566490e+04 1.76037991e+04 51 -1.26737793e+02 4.93391188e+02 -8.77464818e+02 | -1.26737793e+02 4.93391188e+02 -8.77464818e+02 52 -6.44964150e+01 -1.42767984e+02 -1.25333297e+02 | -6.44964150e+01 -1.42767984e+02 -1.25333297e+02 53 -3.56180274e+03 -2.86205704e+03 3.51300580e+03 | -3.56180274e+03 -2.86205704e+03 3.51300580e+03 54 -9.31937267e+01 1.44530900e+02 4.89444092e+00 | -9.31937267e+01 1.44530900e+02 4.89444092e+00 55 1.48474322e+01 2.21944161e+00 2.12127630e+01 | 1.48474322e+01 2.21944161e+00 2.12127630e+01 56 -1.30514892e+04 -7.04159438e+03 -6.87753364e+03 | -1.30514892e+04 -7.04159438e+03 -6.87753364e+03 57 1.07762688e+04 8.58876218e+03 1.70203749e+03 | 1.07762688e+04 8.58876218e+03 1.70203749e+03 58 -2.37072552e+04 4.64701392e+04 1.42641231e+04 | -2.37072552e+04 4.64701392e+04 1.42641231e+04 59 1.19780220e+01 1.63145416e+01 2.79186467e+01 | 1.19780220e+01 1.63145416e+01 2.79186467e+01 60 2.21111742e+03 -1.56463139e+03 5.09500973e+03 | 2.21111742e+03 -1.56463139e+03 5.09500973e+03 61 7.12471266e+01 3.74801542e+01 7.16443932e+01 | 7.12471266e+01 3.74801542e+01 7.16443932e+01 62 3.75550276e+03 2.51511011e+03 -2.50740375e+03 | 3.75550276e+03 2.51511011e+03 -2.50740375e+03 63 1.65070631e-01 -1.14349165e+00 -1.04565438e+00 | 1.65070631e-01 -1.14349165e+00 -1.04565438e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [37, 9, 24, 17, 62, 48, 30, 50, 11, 1, 22, 8, 27, 59, 39, 47, 43, 3, 35, 46, 54, 53, 10, 56, 2, 33, 52, 12, 32, 31, 6, 29, 28, 25, 60, 18, 57, 0, 41, 14, 42, 38, 40, 16, 58, 49, 19, 15, 5, 45, 7, 55, 26, 21, 20, 51, 23, 36, 44, 13, 34, 63, 4, 61] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1902608.62468011 V(r_1,...,r_N) = 1902608.6246801117 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.00180877e+03 -6.16586327e+02 -8.97318173e+02 | -1.00180877e+03 -6.16586327e+02 -8.97318173e+02 1 2.12212040e+01 1.51500932e+03 -8.94062487e+02 | 2.12212040e+01 1.51500932e+03 -8.94062487e+02 2 -1.34735081e+04 -2.18707122e+05 -4.94607666e+05 | -1.34735081e+04 -2.18707122e+05 -4.94607666e+05 3 5.29821473e+04 -4.26026812e+04 3.13832046e+05 | 5.29821473e+04 -4.26026812e+04 3.13832046e+05 4 -2.84377155e+04 -1.67913629e+04 -1.47730135e+04 | -2.84377155e+04 -1.67913629e+04 -1.47730135e+04 5 2.96313440e+04 1.56784630e+04 1.62212491e+04 | 2.96313440e+04 1.56784630e+04 1.62212491e+04 6 -2.64902866e+02 1.84294697e+02 3.62285298e+02 | -2.64902866e+02 1.84294697e+02 3.62285298e+02 7 4.01321071e+06 -2.26753643e+06 -8.46911652e+06 | 4.01321071e+06 -2.26753643e+06 -8.46911652e+06 8 -4.67352571e+02 -8.02758520e+02 -6.23162737e+02 | -4.67352571e+02 -8.02758520e+02 -6.23162737e+02 9 2.79708751e+05 -2.04160603e+05 -4.05764250e+05 | 2.79708751e+05 -2.04160603e+05 -4.05764250e+05 10 1.08999568e+03 3.49739128e+02 -1.28249673e+03 | 1.08999568e+03 3.49739128e+02 -1.28249673e+03 11 5.38840239e+02 -6.34932541e+00 -3.28913884e+02 | 5.38840239e+02 -6.34932541e+00 -3.28913884e+02 12 -5.98770922e+02 -1.09458134e+03 -5.66538523e+02 | -5.98770922e+02 -1.09458134e+03 -5.66538523e+02 13 7.98946914e+02 1.09590020e+03 3.15889396e+02 | 7.98946914e+02 1.09590020e+03 3.15889396e+02 14 -2.88727419e+05 1.92133984e+05 3.92169517e+05 | -2.88727419e+05 1.92133984e+05 3.92169517e+05 15 8.28063845e+03 1.17988728e+04 1.54578048e+04 | 8.28063845e+03 1.17988728e+04 1.54578048e+04 16 -1.67351097e+02 -1.89876542e+02 -2.30458834e+02 | -1.67351097e+02 -1.89876542e+02 -2.30458834e+02 17 -5.72126176e+02 -6.90062053e+03 2.26684753e+03 | -5.72126176e+02 -6.90062053e+03 2.26684753e+03 18 -3.36166814e+05 -2.61942254e+05 -2.31338172e+05 | -3.36166814e+05 -2.61942254e+05 -2.31338172e+05 19 3.37816378e+05 2.68488420e+05 2.27765526e+05 | 3.37816378e+05 2.68488420e+05 2.27765526e+05 20 -3.89443217e+04 2.60238091e+05 1.80699258e+05 | -3.89443217e+04 2.60238091e+05 1.80699258e+05 21 6.20044526e+02 -7.54265883e+02 -2.87733739e+03 | 6.20044526e+02 -7.54265883e+02 -2.87733739e+03 22 -1.82854389e+03 7.62039756e+02 7.28983070e+02 | -1.82854389e+03 7.62039756e+02 7.28983070e+02 23 -4.10105077e+01 8.61886008e+02 3.27013135e+02 | -4.10105077e+01 8.61886008e+02 3.27013135e+02 24 -3.16966553e+04 -3.34682540e+04 -3.73473661e+04 | -3.16966553e+04 -3.34682540e+04 -3.73473661e+04 25 1.20106801e+04 3.31669829e+04 -6.77546155e+03 | 1.20106801e+04 3.31669829e+04 -6.77546155e+03 26 -1.68277586e+05 -2.42843925e+05 -2.43787898e+05 | -1.68277586e+05 -2.42843925e+05 -2.43787898e+05 27 1.68260423e+05 2.42822520e+05 2.43806472e+05 | 1.68260423e+05 2.42822520e+05 2.43806472e+05 28 2.39595270e+04 -2.01804069e+04 2.96287399e+04 | 2.39595270e+04 -2.01804069e+04 2.96287399e+04 29 4.62279306e+05 -3.37802100e+05 -1.60057313e+06 | 4.62279306e+05 -3.37802100e+05 -1.60057313e+06 30 -9.50297022e+03 1.15214978e+04 6.12469733e+03 | -9.50297022e+03 1.15214978e+04 6.12469733e+03 31 -9.22983722e+01 4.25061770e+02 -1.88010231e+01 | -9.22983722e+01 4.25061770e+02 -1.88010231e+01 32 -2.89500246e+02 -4.16521099e+02 -7.16444293e+02 | -2.89500246e+02 -4.16521099e+02 -7.16444293e+02 33 2.41076439e+02 1.28005119e+02 6.88453485e+01 | 2.41076439e+02 1.28005119e+02 6.88453485e+01 34 1.84814757e+02 -2.18039909e+02 3.41605675e+01 | 1.84814757e+02 -2.18039909e+02 3.41605675e+01 35 7.90165970e+04 -1.03522118e+05 -9.23277031e+04 | 7.90165970e+04 -1.03522118e+05 -9.23277031e+04 36 -1.88469477e+02 -9.83851362e+02 -2.49270553e+02 | -1.88469477e+02 -9.83851362e+02 -2.49270553e+02 37 -4.84303970e+04 -2.39819256e+04 1.19638538e+04 | -4.84303970e+04 -2.39819256e+04 1.19638538e+04 38 -3.85456475e+02 4.10710393e+02 3.71989914e+02 | -3.85456475e+02 4.10710393e+02 3.71989914e+02 39 -1.81045886e+03 -1.83958672e+03 9.88771824e+02 | -1.81045886e+03 -1.83958672e+03 9.88771824e+02 40 -3.03979393e+06 -1.59906493e+06 -3.06002973e+06 | -3.03979393e+06 -1.59906493e+06 -3.06002973e+06 41 3.03256120e+06 1.59352876e+06 3.06575560e+06 | 3.03256120e+06 1.59352876e+06 3.06575560e+06 42 6.23486108e+03 4.75692147e+03 -5.80523204e+03 | 6.23486108e+03 4.75692147e+03 -5.80523204e+03 43 8.57917885e+02 6.84046135e+02 3.17781132e+02 | 8.57917885e+02 6.84046135e+02 3.17781132e+02 44 -1.98118392e+04 -4.43062255e+04 -3.36206664e+04 | -1.98118392e+04 -4.43062255e+04 -3.36206664e+04 45 1.98005576e+04 4.43208126e+04 3.36073048e+04 | 1.98005576e+04 4.43208126e+04 3.36073048e+04 46 4.89165149e+04 2.47565215e+04 -1.15025440e+04 | 4.89165149e+04 2.47565215e+04 -1.15025440e+04 47 -6.61668544e+03 -5.53383808e+03 1.23227432e+04 | -6.61668544e+03 -5.53383808e+03 1.23227432e+04 48 -4.01389702e+06 2.26682649e+06 8.46860021e+06 | -4.01389702e+06 2.26682649e+06 8.46860021e+06 49 -2.53561912e+05 -1.66762312e+05 1.33645008e+05 | -2.53561912e+05 -1.66762312e+05 1.33645008e+05 50 2.54780418e+05 1.67699120e+05 -1.32818109e+05 | 2.54780418e+05 1.67699120e+05 -1.32818109e+05 51 -2.52653008e+03 2.78476251e+03 -4.61274151e+03 | -2.52653008e+03 2.78476251e+03 -4.61274151e+03 52 -7.80626613e+04 1.02639594e+05 9.00577296e+04 | -7.80626613e+04 1.02639594e+05 9.00577296e+04 53 -2.51817800e+02 2.14562429e+03 3.30519927e+03 | -2.51817800e+02 2.14562429e+03 3.30519927e+03 54 -3.32253787e+03 -1.45842929e+02 1.23918110e+03 | -3.32253787e+03 -1.45842929e+02 1.23918110e+03 55 9.39167875e+02 1.68637323e+03 1.14845751e+03 | 9.39167875e+02 1.68637323e+03 1.14845751e+03 56 7.19555187e+02 -1.49691225e+03 -2.09536605e+03 | 7.19555187e+02 -1.49691225e+03 -2.09536605e+03 57 -1.40925931e+03 1.97027705e+02 2.93984409e+03 | -1.40925931e+03 1.97027705e+02 2.93984409e+03 58 -4.54825775e+05 3.47921803e+05 1.60700849e+06 | -4.54825775e+05 3.47921803e+05 1.60700849e+06 59 5.02630822e+01 6.84876515e+01 6.47947981e+01 | 5.02630822e+01 6.84876515e+01 6.47947981e+01 60 6.18488815e+03 4.65730653e+03 -1.29498418e+04 | 6.18488815e+03 4.65730653e+03 -1.29498418e+04 61 7.11124819e+02 7.06337767e+02 9.07046813e+02 | 7.11124819e+02 7.06337767e+02 9.07046813e+02 62 -6.72861908e+02 -7.06960101e+03 2.68580838e+03 | -6.72861908e+02 -7.06960101e+03 2.68580838e+03 63 3.71036640e+03 4.78040784e+03 1.79106197e+03 | 3.71036640e+03 4.78040784e+03 1.79106197e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mt (Configuration in file "config-Mt.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [4, 8, 27, 51, 0, 28, 53, 32, 1, 30, 58, 36, 50, 52, 19, 26, 22, 24, 54, 14, 31, 57, 16, 56, 17, 61, 15, 2, 5, 39, 9, 20, 7, 35, 44, 33, 11, 49, 62, 29, 42, 47, 40, 59, 34, 55, 48, 41, 46, 37, 12, 3, 13, 6, 18, 45, 23, 21, 10, 43, 63, 25, 38, 60] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 221827.1197649093 V(r_1,...,r_N) = 221827.1197649094 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.80715258e+02 -7.67565341e+02 2.05310643e+02 | -4.80715258e+02 -7.67565341e+02 2.05310643e+02 1 -1.38357790e+04 -2.60334768e+03 7.74120264e+02 | -1.38357790e+04 -2.60334768e+03 7.74120264e+02 2 1.43137463e+04 3.40123825e+03 -9.94005971e+02 | 1.43137463e+04 3.40123825e+03 -9.94005971e+02 3 2.72920820e+02 -2.76563077e+02 -1.40711407e+03 | 2.72920820e+02 -2.76563077e+02 -1.40711407e+03 4 -2.24921930e+02 -1.50281445e+02 -2.18125095e+02 | -2.24921930e+02 -1.50281445e+02 -2.18125095e+02 5 9.50533255e+01 -2.56717169e+01 4.44595212e+02 | 9.50533255e+01 -2.56717169e+01 4.44595212e+02 6 -2.05150876e+03 -1.41414767e+03 8.22294979e+01 | -2.05150876e+03 -1.41414767e+03 8.22294979e+01 7 1.14116682e+03 4.58512172e+02 1.61799210e+02 | 1.14116682e+03 4.58512172e+02 1.61799210e+02 8 -2.38741980e+00 3.19599662e+00 2.64558052e+00 | -2.38741980e+00 3.19599662e+00 2.64558052e+00 9 2.20497658e+03 -1.82411070e+03 -1.15325594e+03 | 2.20497658e+03 -1.82411070e+03 -1.15325594e+03 10 3.83217044e-01 -9.43446366e+00 -5.33620238e+00 | 3.83217044e-01 -9.43446366e+00 -5.33620238e+00 11 1.81918055e+02 1.59336560e+01 1.24030114e+01 | 1.81918055e+02 1.59336560e+01 1.24030114e+01 12 -4.02536043e+02 -1.67933772e+02 -8.68510133e+02 | -4.02536043e+02 -1.67933772e+02 -8.68510133e+02 13 6.18449975e+02 4.68554875e+01 8.18173244e+02 | 6.18449975e+02 4.68554875e+01 8.18173244e+02 14 -7.99082158e+02 -2.59582501e+00 9.40231605e+02 | -7.99082158e+02 -2.59582501e+00 9.40231605e+02 15 -1.11301606e+01 1.14538151e+02 -4.99146634e-01 | -1.11301606e+01 1.14538151e+02 -4.99146634e-01 16 -5.88486370e+01 -9.44773329e+01 -4.76291447e+01 | -5.88486370e+01 -9.44773329e+01 -4.76291447e+01 17 -4.48287271e+02 -7.17916523e+02 3.65250829e+02 | -4.48287271e+02 -7.17916523e+02 3.65250829e+02 18 6.12542152e+02 5.72036853e+02 -4.06881426e+02 | 6.12542152e+02 5.72036853e+02 -4.06881426e+02 19 -2.00870775e+02 1.06964714e+02 -1.11743598e+02 | -2.00870775e+02 1.06964714e+02 -1.11743598e+02 20 -2.30444264e+05 -8.44658617e+04 -1.43407575e+05 | -2.30444264e+05 -8.44658617e+04 -1.43407575e+05 21 2.27074845e+05 8.82545258e+04 1.40385054e+05 | 2.27074845e+05 8.82545258e+04 1.40385054e+05 22 -1.08996547e+02 2.23246626e+02 9.09657415e+01 | -1.08996547e+02 2.23246626e+02 9.09657415e+01 23 8.03588082e+00 -6.75274124e+00 -3.64598159e-02 | 8.03588082e+00 -6.75274124e+00 -3.64598159e-02 24 -1.35672972e-01 -6.00924577e+00 2.38960361e-01 | -1.35672972e-01 -6.00924577e+00 2.38960361e-01 25 -2.64827515e+03 3.88814146e+03 -3.97464391e+02 | -2.64827515e+03 3.88814146e+03 -3.97464391e+02 26 -2.11610959e+01 -1.23195860e+01 3.58091097e-01 | -2.11610959e+01 -1.23195860e+01 3.58091097e-01 27 1.55941264e+01 6.77975169e+00 7.81274475e+00 | 1.55941264e+01 6.77975169e+00 7.81274475e+00 28 2.45130617e+03 -3.91298664e+03 4.05855181e+02 | 2.45130617e+03 -3.91298664e+03 4.05855181e+02 29 -6.02450445e-02 8.59827614e+00 1.23071927e-01 | -6.02450445e-02 8.59827614e+00 1.23071927e-01 30 -1.65688530e+05 -2.34275872e+05 -3.93575421e+05 | -1.65688530e+05 -2.34275872e+05 -3.93575421e+05 31 1.63036793e+05 2.34895188e+05 3.90979860e+05 | 1.63036793e+05 2.34895188e+05 3.90979860e+05 32 -8.28159619e+02 -6.61907989e+02 -4.51813084e+02 | -8.28159619e+02 -6.61907989e+02 -4.51813084e+02 33 -8.32803646e+04 -5.57367566e+04 1.82034241e+05 | -8.32803646e+04 -5.57367566e+04 1.82034241e+05 34 8.41111226e+04 5.63924199e+04 -1.81617735e+05 | 8.41111226e+04 5.63924199e+04 -1.81617735e+05 35 3.84776476e+01 -7.17337866e+01 -1.36624854e+02 | 3.84776476e+01 -7.17337866e+01 -1.36624854e+02 36 -4.75270925e+03 -1.57836697e+03 -3.84528936e+03 | -4.75270925e+03 -1.57836697e+03 -3.84528936e+03 37 4.75927952e+03 1.58366793e+03 3.83952078e+03 | 4.75927952e+03 1.58366793e+03 3.83952078e+03 38 -1.71372241e+01 -5.38520443e+00 9.87893444e+00 | -1.71372241e+01 -5.38520443e+00 9.87893444e+00 39 -2.86763505e+02 -2.30645786e+02 2.86854479e+02 | -2.86763505e+02 -2.30645786e+02 2.86854479e+02 40 5.18003370e+00 6.78964763e+00 4.61440307e+00 | 5.18003370e+00 6.78964763e+00 4.61440307e+00 41 -5.91060943e+02 -3.02845162e+02 4.02037456e+03 | -5.91060943e+02 -3.02845162e+02 4.02037456e+03 42 6.46375768e+02 4.03976697e+01 -4.21346628e+03 | 6.46375768e+02 4.03976697e+01 -4.21346628e+03 43 -9.20431879e+00 -1.04845305e+00 3.10855561e-01 | -9.20431879e+00 -1.04845305e+00 3.10855561e-01 44 -7.47817269e+04 -3.63532981e+04 -7.91372497e+04 | -7.47817269e+04 -3.63532981e+04 -7.91372497e+04 45 7.47821516e+04 3.63467971e+04 7.91519056e+04 | 7.47821516e+04 3.63467971e+04 7.91519056e+04 46 -6.21009421e+02 -2.87499112e+01 -6.04884495e+02 | -6.21009421e+02 -2.87499112e+01 -6.04884495e+02 47 3.25517667e+02 3.13198335e+02 8.19258738e+02 | 3.25517667e+02 3.13198335e+02 8.19258738e+02 48 -8.94509604e+05 -4.62706415e+05 -6.03550471e+05 | -8.94509604e+05 -4.62706415e+05 -6.03550471e+05 49 8.94522524e+05 4.62668082e+05 6.03527839e+05 | 8.94522524e+05 4.62668082e+05 6.03527839e+05 50 -1.87870761e+02 -1.70843855e+02 -2.58638815e+01 | -1.87870761e+02 -1.70843855e+02 -2.58638815e+01 51 2.05296239e+02 1.66965896e+02 3.13297161e+01 | 2.05296239e+02 1.66965896e+02 3.13297161e+01 52 1.18195131e+02 1.33102151e+02 -3.35830335e+02 | 1.18195131e+02 1.33102151e+02 -3.35830335e+02 53 -1.46485448e+02 -3.47137336e+02 4.58530999e+02 | -1.46485448e+02 -3.47137336e+02 4.58530999e+02 54 -1.96943031e+01 7.38297411e+00 2.18024587e+01 | -1.96943031e+01 7.38297411e+00 2.18024587e+01 55 9.97329154e+00 4.53300948e+00 5.76521123e-01 | 9.97329154e+00 4.53300948e+00 5.76521123e-01 56 2.42987606e+03 -8.11390745e+02 3.74344743e+03 | 2.42987606e+03 -8.11390745e+02 3.74344743e+03 57 -3.43960618e+02 6.21407077e+02 -5.29754416e+01 | -3.43960618e+02 6.21407077e+02 -5.29754416e+01 58 2.86270504e+03 -7.24635291e+02 2.72621009e+03 | 2.86270504e+03 -7.24635291e+02 2.72621009e+03 59 -4.79228817e+00 -3.81823939e+00 -1.03441741e+00 | -4.79228817e+00 -3.81823939e+00 -1.03441741e+00 60 6.72577077e+02 -3.50994925e+02 5.08782057e+02 | 6.72577077e+02 -3.50994925e+02 5.08782057e+02 61 -4.59457878e+00 -5.96791013e-01 -4.40479369e+00 | -4.59457878e+00 -5.96791013e-01 -4.40479369e+00 62 2.92020167e+02 5.40467906e+02 -2.89610119e+02 | 2.92020167e+02 5.40467906e+02 -2.89610119e+02 63 3.62391900e+00 -5.48780630e-01 -1.65553582e+00 | 3.62391900e+00 -5.48780630e-01 -1.65553582e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = N (Configuration in file "config-N.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [49, 24, 14, 56, 59, 17, 62, 40, 30, 27, 42, 46, 54, 32, 2, 19, 63, 5, 60, 15, 29, 23, 48, 21, 1, 58, 31, 9, 44, 20, 8, 26, 13, 57, 38, 47, 45, 52, 34, 50, 7, 61, 10, 51, 28, 36, 11, 35, 22, 0, 39, 43, 37, 55, 12, 53, 3, 33, 25, 4, 18, 41, 6, 16] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -207.31581713848604 V(r_1,...,r_N) = -207.31581713848624 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.00221758e+00 3.10456942e+00 2.20998743e+00 | 1.00221758e+00 3.10456942e+00 2.20998743e+00 1 -5.40156876e+00 3.06514383e+00 8.28137419e+00 | -5.40156876e+00 3.06514383e+00 8.28137419e+00 2 2.98870790e-01 5.31122368e-01 1.91968532e+00 | 2.98870790e-01 5.31122368e-01 1.91968532e+00 3 3.68469933e+00 -3.94509510e+00 4.92452009e+00 | 3.68469933e+00 -3.94509510e+00 4.92452009e+00 4 4.95592709e-01 2.87726096e+00 1.62232421e+00 | 4.95592709e-01 2.87726096e+00 1.62232421e+00 5 -4.30542061e+00 1.40168380e+01 4.96555248e+00 | -4.30542061e+00 1.40168380e+01 4.96555248e+00 6 1.15204996e+01 5.71308145e+00 -1.79452279e+00 | 1.15204996e+01 5.71308145e+00 -1.79452279e+00 7 -2.74837353e+00 -1.07248082e+01 -7.76720298e+00 | -2.74837353e+00 -1.07248082e+01 -7.76720298e+00 8 9.71196779e-01 1.11558453e+00 1.96474507e+00 | 9.71196779e-01 1.11558453e+00 1.96474507e+00 9 -2.28803842e+00 1.62541990e+00 3.09842283e+00 | -2.28803842e+00 1.62541990e+00 3.09842283e+00 10 4.05777506e+00 6.59293523e+00 5.34243209e+00 | 4.05777506e+00 6.59293523e+00 5.34243209e+00 11 -6.35877171e+00 -6.65085828e+00 -3.70943406e+00 | -6.35877171e+00 -6.65085828e+00 -3.70943406e+00 12 3.07152777e+00 9.97196807e+00 7.93410479e+00 | 3.07152777e+00 9.97196807e+00 7.93410479e+00 13 -5.84170312e+00 -7.07071294e+00 -7.98727827e+00 | -5.84170312e+00 -7.07071294e+00 -7.98727827e+00 14 -5.78973409e+00 4.34302774e+00 -4.23547173e+00 | -5.78973409e+00 4.34302774e+00 -4.23547173e+00 15 -6.78847412e+00 9.86721356e+00 8.40677745e+00 | -6.78847412e+00 9.86721356e+00 8.40677745e+00 16 3.80220323e+00 2.23982093e+00 2.58711423e+00 | 3.80220323e+00 2.23982093e+00 2.58711423e+00 17 -4.44135848e-01 -4.32839073e+00 4.69397467e-02 | -4.44135848e-01 -4.32839073e+00 4.69397467e-02 18 2.09835155e+00 -1.18807571e+00 5.24572376e+00 | 2.09835155e+00 -1.18807571e+00 5.24572376e+00 19 3.02705288e-01 -6.91361872e+00 -7.13744037e-01 | 3.02705288e-01 -6.91361872e+00 -7.13744037e-01 20 2.60582269e+00 2.25316994e-01 -3.06670456e+00 | 2.60582269e+00 2.25316994e-01 -3.06670456e+00 21 9.45759797e+00 4.32766644e+00 -1.37879686e+01 | 9.45759797e+00 4.32766644e+00 -1.37879686e+01 22 2.49091999e+00 9.46199312e-02 7.41914174e-01 | 2.49091999e+00 9.46199312e-02 7.41914174e-01 23 -9.71098704e-01 -1.20072201e+01 7.56519775e+00 | -9.71098704e-01 -1.20072201e+01 7.56519775e+00 24 1.12393617e+00 -5.57985466e-01 4.80130123e+00 | 1.12393617e+00 -5.57985466e-01 4.80130123e+00 25 3.61082830e+00 -3.40096044e-01 1.13908877e+01 | 3.61082830e+00 -3.40096044e-01 1.13908877e+01 26 1.14173212e-01 8.26411766e-02 1.63505656e+00 | 1.14173212e-01 8.26411766e-02 1.63505656e+00 27 -1.10000681e+00 -9.44598637e-01 -4.55638622e-01 | -1.10000681e+00 -9.44598637e-01 -4.55638622e-01 28 -1.08834600e+01 1.18546536e+00 -8.78187759e+00 | -1.08834600e+01 1.18546536e+00 -8.78187759e+00 29 -1.09056524e+01 8.86774440e+00 5.06604752e+00 | -1.09056524e+01 8.86774440e+00 5.06604752e+00 30 -9.66017311e+00 -3.97373875e+00 1.09366492e+01 | -9.66017311e+00 -3.97373875e+00 1.09366492e+01 31 3.17371389e+00 -3.63487059e+00 2.54559470e+00 | 3.17371389e+00 -3.63487059e+00 2.54559470e+00 32 1.35996439e+01 9.45904336e+00 1.65776412e-01 | 1.35996439e+01 9.45904336e+00 1.65776412e-01 33 -1.02693621e+01 -9.00158094e+00 6.01819372e-01 | -1.02693621e+01 -9.00158094e+00 6.01819372e-01 34 1.18219336e+01 -7.00255458e+00 6.14181288e+00 | 1.18219336e+01 -7.00255458e+00 6.14181288e+00 35 -3.53697282e+00 -6.93161280e+00 -1.41329755e+01 | -3.53697282e+00 -6.93161280e+00 -1.41329755e+01 36 -6.41377773e-01 2.93311006e+00 -8.84465884e-01 | -6.41377773e-01 2.93311006e+00 -8.84465884e-01 37 1.77201891e+00 5.67982470e+00 -1.04349080e+01 | 1.77201891e+00 5.67982470e+00 -1.04349080e+01 38 1.85874587e+00 7.63184491e-01 -1.13551758e-01 | 1.85874587e+00 7.63184491e-01 -1.13551758e-01 39 1.11328043e+00 9.83510192e+00 -8.78185729e+00 | 1.11328043e+00 9.83510192e+00 -8.78185729e+00 40 6.40872187e+00 5.20875824e+00 6.88107294e+00 | 6.40872187e+00 5.20875824e+00 6.88107294e+00 41 -5.41027991e+00 -2.88543331e+00 -5.52351273e+00 | -5.41027991e+00 -2.88543331e+00 -5.52351273e+00 42 4.32481884e+00 9.24975812e+00 1.00775410e+01 | 4.32481884e+00 9.24975812e+00 1.00775410e+01 43 -1.32652941e+01 -2.72196063e+00 5.48760026e-01 | -1.32652941e+01 -2.72196063e+00 5.48760026e-01 44 -1.39024378e+00 3.20892327e+00 -1.60152210e+00 | -1.39024378e+00 3.20892327e+00 -1.60152210e+00 45 -1.71774149e+00 -8.26356456e-01 -2.32743005e+00 | -1.71774149e+00 -8.26356456e-01 -2.32743005e+00 46 -3.29056130e+00 -4.40320040e+00 6.88068470e+00 | -3.29056130e+00 -4.40320040e+00 6.88068470e+00 47 -2.62796999e-01 -1.55868079e-01 -1.87050821e+00 | -2.62796999e-01 -1.55868079e-01 -1.87050821e+00 48 3.67551157e+00 1.14244957e+00 1.32536721e+00 | 3.67551157e+00 1.14244957e+00 1.32536721e+00 49 -1.12362509e+00 -4.61467742e+00 6.68542277e+00 | -1.12362509e+00 -4.61467742e+00 6.68542277e+00 50 5.17933473e-01 4.07763588e+00 -3.06853550e+00 | 5.17933473e-01 4.07763588e+00 -3.06853550e+00 51 7.98974216e-01 -2.98349518e+00 1.54711177e+00 | 7.98974216e-01 -2.98349518e+00 1.54711177e+00 52 -2.40471285e+00 -2.90031849e-01 -5.63052337e+00 | -2.40471285e+00 -2.90031849e-01 -5.63052337e+00 53 1.22393628e+01 9.32856747e+00 -9.35184379e+00 | 1.22393628e+01 9.32856747e+00 -9.35184379e+00 54 1.75060011e+00 -1.20403059e+00 -8.89277004e-01 | 1.75060011e+00 -1.20403059e+00 -8.89277004e-01 55 1.50619128e-01 -5.80570297e-01 -6.00138658e-01 | 1.50619128e-01 -5.80570297e-01 -6.00138658e-01 56 1.09003962e+01 -5.40931641e+00 -7.92536666e+00 | 1.09003962e+01 -5.40931641e+00 -7.92536666e+00 57 -1.14885532e+00 -1.55176314e+00 -2.74900069e+00 | -1.14885532e+00 -1.55176314e+00 -2.74900069e+00 58 3.18637708e+00 -8.77262414e+00 -6.54519499e+00 | 3.18637708e+00 -8.77262414e+00 -6.54519499e+00 59 -1.02849947e+00 -1.81361457e+00 -1.00793946e+00 | -1.02849947e+00 -1.81361457e+00 -1.00793946e+00 60 7.26548736e+00 -5.60986217e+00 -9.93872854e+00 | 7.26548736e+00 -5.60986217e+00 -9.93872854e+00 61 -2.18894110e+00 -1.78219472e+00 -2.33982607e+00 | -2.18894110e+00 -1.78219472e+00 -2.33982607e+00 62 -1.34218623e+01 -8.25418702e+00 4.99878917e+00 | -1.34218623e+01 -8.25418702e+00 4.99878917e+00 63 -6.79319583e-01 -1.65879334e+00 -1.06956131e+00 | -6.79319583e-01 -1.65879334e+00 -1.06956131e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Na (Configuration in file "config-Na.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [56, 53, 5, 20, 49, 2, 35, 55, 37, 60, 44, 18, 40, 34, 16, 36, 14, 57, 11, 32, 3, 45, 52, 58, 63, 33, 61, 39, 51, 43, 38, 42, 19, 25, 13, 6, 15, 8, 30, 27, 12, 50, 31, 29, 10, 21, 47, 46, 54, 4, 41, 28, 22, 1, 48, 7, 0, 17, 23, 62, 9, 26, 59, 24] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1877675.7063131556 V(r_1,...,r_N) = 1877675.7063131554 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.04875453e+03 -1.07120116e+03 -4.94933637e+02 | -1.04875453e+03 -1.07120116e+03 -4.94933637e+02 1 -1.15490046e+03 1.61249347e+03 -1.47395728e+03 | -1.15490046e+03 1.61249347e+03 -1.47395728e+03 2 2.13734065e+02 6.99764948e+02 -4.66526521e+02 | 2.13734065e+02 6.99764948e+02 -4.66526521e+02 3 -5.73011766e+05 3.53823625e+05 -4.69659473e+05 | -5.73011766e+05 3.53823625e+05 -4.69659473e+05 4 1.96504671e+03 -1.30634406e+03 2.35295079e+03 | 1.96504671e+03 -1.30634406e+03 2.35295079e+03 5 7.73131554e+06 -2.78425050e+06 -4.07350952e+06 | 7.73131554e+06 -2.78425050e+06 -4.07350952e+06 6 -3.01377089e+04 -8.01888598e+03 -1.99678336e+04 | -3.01377089e+04 -8.01888598e+03 -1.99678336e+04 7 3.00943607e+04 8.04475034e+03 1.99242810e+04 | 3.00943607e+04 8.04475034e+03 1.99242810e+04 8 -3.61199888e+02 -3.74134457e+02 -3.09326434e+02 | -3.61199888e+02 -3.74134457e+02 -3.09326434e+02 9 2.02934446e+02 1.27447937e+02 3.94257222e+02 | 2.02934446e+02 1.27447937e+02 3.94257222e+02 10 -1.48796773e+04 -6.17558441e+03 -1.19114795e+04 | -1.48796773e+04 -6.17558441e+03 -1.19114795e+04 11 1.69496302e+04 5.61998472e+03 1.00739695e+04 | 1.69496302e+04 5.61998472e+03 1.00739695e+04 12 -5.66546241e+05 -4.25070644e+05 -4.86313342e+05 | -5.66546241e+05 -4.25070644e+05 -4.86313342e+05 13 5.66866265e+05 4.24082315e+05 4.85079710e+05 | 5.66866265e+05 4.24082315e+05 4.85079710e+05 14 5.82922592e+05 -3.70591539e+05 4.64560763e+05 | 5.82922592e+05 -3.70591539e+05 4.64560763e+05 15 -6.16849292e+01 -8.26067252e+00 1.45220916e+02 | -6.16849292e+01 -8.26067252e+00 1.45220916e+02 16 -3.93202078e+01 6.56376689e+00 -1.79151435e+01 | -3.93202078e+01 6.56376689e+00 -1.79151435e+01 17 -5.82637347e+04 4.48461728e+04 -2.97117298e+03 | -5.82637347e+04 4.48461728e+04 -2.97117298e+03 18 -1.98716304e+06 -1.53964772e+06 -2.57630781e+06 | -1.98716304e+06 -1.53964772e+06 -2.57630781e+06 19 1.94534135e+06 1.53610501e+06 2.51234436e+06 | 1.94534135e+06 1.53610501e+06 2.51234436e+06 20 4.80603415e+04 -2.84356543e+04 8.45414705e+03 | 4.80603415e+04 -2.84356543e+04 8.45414705e+03 21 1.41368629e+01 -3.45201556e+02 -1.20257726e+02 | 1.41368629e+01 -3.45201556e+02 -1.20257726e+02 22 -5.20505721e+01 2.17696908e+00 -6.66687269e+01 | -5.20505721e+01 2.17696908e+00 -6.66687269e+01 23 -6.60303364e+05 4.66312698e+05 -5.04838246e+05 | -6.60303364e+05 4.66312698e+05 -5.04838246e+05 24 2.51782702e+02 3.21043509e+02 -4.52168001e+02 | 2.51782702e+02 3.21043509e+02 -4.52168001e+02 25 -1.26939766e+03 -1.48981033e+03 5.94006029e+02 | -1.26939766e+03 -1.48981033e+03 5.94006029e+02 26 -7.36270013e+04 -7.17979729e+04 -1.09128117e+05 | -7.36270013e+04 -7.17979729e+04 -1.09128117e+05 27 7.49228058e+04 7.33365713e+04 1.08539213e+05 | 7.49228058e+04 7.33365713e+04 1.08539213e+05 28 -1.83679987e+03 8.01083396e+02 1.55203302e+03 | -1.83679987e+03 8.01083396e+02 1.55203302e+03 29 6.69083804e+05 -5.21634292e+05 -7.49201803e+05 | 6.69083804e+05 -5.21634292e+05 -7.49201803e+05 30 4.18395630e+04 3.55684338e+03 6.39422696e+04 | 4.18395630e+04 3.55684338e+03 6.39422696e+04 31 -9.67378549e+02 9.55494817e+02 -7.12423821e+02 | -9.67378549e+02 9.55494817e+02 -7.12423821e+02 32 -4.35505236e+01 -4.37384865e+01 -4.68322124e+01 | -4.35505236e+01 -4.37384865e+01 -4.68322124e+01 33 -4.58045087e+02 9.77073978e+02 -9.70775610e+02 | -4.58045087e+02 9.77073978e+02 -9.70775610e+02 34 -7.73122001e+06 2.78427620e+06 4.07333716e+06 | -7.73122001e+06 2.78427620e+06 4.07333716e+06 35 3.24228396e+04 -2.79817178e+05 2.69552881e+05 | 3.24228396e+04 -2.79817178e+05 2.69552881e+05 36 1.18017487e+03 -2.14622934e+03 4.66664009e+02 | 1.18017487e+03 -2.14622934e+03 4.66664009e+02 37 -3.79278444e+04 -5.67428560e+04 7.83811834e+04 | -3.79278444e+04 -5.67428560e+04 7.83811834e+04 38 -1.49554869e+06 -7.36048451e+05 -1.75466906e+06 | -1.49554869e+06 -7.36048451e+05 -1.75466906e+06 39 1.49451162e+06 7.37105671e+05 1.75529331e+06 | 1.49451162e+06 7.37105671e+05 1.75529331e+06 40 -1.38820609e+04 -2.03575555e+04 -2.77424666e+04 | -1.38820609e+04 -2.03575555e+04 -2.77424666e+04 41 1.12411488e+04 2.42385346e+04 1.86136095e+04 | 1.12411488e+04 2.42385346e+04 1.86136095e+04 42 -1.44486092e+03 -2.92364095e+03 -2.54793070e+03 | -1.44486092e+03 -2.92364095e+03 -2.54793070e+03 43 1.18774721e+03 3.87999077e+03 3.83002624e+03 | 1.18774721e+03 3.87999077e+03 3.83002624e+03 44 3.11629914e+03 -5.37245996e+03 8.24844462e+03 | 3.11629914e+03 -5.37245996e+03 8.24844462e+03 45 4.80725335e+02 4.79147595e+02 3.44751774e+02 | 4.80725335e+02 4.79147595e+02 3.44751774e+02 46 3.72922053e+04 5.76005497e+04 -7.77274108e+04 | 3.72922053e+04 5.76005497e+04 -7.77274108e+04 47 -8.21283489e+03 -1.70897736e+04 6.24367532e+03 | -8.21283489e+03 -1.70897736e+04 6.24367532e+03 48 -5.27994174e+01 -5.85632266e+01 -4.68287564e+01 | -5.27994174e+01 -5.85632266e+01 -4.68287564e+01 49 2.74498814e+03 -6.63884852e+03 -3.74850138e+03 | 2.74498814e+03 -6.63884852e+03 -3.74850138e+03 50 6.56061557e+05 -4.67187489e+05 5.03054779e+05 | 6.56061557e+05 -4.67187489e+05 5.03054779e+05 51 2.22187659e+03 1.73214905e+03 4.53067404e+02 | 2.22187659e+03 1.73214905e+03 4.53067404e+02 52 -1.51007395e+04 -5.37728420e+03 -6.16557124e+03 | -1.51007395e+04 -5.37728420e+03 -6.16557124e+03 53 1.30230161e+04 6.83299367e+03 7.88131203e+03 | 1.30230161e+04 6.83299367e+03 7.88131203e+03 54 -3.82383576e+03 5.77007940e+03 2.73638993e+03 | -3.82383576e+03 5.77007940e+03 2.73638993e+03 55 1.07790189e+03 9.50124804e+02 1.09206055e+03 | 1.07790189e+03 9.50124804e+02 1.09206055e+03 56 -3.06398616e+04 2.78439660e+05 -2.71287434e+05 | -3.06398616e+04 2.78439660e+05 -2.71287434e+05 57 2.17155011e+03 -5.29647235e+03 -1.90811707e+03 | 2.17155011e+03 -5.29647235e+03 -1.90811707e+03 58 -6.67601884e+05 5.20642604e+05 7.49305236e+05 | -6.67601884e+05 5.20642604e+05 7.49305236e+05 59 6.24954346e+01 2.48079243e+02 1.72983721e+02 | 6.24954346e+01 2.48079243e+02 1.72983721e+02 60 6.35468861e+03 1.53669542e+04 -6.93674305e+03 | 6.35468861e+03 1.53669542e+04 -6.93674305e+03 61 2.14892260e+03 1.57372311e+03 1.06636518e+03 | 2.14892260e+03 1.57372311e+03 1.06636518e+03 62 -1.04798021e+03 4.50781806e+03 2.66638543e+03 | -1.04798021e+03 4.50781806e+03 2.66638543e+03 63 3.85375654e+02 4.42899021e+02 1.02319022e+03 | 3.85375654e+02 4.42899021e+02 1.02319022e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nb (Configuration in file "config-Nb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [48, 62, 41, 43, 32, 22, 19, 49, 44, 57, 54, 46, 29, 52, 16, 60, 14, 40, 21, 6, 38, 18, 5, 53, 58, 30, 63, 33, 47, 12, 25, 35, 4, 27, 51, 31, 55, 61, 20, 45, 17, 2, 56, 3, 8, 39, 11, 28, 0, 7, 59, 34, 13, 23, 10, 36, 42, 9, 24, 50, 15, 37, 1, 26] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1763699.2747166404 V(r_1,...,r_N) = 1763699.2747166394 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.93964207e+05 -5.76405073e+05 -1.39833663e+05 | -4.93964207e+05 -5.76405073e+05 -1.39833663e+05 1 4.92198149e+05 5.74821052e+05 1.40027279e+05 | 4.92198149e+05 5.74821052e+05 1.40027279e+05 2 3.62107177e+02 4.98285551e+02 -1.88973502e+03 | 3.62107177e+02 4.98285551e+02 -1.88973502e+03 3 3.20917628e+02 5.99196108e+02 2.36568988e+03 | 3.20917628e+02 5.99196108e+02 2.36568988e+03 4 -7.05248430e+03 -1.00104775e+04 -1.62559900e+04 | -7.05248430e+03 -1.00104775e+04 -1.62559900e+04 5 1.20370409e+04 -5.27631029e+03 1.09968406e+04 | 1.20370409e+04 -5.27631029e+03 1.09968406e+04 6 -3.50180256e+03 -4.40605838e+03 -2.21815365e+03 | -3.50180256e+03 -4.40605838e+03 -2.21815365e+03 7 5.12418317e+04 -5.53958309e+05 -4.59329463e+05 | 5.12418317e+04 -5.53958309e+05 -4.59329463e+05 8 -1.42344534e+06 -1.24661081e+06 -1.35968104e+06 | -1.42344534e+06 -1.24661081e+06 -1.35968104e+06 9 1.42297913e+06 1.24509469e+06 1.35698684e+06 | 1.42297913e+06 1.24509469e+06 1.35698684e+06 10 -6.87345353e+03 -8.00443221e+03 -1.06627826e+04 | -6.87345353e+03 -8.00443221e+03 -1.06627826e+04 11 1.68099453e+04 -9.94505743e+03 -1.48901767e+04 | 1.68099453e+04 -9.94505743e+03 -1.48901767e+04 12 -1.27151244e+04 -1.30985277e+04 -1.99848265e+04 | -1.27151244e+04 -1.30985277e+04 -1.99848265e+04 13 6.31301503e+04 -2.79971969e+04 -6.96051787e+04 | 6.31301503e+04 -2.79971969e+04 -6.96051787e+04 14 -8.67163528e+03 -2.73095163e+04 -7.65113111e+03 | -8.67163528e+03 -2.73095163e+04 -7.65113111e+03 15 7.89397859e+03 2.65305690e+04 9.80243718e+03 | 7.89397859e+03 2.65305690e+04 9.80243718e+03 16 -8.86910575e+02 -1.70988082e+03 -1.31330461e+03 | -8.86910575e+02 -1.70988082e+03 -1.31330461e+03 17 -1.72257464e+06 -1.02779674e+06 3.80905900e+05 | -1.72257464e+06 -1.02779674e+06 3.80905900e+05 18 1.61408283e+06 7.88482175e+05 -4.20214412e+05 | 1.61408283e+06 7.88482175e+05 -4.20214412e+05 19 1.23221711e+05 2.09592892e+05 1.12614611e+03 | 1.23221711e+05 2.09592892e+05 1.12614611e+03 20 -1.77711593e+03 -2.91652993e+03 -1.98082556e+03 | -1.77711593e+03 -2.91652993e+03 -1.98082556e+03 21 -1.47784241e+04 7.56110526e+03 -1.70663400e+04 | -1.47784241e+04 7.56110526e+03 -1.70663400e+04 22 -3.01335883e+04 2.66004816e+04 1.18557934e+04 | -3.01335883e+04 2.66004816e+04 1.18557934e+04 23 -9.49755603e+04 1.74414441e+05 -8.01536680e+04 | -9.49755603e+04 1.74414441e+05 -8.01536680e+04 24 1.06973691e+03 3.24304182e+02 -1.72427513e+03 | 1.06973691e+03 3.24304182e+02 -1.72427513e+03 25 1.32502112e+04 -2.37451845e+04 -4.02802535e+04 | 1.32502112e+04 -2.37451845e+04 -4.02802535e+04 26 1.04719513e+04 1.34441683e+03 -7.16356669e+03 | 1.04719513e+04 1.34441683e+03 -7.16356669e+03 27 9.03203553e+01 1.38075008e+02 1.32604637e+02 | 9.03203553e+01 1.38075008e+02 1.32604637e+02 28 -6.55302136e+03 1.85232737e+04 2.34286278e+04 | -6.55302136e+03 1.85232737e+04 2.34286278e+04 29 -3.38009633e+03 -5.32777825e+04 -1.59122839e+04 | -3.38009633e+03 -5.32777825e+04 -1.59122839e+04 30 -2.67863672e+04 1.82019678e+04 4.34482565e+04 | -2.67863672e+04 1.82019678e+04 4.34482565e+04 31 2.80735780e+03 4.18554930e+03 3.81896065e+03 | 2.80735780e+03 4.18554930e+03 3.81896065e+03 32 -1.49273493e+03 -2.25093101e+03 -2.77996843e+03 | -1.49273493e+03 -2.25093101e+03 -2.77996843e+03 33 8.01048281e+03 -1.27082695e+04 -3.78474676e+04 | 8.01048281e+03 -1.27082695e+04 -3.78474676e+04 34 -2.02255113e+04 -7.03998173e+02 -2.97967419e+04 | -2.02255113e+04 -7.03998173e+02 -2.97967419e+04 35 -2.97712918e+05 2.41750737e+05 -3.40244484e+05 | -2.97712918e+05 2.41750737e+05 -3.40244484e+05 36 -7.40318188e+05 -4.30060489e+05 -1.82843361e+05 | -7.40318188e+05 -4.30060489e+05 -1.82843361e+05 37 7.43157368e+05 4.25503571e+05 1.85520123e+05 | 7.43157368e+05 4.25503571e+05 1.85520123e+05 38 -1.38548287e+04 8.96134252e+03 3.51252314e+04 | -1.38548287e+04 8.96134252e+03 3.51252314e+04 39 -2.25726290e+04 -1.00043391e+04 2.88148690e+04 | -2.25726290e+04 -1.00043391e+04 2.88148690e+04 40 -1.62114829e+06 -3.74693980e+06 -2.65932372e+06 | -1.62114829e+06 -3.74693980e+06 -2.65932372e+06 41 1.60433261e+06 3.73552582e+06 2.66118058e+06 | 1.60433261e+06 3.73552582e+06 2.66118058e+06 42 -3.27351159e+04 5.21066853e+04 8.82629771e+04 | -3.27351159e+04 5.21066853e+04 8.82629771e+04 43 2.06130256e+04 -2.61471104e+03 -1.02072001e+04 | 2.06130256e+04 -2.61471104e+03 -1.02072001e+04 44 -7.76696432e+04 -6.94877799e+04 -2.37143470e+04 | -7.76696432e+04 -6.94877799e+04 -2.37143470e+04 45 7.76745433e+04 6.94220225e+04 2.37527266e+04 | 7.76745433e+04 6.94220225e+04 2.37527266e+04 46 3.13648583e+05 -2.26474502e+05 3.74555207e+05 | 3.13648583e+05 -2.26474502e+05 3.74555207e+05 47 -4.10990271e+05 -2.11540592e+05 4.40103447e+05 | -4.10990271e+05 -2.11540592e+05 4.40103447e+05 48 -4.92689240e+04 5.57224679e+05 4.62616839e+05 | -4.92689240e+04 5.57224679e+05 4.62616839e+05 49 -3.47705325e+02 5.35259329e+02 -1.94675549e+03 | -3.47705325e+02 5.35259329e+02 -1.94675549e+03 50 1.09484743e+05 -1.63515795e+05 1.05717827e+05 | 1.09484743e+05 -1.63515795e+05 1.05717827e+05 51 -4.13784083e+05 4.84349981e+05 -1.10216769e+05 | -4.13784083e+05 4.84349981e+05 -1.10216769e+05 52 -5.45979413e+04 -4.92860440e+04 -7.81457377e+04 | -5.45979413e+04 -4.92860440e+04 -7.81457377e+04 53 8.10993459e+04 6.71099009e+04 5.58584056e+04 | 8.10993459e+04 6.71099009e+04 5.58584056e+04 54 -1.91787489e+05 -1.08954361e+05 -4.71699022e+04 | -1.91787489e+05 -1.08954361e+05 -4.71699022e+04 55 1.90465323e+05 1.09544708e+05 4.88749073e+04 | 1.90465323e+05 1.09544708e+05 4.88749073e+04 56 1.73714122e+04 -5.97889030e+03 2.02515841e+04 | 1.73714122e+04 -5.97889030e+03 2.02515841e+04 57 2.92117421e+03 -2.63669015e+03 -1.33312811e+03 | 2.92117421e+03 -2.63669015e+03 -1.33312811e+03 58 -8.51661843e+03 6.50338817e+03 -3.20682420e+04 | -8.51661843e+03 6.50338817e+03 -3.20682420e+04 59 1.22928047e+04 4.69908852e+04 4.83221836e+04 | 1.22928047e+04 4.69908852e+04 4.83221836e+04 60 3.90878903e+05 2.14290665e+05 -4.29483234e+05 | 3.90878903e+05 2.14290665e+05 -4.29483234e+05 61 -1.06686247e+01 -1.89444352e+00 -7.84342393e+00 | -1.06686247e+01 -1.89444352e+00 -7.84342393e+00 62 3.03053723e+05 -5.60486722e+05 6.24564055e+04 | 3.03053723e+05 -5.60486722e+05 6.24564055e+04 63 1.08131928e+05 7.93815906e+04 4.86312772e+04 | 1.08131928e+05 7.93815906e+04 4.86312772e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nd (Configuration in file "config-Nd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [20, 29, 43, 10, 48, 24, 55, 17, 16, 60, 3, 40, 56, 52, 45, 35, 8, 7, 58, 54, 0, 36, 44, 39, 5, 62, 63, 49, 33, 1, 31, 30, 38, 28, 51, 15, 21, 59, 32, 23, 11, 50, 46, 2, 22, 14, 42, 61, 4, 27, 41, 34, 13, 57, 19, 6, 12, 53, 18, 37, 9, 47, 25, 26] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 8226523.216144551 V(r_1,...,r_N) = 8226523.2161445385 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.19798407e+04 -1.95387887e+04 -7.23844940e+03 | -1.19798407e+04 -1.95387887e+04 -7.23844940e+03 1 1.65765424e+04 7.42513503e+02 1.31784410e+03 | 1.65765424e+04 7.42513503e+02 1.31784410e+03 2 -8.61608401e+04 -5.22712967e+04 -1.46339511e+05 | -8.61608401e+04 -5.22712967e+04 -1.46339511e+05 3 9.02982511e+04 5.07442874e+04 1.42603743e+05 | 9.02982511e+04 5.07442874e+04 1.42603743e+05 4 -9.99679538e+01 -6.46609357e+02 7.54712612e+02 | -9.99679538e+01 -6.46609357e+02 7.54712612e+02 5 -2.93087566e+04 -4.33375689e+04 2.31633404e+04 | -2.93087566e+04 -4.33375689e+04 2.31633404e+04 6 -1.58177575e+04 1.30000050e+04 9.26142270e+03 | -1.58177575e+04 1.30000050e+04 9.26142270e+03 7 -1.62425507e+07 4.78727633e+06 -1.53413306e+07 | -1.62425507e+07 4.78727633e+06 -1.53413306e+07 8 -1.22854150e+03 -7.90848620e+02 -2.20446723e+03 | -1.22854150e+03 -7.90848620e+02 -2.20446723e+03 9 -1.02320418e+07 1.84955831e+07 -1.28420188e+07 | -1.02320418e+07 1.84955831e+07 -1.28420188e+07 10 1.94422215e+03 1.51224792e+04 -3.49177468e+04 | 1.94422215e+03 1.51224792e+04 -3.49177468e+04 11 5.59843273e+04 -7.25709222e+04 -2.15423225e+04 | 5.59843273e+04 -7.25709222e+04 -2.15423225e+04 12 1.02228155e+07 -1.85266114e+07 1.28690605e+07 | 1.02228155e+07 -1.85266114e+07 1.28690605e+07 13 7.21133682e+05 -6.98446923e+05 -2.04893220e+05 | 7.21133682e+05 -6.98446923e+05 -2.04893220e+05 14 2.59755534e+04 4.33545830e+04 -2.22669714e+04 | 2.59755534e+04 4.33545830e+04 -2.22669714e+04 15 -4.25879604e+06 7.81834356e+05 -6.09670645e+06 | -4.25879604e+06 7.81834356e+05 -6.09670645e+06 16 -1.82745652e+04 -1.48231739e+04 -5.60437316e+03 | -1.82745652e+04 -1.48231739e+04 -5.60437316e+03 17 2.13059178e+04 -2.33793625e+04 -1.81059670e+04 | 2.13059178e+04 -2.33793625e+04 -1.81059670e+04 18 -1.04885046e+04 -8.30416445e+04 -1.11529143e+05 | -1.04885046e+04 -8.30416445e+04 -1.11529143e+05 19 2.83248837e+04 9.50635506e+04 1.03012087e+05 | 2.83248837e+04 9.50635506e+04 1.03012087e+05 20 -9.41142362e+05 -3.11737976e+06 -1.63907500e+06 | -9.41142362e+05 -3.11737976e+06 -1.63907500e+06 21 9.33684220e+05 3.11736769e+06 1.63544624e+06 | 9.33684220e+05 3.11736769e+06 1.63544624e+06 22 -2.15319192e+04 2.59205815e+04 3.11795877e+04 | -2.15319192e+04 2.59205815e+04 3.11795877e+04 23 -1.12352019e+03 2.79182912e+03 -3.08566054e+03 | -1.12352019e+03 2.79182912e+03 -3.08566054e+03 24 3.11979818e+03 6.96708383e+03 -6.20098378e+03 | 3.11979818e+03 6.96708383e+03 -6.20098378e+03 25 -6.02228012e+06 -3.39479023e+06 -7.00125546e+06 | -6.02228012e+06 -3.39479023e+06 -7.00125546e+06 26 -1.58604850e+04 -1.72707442e+04 -2.07961412e+04 | -1.58604850e+04 -1.72707442e+04 -2.07961412e+04 27 1.58669062e+04 1.72918984e+04 2.07758862e+04 | 1.58669062e+04 1.72918984e+04 2.07758862e+04 28 5.92870838e+06 3.47670560e+06 6.91481193e+06 | 5.92870838e+06 3.47670560e+06 6.91481193e+06 29 5.02995037e+04 1.65583941e+03 1.16178881e+05 | 5.02995037e+04 1.65583941e+03 1.16178881e+05 30 -2.15800097e+04 -1.46126206e+04 -1.20543587e+04 | -2.15800097e+04 -1.46126206e+04 -1.20543587e+04 31 -3.36742368e+06 4.07054892e+06 -2.40696749e+06 | -3.36742368e+06 4.07054892e+06 -2.40696749e+06 32 -4.15257582e+03 -6.55722823e+03 -7.06212683e+03 | -4.15257582e+03 -6.55722823e+03 -7.06212683e+03 33 -1.88209294e+03 -1.38565882e+04 9.81260092e+03 | -1.88209294e+03 -1.38565882e+04 9.81260092e+03 34 1.62724124e+07 -4.78538328e+06 1.53120334e+07 | 1.62724124e+07 -4.78538328e+06 1.53120334e+07 35 -1.52103171e+04 -3.16952328e+04 2.41757004e+04 | -1.52103171e+04 -3.16952328e+04 2.41757004e+04 36 1.66792183e+03 -2.97125452e+03 1.36067278e+03 | 1.66792183e+03 -2.97125452e+03 1.36067278e+03 37 5.27372186e+01 -7.15957437e+01 2.85858402e+02 | 5.27372186e+01 -7.15957437e+01 2.85858402e+02 38 -1.31424762e+04 1.05181139e+03 1.24327460e+04 | -1.31424762e+04 1.05181139e+03 1.24327460e+04 39 -7.02806776e+02 -1.01676995e+03 7.28204388e+03 | -7.02806776e+02 -1.01676995e+03 7.28204388e+03 40 -3.39309285e+05 -1.22387049e+05 -1.55463347e+05 | -3.39309285e+05 -1.22387049e+05 -1.55463347e+05 41 3.38026390e+05 1.21917203e+05 1.54295317e+05 | 3.38026390e+05 1.21917203e+05 1.54295317e+05 42 3.54114996e+06 -8.97488139e+04 6.29366007e+06 | 3.54114996e+06 -8.97488139e+04 6.29366007e+06 43 1.60054632e+06 -2.10806706e+06 -3.89696349e+04 | 1.60054632e+06 -2.10806706e+06 -3.89696349e+04 44 -6.02255891e+02 -4.65966665e+03 -1.32252297e+03 | -6.02255891e+02 -4.65966665e+03 -1.32252297e+03 45 2.77166712e+03 3.64516904e+03 3.62842123e+03 | 2.77166712e+03 3.64516904e+03 3.62842123e+03 46 -6.60972187e+04 -6.70760748e+04 -3.27365998e+04 | -6.60972187e+04 -6.70760748e+04 -3.27365998e+04 47 5.85961940e+04 5.95450330e+04 3.57729843e+04 | 5.85961940e+04 5.95450330e+04 3.57729843e+04 48 -1.79080064e+04 1.65780152e+04 1.00028443e+04 | -1.79080064e+04 1.65780152e+04 1.00028443e+04 49 -3.84513241e+04 -2.23347683e+04 -4.73045361e+03 | -3.84513241e+04 -2.23347683e+04 -4.73045361e+03 50 2.52853421e+04 -5.99854568e+04 -5.07458565e+04 | 2.52853421e+04 -5.99854568e+04 -5.07458565e+04 51 1.57190517e+04 8.09533930e+04 5.26470987e+04 | 1.57190517e+04 8.09533930e+04 5.26470987e+04 52 1.66115894e+03 1.13347430e+03 -4.68294374e+03 | 1.66115894e+03 1.13347430e+03 -4.68294374e+03 53 1.26641662e+03 9.25900606e+02 2.74187210e+03 | 1.26641662e+03 9.25900606e+02 2.74187210e+03 54 -4.32141196e+03 8.65018854e+02 3.06245273e+03 | -4.32141196e+03 8.65018854e+02 3.06245273e+03 55 8.97430199e+02 1.62219459e+03 1.80353026e+03 | 8.97430199e+02 1.62219459e+03 1.80353026e+03 56 -1.48467251e+05 -1.25915380e+05 -1.10200445e+05 | -1.48467251e+05 -1.25915380e+05 -1.10200445e+05 57 1.66932612e+05 1.56850653e+05 9.03923373e+04 | 1.66932612e+05 1.56850653e+05 9.03923373e+04 58 3.37343354e+06 -4.05597888e+06 2.40091270e+06 | 3.37343354e+06 -4.05597888e+06 2.40091270e+06 59 1.72498967e+04 9.96216525e+03 1.74869660e+04 | 1.72498967e+04 9.96216525e+03 1.74869660e+04 60 -1.59774325e+06 2.11070563e+06 3.40859716e+04 | -1.59774325e+06 2.11070563e+06 3.40859716e+04 61 9.94452945e+03 9.13409569e+03 1.36928617e+04 | 9.94452945e+03 9.13409569e+03 1.36928617e+04 62 -1.25014103e+04 -2.09448604e+04 -4.10562622e+04 | -1.25014103e+04 -2.09448604e+04 -4.10562622e+04 63 1.45298445e+04 2.13014023e+04 4.19686900e+04 | 1.45298445e+04 2.13014023e+04 4.19686900e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ne (Configuration in file "config-Ne.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [34, 36, 26, 35, 16, 12, 63, 10, 62, 17, 7, 33, 5, 61, 51, 40, 4, 9, 58, 48, 31, 57, 46, 47, 45, 29, 2, 44, 54, 25, 32, 20, 30, 11, 0, 3, 1, 41, 52, 59, 15, 37, 55, 50, 27, 24, 22, 23, 19, 56, 43, 14, 38, 60, 28, 42, 49, 21, 18, 39, 53, 13, 8, 6] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1107.4178904883654 V(r_1,...,r_N) = 1107.4178904883686 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.69792587e+00 -3.06482486e+00 -4.14326827e+00 | -3.69792587e+00 -3.06482486e+00 -4.14326827e+00 1 -5.03290702e+02 2.83811922e+02 -7.51464223e+01 | -5.03290702e+02 2.83811922e+02 -7.51464223e+01 2 -2.14748904e+01 1.03868207e+02 -2.27557683e+02 | -2.14748904e+01 1.03868207e+02 -2.27557683e+02 3 -1.26206172e-02 -2.21751182e-02 -2.63300742e-02 | -1.26206172e-02 -2.21751182e-02 -2.63300742e-02 4 5.25510426e+02 -3.87506095e+02 3.00932656e+02 | 5.25510426e+02 -3.87506095e+02 3.00932656e+02 5 -1.54234945e-01 -1.29161213e+00 6.83636457e-01 | -1.54234945e-01 -1.29161213e+00 6.83636457e-01 6 2.73116757e+00 2.95602199e+00 5.08702490e+00 | 2.73116757e+00 2.95602199e+00 5.08702490e+00 7 1.16999005e-01 1.30638462e+00 6.69876052e-02 | 1.16999005e-01 1.30638462e+00 6.69876052e-02 8 -2.00834942e-03 6.56449392e-03 1.18379144e-02 | -2.00834942e-03 6.56449392e-03 1.18379144e-02 9 2.93798993e-01 -1.18823056e-01 -3.51361736e-01 | 2.93798993e-01 -1.18823056e-01 -3.51361736e-01 10 -7.48668212e-03 1.24917109e-02 1.58719322e-02 | -7.48668212e-03 1.24917109e-02 1.58719322e-02 11 -5.33470366e-03 1.94104099e-04 3.70681805e-03 | -5.33470366e-03 1.94104099e-04 3.70681805e-03 12 -2.34919678e+00 -1.34331754e+00 -1.75986094e+00 | -2.34919678e+00 -1.34331754e+00 -1.75986094e+00 13 2.36796138e+00 1.37612172e+00 1.79516986e+00 | 2.36796138e+00 1.37612172e+00 1.79516986e+00 14 6.19284772e-01 -1.73290160e-01 5.25154658e-01 | 6.19284772e-01 -1.73290160e-01 5.25154658e-01 15 1.04524163e+00 5.75440028e-02 -5.97889486e-01 | 1.04524163e+00 5.75440028e-02 -5.97889486e-01 16 8.01232366e-01 5.39727579e-02 -2.70695684e+00 | 8.01232366e-01 5.39727579e-02 -2.70695684e+00 17 -7.86340319e-01 -4.74519266e-02 2.71058293e+00 | -7.86340319e-01 -4.74519266e-02 2.71058293e+00 18 -2.20957497e-02 -3.18582338e-02 -2.30406396e-03 | -2.20957497e-02 -3.18582338e-02 -2.30406396e-03 19 2.20727301e-02 1.09022359e-02 1.27877294e-02 | 2.20727301e-02 1.09022359e-02 1.27877294e-02 20 -2.28980476e-02 8.94507517e-02 -1.63706120e-01 | -2.28980476e-02 8.94507517e-02 -1.63706120e-01 21 -9.12154756e-01 2.22882502e-01 3.11853603e-01 | -9.12154756e-01 2.22882502e-01 3.11853603e-01 22 1.47497640e-01 -5.67237372e-02 -9.72325260e-02 | 1.47497640e-01 -5.67237372e-02 -9.72325260e-02 23 -1.36109138e-01 4.23102103e-02 1.00077398e-01 | -1.36109138e-01 4.23102103e-02 1.00077398e-01 24 -8.44581842e+00 -1.11448458e+01 -9.13195673e+00 | -8.44581842e+00 -1.11448458e+01 -9.13195673e+00 25 1.15588641e+03 -2.95129077e+03 2.46352001e+03 | 1.15588641e+03 -2.95129077e+03 2.46352001e+03 26 1.61185674e+00 -1.73527094e-01 -9.43723834e-01 | 1.61185674e+00 -1.73527094e-01 -9.43723834e-01 27 3.18222211e-02 -6.31581286e-02 -6.13120880e-02 | 3.18222211e-02 -6.31581286e-02 -6.13120880e-02 28 -1.15005127e+04 -7.46441297e+03 -2.14246208e+04 | -1.15005127e+04 -7.46441297e+03 -2.14246208e+04 29 1.15004891e+04 7.46442469e+03 2.14246376e+04 | 1.15004891e+04 7.46442469e+03 2.14246376e+04 30 -1.14903294e+03 2.96258277e+03 -2.45343125e+03 | -1.14903294e+03 2.96258277e+03 -2.45343125e+03 31 7.36188297e-02 5.86781316e-01 -1.27446929e-01 | 7.36188297e-02 5.86781316e-01 -1.27446929e-01 32 -1.11844847e+00 -2.94226265e-01 -1.86574935e+00 | -1.11844847e+00 -2.94226265e-01 -1.86574935e+00 33 1.13522381e+00 2.83180527e-01 1.84194931e+00 | 1.13522381e+00 2.83180527e-01 1.84194931e+00 34 -3.35757873e+01 -4.07249495e+01 2.44685165e+01 | -3.35757873e+01 -4.07249495e+01 2.44685165e+01 35 3.28127683e+01 4.04927636e+01 -2.44894467e+01 | 3.28127683e+01 4.04927636e+01 -2.44894467e+01 36 6.91687374e-02 -1.98517632e-01 -2.00671972e-01 | 6.91687374e-02 -1.98517632e-01 -2.00671972e-01 37 -1.58689505e+01 -1.22067191e+00 -3.29862840e+00 | -1.58689505e+01 -1.22067191e+00 -3.29862840e+00 38 1.24970874e+00 -3.83712036e+00 2.26653405e+00 | 1.24970874e+00 -3.83712036e+00 2.26653405e+00 39 1.49872709e+01 4.17587873e+00 3.81894377e+00 | 1.49872709e+01 4.17587873e+00 3.81894377e+00 40 -5.94677737e-02 2.10917947e-02 3.45857737e-01 | -5.94677737e-02 2.10917947e-02 3.45857737e-01 41 -4.63868382e+00 -9.48131238e-01 -1.52833057e+00 | -4.63868382e+00 -9.48131238e-01 -1.52833057e+00 42 -4.22550099e-02 9.44848545e-01 -9.07004934e-01 | -4.22550099e-02 9.44848545e-01 -9.07004934e-01 43 2.83995311e+00 4.88602433e-01 -5.51255730e-01 | 2.83995311e+00 4.88602433e-01 -5.51255730e-01 44 4.68346146e+00 4.93463319e-02 2.38111343e+00 | 4.68346146e+00 4.93463319e-02 2.38111343e+00 45 -3.19512937e-03 -2.86303702e-02 3.49466227e-02 | -3.19512937e-03 -2.86303702e-02 3.49466227e-02 46 1.57879354e+01 1.45415696e+00 3.47463355e+00 | 1.57879354e+01 1.45415696e+00 3.47463355e+00 47 -2.10408321e-03 2.28287408e-03 -6.20091856e-03 | -2.10408321e-03 2.28287408e-03 -6.20091856e-03 48 -1.62354936e+01 -3.26984502e-01 -6.12112828e+00 | -1.62354936e+01 -3.26984502e-01 -6.12112828e+00 49 -8.71517844e-01 -1.34241416e-01 4.65509669e-01 | -8.71517844e-01 -1.34241416e-01 4.65509669e-01 50 5.40766432e+00 3.62941780e+00 1.07680581e+01 | 5.40766432e+00 3.62941780e+00 1.07680581e+01 51 -4.52837645e+00 -3.53006214e+00 -1.12592166e+01 | -4.52837645e+00 -3.53006214e+00 -1.12592166e+01 52 4.47151100e-02 -1.07354962e+02 -6.16574834e+01 | 4.47151100e-02 -1.07354962e+02 -6.16574834e+01 53 2.02615957e+01 -3.25229689e+00 3.02430567e+01 | 2.02615957e+01 -3.25229689e+00 3.02430567e+01 54 4.95366284e-03 -8.73928275e-03 8.47468813e-03 | 4.95366284e-03 -8.73928275e-03 8.47468813e-03 55 3.68990965e-03 -8.41396548e-03 -7.75099182e-03 | 3.68990965e-03 -8.41396548e-03 -7.75099182e-03 56 -2.09928474e-02 8.89623467e-02 1.23543183e-01 | -2.09928474e-02 8.89623467e-02 1.23543183e-01 57 -2.83019592e+02 4.83391416e+01 1.06083174e+02 | -2.83019592e+02 4.83391416e+01 1.06083174e+02 58 2.82913485e+02 -4.88445398e+01 -1.05912797e+02 | 2.82913485e+02 -4.88445398e+01 -1.05912797e+02 59 -1.34615474e-03 -1.52740937e-03 -1.22042335e-03 | -1.34615474e-03 -1.52740937e-03 -1.22042335e-03 60 -2.83349008e+00 -5.12826999e-01 5.30885327e-01 | -2.83349008e+00 -5.12826999e-01 5.30885327e-01 61 -5.69318508e-03 -3.99803676e-03 -1.04415440e-02 | -5.69318508e-03 -3.99803676e-03 -1.04415440e-02 62 -2.02646738e+01 1.10611997e+02 3.14100654e+01 | -2.02646738e+01 1.10611997e+02 3.14100654e+01 63 5.43769712e-03 -1.86020727e-02 6.61411125e-03 | 5.43769712e-03 -1.86020727e-02 6.61411125e-03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nh (Configuration in file "config-Nh.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [34, 14, 11, 57, 52, 22, 56, 40, 59, 37, 61, 2, 43, 44, 1, 42, 53, 48, 19, 18, 28, 46, 5, 45, 55, 50, 35, 29, 20, 27, 33, 32, 31, 30, 0, 26, 38, 9, 36, 60, 7, 58, 15, 12, 13, 23, 21, 62, 17, 63, 25, 54, 4, 16, 51, 24, 6, 3, 41, 8, 39, 10, 47, 49] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 128329.23787928504 V(r_1,...,r_N) = 128329.23787928515 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.24155087e+02 -3.02625172e+02 -1.54026202e+02 | -1.24155087e+02 -3.02625172e+02 -1.54026202e+02 1 1.19066000e+02 2.99037798e+02 1.57140408e+02 | 1.19066000e+02 2.99037798e+02 1.57140408e+02 2 5.81200639e+00 4.38475563e+00 -1.15799490e+00 | 5.81200639e+00 4.38475563e+00 -1.15799490e+00 3 3.41813841e+01 -3.51493511e+00 -6.17645990e+01 | 3.41813841e+01 -3.51493511e+00 -6.17645990e+01 4 -1.05070442e+01 -1.36762283e+01 -7.90283632e+00 | -1.05070442e+01 -1.36762283e+01 -7.90283632e+00 5 -5.25055439e+02 -1.64565927e+02 6.81705423e+01 | -5.25055439e+02 -1.64565927e+02 6.81705423e+01 6 -2.37513941e+03 -3.26756260e+03 -7.15236055e+02 | -2.37513941e+03 -3.26756260e+03 -7.15236055e+02 7 2.35208326e+03 3.25616629e+03 6.78105321e+02 | 2.35208326e+03 3.25616629e+03 6.78105321e+02 8 -3.13006912e+01 -6.23871543e+01 -3.62301176e+01 | -3.13006912e+01 -6.23871543e+01 -3.62301176e+01 9 1.99163661e+02 4.94066847e+00 -2.25922408e+02 | 1.99163661e+02 4.94066847e+00 -2.25922408e+02 10 -1.12347524e+00 -2.83437593e+01 -2.01154915e+01 | -1.12347524e+00 -2.83437593e+01 -2.01154915e+01 11 2.79988493e+01 1.23967239e+01 -9.99113308e+01 | 2.79988493e+01 1.23967239e+01 -9.99113308e+01 12 -1.92401445e+01 -5.43807704e+01 -4.92990960e+01 | -1.92401445e+01 -5.43807704e+01 -4.92990960e+01 13 1.92872023e+02 -5.01974418e+02 -2.72994230e+02 | 1.92872023e+02 -5.01974418e+02 -2.72994230e+02 14 4.70935789e+02 1.48688796e+02 9.90524518e+01 | 4.70935789e+02 1.48688796e+02 9.90524518e+01 15 -1.33258535e+03 1.15553304e+02 -5.09106627e+02 | -1.33258535e+03 1.15553304e+02 -5.09106627e+02 16 -2.07357222e+02 -1.79019333e+02 -1.38145112e+02 | -2.07357222e+02 -1.79019333e+02 -1.38145112e+02 17 1.74338182e+02 1.36575446e+02 1.82183643e+02 | 1.74338182e+02 1.36575446e+02 1.82183643e+02 18 -1.76743629e+03 -3.11397351e+02 -9.23434553e+02 | -1.76743629e+03 -3.11397351e+02 -9.23434553e+02 19 -7.81014510e+03 5.23418488e+03 -1.71220187e+04 | -7.81014510e+03 5.23418488e+03 -1.71220187e+04 20 -3.73360872e+02 -5.87063776e+02 -1.59765859e+02 | -3.73360872e+02 -5.87063776e+02 -1.59765859e+02 21 3.44692678e+02 6.29109224e+02 1.89928892e+02 | 3.44692678e+02 6.29109224e+02 1.89928892e+02 22 -1.71136345e+03 -1.16239974e+03 1.63935454e+02 | -1.71136345e+03 -1.16239974e+03 1.63935454e+02 23 1.70663188e+03 1.16338078e+03 -1.68584343e+02 | 1.70663188e+03 1.16338078e+03 -1.68584343e+02 24 -8.20687832e+03 -1.29937003e+03 -1.13828545e+04 | -8.20687832e+03 -1.29937003e+03 -1.13828545e+04 25 8.20621515e+03 1.30784175e+03 1.13816693e+04 | 8.20621515e+03 1.30784175e+03 1.13816693e+04 26 -3.93012481e+01 -2.09183715e+01 -3.20931692e+01 | -3.93012481e+01 -2.09183715e+01 -3.20931692e+01 27 3.80450602e+01 1.96670258e+01 3.33485802e+01 | 3.80450602e+01 1.96670258e+01 3.33485802e+01 28 -3.79746534e+01 4.91475600e+00 9.08776477e+01 | -3.79746534e+01 4.91475600e+00 9.08776477e+01 29 2.14295039e+01 2.59762265e+01 1.25830677e+01 | 2.14295039e+01 2.59762265e+01 1.25830677e+01 30 9.61418702e+03 -4.87962017e+03 1.80028117e+04 | 9.61418702e+03 -4.87962017e+03 1.80028117e+04 31 -9.13786040e+01 1.14489016e+02 -1.85149203e+02 | -9.13786040e+01 1.14489016e+02 -1.85149203e+02 32 2.58736345e-02 -8.48840705e-01 -1.57874858e+00 | 2.58736345e-02 -8.48840705e-01 -1.57874858e+00 33 -1.27228825e+02 -6.56492136e+01 6.73680523e+01 | -1.27228825e+02 -6.56492136e+01 6.73680523e+01 34 9.69138841e+01 8.41029612e+01 6.77873605e+01 | 9.69138841e+01 8.41029612e+01 6.77873605e+01 35 2.59536174e+04 -1.92485297e+04 -1.28503722e+04 | 2.59536174e+04 -1.92485297e+04 -1.28503722e+04 36 -5.64179711e+00 -1.11143782e+01 -1.06434372e+01 | -5.64179711e+00 -1.11143782e+01 -1.06434372e+01 37 -3.33199967e+01 -1.04511465e+01 3.32462270e+01 | -3.33199967e+01 -1.04511465e+01 3.32462270e+01 38 -1.62603828e+03 -1.77362503e+03 -1.52144795e+03 | -1.62603828e+03 -1.77362503e+03 -1.52144795e+03 39 1.60305127e+03 1.78780902e+03 1.54984395e+03 | 1.60305127e+03 1.78780902e+03 1.54984395e+03 40 -6.47933859e+03 -6.09191086e+03 -2.56319996e+03 | -6.47933859e+03 -6.09191086e+03 -2.56319996e+03 41 6.40039191e+03 6.21619802e+03 2.39774719e+03 | 6.40039191e+03 6.21619802e+03 2.39774719e+03 42 -7.82162853e+02 -4.23391194e+01 -3.25952577e+03 | -7.82162853e+02 -4.23391194e+01 -3.25952577e+03 43 1.94944647e+03 4.48705897e+02 4.10046330e+03 | 1.94944647e+03 4.48705897e+02 4.10046330e+03 44 7.85969321e+01 -1.20682860e+02 1.63522795e+02 | 7.85969321e+01 -1.20682860e+02 1.63522795e+02 45 -2.39221780e-01 4.52578240e-01 -2.75242454e-01 | -2.39221780e-01 4.52578240e-01 -2.75242454e-01 46 -7.37954137e+03 -2.11371777e+04 -7.96510180e+03 | -7.37954137e+03 -2.11371777e+04 -7.96510180e+03 47 7.30676660e+03 2.10363250e+04 7.95110981e+03 | 7.30676660e+03 2.10363250e+04 7.95110981e+03 48 -2.92377072e+01 2.38754259e+01 1.78689853e+01 | -2.92377072e+01 2.38754259e+01 1.78689853e+01 49 -4.44601040e+02 3.42066660e+02 -4.37899909e+02 | -4.44601040e+02 3.42066660e+02 -4.37899909e+02 50 -5.73944933e+02 -1.01763609e+03 -3.93323689e+03 | -5.73944933e+02 -1.01763609e+03 -3.93323689e+03 51 6.04259577e+02 1.05166180e+03 3.91899891e+03 | 6.04259577e+02 1.05166180e+03 3.91899891e+03 52 -2.56702377e+04 1.88636027e+04 1.34076067e+04 | -2.56702377e+04 1.88636027e+04 1.34076067e+04 53 -5.75169804e+04 -6.62027329e+04 1.18178109e+05 | -5.75169804e+04 -6.62027329e+04 1.18178109e+05 54 -1.21771473e+01 -3.89448158e+00 -2.24631422e+01 | -1.21771473e+01 -3.89448158e+00 -2.24631422e+01 55 1.28632363e+01 4.12964696e+00 2.12342052e+01 | 1.28632363e+01 4.12964696e+00 2.12342052e+01 56 1.12124009e+02 2.29488345e+01 -9.43834923e+01 | 1.12124009e+02 2.29488345e+01 -9.43834923e+01 57 -9.18446419e+05 -4.04068707e+05 6.81186679e+05 | -9.18446419e+05 -4.04068707e+05 6.81186679e+05 58 9.18512622e+05 4.03931286e+05 -6.81008140e+05 | 9.18512622e+05 4.03931286e+05 -6.81008140e+05 59 2.50196849e+01 1.93114365e+01 5.29995664e+00 | 2.50196849e+01 1.93114365e+01 5.29995664e+00 60 1.11310019e+02 1.24631598e+02 -1.39126580e+01 | 1.11310019e+02 1.24631598e+02 -1.39126580e+01 61 -5.80291329e-01 2.02534819e-01 -6.95810502e-01 | -5.80291329e-01 2.02534819e-01 -6.95810502e-01 62 5.75144495e+04 6.61972450e+04 -1.18179172e+05 | 5.75144495e+04 6.61972450e+04 -1.18179172e+05 63 2.88101696e+00 2.25644183e+00 1.06866782e+00 | 2.88101696e+00 2.25644183e+00 1.06866782e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [37, 7, 11, 35, 49, 10, 43, 1, 18, 61, 5, 2, 30, 32, 57, 62, 23, 22, 8, 36, 25, 60, 17, 16, 55, 20, 31, 59, 56, 50, 12, 26, 13, 44, 46, 3, 19, 0, 52, 45, 53, 42, 41, 6, 33, 39, 34, 48, 47, 4, 29, 54, 38, 40, 51, 24, 28, 14, 63, 27, 21, 9, 15, 58] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 139510.3851330381 V(r_1,...,r_N) = 139510.38513303795 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.98706472e+00 2.51133349e+00 2.76466812e+00 | 1.98706472e+00 2.51133349e+00 2.76466812e+00 1 3.74370096e+05 -2.77107464e+05 -2.57930334e+05 | 3.74370096e+05 -2.77107464e+05 -2.57930334e+05 2 -4.41873370e+03 -2.12775201e+03 -3.18301111e+03 | -4.41873370e+03 -2.12775201e+03 -3.18301111e+03 3 4.40504564e+03 2.11981182e+03 3.19683651e+03 | 4.40504564e+03 2.11981182e+03 3.19683651e+03 4 -8.32304866e+01 -1.27929019e+02 -7.68213401e+01 | -8.32304866e+01 -1.27929019e+02 -7.68213401e+01 5 -2.80999254e+02 -1.29126665e+02 2.40998136e+02 | -2.80999254e+02 -1.29126665e+02 2.40998136e+02 6 -3.74360053e+05 2.77110967e+05 2.57929464e+05 | -3.74360053e+05 2.77110967e+05 2.57929464e+05 7 -3.42747696e+04 1.78831794e+04 -6.93245324e+04 | -3.42747696e+04 1.78831794e+04 -6.93245324e+04 8 -7.83128614e-01 -2.61586794e+00 -3.10957668e+00 | -7.83128614e-01 -2.61586794e+00 -3.10957668e+00 9 -1.38445547e+02 1.60750891e+02 -3.52002819e+01 | -1.38445547e+02 1.60750891e+02 -3.52002819e+01 10 1.32859082e+00 1.78416709e+00 1.65367590e+00 | 1.32859082e+00 1.78416709e+00 1.65367590e+00 11 2.12031066e+03 -2.72073365e+03 -5.31181186e+02 | 2.12031066e+03 -2.72073365e+03 -5.31181186e+02 12 1.42867319e+02 -1.67120200e+02 3.62704489e+01 | 1.42867319e+02 -1.67120200e+02 3.62704489e+01 13 -1.23277210e+00 6.99309465e+00 2.76215234e+00 | -1.23277210e+00 6.99309465e+00 2.76215234e+00 14 9.03094076e+01 -1.80708902e+01 -4.80520760e+02 | 9.03094076e+01 -1.80708902e+01 -4.80520760e+02 15 2.39811318e+02 3.29887311e+02 2.85055972e+02 | 2.39811318e+02 3.29887311e+02 2.85055972e+02 16 2.76022194e+00 -7.20411608e+00 4.17719703e+00 | 2.76022194e+00 -7.20411608e+00 4.17719703e+00 17 1.20687300e+00 1.96423902e+00 5.01429688e+00 | 1.20687300e+00 1.96423902e+00 5.01429688e+00 18 -4.38305421e+00 -5.39662011e+01 -8.14475448e+01 | -4.38305421e+00 -5.39662011e+01 -8.14475448e+01 19 -4.30724475e+02 2.50730073e+02 -1.85070221e+02 | -4.30724475e+02 2.50730073e+02 -1.85070221e+02 20 1.10591562e-01 -2.68084898e+00 1.70059568e+00 | 1.10591562e-01 -2.68084898e+00 1.70059568e+00 21 9.29290123e+03 -9.09577768e+03 -5.12173005e+03 | 9.29290123e+03 -9.09577768e+03 -5.12173005e+03 22 -4.01632200e+01 -3.89592596e+01 -7.56986222e+00 | -4.01632200e+01 -3.89592596e+01 -7.56986222e+00 23 -1.23544224e+01 8.01213354e+01 -5.33921067e+01 | -1.23544224e+01 8.01213354e+01 -5.33921067e+01 24 5.32040792e+00 1.28044204e+01 -4.12826327e+00 | 5.32040792e+00 1.28044204e+01 -4.12826327e+00 25 -2.16284721e+05 -2.22023160e+05 8.46283159e+04 | -2.16284721e+05 -2.22023160e+05 8.46283159e+04 26 2.16269084e+05 2.22011599e+05 -8.46283417e+04 | 2.16269084e+05 2.22011599e+05 -8.46283417e+04 27 9.17284485e+00 9.21618179e+00 4.95107170e+00 | 9.17284485e+00 9.21618179e+00 4.95107170e+00 28 -2.12403290e+03 2.71903982e+03 5.35009199e+02 | -2.12403290e+03 2.71903982e+03 5.35009199e+02 29 -4.65526899e-01 7.17929419e+00 -5.27546390e+00 | -4.65526899e-01 7.17929419e+00 -5.27546390e+00 30 4.42821514e+02 -1.97986042e+02 2.66768595e+02 | 4.42821514e+02 -1.97986042e+02 2.66768595e+02 31 -2.17437170e+03 2.38785207e+03 -1.59154787e+03 | -2.17437170e+03 2.38785207e+03 -1.59154787e+03 32 3.29068736e+00 3.91786932e+00 -7.91727341e-01 | 3.29068736e+00 3.91786932e+00 -7.91727341e-01 33 2.21026928e+03 -3.88657687e+05 -2.31791473e+05 | 2.21026928e+03 -3.88657687e+05 -2.31791473e+05 34 3.43026618e+04 -1.79042947e+04 6.93229446e+04 | 3.43026618e+04 -1.79042947e+04 6.93229446e+04 35 -4.17382658e+04 4.67469444e+04 -2.08858896e+04 | -4.17382658e+04 4.67469444e+04 -2.08858896e+04 36 3.50630954e+02 -5.18742322e+02 -8.80183388e+01 | 3.50630954e+02 -5.18742322e+02 -8.80183388e+01 37 -1.60544043e+00 3.91703511e+00 -5.65150211e+00 | -1.60544043e+00 3.91703511e+00 -5.65150211e+00 38 -2.76311471e+03 3.88906001e+05 2.31612448e+05 | -2.76311471e+03 3.88906001e+05 2.31612448e+05 39 2.15257875e+02 2.75289857e+02 2.56489170e+02 | 2.15257875e+02 2.75289857e+02 2.56489170e+02 40 2.51900661e+01 -3.33669318e+01 4.67819485e+01 | 2.51900661e+01 -3.33669318e+01 4.67819485e+01 41 -2.21400254e+03 -8.66641293e+03 9.25607752e+03 | -2.21400254e+03 -8.66641293e+03 9.25607752e+03 42 2.11689685e+03 8.89525092e+03 -9.42785823e+03 | 2.11689685e+03 8.89525092e+03 -9.42785823e+03 43 -2.95085695e+00 -5.79013386e+00 4.01583753e+00 | -2.95085695e+00 -5.79013386e+00 4.01583753e+00 44 8.30993877e+01 -2.46408652e+02 1.37978363e+02 | 8.30993877e+01 -2.46408652e+02 1.37978363e+02 45 1.33180117e+01 1.31397490e+01 1.90636463e+01 | 1.33180117e+01 1.31397490e+01 1.90636463e+01 46 4.17205153e+04 -4.67566663e+04 2.09085698e+04 | 4.17205153e+04 -4.67566663e+04 2.09085698e+04 47 -1.11921861e+03 -1.09004390e+03 2.63780726e+03 | -1.11921861e+03 -1.09004390e+03 2.63780726e+03 48 -2.05766210e+01 1.91809864e+01 -7.39167491e-01 | -2.05766210e+01 1.91809864e+01 -7.39167491e-01 49 -3.34842737e+01 -4.02935570e+01 4.98577133e+01 | -3.34842737e+01 -4.02935570e+01 4.98577133e+01 50 -1.43675503e+04 1.51638390e+03 -3.47876897e+03 | -1.43675503e+04 1.51638390e+03 -3.47876897e+03 51 5.16604551e+03 7.55993657e+03 8.61278373e+03 | 5.16604551e+03 7.55993657e+03 8.61278373e+03 52 -2.53483068e+01 -4.69191236e+01 -6.90774658e+01 | -2.53483068e+01 -4.69191236e+01 -6.90774658e+01 53 1.93021038e+01 3.94576617e+01 7.66839658e+01 | 1.93021038e+01 3.94576617e+01 7.66839658e+01 54 -2.46581812e+01 -2.19348719e+01 -3.38867459e+01 | -2.46581812e+01 -2.19348719e+01 -3.38867459e+01 55 2.68760382e+01 2.04200366e+01 3.13193622e+01 | 2.68760382e+01 2.04200366e+01 3.13193622e+01 56 -5.22222368e+02 -1.12173489e+03 1.94173469e+01 | -5.22222368e+02 -1.12173489e+03 1.94173469e+01 57 6.29063536e+02 9.43829277e+02 -3.76520986e+02 | 6.29063536e+02 9.43829277e+02 -3.76520986e+02 58 1.87844668e+03 -2.58673277e+03 1.33577777e+03 | 1.87844668e+03 -2.58673277e+03 1.33577777e+03 59 2.89052659e+02 1.92229430e+02 2.55253136e+02 | 2.89052659e+02 1.92229430e+02 2.55253136e+02 60 1.11176369e+03 1.09027813e+03 -2.64627369e+03 | 1.11176369e+03 1.09027813e+03 -2.64627369e+03 61 -4.07173793e+00 -1.22198378e+00 -2.49354373e+00 | -4.07173793e+00 -1.22198378e+00 -2.49354373e+00 62 -1.23367960e+02 1.54736866e+02 2.66569489e+02 | -1.23367960e+02 1.54736866e+02 2.66569489e+02 63 3.30875873e+01 4.14921871e+01 5.90753710e+01 | 3.30875873e+01 4.14921871e+01 5.90753710e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = No (Configuration in file "config-No.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [29, 10, 21, 34, 28, 35, 61, 22, 57, 14, 1, 24, 41, 58, 9, 60, 43, 48, 40, 31, 62, 2, 7, 39, 11, 56, 52, 32, 4, 0, 59, 19, 27, 51, 3, 5, 54, 47, 42, 23, 18, 12, 38, 16, 53, 46, 45, 37, 17, 55, 63, 33, 26, 44, 36, 49, 25, 8, 13, 30, 15, 6, 20, 50] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 311432.15880684287 V(r_1,...,r_N) = 311432.158806842 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.70419984e+01 -1.24656398e+01 -3.47458239e+01 | -2.70419984e+01 -1.24656398e+01 -3.47458239e+01 1 4.86043829e+01 -9.60027502e+01 8.95542780e+00 | 4.86043829e+01 -9.60027502e+01 8.95542780e+00 2 -3.14822937e+03 -3.53406345e+03 -1.25187810e+03 | -3.14822937e+03 -3.53406345e+03 -1.25187810e+03 3 2.60886195e+03 3.42333409e+03 1.52456515e+03 | 2.60886195e+03 3.42333409e+03 1.52456515e+03 4 -4.20096496e+02 -1.31204862e+03 -6.28305583e+02 | -4.20096496e+02 -1.31204862e+03 -6.28305583e+02 5 -1.66812859e+05 -3.17538571e+05 5.41051138e+05 | -1.66812859e+05 -3.17538571e+05 5.41051138e+05 6 -7.23228411e+01 5.56955264e+01 2.44945380e+01 | -7.23228411e+01 5.56955264e+01 2.44945380e+01 7 -1.43678863e+06 4.69703194e+05 -6.82526451e+05 | -1.43678863e+06 4.69703194e+05 -6.82526451e+05 8 -3.40671231e+01 -2.93404957e+01 -4.87671088e+01 | -3.40671231e+01 -2.93404957e+01 -4.87671088e+01 9 -1.61401369e+04 1.47105954e+04 -8.74883358e+03 | -1.61401369e+04 1.47105954e+04 -8.74883358e+03 10 1.06540367e+02 1.38106167e+02 -1.57039944e+02 | 1.06540367e+02 1.38106167e+02 -1.57039944e+02 11 3.78591047e+01 4.45627143e+02 -4.01168448e+02 | 3.78591047e+01 4.45627143e+02 -4.01168448e+02 12 1.60536576e+04 -1.48329645e+04 8.94005791e+03 | 1.60536576e+04 -1.48329645e+04 8.94005791e+03 13 -1.01690220e+01 -4.41696551e+02 4.06005520e+02 | -1.01690220e+01 -4.41696551e+02 4.06005520e+02 14 1.67857916e+05 3.18312655e+05 -5.40720868e+05 | 1.67857916e+05 3.18312655e+05 -5.40720868e+05 15 -1.49702455e+05 -8.25030146e+04 8.71862545e+04 | -1.49702455e+05 -8.25030146e+04 8.71862545e+04 16 -1.24284894e+01 -2.98502761e+01 -1.42151820e+01 | -1.24284894e+01 -2.98502761e+01 -1.42151820e+01 17 2.50138114e+04 -4.17197450e+04 -3.79957894e+04 | 2.50138114e+04 -4.17197450e+04 -3.79957894e+04 18 -1.27534379e+04 -3.95738497e+04 -3.90102868e+04 | -1.27534379e+04 -3.95738497e+04 -3.90102868e+04 19 1.27652345e+04 3.95805723e+04 3.90003083e+04 | 1.27652345e+04 3.95805723e+04 3.90003083e+04 20 7.41665897e+02 1.08515149e+03 -1.19222900e+03 | 7.41665897e+02 1.08515149e+03 -1.19222900e+03 21 -1.08803432e+03 -1.45498078e+04 7.79672626e+02 | -1.08803432e+03 -1.45498078e+04 7.79672626e+02 22 -2.65583951e+04 4.12702455e+04 3.46085508e+04 | -2.65583951e+04 4.12702455e+04 3.46085508e+04 23 1.52953624e+03 4.76140790e+02 3.40264461e+03 | 1.52953624e+03 4.76140790e+02 3.40264461e+03 24 4.55029934e+02 -4.49383626e+01 -4.70561207e+02 | 4.55029934e+02 -4.49383626e+01 -4.70561207e+02 25 -1.27294287e+02 3.37534281e+02 -2.14660712e+02 | -1.27294287e+02 3.37534281e+02 -2.14660712e+02 26 -1.65350831e+04 -1.31034587e+04 -1.03148770e+04 | -1.65350831e+04 -1.31034587e+04 -1.03148770e+04 27 1.65617777e+04 1.31335306e+04 1.03043542e+04 | 1.65617777e+04 1.31335306e+04 1.03043542e+04 28 1.49888847e+05 8.22253361e+04 -8.68960816e+04 | 1.49888847e+05 8.22253361e+04 -8.68960816e+04 29 8.37063932e+01 6.08990927e+01 3.72738889e+01 | 8.37063932e+01 6.08990927e+01 3.72738889e+01 30 3.07902326e+03 1.41609566e+04 -2.42314683e+03 | 3.07902326e+03 1.41609566e+04 -2.42314683e+03 31 -2.77243959e+01 2.08729161e+02 -2.12375856e+02 | -2.77243959e+01 2.08729161e+02 -2.12375856e+02 32 -3.45621067e+02 -6.80948705e+02 -4.76582635e+02 | -3.45621067e+02 -6.80948705e+02 -4.76582635e+02 33 1.57550377e+04 -3.55142663e+04 -2.27075823e+04 | 1.57550377e+04 -3.55142663e+04 -2.27075823e+04 34 1.43535252e+06 -4.70309930e+05 6.83914835e+05 | 1.43535252e+06 -4.70309930e+05 6.83914835e+05 35 1.04419247e+04 -1.32615114e+04 -1.67042119e+04 | 1.04419247e+04 -1.32615114e+04 -1.67042119e+04 36 1.71736785e+01 -9.19294574e+01 5.92424936e+01 | 1.71736785e+01 -9.19294574e+01 5.92424936e+01 37 -2.48953718e+00 -6.17884939e+01 1.67038774e+01 | -2.48953718e+00 -6.17884939e+01 1.67038774e+01 38 -1.55004281e+04 3.62246899e+04 2.30949391e+04 | -1.55004281e+04 3.62246899e+04 2.30949391e+04 39 -1.21766941e+04 -3.37487323e+03 8.17660571e+03 | -1.21766941e+04 -3.37487323e+03 8.17660571e+03 40 -3.70440406e+02 -5.90594321e+02 -2.19936463e+00 | -3.70440406e+02 -5.90594321e+02 -2.19936463e+00 41 -2.24011697e+05 -1.36059941e+05 8.00881066e+03 | -2.24011697e+05 -1.36059941e+05 8.00881066e+03 42 2.24293087e+05 1.36560388e+05 -8.08417598e+03 | 2.24293087e+05 1.36560388e+05 -8.08417598e+03 43 1.30824548e+04 -1.04128908e+04 -2.20920420e+04 | 1.30824548e+04 -1.04128908e+04 -2.20920420e+04 44 -1.72448763e+03 -2.36424516e+03 -2.26351822e+03 | -1.72448763e+03 -2.36424516e+03 -2.26351822e+03 45 1.74442118e+03 2.33777708e+03 2.29344936e+03 | 1.74442118e+03 2.33777708e+03 2.29344936e+03 46 1.75678894e+03 -7.43260285e+02 2.78419402e+03 | 1.75678894e+03 -7.43260285e+02 2.78419402e+03 47 -2.24107576e+02 -9.23920262e+00 2.92139752e+02 | -2.24107576e+02 -9.23920262e+00 2.92139752e+02 48 -7.56807941e+01 -1.77103345e+01 -1.93752035e+01 | -7.56807941e+01 -1.77103345e+01 -1.93752035e+01 49 2.61406655e+03 -1.21610978e+03 -1.96393768e+03 | 2.61406655e+03 -1.21610978e+03 -1.96393768e+03 50 -2.06210624e+03 4.42798571e+02 1.62126502e+03 | -2.06210624e+03 4.42798571e+02 1.62126502e+03 51 6.08249254e+00 3.24292890e+01 -2.24738268e+01 | 6.08249254e+00 3.24292890e+01 -2.24738268e+01 52 -3.51478161e+02 1.66803363e+04 6.58072081e+03 | -3.51478161e+02 1.66803363e+04 6.58072081e+03 53 -9.02234547e+03 -4.10290180e+03 3.19440717e+04 | -9.02234547e+03 -4.10290180e+03 3.19440717e+04 54 -2.57909783e+03 1.26856322e+03 1.99734861e+03 | -2.57909783e+03 1.26856322e+03 1.99734861e+03 55 -1.52330525e+01 -1.22551661e+00 3.13557110e+01 | -1.52330525e+01 -1.22551661e+00 3.13557110e+01 56 4.68648091e+02 7.96380097e+02 -6.68750205e+02 | 4.68648091e+02 7.96380097e+02 -6.68750205e+02 57 -1.60724252e+04 -2.01220832e+04 3.16392372e+04 | -1.60724252e+04 -2.01220832e+04 3.16392372e+04 58 1.65565850e+04 1.96520450e+04 -3.16950678e+04 | 1.65565850e+04 1.96520450e+04 -3.16950678e+04 59 1.76748302e+02 2.65931519e+02 1.86093820e+02 | 1.76748302e+02 2.65931519e+02 1.86093820e+02 60 -1.27465723e+04 1.05582036e+04 2.18842307e+04 | -1.27465723e+04 1.05582036e+04 2.18842307e+04 61 1.17275808e+01 4.50476099e+00 1.55498421e+01 | 1.17275808e+01 4.50476099e+00 1.55498421e+01 62 8.42069852e+03 4.08411509e+03 -3.18607832e+04 | 8.42069852e+03 4.08411509e+03 -3.18607832e+04 63 9.27432144e+00 2.08014426e+01 7.91223454e+00 | 9.27432144e+00 2.08014426e+01 7.91223454e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Np (Configuration in file "config-Np.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [31, 63, 27, 16, 43, 51, 37, 32, 59, 40, 56, 58, 35, 28, 53, 39, 3, 49, 62, 61, 38, 26, 42, 57, 54, 45, 21, 2, 13, 30, 29, 0, 7, 46, 50, 12, 52, 6, 20, 15, 9, 44, 22, 4, 41, 25, 33, 48, 47, 17, 34, 5, 36, 14, 24, 60, 10, 23, 11, 8, 55, 19, 18, 1] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 3730308.5580192716 V(r_1,...,r_N) = 3730308.5580192734 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.97879523e+02 -1.07703685e+03 -1.47500069e+03 | -6.97879523e+02 -1.07703685e+03 -1.47500069e+03 1 1.68503502e+06 -2.46701267e+06 -1.67625991e+06 | 1.68503502e+06 -2.46701267e+06 -1.67625991e+06 2 -1.20643692e+04 -1.41976639e+04 -2.84518164e+04 | -1.20643692e+04 -1.41976639e+04 -2.84518164e+04 3 -2.09262153e+05 8.98730178e+04 -2.41752136e+05 | -2.09262153e+05 8.98730178e+04 -2.41752136e+05 4 1.22275759e+03 -2.99537253e+03 1.60781163e+03 | 1.22275759e+03 -2.99537253e+03 1.60781163e+03 5 -7.53055774e+05 6.89917550e+05 -4.06674636e+05 | -7.53055774e+05 6.89917550e+05 -4.06674636e+05 6 -1.69952228e+06 2.44733832e+06 1.66363817e+06 | -1.69952228e+06 2.44733832e+06 1.66363817e+06 7 6.59089714e+03 1.46625829e+04 1.62511049e+04 | 6.59089714e+03 1.46625829e+04 1.62511049e+04 8 -2.45240984e+01 -2.84241212e+01 -3.70171290e+01 | -2.45240984e+01 -2.84241212e+01 -3.70171290e+01 9 3.11817500e+03 -1.93213007e+03 -1.35812433e+03 | 3.11817500e+03 -1.93213007e+03 -1.35812433e+03 10 1.08210095e+04 -8.27304381e+04 -6.48763534e+04 | 1.08210095e+04 -8.27304381e+04 -6.48763534e+04 11 -9.94556613e+03 8.21489291e+04 6.31927834e+04 | -9.94556613e+03 8.21489291e+04 6.31927834e+04 12 -8.45013647e+04 -8.14354371e+04 -6.47838714e+04 | -8.45013647e+04 -8.14354371e+04 -6.47838714e+04 13 8.48784329e+04 8.09874929e+04 6.47774175e+04 | 8.48784329e+04 8.09874929e+04 6.47774175e+04 14 2.13726162e+05 -8.99438748e+04 2.65290854e+05 | 2.13726162e+05 -8.99438748e+04 2.65290854e+05 15 -1.89702214e+06 -1.15274013e+06 1.19100197e+06 | -1.89702214e+06 -1.15274013e+06 1.19100197e+06 16 -1.36914342e+02 -2.25450620e+02 -3.01215225e+02 | -1.36914342e+02 -2.25450620e+02 -3.01215225e+02 17 -3.87016536e+05 4.87575916e+05 -4.63937065e+05 | -3.87016536e+05 4.87575916e+05 -4.63937065e+05 18 -6.95087418e+06 -6.71427068e+05 -1.04786708e+07 | -6.95087418e+06 -6.71427068e+05 -1.04786708e+07 19 6.92689217e+06 6.87985283e+05 1.04481087e+07 | 6.92689217e+06 6.87985283e+05 1.04481087e+07 20 3.67161509e+05 -5.05560778e+05 4.26821291e+05 | 3.67161509e+05 -5.05560778e+05 4.26821291e+05 21 -1.43266792e+03 1.68781157e+03 5.26147553e+04 | -1.43266792e+03 1.68781157e+03 5.26147553e+04 22 -8.75594711e+03 1.72406371e+03 3.45255959e+03 | -8.75594711e+03 1.72406371e+03 3.45255959e+03 23 -5.51337862e+03 5.80705592e+03 -6.68618490e+03 | -5.51337862e+03 5.80705592e+03 -6.68618490e+03 24 -2.63849638e+04 -2.31448005e+04 -1.99652700e+04 | -2.63849638e+04 -2.31448005e+04 -1.99652700e+04 25 -2.04304358e+06 -1.37750672e+06 8.97692435e+05 | -2.04304358e+06 -1.37750672e+06 8.97692435e+05 26 2.18292116e+06 1.30364479e+06 -9.85533501e+05 | 2.18292116e+06 1.30364479e+06 -9.85533501e+05 27 1.74859885e+03 2.47758117e+03 8.25150766e+02 | 1.74859885e+03 2.47758117e+03 8.25150766e+02 28 1.89944060e+06 1.15237439e+06 -1.18761345e+06 | 1.89944060e+06 1.15237439e+06 -1.18761345e+06 29 1.67583349e+04 -6.56468881e+03 -4.55350301e+03 | 1.67583349e+04 -6.56468881e+03 -4.55350301e+03 30 -5.06109419e+04 1.06679217e+05 9.77750145e+04 | -5.06109419e+04 1.06679217e+05 9.77750145e+04 31 -1.33587593e+06 1.17747533e+06 -1.36681308e+06 | -1.33587593e+06 1.17747533e+06 -1.36681308e+06 32 -1.15904011e+05 -8.05667028e+04 -7.24838505e+04 | -1.15904011e+05 -8.05667028e+04 -7.24838505e+04 33 -3.58682658e+05 2.38695409e+05 -1.61874940e+05 | -3.58682658e+05 2.38695409e+05 -1.61874940e+05 34 -3.15356802e+05 -2.07134618e+05 -2.14493178e+05 | -3.15356802e+05 -2.07134618e+05 -2.14493178e+05 35 1.06282111e+05 -4.15440468e+05 3.55904298e+05 | 1.06282111e+05 -4.15440468e+05 3.55904298e+05 36 -1.99456512e+04 -3.66964139e+04 -2.23068895e+05 | -1.99456512e+04 -3.66964139e+04 -2.23068895e+05 37 4.72583084e+05 -1.62663827e+05 4.80658129e+05 | 4.72583084e+05 -1.62663827e+05 4.80658129e+05 38 -2.18238284e+03 -1.60046410e+02 1.87501925e+03 | -2.18238284e+03 -1.60046410e+02 1.87501925e+03 39 -1.24943577e+03 -1.14334871e+03 2.15397501e+03 | -1.24943577e+03 -1.14334871e+03 2.15397501e+03 40 7.52920127e+05 -6.91693521e+05 4.06549002e+05 | 7.52920127e+05 -6.91693521e+05 4.06549002e+05 41 -1.64407178e+05 2.04388138e+04 -2.10901780e+05 | -1.64407178e+05 2.04388138e+04 -2.10901780e+05 42 3.47799650e+01 1.43474001e+03 -7.86903935e+03 | 3.47799650e+01 1.43474001e+03 -7.86903935e+03 43 4.90973476e+03 1.24617973e+03 -2.13355417e+03 | 4.90973476e+03 1.24617973e+03 -2.13355417e+03 44 1.60979737e+05 -2.56409841e+04 2.16580820e+05 | 1.60979737e+05 -2.56409841e+04 2.16580820e+05 45 2.23238616e+03 7.12614919e+02 1.18517940e+03 | 2.23238616e+03 7.12614919e+02 1.18517940e+03 46 8.04047137e+03 -4.70067278e+03 3.73602749e+04 | 8.04047137e+03 -4.70067278e+03 3.73602749e+04 47 -1.42398509e+04 -2.60963371e+03 6.70983150e+03 | -1.42398509e+04 -2.60963371e+03 6.70983150e+03 48 -9.08398005e+04 -9.22205242e+04 -6.36214103e+04 | -9.08398005e+04 -9.22205242e+04 -6.36214103e+04 49 6.11807663e+04 9.56006824e+04 3.34313162e+04 | 6.11807663e+04 9.56006824e+04 3.34313162e+04 50 2.60923907e+03 -3.04435142e+02 1.24535029e+04 | 2.60923907e+03 -3.04435142e+02 1.24535029e+04 51 -4.04234141e+04 4.01558759e+04 -3.13220707e+04 | -4.04234141e+04 4.01558759e+04 -3.13220707e+04 52 -1.60182548e+04 -2.66198550e+04 2.08161900e+04 | -1.60182548e+04 -2.66198550e+04 2.08161900e+04 53 -3.12834084e+03 5.42745878e+03 3.99902027e+04 | -3.12834084e+03 5.42745878e+03 3.99902027e+04 54 -5.84452418e+05 -4.52319162e+05 -6.33326143e+05 | -5.84452418e+05 -4.52319162e+05 -6.33326143e+05 55 5.83629259e+05 4.53769645e+05 6.34139250e+05 | 5.83629259e+05 4.53769645e+05 6.34139250e+05 56 2.20496652e+05 6.63131088e+05 -2.03736724e+05 | 2.20496652e+05 6.63131088e+05 -2.03736724e+05 57 1.04221353e+05 -1.50747954e+05 -2.76943323e+04 | 1.04221353e+05 -1.50747954e+05 -2.76943323e+04 58 1.13412550e+06 -1.23532635e+06 1.24658671e+06 | 1.13412550e+06 -1.23532635e+06 1.24658671e+06 59 1.90695217e+05 7.14140702e+04 1.29026735e+05 | 1.90695217e+05 7.14140702e+04 1.29026735e+05 60 1.20500003e+04 2.18175754e+03 -4.76131140e+03 | 1.20500003e+04 2.18175754e+03 -4.76131140e+03 61 1.48225389e+03 3.32443616e+03 1.59797551e+03 | 1.48225389e+03 3.32443616e+03 1.59797551e+03 62 -2.12917449e+04 1.32861244e+05 3.24790238e+04 | -2.12917449e+04 1.32861244e+05 3.24790238e+04 63 5.07553115e+03 1.75785118e+03 4.48269215e+03 | 5.07553115e+03 1.75785118e+03 4.48269215e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [45, 42, 33, 51, 54, 37, 12, 58, 11, 34, 23, 8, 6, 24, 40, 52, 56, 21, 49, 48, 27, 17, 41, 10, 13, 36, 29, 20, 39, 26, 62, 60, 44, 2, 9, 55, 25, 5, 63, 28, 14, 22, 1, 50, 32, 0, 47, 46, 19, 18, 43, 3, 15, 59, 4, 35, 16, 61, 7, 53, 31, 57, 30, 38] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -70.09409700894622 V(r_1,...,r_N) = -70.09409700894624 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.60225164e-01 6.50487885e-01 3.21186823e-01 | 4.60225164e-01 6.50487885e-01 3.21186823e-01 1 -4.00390502e+00 2.57479125e+00 2.13311629e+00 | -4.00390502e+00 2.57479125e+00 2.13311629e+00 2 1.63232798e-01 2.92960769e-01 2.46986185e+00 | 1.63232798e-01 2.92960769e-01 2.46986185e+00 3 1.75271501e+00 1.27280427e+00 -1.88828970e+00 | 1.75271501e+00 1.27280427e+00 -1.88828970e+00 4 1.86765619e+00 3.27799285e+00 2.52166215e+00 | 1.86765619e+00 3.27799285e+00 2.52166215e+00 5 -5.86870857e+00 2.84232420e+00 3.80666656e+00 | -5.86870857e+00 2.84232420e+00 3.80666656e+00 6 6.36804684e+00 -2.29828203e-01 -5.26695847e-01 | 6.36804684e+00 -2.29828203e-01 -5.26695847e-01 7 -1.24841027e+00 -1.84800210e+00 -2.62742263e+00 | -1.24841027e+00 -1.84800210e+00 -2.62742263e+00 8 5.04893960e-01 9.59302860e-01 1.12541701e+00 | 5.04893960e-01 9.59302860e-01 1.12541701e+00 9 -1.33157529e+00 4.77860658e+00 1.74418341e+00 | -1.33157529e+00 4.77860658e+00 1.74418341e+00 10 -6.85593815e-01 -3.30454775e-01 1.37482430e+00 | -6.85593815e-01 -3.30454775e-01 1.37482430e+00 11 -5.92678153e-01 -1.17729095e+00 9.64707350e-01 | -5.92678153e-01 -1.17729095e+00 9.64707350e-01 12 1.13645074e+00 2.47285052e+00 5.80000278e-01 | 1.13645074e+00 2.47285052e+00 5.80000278e-01 13 -2.34402112e+00 -6.76459601e-01 -1.73153962e+00 | -2.34402112e+00 -6.76459601e-01 -1.73153962e+00 14 2.39429082e+00 -3.71678309e+00 -1.47822329e+00 | 2.39429082e+00 -3.71678309e+00 -1.47822329e+00 15 5.91824944e+00 -7.37788594e+00 3.40374798e+00 | 5.91824944e+00 -7.37788594e+00 3.40374798e+00 16 1.89548637e-01 -1.23372873e-02 1.73506176e-01 | 1.89548637e-01 -1.23372873e-02 1.73506176e-01 17 1.79571880e+00 2.56192026e+00 -3.56873457e+00 | 1.79571880e+00 2.56192026e+00 -3.56873457e+00 18 -9.14384014e-01 -3.04041104e+00 4.71901068e+00 | -9.14384014e-01 -3.04041104e+00 4.71901068e+00 19 1.97675771e+00 -3.29795143e+00 3.23826374e+00 | 1.97675771e+00 -3.29795143e+00 3.23826374e+00 20 1.51219392e+00 4.73568635e+00 5.88232792e+00 | 1.51219392e+00 4.73568635e+00 5.88232792e+00 21 -4.59920803e-01 -2.74353787e+00 -6.64226340e+00 | -4.59920803e-01 -2.74353787e+00 -6.64226340e+00 22 1.64030471e+00 1.02302757e+00 4.82657004e-01 | 1.64030471e+00 1.02302757e+00 4.82657004e-01 23 -8.30162176e-01 -2.17563158e+00 -8.00577788e-02 | -8.30162176e-01 -2.17563158e+00 -8.00577788e-02 24 -2.72960106e+00 -1.20149540e+00 2.62576302e+00 | -2.72960106e+00 -1.20149540e+00 2.62576302e+00 25 2.24969291e+00 2.26477776e+00 -1.03859218e+00 | 2.24969291e+00 2.26477776e+00 -1.03859218e+00 26 -2.34850109e+00 -3.06723076e+00 2.10678629e+00 | -2.34850109e+00 -3.06723076e+00 2.10678629e+00 27 -7.40543559e-01 -3.22505106e-01 -2.03918213e-01 | -7.40543559e-01 -3.22505106e-01 -2.03918213e-01 28 5.66021378e-01 4.82181293e-01 7.27927586e-01 | 5.66021378e-01 4.82181293e-01 7.27927586e-01 29 -1.25482767e+00 -2.99511806e-01 -8.29264448e-01 | -1.25482767e+00 -2.99511806e-01 -8.29264448e-01 30 -1.68030146e+00 1.62883545e+00 -2.39213935e+00 | -1.68030146e+00 1.62883545e+00 -2.39213935e+00 31 -1.22761216e+00 -1.24617866e+00 -5.13344892e-01 | -1.22761216e+00 -1.24617866e+00 -5.13344892e-01 32 3.80890191e+00 2.10494415e+00 2.91005740e+00 | 3.80890191e+00 2.10494415e+00 2.91005740e+00 33 -3.32136180e+00 -1.93397769e+00 -2.30372939e+00 | -3.32136180e+00 -1.93397769e+00 -2.30372939e+00 34 4.64001923e+00 -5.48260772e+00 -6.26959776e+00 | 4.64001923e+00 -5.48260772e+00 -6.26959776e+00 35 1.69610738e+00 3.61727185e-02 -2.98098209e-01 | 1.69610738e+00 3.61727185e-02 -2.98098209e-01 36 -1.20719340e-01 7.87644870e-01 -3.16578589e-01 | -1.20719340e-01 7.87644870e-01 -3.16578589e-01 37 9.89657178e-01 1.02247240e+00 -1.98589171e+00 | 9.89657178e-01 1.02247240e+00 -1.98589171e+00 38 1.49311777e+00 3.22556199e-01 1.47717498e-01 | 1.49311777e+00 3.22556199e-01 1.47717498e-01 39 -4.81562212e-01 4.47784527e-03 -9.99431154e-01 | -4.81562212e-01 4.47784527e-03 -9.99431154e-01 40 1.10283831e-01 1.20216526e+00 -1.25943532e-01 | 1.10283831e-01 1.20216526e+00 -1.25943532e-01 41 -2.22740320e+00 1.81425255e+00 1.16750041e+00 | -2.22740320e+00 1.81425255e+00 1.16750041e+00 42 -7.53024260e+00 5.01245320e+00 -3.52042249e+00 | -7.53024260e+00 5.01245320e+00 -3.52042249e+00 43 -9.32534935e-01 3.48528274e-01 2.33986270e-01 | -9.32534935e-01 3.48528274e-01 2.33986270e-01 44 -7.48836736e-01 8.86361757e-01 -2.36744972e-01 | -7.48836736e-01 8.86361757e-01 -2.36744972e-01 45 -1.26489298e-01 -1.21075654e-02 -1.64423453e-01 | -1.26489298e-01 -1.21075654e-02 -1.64423453e-01 46 7.39447012e-01 -8.53297958e-01 -2.48677427e+00 | 7.39447012e-01 -8.53297958e-01 -2.48677427e+00 47 1.10822790e+00 1.26966202e+00 -3.09268593e+00 | 1.10822790e+00 1.26966202e+00 -3.09268593e+00 48 5.56733318e-01 -1.14324723e-01 -3.04581189e-01 | 5.56733318e-01 -1.14324723e-01 -3.04581189e-01 49 4.09268584e+00 -2.21828666e+00 5.80193084e+00 | 4.09268584e+00 -2.21828666e+00 5.80193084e+00 50 3.48680697e+00 1.10608912e+00 1.94001957e+00 | 3.48680697e+00 1.10608912e+00 1.94001957e+00 51 -3.55944499e+00 -2.37235653e+00 -1.88667269e+00 | -3.55944499e+00 -2.37235653e+00 -1.88667269e+00 52 -9.06814298e-01 5.90303195e+00 -3.67273087e+00 | -9.06814298e-01 5.90303195e+00 -3.67273087e+00 53 -1.30795102e+00 -2.85658610e+00 -3.91358218e+00 | -1.30795102e+00 -2.85658610e+00 -3.91358218e+00 54 2.30437232e+00 4.40363468e-01 2.42478276e+00 | 2.30437232e+00 4.40363468e-01 2.42478276e+00 55 -1.46347395e+00 -1.30152106e+00 -2.82098944e+00 | -1.46347395e+00 -1.30152106e+00 -2.82098944e+00 56 -7.66856104e-01 -1.25210103e+00 1.22886439e+00 | -7.66856104e-01 -1.25210103e+00 1.22886439e+00 57 3.01375152e+00 -5.62639600e+00 7.27859576e+00 | 3.01375152e+00 -5.62639600e+00 7.27859576e+00 58 3.02727795e+00 1.27720703e+00 2.89151429e+00 | 3.02727795e+00 1.27720703e+00 2.89151429e+00 59 -3.36269259e+00 -2.39753401e+00 -2.49150237e+00 | -3.36269259e+00 -2.39753401e+00 -2.49150237e+00 60 -3.93668522e+00 4.78255993e+00 -5.10058161e+00 | -3.93668522e+00 4.78255993e+00 -5.10058161e+00 61 -4.92261449e-01 3.69819959e-03 -6.99151817e-01 | -4.92261449e-01 3.69819959e-03 -6.99151817e-01 62 -1.34768659e+00 4.40217337e-01 4.29276727e-01 | -1.34768659e+00 4.40217337e-01 4.29276727e-01 63 -6.69626602e-01 -1.39881549e+00 -6.45262803e-01 | -6.69626602e-01 -1.39881549e+00 -6.45262803e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Og (Configuration in file "config-Og.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [37, 4, 3, 2, 1, 46, 47, 9, 49, 7, 53, 48, 20, 18, 63, 24, 39, 42, 13, 56, 12, 45, 43, 41, 15, 58, 31, 55, 34, 51, 62, 26, 35, 57, 28, 32, 50, 0, 52, 16, 61, 23, 17, 22, 59, 21, 5, 6, 11, 8, 36, 29, 38, 10, 60, 27, 19, 33, 25, 44, 54, 40, 30, 14] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 5363.44710671235 V(r_1,...,r_N) = 5363.447106712356 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.73045487e-01 -3.73980248e-01 -3.68778458e-01 | -4.73045487e-01 -3.73980248e-01 -3.68778458e-01 1 -2.80983362e+00 2.62533155e-01 -5.23694505e-01 | -2.80983362e+00 2.62533155e-01 -5.23694505e-01 2 -4.21996278e+00 1.35728685e+00 -6.69302685e+00 | -4.21996278e+00 1.35728685e+00 -6.69302685e+00 3 -8.34998257e+00 -1.14205660e+01 1.43176729e+01 | -8.34998257e+00 -1.14205660e+01 1.43176729e+01 4 6.27749617e-01 -9.48593252e+00 8.50284504e-01 | 6.27749617e-01 -9.48593252e+00 8.50284504e-01 5 2.28458641e+02 -7.32091537e+02 -5.56384908e+02 | 2.28458641e+02 -7.32091537e+02 -5.56384908e+02 6 -6.06465295e+02 -2.11959483e+02 -1.14060099e+02 | -6.06465295e+02 -2.11959483e+02 -1.14060099e+02 7 5.88048502e+02 1.94805602e+02 1.19441329e+02 | 5.88048502e+02 1.94805602e+02 1.19441329e+02 8 -3.54780531e+02 -1.40846102e+03 -1.51359678e+03 | -3.54780531e+02 -1.40846102e+03 -1.51359678e+03 9 3.53287701e+02 1.40035894e+03 1.50296687e+03 | 3.53287701e+02 1.40035894e+03 1.50296687e+03 10 -9.36145208e+01 -7.69754626e+01 -4.97112364e+01 | -9.36145208e+01 -7.69754626e+01 -4.97112364e+01 11 9.55397051e+01 7.90855769e+01 4.79975316e+01 | 9.55397051e+01 7.90855769e+01 4.79975316e+01 12 -5.08661775e+03 -1.90730661e+03 -3.56286117e+03 | -5.08661775e+03 -1.90730661e+03 -3.56286117e+03 13 5.11419577e+03 1.87548735e+03 3.53217510e+03 | 5.11419577e+03 1.87548735e+03 3.53217510e+03 14 -4.49805838e+00 5.48659093e+00 6.16153426e+00 | -4.49805838e+00 5.48659093e+00 6.16153426e+00 15 -4.35989043e+01 -4.35488760e+01 3.14341055e+01 | -4.35989043e+01 -4.35488760e+01 3.14341055e+01 16 -2.27501591e-01 -1.27743211e-01 -1.59102913e-01 | -2.27501591e-01 -1.27743211e-01 -1.59102913e-01 17 -5.48374474e+00 -2.85107922e+01 1.35163289e+01 | -5.48374474e+00 -2.85107922e+01 1.35163289e+01 18 -1.72202027e+02 3.86863415e+01 -7.97846239e+01 | -1.72202027e+02 3.86863415e+01 -7.97846239e+01 19 1.72281291e+02 -1.10303330e+00 5.60467507e+01 | 1.72281291e+02 -1.10303330e+00 5.60467507e+01 20 -3.12904755e+02 -3.31618891e+02 -1.74809140e+02 | -3.12904755e+02 -3.31618891e+02 -1.74809140e+02 21 -5.07657522e+02 -7.37842051e+02 6.82186548e+02 | -5.07657522e+02 -7.37842051e+02 6.82186548e+02 22 -1.24567281e+00 -9.44668440e-01 -1.96963124e+00 | -1.24567281e+00 -9.44668440e-01 -1.96963124e+00 23 7.24897389e-01 1.43233138e+00 2.02640635e+00 | 7.24897389e-01 1.43233138e+00 2.02640635e+00 24 1.35230592e+01 1.18544047e+01 -1.44319359e+01 | 1.35230592e+01 1.18544047e+01 -1.44319359e+01 25 -4.42039353e+02 -2.78953644e+02 2.95226134e+02 | -4.42039353e+02 -2.78953644e+02 2.95226134e+02 26 4.41710280e+02 2.78800274e+02 -2.97146826e+02 | 4.41710280e+02 2.78800274e+02 -2.97146826e+02 27 9.18014925e-01 1.23544159e+00 5.25329809e-01 | 9.18014925e-01 1.23544159e+00 5.25329809e-01 28 4.02816135e+01 3.31014032e+01 -4.03714134e+01 | 4.02816135e+01 3.31014032e+01 -4.03714134e+01 29 1.73858629e+01 -1.80040781e+01 -3.16231738e+01 | 1.73858629e+01 -1.80040781e+01 -3.16231738e+01 30 8.45753608e+02 1.07689276e+03 -5.07233884e+02 | 8.45753608e+02 1.07689276e+03 -5.07233884e+02 31 -7.58681882e-01 1.11947286e+00 -8.48032987e-01 | -7.58681882e-01 1.11947286e+00 -8.48032987e-01 32 -8.00242196e+00 -5.40549556e+00 -5.81376980e+00 | -8.00242196e+00 -5.40549556e+00 -5.81376980e+00 33 -1.39364652e+01 -1.08962435e+01 1.46282414e+01 | -1.39364652e+01 -1.08962435e+01 1.46282414e+01 34 -1.10620221e+04 -1.31956986e+04 -2.14170955e+04 | -1.10620221e+04 -1.31956986e+04 -2.14170955e+04 35 1.08504897e+04 1.39458819e+04 2.19542574e+04 | 1.08504897e+04 1.39458819e+04 2.19542574e+04 36 -5.54617220e+00 -4.67157971e+00 -6.83132680e+00 | -5.54617220e+00 -4.67157971e+00 -6.83132680e+00 37 5.61116774e+00 4.64472649e+00 6.84979135e+00 | 5.61116774e+00 4.64472649e+00 6.84979135e+00 38 -1.10596532e+02 -1.05101701e+02 -7.25829825e+01 | -1.10596532e+02 -1.05101701e+02 -7.25829825e+01 39 1.10574664e+02 1.05124847e+02 7.26712642e+01 | 1.10574664e+02 1.05124847e+02 7.26712642e+01 40 9.12689425e+00 -1.50102803e+01 3.32480282e+00 | 9.12689425e+00 -1.50102803e+01 3.32480282e+00 41 -3.29386238e+00 3.58458827e-01 4.62477284e+00 | -3.29386238e+00 3.58458827e-01 4.62477284e+00 42 -1.81128496e+01 3.24757077e+01 3.07632015e+01 | -1.81128496e+01 3.24757077e+01 3.07632015e+01 43 1.07005392e+00 -5.75717625e-01 -1.09546341e-01 | 1.07005392e+00 -5.75717625e-01 -1.09546341e-01 44 -7.66257228e+00 -6.08416657e+00 -6.40334218e+00 | -7.66257228e+00 -6.08416657e+00 -6.40334218e+00 45 8.37295074e+00 5.47745313e+00 7.51632413e+00 | 8.37295074e+00 5.47745313e+00 7.51632413e+00 46 -5.74491657e+01 -6.79159271e+01 -8.52961205e+01 | -5.74491657e+01 -6.79159271e+01 -8.52961205e+01 47 5.93127110e+01 6.69727736e+01 8.64826412e+01 | 5.93127110e+01 6.69727736e+01 8.64826412e+01 48 -4.89032242e+00 -2.96003392e+00 -1.28931386e+00 | -4.89032242e+00 -2.96003392e+00 -1.28931386e+00 49 -3.21214226e+03 -3.26714731e+03 3.47108986e+03 | -3.21214226e+03 -3.26714731e+03 3.47108986e+03 50 3.20926136e+03 3.27560577e+03 -3.46767679e+03 | 3.20926136e+03 3.27560577e+03 -3.46767679e+03 51 -4.42855241e+00 5.57409673e+00 -1.97218499e+00 | -4.42855241e+00 5.57409673e+00 -1.97218499e+00 52 -1.78502668e+01 2.97447394e+00 -2.66220442e+01 | -1.78502668e+01 2.97447394e+00 -2.66220442e+01 53 1.55648302e+01 1.07023999e+01 4.07502824e+01 | 1.55648302e+01 1.07023999e+01 4.07502824e+01 54 -1.22167965e+02 -6.97601370e+01 -9.61395502e+01 | -1.22167965e+02 -6.97601370e+01 -9.61395502e+01 55 1.22212720e+02 6.97244515e+01 9.60847091e+01 | 1.22212720e+02 6.97244515e+01 9.60847091e+01 56 -6.19689939e+01 -1.31173770e+01 -4.64747386e+01 | -6.19689939e+01 -1.31173770e+01 -4.64747386e+01 57 2.62163193e+03 -2.27965192e+02 -1.73799189e+02 | 2.62163193e+03 -2.27965192e+02 -1.73799189e+02 58 -1.02773666e+01 2.34729276e+01 3.40116103e+01 | -1.02773666e+01 2.34729276e+01 3.40116103e+01 59 6.26071570e-01 3.90594048e-01 -1.83704314e-01 | 6.26071570e-01 3.90594048e-01 -1.83704314e-01 60 8.39386598e+01 -4.29886848e+01 5.84712056e+01 | 8.39386598e+01 -4.29886848e+01 5.84712056e+01 61 1.33525666e+00 6.69974321e-01 1.48308570e+00 | 1.33525666e+00 6.69974321e-01 1.48308570e+00 62 -2.64319101e+03 2.83585599e+02 1.71620672e+02 | -2.64319101e+03 2.83585599e+02 1.71620672e+02 63 -3.79675668e-01 4.24330779e-01 1.36580186e+00 | -3.79675668e-01 4.24330779e-01 1.36580186e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Os (Configuration in file "config-Os.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [4, 7, 31, 30, 0, 41, 61, 1, 22, 56, 24, 46, 38, 20, 27, 21, 59, 57, 29, 54, 13, 15, 8, 44, 10, 28, 51, 14, 25, 18, 3, 2, 45, 49, 35, 34, 62, 50, 12, 52, 47, 5, 63, 53, 23, 32, 11, 40, 60, 33, 37, 26, 39, 43, 19, 58, 9, 17, 55, 16, 48, 6, 36, 42] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 682154.5809302162 V(r_1,...,r_N) = 682154.5809302158 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.97086668e+01 -2.71438770e+00 -1.24863732e+01 | -1.97086668e+01 -2.71438770e+00 -1.24863732e+01 1 -1.29819564e+06 1.90410287e+06 -1.95336074e+06 | -1.29819564e+06 1.90410287e+06 -1.95336074e+06 2 5.38296637e+00 1.77264853e+01 3.12669863e+00 | 5.38296637e+00 1.77264853e+01 3.12669863e+00 3 6.94090195e+05 -9.44457992e+05 -4.23404226e+05 | 6.94090195e+05 -9.44457992e+05 -4.23404226e+05 4 1.29821232e+06 -1.90409244e+06 1.95340537e+06 | 1.29821232e+06 -1.90409244e+06 1.95340537e+06 5 -1.20163348e+03 2.40687751e+03 -8.81917779e+02 | -1.20163348e+03 2.40687751e+03 -8.81917779e+02 6 -1.05480468e+04 -8.24588292e+03 -1.57691182e+03 | -1.05480468e+04 -8.24588292e+03 -1.57691182e+03 7 1.03933655e+04 7.93507408e+03 1.16624046e+03 | 1.03933655e+04 7.93507408e+03 1.16624046e+03 8 -2.52712008e+03 -1.71724049e+03 -3.94045166e+02 | -2.52712008e+03 -1.71724049e+03 -3.94045166e+02 9 2.48295296e+03 1.64111176e+03 3.99510043e+02 | 2.48295296e+03 1.64111176e+03 3.99510043e+02 10 -8.20921711e+02 -4.08571765e+02 -1.71062569e+03 | -8.20921711e+02 -4.08571765e+02 -1.71062569e+03 11 1.87881117e+03 -1.49246084e+03 1.06985238e+03 | 1.87881117e+03 -1.49246084e+03 1.06985238e+03 12 -2.08241749e+01 -2.91772325e+01 -2.26114453e+01 | -2.08241749e+01 -2.91772325e+01 -2.26114453e+01 13 2.25326481e+04 -1.89197503e+04 -2.66959728e+04 | 2.25326481e+04 -1.89197503e+04 -2.66959728e+04 14 7.48472562e+02 3.54023259e+02 -9.56624517e+02 | 7.48472562e+02 3.54023259e+02 -9.56624517e+02 15 1.37483920e+02 -7.04376908e+01 -4.20485805e+02 | 1.37483920e+02 -7.04376908e+01 -4.20485805e+02 16 -8.29755574e+01 -3.58914474e+01 -2.11476725e+01 | -8.29755574e+01 -3.58914474e+01 -2.11476725e+01 17 -2.80309219e+04 -2.96266986e+04 9.87350315e+03 | -2.80309219e+04 -2.96266986e+04 9.87350315e+03 18 2.26451021e+04 2.31125323e+04 -1.41205840e+04 | 2.26451021e+04 2.31125323e+04 -1.41205840e+04 19 3.17312607e+03 9.00057559e+03 1.86911949e+03 | 3.17312607e+03 9.00057559e+03 1.86911949e+03 20 -6.92912495e+05 9.41727061e+05 4.25827125e+05 | -6.92912495e+05 9.41727061e+05 4.25827125e+05 21 3.13690790e+02 6.53035015e+02 6.78879453e+02 | 3.13690790e+02 6.53035015e+02 6.78879453e+02 22 1.32851757e+01 -7.43970454e+00 6.42880152e+00 | 1.32851757e+01 -7.43970454e+00 6.42880152e+00 23 -9.57737727e+02 1.47255853e+03 -1.88834412e+03 | -9.57737727e+02 1.47255853e+03 -1.88834412e+03 24 -5.03788167e+02 -8.13352126e+02 -1.68103907e+03 | -5.03788167e+02 -8.13352126e+02 -1.68103907e+03 25 9.83219533e+02 3.90055354e+02 3.75097203e+02 | 9.83219533e+02 3.90055354e+02 3.75097203e+02 26 3.09594574e+02 3.25830269e+02 -1.44623573e+02 | 3.09594574e+02 3.25830269e+02 -1.44623573e+02 27 1.64827496e+02 2.82229523e+02 -2.14170112e+02 | 1.64827496e+02 2.82229523e+02 -2.14170112e+02 28 -1.35396155e+03 -2.77674082e+03 -4.06636479e+03 | -1.35396155e+03 -2.77674082e+03 -4.06636479e+03 29 3.91870283e+02 4.29166313e+03 4.19296830e+03 | 3.91870283e+02 4.29166313e+03 4.19296830e+03 30 -1.48471211e+02 2.82716526e+02 1.34378872e+02 | -1.48471211e+02 2.82716526e+02 1.34378872e+02 31 -2.99252617e+01 1.25804956e+02 3.38368414e+01 | -2.99252617e+01 1.25804956e+02 3.38368414e+01 32 -5.86837767e+01 -3.01043060e+01 -4.32219801e+01 | -5.86837767e+01 -3.01043060e+01 -4.32219801e+01 33 -1.71672656e+03 1.40308247e+04 -1.42920144e+04 | -1.71672656e+03 1.40308247e+04 -1.42920144e+04 34 -7.39472184e+02 -2.40198069e+01 -3.89804895e+01 | -7.39472184e+02 -2.40198069e+01 -3.89804895e+01 35 2.33590568e+02 2.04074354e+02 2.81847999e+02 | 2.33590568e+02 2.04074354e+02 2.81847999e+02 36 1.77108760e+03 -1.40842090e+04 1.44208154e+04 | 1.77108760e+03 -1.40842090e+04 1.44208154e+04 37 -8.67295575e+02 -2.69535145e+02 5.19708638e+02 | -8.67295575e+02 -2.69535145e+02 5.19708638e+02 38 -5.94723229e+04 -4.60777541e+04 -1.73837862e+04 | -5.94723229e+04 -4.60777541e+04 -1.73837862e+04 39 5.94196167e+04 4.60055067e+04 1.74218753e+04 | 5.94196167e+04 4.60055067e+04 1.74218753e+04 40 -5.00818789e+04 -3.23696920e+04 -6.54082019e+04 | -5.00818789e+04 -3.23696920e+04 -6.54082019e+04 41 4.64538025e+04 2.85474900e+04 6.49454446e+04 | 4.64538025e+04 2.85474900e+04 6.49454446e+04 42 -5.77529716e+05 -5.85995168e+05 -1.12242387e+06 | -5.77529716e+05 -5.85995168e+05 -1.12242387e+06 43 5.56662438e+05 6.02950674e+05 1.14848524e+06 | 5.56662438e+05 6.02950674e+05 1.14848524e+06 44 4.43757714e+03 -3.72117922e+02 1.26864434e+03 | 4.43757714e+03 -3.72117922e+02 1.26864434e+03 45 4.95069479e+02 1.36093229e+02 7.25494912e+02 | 4.95069479e+02 1.36093229e+02 7.25494912e+02 46 8.66676063e+02 9.01760229e+02 -1.82773720e+02 | 8.66676063e+02 9.01760229e+02 -1.82773720e+02 47 -5.05159756e+00 1.55320058e+01 1.04903578e+02 | -5.05159756e+00 1.55320058e+01 1.04903578e+02 48 -2.34530927e+02 3.01388217e+02 5.17094824e+02 | -2.34530927e+02 3.01388217e+02 5.17094824e+02 49 -3.51430468e+05 -4.23057931e+05 -1.37758779e+05 | -3.51430468e+05 -4.23057931e+05 -1.37758779e+05 50 3.44618860e+05 4.04863337e+05 1.31999871e+05 | 3.44618860e+05 4.04863337e+05 1.31999871e+05 51 7.49009408e+03 1.71459945e+04 6.92698252e+03 | 7.49009408e+03 1.71459945e+04 6.92698252e+03 52 1.57339060e+02 -4.68197769e+02 5.18631880e+02 | 1.57339060e+02 -4.68197769e+02 5.18631880e+02 53 -6.28787588e+02 -3.26499973e+02 1.42721591e+03 | -6.28787588e+02 -3.26499973e+02 1.42721591e+03 54 -1.44416220e+04 -7.92251116e+03 -3.90087826e+03 | -1.44416220e+04 -7.92251116e+03 -3.90087826e+03 55 1.44591123e+04 7.90937151e+03 3.87913310e+03 | 1.44591123e+04 7.90937151e+03 3.87913310e+03 56 -5.93981077e+03 -4.06199446e+02 -1.00351737e+04 | -5.93981077e+03 -4.06199446e+02 -1.00351737e+04 57 -1.15169826e+05 7.92916830e+04 -3.75730631e+04 | -1.15169826e+05 7.92916830e+04 -3.75730631e+04 58 -2.60623992e+02 -2.79229443e+02 -9.31279318e+02 | -2.60623992e+02 -2.79229443e+02 -9.31279318e+02 59 3.58261435e+02 5.13806538e+02 1.40309126e+03 | 3.58261435e+02 5.13806538e+02 1.40309126e+03 60 1.19315173e+05 -7.70159372e+04 4.89247415e+04 | 1.19315173e+05 -7.70159372e+04 4.89247415e+04 61 -9.75247425e+00 -1.03472399e+00 -1.01572784e+01 | -9.75247425e+00 -1.03472399e+00 -1.01572784e+01 62 7.56194349e+02 4.48250225e+02 -1.28014048e+03 | 7.56194349e+02 4.48250225e+02 -1.28014048e+03 63 -3.04951762e+01 9.40056175e+00 2.90738575e+01 | -3.04951762e+01 9.40056175e+00 2.90738575e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = P (Configuration in file "config-P.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [35, 11, 22, 55, 60, 51, 62, 40, 58, 15, 25, 1, 38, 30, 19, 9, 29, 28, 63, 14, 21, 20, 2, 31, 43, 10, 59, 50, 17, 16, 13, 23, 36, 45, 49, 0, 32, 61, 12, 57, 7, 46, 54, 24, 53, 33, 41, 48, 47, 34, 27, 5, 56, 44, 42, 3, 52, 39, 8, 26, 4, 37, 6, 18] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 32471.51333574291 V(r_1,...,r_N) = 32471.513335742926 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.65437946e+00 2.11690974e+00 3.44423760e+00 | 2.65437946e+00 2.11690974e+00 3.44423760e+00 1 4.43240193e+03 -2.44853311e+03 -9.59664547e+01 | 4.43240193e+03 -2.44853311e+03 -9.59664547e+01 2 8.09646939e+00 7.77972310e-01 1.03020243e+01 | 8.09646939e+00 7.77972310e-01 1.03020243e+01 3 -1.25280864e+05 1.01972586e+05 -1.25978565e+05 | -1.25280864e+05 1.01972586e+05 -1.25978565e+05 4 6.75503270e+01 -2.79511122e+02 2.09737107e+01 | 6.75503270e+01 -2.79511122e+02 2.09737107e+01 5 -3.53509154e+02 -5.05622527e+02 2.02430915e+02 | -3.53509154e+02 -5.05622527e+02 2.02430915e+02 6 -4.48860736e+03 2.73926960e+03 8.28040827e+01 | -4.48860736e+03 2.73926960e+03 8.28040827e+01 7 4.67262307e+00 -1.73843317e-02 5.46777277e-01 | 4.67262307e+00 -1.73843317e-02 5.46777277e-01 8 -7.23256424e+03 -7.41068747e+03 -5.94045725e+03 | -7.23256424e+03 -7.41068747e+03 -5.94045725e+03 9 7.22944973e+03 7.42979972e+03 5.95511224e+03 | 7.22944973e+03 7.42979972e+03 5.95511224e+03 10 -1.32624803e+03 -9.63589135e+02 -5.59377044e+02 | -1.32624803e+03 -9.63589135e+02 -5.59377044e+02 11 1.31329361e+03 9.63928558e+02 5.73723008e+02 | 1.31329361e+03 9.63928558e+02 5.73723008e+02 12 -5.86231668e+03 -9.10557158e+03 -4.76967939e+03 | -5.86231668e+03 -9.10557158e+03 -4.76967939e+03 13 5.85953193e+03 9.11274518e+03 4.76680456e+03 | 5.85953193e+03 9.11274518e+03 4.76680456e+03 14 1.24226626e+05 -1.01545127e+05 1.25455689e+05 | 1.24226626e+05 -1.01545127e+05 1.25455689e+05 15 1.39473134e+03 5.69839125e+01 3.21428141e+02 | 1.39473134e+03 5.69839125e+01 3.21428141e+02 16 -5.84498267e+00 -2.32755522e+01 -1.18179079e+01 | -5.84498267e+00 -2.32755522e+01 -1.18179079e+01 17 2.52000421e+01 1.44240525e+01 -3.19664218e+00 | 2.52000421e+01 1.44240525e+01 -3.19664218e+00 18 -5.80261978e+02 -4.17949112e+02 -4.33450910e+02 | -5.80261978e+02 -4.17949112e+02 -4.33450910e+02 19 5.81502383e+02 4.06994407e+02 4.43727196e+02 | 5.81502383e+02 4.06994407e+02 4.43727196e+02 20 -5.46129023e+00 -9.78471115e+00 -7.57400969e+00 | -5.46129023e+00 -9.78471115e+00 -7.57400969e+00 21 2.55699377e+04 -2.48593100e+04 -1.04721866e+04 | 2.55699377e+04 -2.48593100e+04 -1.04721866e+04 22 -2.54407339e+00 8.89177368e+00 2.61700017e+01 | -2.54407339e+00 8.89177368e+00 2.61700017e+01 23 3.54623701e+00 -1.20658520e+01 -1.19487139e+00 | 3.54623701e+00 -1.20658520e+01 -1.19487139e+00 24 -7.36605615e-01 -5.56654893e+00 6.75812473e+00 | -7.36605615e-01 -5.56654893e+00 6.75812473e+00 25 9.92369409e+00 -3.02584622e+01 -3.03458033e+01 | 9.92369409e+00 -3.02584622e+01 -3.03458033e+01 26 -3.48850206e+03 -1.81833240e+03 -2.02647519e+03 | -3.48850206e+03 -1.81833240e+03 -2.02647519e+03 27 3.48491283e+03 1.81480071e+03 2.03059943e+03 | 3.48491283e+03 1.81480071e+03 2.03059943e+03 28 5.01859155e+00 1.81478352e+01 -1.63473199e+01 | 5.01859155e+00 1.81478352e+01 -1.63473199e+01 29 1.25728283e+02 -2.19090458e+02 -2.98074247e+02 | 1.25728283e+02 -2.19090458e+02 -2.98074247e+02 30 -2.61950505e+03 -2.69698062e+03 -3.23889942e+03 | -2.61950505e+03 -2.69698062e+03 -3.23889942e+03 31 2.60476656e+03 2.71097834e+03 3.28362763e+03 | 2.60476656e+03 2.71097834e+03 3.28362763e+03 32 5.73829917e+00 4.91489127e+00 3.27055568e+00 | 5.73829917e+00 4.91489127e+00 3.27055568e+00 33 -4.17638128e+03 6.73707575e+03 -8.21664271e+03 | -4.17638128e+03 6.73707575e+03 -8.21664271e+03 34 2.90046702e+00 2.70464254e+00 -2.33583962e+00 | 2.90046702e+00 2.70464254e+00 -2.33583962e+00 35 5.31923357e+00 -5.67357460e+00 -1.49653721e+01 | 5.31923357e+00 -5.67357460e+00 -1.49653721e+01 36 4.18652324e+03 -6.73854274e+03 8.20273838e+03 | 4.18652324e+03 -6.73854274e+03 8.20273838e+03 37 6.66373856e-01 1.82553137e+00 -8.10178468e+00 | 6.66373856e-01 1.82553137e+00 -8.10178468e+00 38 -5.13967743e+00 1.24627178e+01 4.50942246e+00 | -5.13967743e+00 1.24627178e+01 4.50942246e+00 39 -1.16841357e+04 -7.38076601e+03 8.05014805e+03 | -1.16841357e+04 -7.38076601e+03 8.05014805e+03 40 -1.35152437e+02 -1.48119144e+02 -1.19125306e+02 | -1.35152437e+02 -1.48119144e+02 -1.19125306e+02 41 -3.20970565e+02 -8.85552633e+01 -1.84923483e+03 | -3.20970565e+02 -8.85552633e+01 -1.84923483e+03 42 5.14513030e+01 9.98780419e+01 -1.18225727e+02 | 5.14513030e+01 9.98780419e+01 -1.18225727e+02 43 -9.45225556e+00 -3.06256773e+00 -1.39640816e+00 | -9.45225556e+00 -3.06256773e+00 -1.39640816e+00 44 -6.55568695e+02 4.06903255e+02 1.60424419e+03 | -6.55568695e+02 4.06903255e+02 1.60424419e+03 45 1.04610373e+03 -2.47613397e+02 4.79357479e+02 | 1.04610373e+03 -2.47613397e+02 4.79357479e+02 46 1.47864730e+00 3.15461064e+00 -5.63418762e-02 | 1.47864730e+00 3.15461064e+00 -5.63418762e-02 47 -4.52685451e+00 -3.65916390e+00 -4.54879776e+00 | -4.52685451e+00 -3.65916390e+00 -4.54879776e+00 48 -7.27999508e+02 -1.71272765e+03 -1.45344132e+03 | -7.27999508e+02 -1.71272765e+03 -1.45344132e+03 49 -6.44718797e+02 -2.81911474e+03 -1.67688517e+04 | -6.44718797e+02 -2.81911474e+03 -1.67688517e+04 50 -2.55626508e+04 2.48586666e+04 1.04842087e+04 | -2.55626508e+04 2.48586666e+04 1.04842087e+04 51 1.14870855e+01 -8.23561825e+00 -2.25019025e+00 | 1.14870855e+01 -8.23561825e+00 -2.25019025e+00 52 1.16785108e+04 7.39204072e+03 -8.04530853e+03 | 1.16785108e+04 7.39204072e+03 -8.04530853e+03 53 -1.21933179e+00 -4.51598035e+00 -8.73682574e+00 | -1.21933179e+00 -4.51598035e+00 -8.73682574e+00 54 1.39435721e+03 4.52865565e+03 1.82183296e+04 | 1.39435721e+03 4.52865565e+03 1.82183296e+04 55 1.33485210e+00 -5.32448969e+00 -4.03053278e+00 | 1.33485210e+00 -5.32448969e+00 -4.03053278e+00 56 -4.73827031e+03 -8.74322729e+03 -3.30282028e+03 | -4.73827031e+03 -8.74322729e+03 -3.30282028e+03 57 4.73452884e+03 8.75016602e+03 3.30174057e+03 | 4.73452884e+03 8.75016602e+03 3.30174057e+03 58 -1.43379020e+02 2.17787695e+02 2.94349692e+02 | -1.43379020e+02 2.17787695e+02 2.94349692e+02 59 -2.10077390e+00 -2.90574523e+00 -5.60736218e-01 | -2.10077390e+00 -2.90574523e+00 -5.60736218e-01 60 -2.12177732e+00 5.82588643e+00 -8.44885288e+00 | -2.12177732e+00 5.82588643e+00 -8.44885288e+00 61 -6.14402984e+00 -2.24545334e+00 -4.88878301e+00 | -6.14402984e+00 -2.24545334e+00 -4.88878301e+00 62 -2.28601870e+00 -2.19088112e+01 -1.50039748e+01 | -2.28601870e+00 -2.19088112e+01 -1.50039748e+01 63 -7.61738417e-01 1.29646224e+01 5.54509443e+00 | -7.61738417e-01 1.29646224e+01 5.54509443e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pa (Configuration in file "config-Pa.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [31, 3, 51, 1, 15, 47, 13, 12, 56, 33, 14, 53, 7, 6, 10, 4, 41, 29, 63, 38, 30, 59, 40, 58, 46, 39, 48, 52, 61, 17, 20, 0, 55, 9, 45, 60, 49, 50, 19, 25, 22, 16, 44, 57, 42, 34, 24, 5, 26, 36, 37, 2, 27, 11, 62, 32, 8, 43, 23, 21, 35, 28, 54, 18] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 38482229.994985335 V(r_1,...,r_N) = 38482229.994985424 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.12127882e+02 -3.87698505e+01 -1.02000956e+02 | -1.12127882e+02 -3.87698505e+01 -1.02000956e+02 1 -5.64198743e+04 4.69574349e+03 6.30624803e+04 | -5.64198743e+04 4.69574349e+03 6.30624803e+04 2 4.18572841e+04 9.36807410e+02 -8.96683762e+04 | 4.18572841e+04 9.36807410e+02 -8.96683762e+04 3 -1.05593161e+06 8.86293691e+05 -1.68850234e+06 | -1.05593161e+06 8.86293691e+05 -1.68850234e+06 4 -5.90327056e+01 -1.92591493e+04 9.01591590e+03 | -5.90327056e+01 -1.92591493e+04 9.01591590e+03 5 -1.20010530e+04 -2.00418855e+03 -2.57829697e+04 | -1.20010530e+04 -2.00418855e+03 -2.57829697e+04 6 -1.00528286e+04 -3.10117809e+04 -2.60282023e+04 | -1.00528286e+04 -3.10117809e+04 -2.60282023e+04 7 7.66166042e+03 3.08356084e+03 3.27216554e+03 | 7.66166042e+03 3.08356084e+03 3.27216554e+03 8 -3.76143338e+05 -3.54544979e+05 -8.43935795e+05 | -3.76143338e+05 -3.54544979e+05 -8.43935795e+05 9 3.68680106e+05 3.49073224e+05 8.44522331e+05 | 3.68680106e+05 3.49073224e+05 8.44522331e+05 10 4.28104064e+03 7.08014667e+03 -5.61027489e+03 | 4.28104064e+03 7.08014667e+03 -5.61027489e+03 11 3.90686491e+02 1.12920894e+02 -3.00841247e+02 | 3.90686491e+02 1.12920894e+02 -3.00841247e+02 12 -3.11382984e+03 -1.39606423e+04 -4.24593512e+01 | -3.11382984e+03 -1.39606423e+04 -4.24593512e+01 13 1.33595557e+04 6.45005397e+03 2.77087327e+02 | 1.33595557e+04 6.45005397e+03 2.77087327e+02 14 1.04561655e+06 -8.67032113e+05 1.69601655e+06 | 1.04561655e+06 -8.67032113e+05 1.69601655e+06 15 1.92700415e+04 -1.99092096e+04 -5.14891105e+03 | 1.92700415e+04 -1.99092096e+04 -5.14891105e+03 16 -2.45148666e+02 -8.27554424e+01 -2.24258044e+02 | -2.45148666e+02 -8.27554424e+01 -2.24258044e+02 17 -7.01611448e+07 5.37784630e+07 -3.79161133e+07 | -7.01611448e+07 5.37784630e+07 -3.79161133e+07 18 -7.53857761e+06 -2.44404268e+07 -4.29856248e+06 | -7.53857761e+06 -2.44404268e+07 -4.29856248e+06 19 7.53752874e+06 2.44445749e+07 4.29668433e+06 | 7.53752874e+06 2.44445749e+07 4.29668433e+06 20 7.01567504e+07 -5.37809011e+07 3.79182760e+07 | 7.01567504e+07 -5.37809011e+07 3.79182760e+07 21 -5.09818035e+07 -5.51760612e+07 3.54593326e+07 | -5.09818035e+07 -5.51760612e+07 3.54593326e+07 22 -2.07973514e+04 -9.45382043e+03 -1.29277368e+04 | -2.07973514e+04 -9.45382043e+03 -1.29277368e+04 23 1.70932309e+04 1.32166868e+04 1.00375242e+04 | 1.70932309e+04 1.32166868e+04 1.00375242e+04 24 -5.46507448e+03 -5.02154930e+03 -8.13378801e+03 | -5.46507448e+03 -5.02154930e+03 -8.13378801e+03 25 9.88775104e+03 4.99241361e+03 3.87806793e+03 | 9.88775104e+03 4.99241361e+03 3.87806793e+03 26 -2.14921393e+02 -9.48025883e+02 -1.20372968e+03 | -2.14921393e+02 -9.48025883e+02 -1.20372968e+03 27 4.41426677e+02 1.06405485e+03 1.00358576e+03 | 4.41426677e+02 1.06405485e+03 1.00358576e+03 28 -2.23805220e+03 2.44350544e+04 4.66043472e+03 | -2.23805220e+03 2.44350544e+04 4.66043472e+03 29 5.05439951e+04 -7.61818038e+04 -5.09357229e+04 | 5.05439951e+04 -7.61818038e+04 -5.09357229e+04 30 5.09841924e+07 5.51679552e+07 -3.54753915e+07 | 5.09841924e+07 5.51679552e+07 -3.54753915e+07 31 4.62821398e+03 3.22538533e+03 1.64460265e+03 | 4.62821398e+03 3.22538533e+03 1.64460265e+03 32 -7.41461703e+04 -6.16625332e+04 -5.41917103e+04 | -7.41461703e+04 -6.16625332e+04 -5.41917103e+04 33 1.85266436e+05 -6.49662072e+03 -7.64590386e+04 | 1.85266436e+05 -6.49662072e+03 -7.64590386e+04 34 -1.46525732e+05 -2.15109148e+05 -1.13535499e+05 | -1.46525732e+05 -2.15109148e+05 -1.13535499e+05 35 9.72562491e+04 2.79487294e+05 -3.84179531e+04 | 9.72562491e+04 2.79487294e+05 -3.84179531e+04 36 6.44131190e+03 -1.31254400e+04 1.49587244e+04 | 6.44131190e+03 -1.31254400e+04 1.49587244e+04 37 -2.16419739e+04 -1.75663032e+05 1.59884768e+05 | -2.16419739e+04 -1.75663032e+05 1.59884768e+05 38 -1.23552268e+05 4.98225748e+04 9.77412094e+04 | -1.23552268e+05 4.98225748e+04 9.77412094e+04 39 2.92979704e+03 2.92114306e+04 1.98290807e+04 | 2.92979704e+03 2.92114306e+04 1.98290807e+04 40 -5.73546740e+04 -8.30119358e+04 -5.95647654e+03 | -5.73546740e+04 -8.30119358e+04 -5.95647654e+03 41 -2.55605568e+05 -2.01380469e+05 2.78034853e+05 | -2.55605568e+05 -2.01380469e+05 2.78034853e+05 42 3.22007586e+05 2.73626450e+05 -2.36440995e+05 | 3.22007586e+05 2.73626450e+05 -2.36440995e+05 43 5.79968616e+03 -6.55556786e+02 -2.03675914e+03 | 5.79968616e+03 -6.55556786e+02 -2.03675914e+03 44 -2.85614581e+02 -2.98206073e+03 2.61286474e+02 | -2.85614581e+02 -2.98206073e+03 2.61286474e+02 45 1.29197678e+03 1.34411230e+03 1.34062376e+03 | 1.29197678e+03 1.34411230e+03 1.34062376e+03 46 7.11397720e+04 1.00188330e+05 4.45275917e+03 | 7.11397720e+04 1.00188330e+05 4.45275917e+03 47 1.99612248e+06 -2.24060584e+05 5.43499882e+06 | 1.99612248e+06 -2.24060584e+05 5.43499882e+06 48 -2.90239484e+03 3.14790402e+04 1.96902090e+04 | -2.90239484e+03 3.14790402e+04 1.96902090e+04 49 -1.80756069e+08 1.04655869e+08 6.97130923e+06 | -1.80756069e+08 1.04655869e+08 6.97130923e+06 50 -6.90475089e+06 -1.52943486e+06 -2.05669175e+06 | -6.90475089e+06 -1.52943486e+06 -2.05669175e+06 51 6.89940993e+06 1.53481440e+06 2.07254832e+06 | 6.89940993e+06 1.53481440e+06 2.07254832e+06 52 1.80756507e+08 -1.04655781e+08 -6.97168815e+06 | 1.80756507e+08 -1.04655781e+08 -6.97168815e+06 53 -1.30021776e+03 -2.48069775e+03 1.12902030e+03 | -1.30021776e+03 -2.48069775e+03 1.12902030e+03 54 -2.97974494e+05 -9.04960069e+04 -1.54599926e+05 | -2.97974494e+05 -9.04960069e+04 -1.54599926e+05 55 2.97783046e+05 9.09513523e+04 1.54837575e+05 | 2.97783046e+05 9.09513523e+04 1.54837575e+05 56 3.07969954e+03 9.65772229e+03 -7.66706848e+03 | 3.07969954e+03 9.65772229e+03 -7.66706848e+03 57 -6.73648398e+03 -2.81199540e+03 4.41643497e+03 | -6.73648398e+03 -2.81199540e+03 4.41643497e+03 58 -3.80597156e+04 8.40959421e+04 4.17664413e+04 | -3.80597156e+04 8.40959421e+04 4.17664413e+04 59 2.24274283e+03 2.30672018e+03 3.62199903e+03 | 2.24274283e+03 2.30672018e+03 3.62199903e+03 60 -2.00083831e+06 2.20862641e+05 -5.42990767e+06 | -2.00083831e+06 2.20862641e+05 -5.42990767e+06 61 2.87746846e+02 1.98902522e+02 4.21868529e+02 | 2.87746846e+02 1.98902522e+02 4.21868529e+02 62 -1.04401638e+05 -9.61386700e+04 -4.00271184e+05 | -1.04401638e+05 -9.61386700e+04 -4.00271184e+05 63 1.06716511e+05 9.85595127e+04 4.03551916e+05 | 1.06716511e+05 9.85595127e+04 4.03551916e+05 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pb (Configuration in file "config-Pb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [5, 43, 51, 23, 60, 0, 38, 36, 34, 24, 14, 37, 47, 42, 10, 28, 19, 44, 63, 16, 27, 54, 49, 3, 9, 59, 45, 20, 15, 41, 48, 58, 33, 32, 8, 50, 7, 11, 6, 57, 62, 29, 13, 1, 17, 26, 55, 12, 30, 22, 35, 2, 61, 56, 21, 46, 53, 39, 31, 25, 4, 52, 40, 18] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 117325.98815464973 V(r_1,...,r_N) = 117325.98815464966 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.25330573e+01 -2.00956207e+01 -1.01061185e+01 | -2.25330573e+01 -2.00956207e+01 -1.01061185e+01 1 -7.41759955e+03 -4.51746555e+03 8.03950957e+03 | -7.41759955e+03 -4.51746555e+03 8.03950957e+03 2 7.51037731e+03 4.48271830e+03 -8.15649959e+03 | 7.51037731e+03 4.48271830e+03 -8.15649959e+03 3 -3.90260717e+02 -6.80425727e+01 2.17023936e+02 | -3.90260717e+02 -6.80425727e+01 2.17023936e+02 4 -2.25104297e+03 -1.46891722e+03 -1.91536315e+03 | -2.25104297e+03 -1.46891722e+03 -1.91536315e+03 5 2.19377956e+03 1.42975625e+03 1.47355301e+03 | 2.19377956e+03 1.42975625e+03 1.47355301e+03 6 -9.31372008e+02 -4.50013446e+02 -9.07097609e+02 | -9.31372008e+02 -4.50013446e+02 -9.07097609e+02 7 9.84765055e+02 -9.33400169e+02 1.12401285e+01 | 9.84765055e+02 -9.33400169e+02 1.12401285e+01 8 -1.56392746e+01 -2.67573536e+01 -2.15269110e+01 | -1.56392746e+01 -2.67573536e+01 -2.15269110e+01 9 -6.52798153e+04 -3.95083405e+04 5.64219723e+04 | -6.52798153e+04 -3.95083405e+04 5.64219723e+04 10 6.52001613e+04 3.92172046e+04 -5.66270726e+04 | 6.52001613e+04 3.92172046e+04 -5.66270726e+04 11 4.11159867e+02 1.14217756e+02 -7.92037367e+01 | 4.11159867e+02 1.14217756e+02 -7.92037367e+01 12 -5.21630258e+00 -7.73086845e+00 -4.19000829e+00 | -5.21630258e+00 -7.73086845e+00 -4.19000829e+00 13 1.14102477e+01 3.32337748e+00 -9.75028069e+00 | 1.14102477e+01 3.32337748e+00 -9.75028069e+00 14 -1.86463735e+02 -2.03703263e+02 1.15991501e+02 | -1.86463735e+02 -2.03703263e+02 1.15991501e+02 15 -1.10653635e+03 7.10385894e+02 -1.51709465e+03 | -1.10653635e+03 7.10385894e+02 -1.51709465e+03 16 1.17852577e+00 -1.49623311e+00 1.69415862e+00 | 1.17852577e+00 -1.49623311e+00 1.69415862e+00 17 4.33314064e+00 -2.08773663e+02 -1.38238543e+02 | 4.33314064e+00 -2.08773663e+02 -1.38238543e+02 18 -1.41853923e+04 -2.60859714e+04 -8.96555999e+04 | -1.41853923e+04 -2.60859714e+04 -8.96555999e+04 19 1.43009121e+04 2.61942703e+04 8.95934879e+04 | 1.43009121e+04 2.61942703e+04 8.95934879e+04 20 5.82577984e+02 9.99167195e+02 -9.00373685e+02 | 5.82577984e+02 9.99167195e+02 -9.00373685e+02 21 -6.96788606e+04 -1.08571886e+05 3.74054527e+04 | -6.96788606e+04 -1.08571886e+05 3.74054527e+04 22 -3.25324085e+05 -7.28826330e+04 -1.79500202e+05 | -3.25324085e+05 -7.28826330e+04 -1.79500202e+05 23 3.25196964e+05 7.29926914e+04 1.79689132e+05 | 3.25196964e+05 7.29926914e+04 1.79689132e+05 24 2.64095493e+02 1.95146215e+02 -4.96047076e+02 | 2.64095493e+02 1.95146215e+02 -4.96047076e+02 25 -6.58462592e+03 -7.17084438e+03 6.38756350e+03 | -6.58462592e+03 -7.17084438e+03 6.38756350e+03 26 6.61387756e+03 7.20189685e+03 -6.36093590e+03 | 6.61387756e+03 7.20189685e+03 -6.36093590e+03 27 4.05954122e+00 3.19059356e+00 3.92769212e+00 | 4.05954122e+00 3.19059356e+00 3.92769212e+00 28 -6.25032022e+01 1.01807356e+02 1.19880918e+01 | -6.25032022e+01 1.01807356e+02 1.19880918e+01 29 1.43945531e+01 5.06678774e+00 3.33791754e+00 | 1.43945531e+01 5.06678774e+00 3.33791754e+00 30 6.96763259e+04 1.08563695e+05 -3.74040757e+04 | 6.96763259e+04 1.08563695e+05 -3.74040757e+04 31 2.28135395e-01 1.15411561e+01 -8.93174197e+00 | 2.28135395e-01 1.15411561e+01 -8.93174197e+00 32 -7.90368583e+02 -6.34090204e+02 -6.53198124e+02 | -7.90368583e+02 -6.34090204e+02 -6.53198124e+02 33 -9.73681380e+03 8.70653665e+03 -9.89302655e+03 | -9.73681380e+03 8.70653665e+03 -9.89302655e+03 34 -6.96840268e+02 -6.60652431e+02 -2.61875994e+02 | -6.96840268e+02 -6.60652431e+02 -2.61875994e+02 35 1.06962315e+03 5.00236478e+02 3.78094711e+02 | 1.06962315e+03 5.00236478e+02 3.78094711e+02 36 1.05219468e+04 -8.08398868e+03 1.05344236e+04 | 1.05219468e+04 -8.08398868e+03 1.05344236e+04 37 -4.80618456e+03 -6.60768008e+03 2.99462446e+03 | -4.80618456e+03 -6.60768008e+03 2.99462446e+03 38 -1.05326048e+03 -7.15682151e+02 -8.64306916e+02 | -1.05326048e+03 -7.15682151e+02 -8.64306916e+02 39 9.34034540e+02 6.22454479e+02 1.08087335e+03 | 9.34034540e+02 6.22454479e+02 1.08087335e+03 40 2.26586790e+02 -2.60195755e+02 3.30874979e+02 | 2.26586790e+02 -2.60195755e+02 3.30874979e+02 41 -2.88280277e+04 2.34572258e+03 -5.06633547e+04 | -2.88280277e+04 2.34572258e+03 -5.06633547e+04 42 8.49447321e+02 -1.11614309e+03 1.28839112e+03 | 8.49447321e+02 -1.11614309e+03 1.28839112e+03 43 6.44656569e+02 1.75975592e+02 3.44380350e+02 | 6.44656569e+02 1.75975592e+02 3.44380350e+02 44 2.78178007e+04 -2.98960990e+03 5.03113873e+04 | 2.78178007e+04 -2.98960990e+03 5.03113873e+04 45 1.01128768e+03 6.52000337e+02 3.52314036e+02 | 1.01128768e+03 6.52000337e+02 3.52314036e+02 46 4.78524021e+03 6.55095701e+03 -2.99169366e+03 | 4.78524021e+03 6.55095701e+03 -2.99169366e+03 47 -1.14324537e+02 -1.43550732e+01 1.50258289e+02 | -1.14324537e+02 -1.43550732e+01 1.50258289e+02 48 -1.67296675e+03 -9.52605263e+01 1.23904012e+03 | -1.67296675e+03 -9.52605263e+01 1.23904012e+03 49 2.63148437e+02 6.98757370e+02 3.83716304e+02 | 2.63148437e+02 6.98757370e+02 3.83716304e+02 50 6.21504657e+01 2.18557279e+01 -2.40012342e+02 | 6.21504657e+01 2.18557279e+01 -2.40012342e+02 51 -1.66528685e+05 1.22231043e+05 -1.08980863e+05 | -1.66528685e+05 1.22231043e+05 -1.08980863e+05 52 -1.36004058e+02 2.07298373e+02 1.24850683e+02 | -1.36004058e+02 2.07298373e+02 1.24850683e+02 53 -1.32064945e+03 -1.42868994e+03 2.02885043e+03 | -1.32064945e+03 -1.42868994e+03 2.02885043e+03 54 -3.22239316e+03 -1.84896214e+03 -2.36124074e+03 | -3.22239316e+03 -1.84896214e+03 -2.36124074e+03 55 3.22554814e+03 1.84681863e+03 2.35901650e+03 | 3.22554814e+03 1.84681863e+03 2.35901650e+03 56 -8.50033612e+02 -1.91379584e+02 -5.55671444e+02 | -8.50033612e+02 -1.91379584e+02 -5.55671444e+02 57 6.28206676e+02 5.34862211e+02 7.72182886e+02 | 6.28206676e+02 5.34862211e+02 7.72182886e+02 58 4.12576301e+03 -5.28358077e+03 -2.25673632e+04 | 4.12576301e+03 -5.28358077e+03 -2.25673632e+04 59 -4.03724202e+03 5.28421520e+03 2.25375022e+04 | -4.03724202e+03 5.28421520e+03 2.25375022e+04 60 -1.78498879e+02 -3.32908978e+02 -4.13708234e+02 | -1.78498879e+02 -3.32908978e+02 -4.13708234e+02 61 3.44736579e+02 3.92223250e+02 3.30740360e+02 | 3.44736579e+02 3.92223250e+02 3.30740360e+02 62 1.67691108e+05 -1.20786408e+05 1.06971183e+05 | 1.67691108e+05 -1.20786408e+05 1.06971183e+05 63 2.42354693e+02 1.78622319e+02 2.70043544e+02 | 2.42354693e+02 1.78622319e+02 2.70043544e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [25, 36, 20, 4, 3, 46, 13, 18, 16, 49, 38, 40, 35, 6, 60, 27, 8, 55, 7, 62, 2, 47, 50, 39, 42, 0, 53, 15, 31, 44, 61, 28, 37, 58, 51, 12, 1, 32, 10, 23, 11, 63, 24, 48, 29, 54, 5, 21, 43, 9, 22, 34, 57, 26, 45, 17, 59, 52, 33, 56, 14, 30, 19, 41] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 257316.99813780145 V(r_1,...,r_N) = 257316.99813780078 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.28374794e+04 -1.37341662e+05 -1.19936087e+04 | -5.28374794e+04 -1.37341662e+05 -1.19936087e+04 1 5.28321424e+04 1.37336340e+05 1.19967024e+04 | 5.28321424e+04 1.37336340e+05 1.19967024e+04 2 7.48125620e+00 3.21150924e+00 -4.18072817e+00 | 7.48125620e+00 3.21150924e+00 -4.18072817e+00 3 1.57555827e+02 -3.16252784e+02 -8.05091188e+01 | 1.57555827e+02 -3.16252784e+02 -8.05091188e+01 4 -1.29842257e+02 -1.07440987e+02 -1.53028214e+02 | -1.29842257e+02 -1.07440987e+02 -1.53028214e+02 5 -7.73993419e+02 3.38977806e+02 -9.97368293e+02 | -7.73993419e+02 3.38977806e+02 -9.97368293e+02 6 -9.39093498e+02 -8.34756120e+02 -7.01149116e+02 | -9.39093498e+02 -8.34756120e+02 -7.01149116e+02 7 9.44918590e+02 8.27455196e+02 7.05654904e+02 | 9.44918590e+02 8.27455196e+02 7.05654904e+02 8 -5.99829999e+01 -1.37133307e+01 -6.63935728e+01 | -5.99829999e+01 -1.37133307e+01 -6.63935728e+01 9 -3.21747601e+05 3.72179366e+05 -8.60120578e+05 | -3.21747601e+05 3.72179366e+05 -8.60120578e+05 10 -2.52129468e+02 -3.79305413e+01 -3.91876636e+02 | -2.52129468e+02 -3.79305413e+01 -3.91876636e+02 11 3.21762030e+03 -3.84212317e+03 -1.33508697e+03 | 3.21762030e+03 -3.84212317e+03 -1.33508697e+03 12 3.21692994e+05 -3.72415885e+05 8.60169044e+05 | 3.21692994e+05 -3.72415885e+05 8.60169044e+05 13 1.32406762e+03 -1.61967041e+03 -2.11351266e+03 | 1.32406762e+03 -1.61967041e+03 -2.11351266e+03 14 3.37380782e+01 1.47946449e+01 -2.96128297e+01 | 3.37380782e+01 1.47946449e+01 -2.96128297e+01 15 2.50825133e+03 -2.91544610e+03 -3.59605212e+03 | 2.50825133e+03 -2.91544610e+03 -3.59605212e+03 16 2.25744545e+00 -3.00016869e+00 3.14170643e+00 | 2.25744545e+00 -3.00016869e+00 3.14170643e+00 17 -3.86680766e+02 2.51074609e+02 -6.21028339e+02 | -3.86680766e+02 2.51074609e+02 -6.21028339e+02 18 -2.72611107e+04 -6.24337918e+04 -1.40794011e+04 | -2.72611107e+04 -6.24337918e+04 -1.40794011e+04 19 2.10885868e+04 6.76002034e+04 7.87558975e+03 | 2.10885868e+04 6.76002034e+04 7.87558975e+03 20 1.78416698e+02 -2.90032032e+01 5.70654919e+02 | 1.78416698e+02 -2.90032032e+01 5.70654919e+02 21 9.38417794e+02 -6.67754049e+02 -1.87250751e+03 | 9.38417794e+02 -6.67754049e+02 -1.87250751e+03 22 -6.19549577e+02 -8.16070659e+02 -2.02075823e+02 | -6.19549577e+02 -8.16070659e+02 -2.02075823e+02 23 5.34092584e+02 8.57431110e+02 3.40337344e+02 | 5.34092584e+02 8.57431110e+02 3.40337344e+02 24 -7.14436540e+03 -2.79090535e+04 -1.28882743e+04 | -7.14436540e+03 -2.79090535e+04 -1.28882743e+04 25 6.89779585e+03 2.77717763e+04 1.30028382e+04 | 6.89779585e+03 2.77717763e+04 1.30028382e+04 26 2.45115450e+02 1.17125533e+02 -1.26220205e+02 | 2.45115450e+02 1.17125533e+02 -1.26220205e+02 27 -3.58187243e-01 6.82343272e-01 3.29711033e+00 | -3.58187243e-01 6.82343272e-01 3.29711033e+00 28 -2.89307192e+03 4.10627429e+03 1.60762168e+03 | -2.89307192e+03 4.10627429e+03 1.60762168e+03 29 6.53588278e+00 -1.03399168e+01 -7.27689003e+00 | 6.53588278e+00 -1.03399168e+01 -7.27689003e+00 30 6.33724954e+03 -5.06633929e+03 6.15118909e+03 | 6.33724954e+03 -5.06633929e+03 6.15118909e+03 31 -5.75169810e+01 2.63600841e+01 -4.74043340e+01 | -5.75169810e+01 2.63600841e+01 -4.74043340e+01 32 -1.50281050e+02 -1.33566643e+02 -1.65476489e+02 | -1.50281050e+02 -1.33566643e+02 -1.65476489e+02 33 -3.47673848e+02 -1.70346135e+02 2.58250536e+02 | -3.47673848e+02 -1.70346135e+02 2.58250536e+02 34 3.65432013e+02 6.65013798e+02 3.37525947e+02 | 3.65432013e+02 6.65013798e+02 3.37525947e+02 35 -5.27644296e+04 -7.13897866e+04 3.74625846e+04 | -5.27644296e+04 -7.13897866e+04 3.74625846e+04 36 -1.26678643e+05 -3.01031230e+04 -8.12118313e+04 | -1.26678643e+05 -3.01031230e+04 -8.12118313e+04 37 1.26726154e+05 3.00751387e+04 8.12899421e+04 | 1.26726154e+05 3.00751387e+04 8.12899421e+04 38 -6.27771162e+03 -6.77074662e+03 -4.48967503e+03 | -6.27771162e+03 -6.77074662e+03 -4.48967503e+03 39 6.27962326e+03 6.77050717e+03 4.48919909e+03 | 6.27962326e+03 6.77050717e+03 4.48919909e+03 40 9.57315888e+02 -6.00757620e+02 6.57633276e+02 | 9.57315888e+02 -6.00757620e+02 6.57633276e+02 41 3.62092107e+03 -2.72606877e+03 -9.91125557e+02 | 3.62092107e+03 -2.72606877e+03 -9.91125557e+02 42 -1.25624189e+03 1.64017483e+03 1.96382023e+03 | -1.25624189e+03 1.64017483e+03 1.96382023e+03 43 1.99585385e+02 3.61236941e+01 3.29960059e+01 | 1.99585385e+02 3.61236941e+01 3.29960059e+01 44 -1.09119208e+03 -1.35609263e+03 -1.53563924e+03 | -1.09119208e+03 -1.35609263e+03 -1.53563924e+03 45 1.13886445e+03 1.31376670e+03 1.53883934e+03 | 1.13886445e+03 1.31376670e+03 1.53883934e+03 46 -3.94591767e+03 2.52276180e+03 1.03420306e+03 | -3.94591767e+03 2.52276180e+03 1.03420306e+03 47 -9.71037091e+04 -6.46848298e+04 4.29136758e+04 | -9.71037091e+04 -6.46848298e+04 4.29136758e+04 48 -1.52376667e+01 -3.00343030e+00 -8.33059189e+00 | -1.52376667e+01 -3.00343030e+00 -8.33059189e+00 49 -1.91019834e+02 -5.22186907e+01 7.28346037e+01 | -1.91019834e+02 -5.22186907e+01 7.28346037e+01 50 -8.61220890e+02 1.24165494e+02 1.09431969e+03 | -8.61220890e+02 1.24165494e+02 1.09431969e+03 51 7.23379229e+01 7.08767426e+02 6.08937276e+02 | 7.23379229e+01 7.08767426e+02 6.08937276e+02 52 -1.21902825e+03 -9.99339483e+02 -1.24373196e+03 | -1.21902825e+03 -9.99339483e+02 -1.24373196e+03 53 1.11719727e+03 4.21819293e+02 1.63678616e+03 | 1.11719727e+03 4.21819293e+02 1.63678616e+03 54 -7.60303531e+01 2.43202631e+01 2.68508483e+01 | -7.60303531e+01 2.43202631e+01 2.68508483e+01 55 7.28995696e+00 3.69602073e+00 2.76492435e+00 | 7.28995696e+00 3.69602073e+00 2.76492435e+00 56 -1.29182623e+03 2.21440923e+04 -7.98325599e+04 | -1.29182623e+03 2.21440923e+04 -7.98325599e+04 57 5.15148395e+04 5.21665620e+04 4.60230462e+04 | 5.15148395e+04 5.21665620e+04 4.60230462e+04 58 -6.29981135e+05 -5.83200661e+05 -2.77652902e+05 | -6.29981135e+05 -5.83200661e+05 -2.77652902e+05 59 6.30023447e+05 5.83175397e+05 2.77710132e+05 | 6.30023447e+05 5.83175397e+05 2.77710132e+05 60 9.70834661e+04 6.45946788e+04 -4.28151613e+04 | 9.70834661e+04 6.45946788e+04 -4.28151613e+04 61 9.70517171e+01 3.38707444e+02 5.94488973e+01 | 9.70517171e+01 3.38707444e+02 5.94488973e+01 62 2.04303290e+02 4.15638117e+02 -2.63522177e+02 | 2.04303290e+02 4.15638117e+02 -2.63522177e+02 63 -9.92537182e-01 -1.62979424e+00 -2.76068699e+00 | -9.92537182e-01 -1.62979424e+00 -2.76068699e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pm (Configuration in file "config-Pm.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [25, 54, 62, 11, 9, 13, 21, 60, 63, 4, 57, 3, 55, 5, 27, 34, 20, 37, 40, 49, 16, 6, 48, 28, 51, 0, 39, 14, 23, 61, 52, 43, 56, 38, 15, 45, 47, 17, 33, 26, 18, 59, 53, 31, 58, 35, 50, 36, 22, 19, 46, 24, 30, 42, 1, 12, 32, 10, 44, 41, 7, 29, 2, 8] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 11646137.595099231 V(r_1,...,r_N) = 11646137.595099213 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.69162158e+05 -5.21301805e+05 -2.69421503e+05 | -2.69162158e+05 -5.21301805e+05 -2.69421503e+05 1 2.80048235e+05 5.00231898e+05 2.34078049e+05 | 2.80048235e+05 5.00231898e+05 2.34078049e+05 2 -2.17234244e+05 -9.02366365e+06 -7.99147362e+06 | -2.17234244e+05 -9.02366365e+06 -7.99147362e+06 3 1.59166651e+05 8.90045875e+06 7.96411493e+06 | 1.59166651e+05 8.90045875e+06 7.96411493e+06 4 -1.35861706e+04 -1.50137168e+04 -9.04812886e+03 | -1.35861706e+04 -1.50137168e+04 -9.04812886e+03 5 -2.08701842e+05 -7.30284379e+05 2.83833772e+05 | -2.08701842e+05 -7.30284379e+05 2.83833772e+05 6 -7.06359272e+04 -4.77813045e+04 -1.77529783e+04 | -7.06359272e+04 -4.77813045e+04 -1.77529783e+04 7 3.69473527e+04 6.14609751e+04 3.93155667e+04 | 3.69473527e+04 6.14609751e+04 3.93155667e+04 8 4.49433133e+03 -2.24265307e+03 -6.42285548e+03 | 4.49433133e+03 -2.24265307e+03 -6.42285548e+03 9 -2.86932515e+04 -2.00186136e+04 2.41916563e+04 | -2.86932515e+04 -2.00186136e+04 2.41916563e+04 10 -7.62223745e+05 -3.84732523e+05 -2.49802859e+05 | -7.62223745e+05 -3.84732523e+05 -2.49802859e+05 11 7.90990512e+05 4.06204824e+05 2.23515321e+05 | 7.90990512e+05 4.06204824e+05 2.23515321e+05 12 2.24566367e+03 -4.81270028e+03 -2.04463937e+03 | 2.24566367e+03 -4.81270028e+03 -2.04463937e+03 13 -1.53962658e+06 -1.15826651e+07 -4.49488926e+06 | -1.53962658e+06 -1.15826651e+07 -4.49488926e+06 14 2.50390571e+05 7.26723703e+05 -2.24971844e+05 | 2.50390571e+05 7.26723703e+05 -2.24971844e+05 15 -1.95078119e+07 -2.43701687e+07 1.80641849e+07 | -1.95078119e+07 -2.43701687e+07 1.80641849e+07 16 -1.80096332e+04 -1.24417250e+04 -2.00706807e+04 | -1.80096332e+04 -1.24417250e+04 -2.00706807e+04 17 2.34417997e+05 -6.32473543e+04 -1.29716232e+05 | 2.34417997e+05 -6.32473543e+04 -1.29716232e+05 18 -9.88661585e+04 -2.74173419e+05 -3.61429147e+05 | -9.88661585e+04 -2.74173419e+05 -3.61429147e+05 19 1.19524850e+05 2.86238561e+05 3.44844726e+05 | 1.19524850e+05 2.86238561e+05 3.44844726e+05 20 -2.16412743e+04 6.13071192e+04 5.01475673e+04 | -2.16412743e+04 6.13071192e+04 5.01475673e+04 21 5.86603612e+06 -3.58903037e+06 -3.35857132e+06 | 5.86603612e+06 -3.58903037e+06 -3.35857132e+06 22 -3.94199193e+05 -1.43244176e+05 6.56807435e+04 | -3.94199193e+05 -1.43244176e+05 6.56807435e+04 23 1.50375048e+05 2.16353277e+05 9.51729288e+04 | 1.50375048e+05 2.16353277e+05 9.51729288e+04 24 6.54481731e+04 8.24247423e+04 -8.03679310e+04 | 6.54481731e+04 8.24247423e+04 -8.03679310e+04 25 -2.99864840e+05 -1.07008651e+05 1.59542940e+04 | -2.99864840e+05 -1.07008651e+05 1.59542940e+04 26 -7.16116350e+05 -1.25518014e+06 -2.31957039e+05 | -7.16116350e+05 -1.25518014e+06 -2.31957039e+05 27 1.04250078e+06 1.31885543e+06 8.46513396e+04 | 1.04250078e+06 1.31885543e+06 8.46513396e+04 28 1.95274593e+07 2.43645657e+07 -1.80819145e+07 | 1.95274593e+07 2.43645657e+07 -1.80819145e+07 29 1.34864631e+04 -4.12461720e+03 -6.70987597e+03 | 1.34864631e+04 -4.12461720e+03 -6.70987597e+03 30 -1.05288171e+06 -5.32787988e+06 -7.18148686e+05 | -1.05288171e+06 -5.32787988e+06 -7.18148686e+05 31 1.03432095e+06 5.37655171e+06 8.42961020e+05 | 1.03432095e+06 5.37655171e+06 8.42961020e+05 32 -1.09310387e+03 -1.01024712e+03 -5.19173112e+02 | -1.09310387e+03 -1.01024712e+03 -5.19173112e+02 33 -1.97493848e+06 3.05263833e+06 -2.58669228e+06 | -1.97493848e+06 3.05263833e+06 -2.58669228e+06 34 3.10500792e+04 4.65012647e+03 -5.73947259e+04 | 3.10500792e+04 4.65012647e+03 -5.73947259e+04 35 -6.78268010e+04 -6.27939405e+04 1.06000416e+05 | -6.78268010e+04 -6.27939405e+04 1.06000416e+05 36 1.89621961e+06 -3.08371013e+06 2.61215630e+06 | 1.89621961e+06 -3.08371013e+06 2.61215630e+06 37 3.17349756e+03 -2.30721376e+04 8.64841348e+04 | 3.17349756e+03 -2.30721376e+04 8.64841348e+04 38 -7.16411093e+03 -8.86536564e+02 -7.64272391e+02 | -7.16411093e+03 -8.86536564e+02 -7.64272391e+02 39 -3.41997441e+05 -3.97950998e+05 3.35216270e+05 | -3.41997441e+05 -3.97950998e+05 3.35216270e+05 40 -6.12557192e+06 -5.85240053e+06 -6.20071809e+06 | -6.12557192e+06 -5.85240053e+06 -6.20071809e+06 41 6.61964995e+06 5.52384654e+06 5.49210484e+06 | 6.61964995e+06 5.52384654e+06 5.49210484e+06 42 1.54101592e+06 1.15756657e+07 4.48215623e+06 | 1.54101592e+06 1.15756657e+07 4.48215623e+06 43 1.56427556e+05 -3.01698490e+05 -6.44833600e+04 | 1.56427556e+05 -3.01698490e+05 -6.44833600e+04 44 1.02715624e+04 -1.56440360e+04 1.00773688e+04 | 1.02715624e+04 -1.56440360e+04 1.00773688e+04 45 1.86777578e+03 1.65707581e+03 1.57916538e+03 | 1.86777578e+03 1.65707581e+03 1.57916538e+03 46 -4.48399167e+05 3.72115580e+05 6.60037585e+05 | -4.48399167e+05 3.72115580e+05 6.60037585e+05 47 -5.46990319e+03 -5.08689013e+03 7.76456638e+03 | -5.46990319e+03 -5.08689013e+03 7.76456638e+03 48 -1.11038907e+04 1.30173714e+04 9.55763826e+03 | -1.11038907e+04 1.30173714e+04 9.55763826e+03 49 -6.44264421e+05 8.45457538e+05 -1.77834763e+06 | -6.44264421e+05 8.45457538e+05 -1.77834763e+06 50 -5.87554767e+06 3.61149643e+06 3.30966393e+06 | -5.87554767e+06 3.61149643e+06 3.30966393e+06 51 1.41174277e+04 2.67324237e+04 1.33901343e+04 | 1.41174277e+04 2.67324237e+04 1.33901343e+04 52 9.01205671e+05 -4.47957240e+05 1.52294907e+06 | 9.01205671e+05 -4.47957240e+05 1.52294907e+06 53 -7.21787875e+04 -7.59354456e+04 1.11855852e+05 | -7.21787875e+04 -7.59354456e+04 1.11855852e+05 54 -1.11546250e+03 -5.58744042e+02 -3.27628532e+02 | -1.11546250e+03 -5.58744042e+02 -3.27628532e+02 55 7.71372880e+02 7.88918416e+02 5.37307601e+02 | 7.71372880e+02 7.88918416e+02 5.37307601e+02 56 8.85179172e+04 -2.19113714e+04 -1.50736655e+05 | 8.85179172e+04 -2.19113714e+04 -1.50736655e+05 57 -9.60152459e+05 -1.62163355e+06 9.61455186e+03 | -9.60152459e+05 -1.62163355e+06 9.61455186e+03 58 9.77801508e+05 1.66980672e+06 6.45348803e+03 | 9.77801508e+05 1.66980672e+06 6.45348803e+03 59 4.26839049e+03 2.63620895e+03 2.21455081e+03 | 4.26839049e+03 2.63620895e+03 2.21455081e+03 60 -1.50823999e+05 3.05219044e+05 6.72917556e+04 | -1.50823999e+05 3.05219044e+05 6.72917556e+04 61 6.28785676e+03 6.78672878e+03 1.15937461e+04 | 6.28785676e+03 6.78672878e+03 1.15937461e+04 62 7.22026396e+04 6.91866974e+04 -1.04614977e+05 | 7.22026396e+04 6.91866974e+04 -1.04614977e+05 63 4.20087540e+03 8.18765692e+03 7.96619255e+03 | 4.20087540e+03 8.18765692e+03 7.96619255e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Po (Configuration in file "config-Po.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [41, 50, 11, 60, 40, 46, 36, 8, 7, 31, 23, 2, 51, 52, 30, 17, 32, 15, 21, 47, 26, 18, 42, 10, 34, 54, 20, 62, 57, 44, 14, 9, 16, 63, 24, 58, 6, 39, 61, 37, 4, 0, 22, 48, 29, 59, 5, 19, 43, 56, 1, 12, 13, 55, 25, 53, 49, 28, 35, 45, 3, 38, 27, 33] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 208398.64085937256 V(r_1,...,r_N) = 208398.64085937242 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.02636245e+03 -5.73705791e+03 -1.80020625e+03 | -2.02636245e+03 -5.73705791e+03 -1.80020625e+03 1 2.41845962e+04 8.55126910e+03 -1.88449373e+04 | 2.41845962e+04 8.55126910e+03 -1.88449373e+04 2 -3.81955340e+05 -3.45159923e+04 -6.65132682e+04 | -3.81955340e+05 -3.45159923e+04 -6.65132682e+04 3 3.81827254e+05 3.43872774e+04 6.65976527e+04 | 3.81827254e+05 3.43872774e+04 6.65976527e+04 4 3.68630856e+00 1.47135441e+00 4.09046023e+00 | 3.68630856e+00 1.47135441e+00 4.09046023e+00 5 -2.18935338e+04 6.66388166e+04 -1.72054133e+04 | -2.18935338e+04 6.66388166e+04 -1.72054133e+04 6 -2.21554144e+04 -2.80860924e+03 2.06476721e+04 | -2.21554144e+04 -2.80860924e+03 2.06476721e+04 7 -1.81936689e+03 -1.37734577e+04 -3.23823763e+03 | -1.81936689e+03 -1.37734577e+04 -3.23823763e+03 8 4.49301298e-01 5.56625106e+00 4.84252142e+00 | 4.49301298e-01 5.56625106e+00 4.84252142e+00 9 6.72766738e+02 -2.46382104e+02 -6.20807605e+02 | 6.72766738e+02 -2.46382104e+02 -6.20807605e+02 10 2.08334263e+02 1.15240057e+02 -3.83821721e+02 | 2.08334263e+02 1.15240057e+02 -3.83821721e+02 11 2.31960816e+00 2.03863171e+01 -8.11116361e+00 | 2.31960816e+00 2.03863171e+01 -8.11116361e+00 12 -5.42925180e-01 -2.48929597e+01 1.19890769e+01 | -5.42925180e-01 -2.48929597e+01 1.19890769e+01 13 4.24877035e-01 -5.48387255e+00 2.02709562e+01 | 4.24877035e-01 -5.48387255e+00 2.02709562e+01 14 1.86601518e+03 2.87625645e+03 -3.04968222e+03 | 1.86601518e+03 2.87625645e+03 -3.04968222e+03 15 1.65830617e+05 -8.67138782e+04 -1.50463911e+04 | 1.65830617e+05 -8.67138782e+04 -1.50463911e+04 16 -9.28629032e-01 -6.53491422e+00 6.28388682e-01 | -9.28629032e-01 -6.53491422e+00 6.28388682e-01 17 -3.37129796e+03 -4.05910756e+03 4.81940348e+03 | -3.37129796e+03 -4.05910756e+03 4.81940348e+03 18 3.30206749e+03 4.06990821e+03 -4.90845265e+03 | 3.30206749e+03 4.06990821e+03 -4.90845265e+03 19 1.04506998e+01 3.69882839e+01 -1.36679968e+01 | 1.04506998e+01 3.69882839e+01 -1.36679968e+01 20 -9.55233278e+02 -2.87099713e+02 -1.83450251e+03 | -9.55233278e+02 -2.87099713e+02 -1.83450251e+03 21 -3.52141872e+05 3.17767527e+05 -2.32388630e+05 | -3.52141872e+05 3.17767527e+05 -2.32388630e+05 22 -2.96951460e+02 -3.32106563e+02 -3.07950165e+01 | -2.96951460e+02 -3.32106563e+02 -3.07950165e+01 23 2.99808108e+02 3.26899928e+02 3.52702113e+01 | 2.99808108e+02 3.26899928e+02 3.52702113e+01 24 -1.68445636e+03 -5.26469611e+03 -3.94304143e+03 | -1.68445636e+03 -5.26469611e+03 -3.94304143e+03 25 -4.23357330e+03 8.95381603e+02 8.93330540e+03 | -4.23357330e+03 8.95381603e+02 8.93330540e+03 26 6.03771529e+03 4.50153545e+03 -5.06130053e+03 | 6.03771529e+03 4.50153545e+03 -5.06130053e+03 27 -3.33649806e+00 -3.68049102e+00 2.01803512e+00 | -3.33649806e+00 -3.68049102e+00 2.01803512e+00 28 -9.69482745e+03 -5.05561209e+02 -6.61960680e+03 | -9.69482745e+03 -5.05561209e+02 -6.61960680e+03 29 1.54912336e+04 -7.08827264e+03 1.38878438e+03 | 1.54912336e+04 -7.08827264e+03 1.38878438e+03 30 -1.42299009e+02 -9.49632932e+01 -1.59251083e+02 | -1.42299009e+02 -9.49632932e+01 -1.59251083e+02 31 2.29840954e+02 1.78629116e+02 1.51394453e+02 | 2.29840954e+02 1.78629116e+02 1.51394453e+02 32 -2.86444465e+00 -7.06675561e-02 -1.31320410e+01 | -2.86444465e+00 -7.06675561e-02 -1.31320410e+01 33 1.09901905e+04 -1.83156289e+04 -1.56418545e+04 | 1.09901905e+04 -1.83156289e+04 -1.56418545e+04 34 -1.50526830e+05 -7.83096462e+04 -4.02629572e+04 | -1.50526830e+05 -7.83096462e+04 -4.02629572e+04 35 1.50633838e+05 7.81170311e+04 4.01099759e+04 | 1.50633838e+05 7.81170311e+04 4.01099759e+04 36 1.09590708e+02 -8.11899735e+01 1.29881178e+02 | 1.09590708e+02 -8.11899735e+01 1.29881178e+02 37 -3.79919855e+03 -5.73186986e+03 2.32687150e+03 | -3.79919855e+03 -5.73186986e+03 2.32687150e+03 38 -1.11103807e+04 1.83352148e+04 1.54904774e+04 | -1.11103807e+04 1.83352148e+04 1.54904774e+04 39 -1.24934268e+02 -1.57263536e+01 9.71306583e+01 | -1.24934268e+02 -1.57263536e+01 9.71306583e+01 40 1.91288099e+04 -6.93536196e+04 2.12475870e+04 | 1.91288099e+04 -6.93536196e+04 2.12475870e+04 41 -1.08939196e+02 3.14392427e+02 -3.03190660e+02 | -1.08939196e+02 3.14392427e+02 -3.03190660e+02 42 -7.41771632e+04 8.41328140e+03 -4.29248839e+04 | -7.41771632e+04 8.41328140e+03 -4.29248839e+04 43 7.41674606e+04 -8.40668462e+03 4.29262192e+04 | 7.41674606e+04 -8.40668462e+03 4.29262192e+04 44 1.02282920e+02 -3.09639058e+02 2.99558010e+02 | 1.02282920e+02 -3.09639058e+02 2.99558010e+02 45 3.05507176e-03 5.31434504e+00 -1.65063620e+00 | 3.05507176e-03 5.31434504e+00 -1.65063620e+00 46 3.74554215e+03 5.70291318e+03 -2.35304248e+03 | 3.74554215e+03 5.70291318e+03 -2.35304248e+03 47 -3.90571642e+04 -4.26070819e+04 4.15086387e+04 | -3.90571642e+04 -4.26070819e+04 4.15086387e+04 48 1.82660150e+03 1.35881791e+04 3.01603136e+03 | 1.82660150e+03 1.35881791e+04 3.01603136e+03 49 7.85299968e+02 -6.56348237e+02 -1.01235222e+03 | 7.85299968e+02 -6.56348237e+02 -1.01235222e+03 50 -2.78141244e+02 -5.06486084e+01 -9.42954169e+01 | -2.78141244e+02 -5.06486084e+01 -9.42954169e+01 51 2.73085488e+02 6.67546029e+01 6.76654388e+01 | 2.73085488e+02 6.67546029e+01 6.76654388e+01 52 -1.36249184e+02 1.24092575e+02 2.81991842e+01 | -1.36249184e+02 1.24092575e+02 2.81991842e+01 53 -2.42498810e+05 -1.81823557e+05 1.20661614e+05 | -2.42498810e+05 -1.81823557e+05 1.20661614e+05 54 -8.43572655e+02 7.79258658e+02 1.17368853e+03 | -8.43572655e+02 7.79258658e+02 1.17368853e+03 55 6.05660572e+01 5.84705339e+01 5.54564956e+01 | 6.05660572e+01 5.84705339e+01 5.54564956e+01 56 1.87240047e+05 -2.30913847e+05 2.49299186e+05 | 1.87240047e+05 -2.30913847e+05 2.49299186e+05 57 4.29900160e+02 -1.33353600e+02 -2.31966346e+02 | 4.29900160e+02 -1.33353600e+02 -2.31966346e+02 58 -5.79247702e+03 7.59099477e+03 5.22868843e+03 | -5.79247702e+03 7.59099477e+03 5.22868843e+03 59 -4.41095726e+00 -4.28300396e+00 -1.29421702e+00 | -4.41095726e+00 -4.28300396e+00 -1.29421702e+00 60 3.90242811e+04 4.25404771e+04 -4.14674840e+04 | 3.90242811e+04 4.25404771e+04 -4.14674840e+04 61 1.09927496e+02 9.44780040e+01 9.48843850e+00 | 1.09927496e+02 9.44780040e+01 9.48843850e+00 62 2.42207659e+05 1.82045321e+05 -1.20335096e+05 | 2.42207659e+05 1.82045321e+05 -1.20335096e+05 63 3.38059918e+01 3.16436911e+01 1.96447265e+01 | 3.38059918e+01 3.16436911e+01 1.96447265e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pr (Configuration in file "config-Pr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [15, 52, 30, 5, 14, 3, 36, 62, 24, 40, 18, 23, 38, 50, 4, 0, 48, 39, 10, 22, 33, 43, 19, 11, 8, 42, 31, 34, 44, 60, 2, 26, 46, 20, 27, 57, 6, 59, 12, 17, 9, 47, 25, 21, 28, 54, 32, 41, 16, 63, 13, 61, 1, 56, 45, 58, 53, 35, 55, 37, 29, 51, 7, 49] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 5717547.85397301 V(r_1,...,r_N) = 5717547.853973005 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.25095265e+03 -4.54645275e+03 -7.31202892e+03 | -3.25095265e+03 -4.54645275e+03 -7.31202892e+03 1 5.77379564e+06 -5.68582781e+06 -2.06790006e+06 | 5.77379564e+06 -5.68582781e+06 -2.06790006e+06 2 -4.23600955e+04 -1.00337548e+05 -3.40403726e+04 | -4.23600955e+04 -1.00337548e+05 -3.40403726e+04 3 3.39759271e+04 9.31875349e+04 3.37653062e+04 | 3.39759271e+04 9.31875349e+04 3.37653062e+04 4 -8.40330185e+03 -1.24903687e+04 -1.66177258e+04 | -8.40330185e+03 -1.24903687e+04 -1.66177258e+04 5 -1.15972340e+07 6.02359617e+06 -8.51033568e+06 | -1.15972340e+07 6.02359617e+06 -8.51033568e+06 6 -5.77406063e+06 5.68783864e+06 2.07114860e+06 | -5.77406063e+06 5.68783864e+06 2.07114860e+06 7 9.43763446e+04 -2.30303646e+05 -1.92143931e+05 | 9.43763446e+04 -2.30303646e+05 -1.92143931e+05 8 -2.49903501e+04 -1.89121208e+04 -1.59404166e+04 | -2.49903501e+04 -1.89121208e+04 -1.59404166e+04 9 1.45312705e+04 5.23277164e+04 -1.15604762e+04 | 1.45312705e+04 5.23277164e+04 -1.15604762e+04 10 -3.42504773e+06 -6.02080982e+06 -3.84241688e+06 | -3.42504773e+06 -6.02080982e+06 -3.84241688e+06 11 3.42949249e+06 6.02395254e+06 3.84109789e+06 | 3.42949249e+06 6.02395254e+06 3.84109789e+06 12 7.29148912e+03 -3.78085095e+04 2.76035164e+04 | 7.29148912e+03 -3.78085095e+04 2.76035164e+04 13 8.57017024e+03 -7.20485878e+03 -1.54216690e+03 | 8.57017024e+03 -7.20485878e+03 -1.54216690e+03 14 -1.26628098e+05 -8.17322292e+04 -6.25224044e+04 | -1.26628098e+05 -8.17322292e+04 -6.25224044e+04 15 4.68154091e+04 5.66719383e+04 3.94179302e+03 | 4.68154091e+04 5.66719383e+04 3.94179302e+03 16 1.94911370e+03 -1.73713762e+04 -6.56179914e+03 | 1.94911370e+03 -1.73713762e+04 -6.56179914e+03 17 -7.04829232e+04 -1.19442327e+05 1.01696645e+03 | -7.04829232e+04 -1.19442327e+05 1.01696645e+03 18 1.20526321e+05 6.69584653e+04 -8.89098906e+04 | 1.20526321e+05 6.69584653e+04 -8.89098906e+04 19 -2.62467981e+04 2.49359954e+04 -3.07677193e+04 | -2.62467981e+04 2.49359954e+04 -3.07677193e+04 20 -1.21854160e+04 -7.56689125e+03 -7.02138047e+03 | -1.21854160e+04 -7.56689125e+03 -7.02138047e+03 21 4.76850309e+03 8.94970345e+02 1.23498377e+04 | 4.76850309e+03 8.94970345e+02 1.23498377e+04 22 -5.34512855e+04 6.98047062e+04 9.30698488e+04 | -5.34512855e+04 6.98047062e+04 9.30698488e+04 23 -2.73956419e+06 2.54343192e+06 -3.26559528e+06 | -2.73956419e+06 2.54343192e+06 -3.26559528e+06 24 6.15346443e+03 9.24272916e+03 -5.46446234e+03 | 6.15346443e+03 9.24272916e+03 -5.46446234e+03 25 3.02254206e+04 -4.13576986e+05 2.24455490e+05 | 3.02254206e+04 -4.13576986e+05 2.24455490e+05 26 -3.74624345e+04 4.31731922e+05 -2.66079905e+05 | -3.74624345e+04 4.31731922e+05 -2.66079905e+05 27 7.60175883e+03 7.26461857e+03 2.64985580e+03 | 7.60175883e+03 7.26461857e+03 2.64985580e+03 28 3.84720616e+04 3.58973523e+04 3.66711049e+04 | 3.84720616e+04 3.58973523e+04 3.66711049e+04 29 2.38827290e+03 -5.04700731e+02 -1.43331458e+03 | 2.38827290e+03 -5.04700731e+02 -1.43331458e+03 30 -6.79388020e+03 -3.93200563e+04 4.91208354e+03 | -6.79388020e+03 -3.93200563e+04 4.91208354e+03 31 3.64006654e+04 2.74509335e+04 1.68373060e+04 | 3.64006654e+04 2.74509335e+04 1.68373060e+04 32 -9.00099079e+04 -1.55047711e+05 -7.22689487e+04 | -9.00099079e+04 -1.55047711e+05 -7.22689487e+04 33 5.03595294e+04 1.64559354e+05 1.65460423e+04 | 5.03595294e+04 1.64559354e+05 1.65460423e+04 34 -2.59648781e+04 4.44820775e+04 1.26583314e+04 | -2.59648781e+04 4.44820775e+04 1.26583314e+04 35 1.39414526e+03 -4.23976999e+01 9.30412276e+02 | 1.39414526e+03 -4.23976999e+01 9.30412276e+02 36 2.61612918e+04 -1.77608895e+04 4.74867493e+04 | 2.61612918e+04 -1.77608895e+04 4.74867493e+04 37 -1.06609932e+04 -2.37429223e+04 1.47827029e+04 | -1.06609932e+04 -2.37429223e+04 1.47827029e+04 38 -7.42990548e+05 -3.39366142e+05 -8.26752864e+05 | -7.42990548e+05 -3.39366142e+05 -8.26752864e+05 39 7.40190198e+05 3.41200228e+05 8.29314257e+05 | 7.40190198e+05 3.41200228e+05 8.29314257e+05 40 1.16374702e+07 -6.05996772e+06 8.51359964e+06 | 1.16374702e+07 -6.05996772e+06 8.51359964e+06 41 9.21676517e+04 -9.46091501e+04 -1.05808527e+05 | 9.21676517e+04 -9.46091501e+04 -1.05808527e+05 42 3.62164894e+04 -3.11533117e+04 6.38156778e+04 | 3.62164894e+04 -3.11533117e+04 6.38156778e+04 43 1.16671136e+04 -9.89373867e+03 -7.16760915e+03 | 1.16671136e+04 -9.89373867e+03 -7.16760915e+03 44 -4.66335682e+05 -3.04085467e+05 -1.27754775e+06 | -4.66335682e+05 -3.04085467e+05 -1.27754775e+06 45 4.74339743e+05 2.96116815e+05 1.27850798e+06 | 4.74339743e+05 2.96116815e+05 1.27850798e+06 46 -3.69571426e+05 -7.52754622e+05 -4.84901431e+05 | -3.69571426e+05 -7.52754622e+05 -4.84901431e+05 47 2.82493903e+05 8.77228770e+05 5.91396859e+05 | 2.82493903e+05 8.77228770e+05 5.91396859e+05 48 -9.85666478e+04 2.35085741e+05 1.93891354e+05 | -9.85666478e+04 2.35085741e+05 1.93891354e+05 49 -1.26917544e+05 4.34511504e+05 -4.16665387e+05 | -1.26917544e+05 4.34511504e+05 -4.16665387e+05 50 2.61878579e+06 -2.66463573e+06 3.03882862e+06 | 2.61878579e+06 -2.66463573e+06 3.03882862e+06 51 1.21896732e+05 1.25443775e+05 2.24417972e+05 | 1.21896732e+05 1.25443775e+05 2.24417972e+05 52 1.26644449e+05 -4.38191432e+05 4.17721865e+05 | 1.26644449e+05 -4.38191432e+05 4.17721865e+05 53 -3.12860723e+06 -4.08352119e+06 1.51321480e+06 | -3.12860723e+06 -4.08352119e+06 1.51321480e+06 54 -1.13362636e+04 -1.28928288e+04 -4.24480053e+03 | -1.13362636e+04 -1.28928288e+04 -4.24480053e+03 55 7.83075943e+03 1.49184047e+04 6.89145281e+03 | 7.83075943e+03 1.49184047e+04 6.89145281e+03 56 4.18327121e+02 -8.88885209e+03 -1.16480903e+04 | 4.18327121e+02 -8.88885209e+03 -1.16480903e+04 57 2.27544387e+04 -1.71804742e+04 -1.23977264e+04 | 2.27544387e+04 -1.71804742e+04 -1.23977264e+04 58 -5.10114778e+05 -4.23495111e+05 -4.36434547e+05 | -5.10114778e+05 -4.23495111e+05 -4.36434547e+05 59 5.11607115e+05 4.20037171e+05 4.43750862e+05 | 5.11607115e+05 4.20037171e+05 4.43750862e+05 60 3.19679546e+02 1.39260535e+04 -1.08912920e+03 | 3.19679546e+02 1.39260535e+04 -1.08912920e+03 61 8.09897045e+02 8.27274950e+02 6.03577877e+02 | 8.09897045e+02 8.27274950e+02 6.03577877e+02 62 3.05927960e+06 4.07046171e+06 -1.48611919e+06 | 3.05927960e+06 4.07046171e+06 -1.48611919e+06 63 4.90966304e+04 4.09983606e+04 -6.66856267e+02 | 4.90966304e+04 4.09983606e+04 -6.66856267e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pt (Configuration in file "config-Pt.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [20, 52, 14, 55, 11, 59, 35, 13, 63, 58, 51, 4, 33, 7, 2, 18, 45, 56, 15, 44, 0, 23, 60, 21, 53, 28, 39, 57, 25, 30, 29, 32, 31, 12, 42, 6, 38, 62, 36, 26, 43, 46, 34, 40, 19, 16, 41, 61, 49, 48, 54, 10, 1, 24, 50, 3, 17, 27, 9, 5, 22, 47, 37, 8] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 119066.92021456663 V(r_1,...,r_N) = 119066.92021456681 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.03980070e+00 4.69677352e+00 3.78165529e+00 | 6.03980070e+00 4.69677352e+00 3.78165529e+00 1 -2.54351080e+02 4.42470061e+02 -1.20937983e+02 | -2.54351080e+02 4.42470061e+02 -1.20937983e+02 2 1.79917126e+01 2.19496195e+01 -5.25339494e+01 | 1.79917126e+01 2.19496195e+01 -5.25339494e+01 3 3.95146716e+02 -3.51337140e+02 -4.70700402e+02 | 3.95146716e+02 -3.51337140e+02 -4.70700402e+02 4 4.69711554e+02 -7.40436052e+02 1.10510316e+02 | 4.69711554e+02 -7.40436052e+02 1.10510316e+02 5 -3.87347539e+02 2.80906145e+02 -2.20905397e+02 | -3.87347539e+02 2.80906145e+02 -2.20905397e+02 6 -3.57335524e+02 1.75483473e+02 -7.44708439e+01 | -3.57335524e+02 1.75483473e+02 -7.44708439e+01 7 -2.91131274e+04 -1.46794921e+04 1.29582625e+04 | -2.91131274e+04 -1.46794921e+04 1.29582625e+04 8 -1.70941838e+00 5.18620108e+00 7.15241999e+00 | -1.70941838e+00 5.18620108e+00 7.15241999e+00 9 -8.18450387e+04 1.16195423e+05 -1.53089039e+05 | -8.18450387e+04 1.16195423e+05 -1.53089039e+05 10 -1.96108618e+03 -2.25995312e+03 -2.63960973e+03 | -1.96108618e+03 -2.25995312e+03 -2.63960973e+03 11 2.16068237e+03 2.41899535e+03 2.46616400e+03 | 2.16068237e+03 2.41899535e+03 2.46616400e+03 12 8.15621648e+04 -1.16476567e+05 1.53139717e+05 | 8.15621648e+04 -1.16476567e+05 1.53139717e+05 13 5.17174068e+02 -7.90288129e+02 -1.26922725e+02 | 5.17174068e+02 -7.90288129e+02 -1.26922725e+02 14 -1.72617730e+02 -1.41847218e+02 -2.17925849e+02 | -1.72617730e+02 -1.41847218e+02 -2.17925849e+02 15 -4.34065579e+04 3.55817728e+04 3.89005011e+03 | -4.34065579e+04 3.55817728e+04 3.89005011e+03 16 -1.27374381e+03 -4.98788107e+03 -4.01831185e+03 | -1.27374381e+03 -4.98788107e+03 -4.01831185e+03 17 1.00007592e+03 4.71016785e+03 4.24232543e+03 | 1.00007592e+03 4.71016785e+03 4.24232543e+03 18 -1.81518397e+03 -2.77711583e+03 -1.82998099e+03 | -1.81518397e+03 -2.77711583e+03 -1.82998099e+03 19 2.09091076e+03 3.05349388e+03 1.61981467e+03 | 2.09091076e+03 3.05349388e+03 1.61981467e+03 20 2.80436969e+04 1.46383260e+04 -1.35079015e+04 | 2.80436969e+04 1.46383260e+04 -1.35079015e+04 21 -1.20130695e+05 9.70650130e+04 -5.20493602e+04 | -1.20130695e+05 9.70650130e+04 -5.20493602e+04 22 -6.79478815e+02 -5.54778464e+00 -2.32862561e+02 | -6.79478815e+02 -5.54778464e+00 -2.32862561e+02 23 3.29946566e+02 4.35901262e+01 -8.25320338e+02 | 3.29946566e+02 4.35901262e+01 -8.25320338e+02 24 -1.52968831e+02 -4.52659309e+01 -1.73429098e+02 | -1.52968831e+02 -4.52659309e+01 -1.73429098e+02 25 -3.87691430e+04 5.66974563e+04 -4.68145991e+04 | -3.87691430e+04 5.66974563e+04 -4.68145991e+04 26 -2.78989445e+02 -3.92059956e+02 -6.35074936e+02 | -2.78989445e+02 -3.92059956e+02 -6.35074936e+02 27 2.68953753e+02 3.83025894e+02 6.44678550e+02 | 2.68953753e+02 3.83025894e+02 6.44678550e+02 28 3.91725982e+04 -5.62217151e+04 4.59801069e+04 | 3.91725982e+04 -5.62217151e+04 4.59801069e+04 29 3.02059314e+02 9.22167795e+01 1.07883554e+02 | 3.02059314e+02 9.22167795e+01 1.07883554e+02 30 -4.89076520e+03 -4.90252911e+03 -5.29270564e+03 | -4.89076520e+03 -4.90252911e+03 -5.29270564e+03 31 4.72233351e+03 4.99102741e+03 5.25019686e+03 | 4.72233351e+03 4.99102741e+03 5.25019686e+03 32 -4.59409177e+01 -5.95770364e+01 -6.02232676e+01 | -4.59409177e+01 -5.95770364e+01 -6.02232676e+01 33 2.99385256e+02 -2.26338491e+02 -1.85199004e+02 | 2.99385256e+02 -2.26338491e+02 -1.85199004e+02 34 2.41349415e+02 -3.16653735e+02 3.99608271e+02 | 2.41349415e+02 -3.16653735e+02 3.99608271e+02 35 -5.29576353e+02 7.05403087e+02 -4.61363185e+02 | -5.29576353e+02 7.05403087e+02 -4.61363185e+02 36 -1.00036240e+04 -6.82523753e+03 -7.58292428e+03 | -1.00036240e+04 -6.82523753e+03 -7.58292428e+03 37 9.84226164e+03 6.44961230e+03 7.84022156e+03 | 9.84226164e+03 6.44961230e+03 7.84022156e+03 38 -4.14603695e+02 2.98733268e+02 1.37422637e+02 | -4.14603695e+02 2.98733268e+02 1.37422637e+02 39 -2.41998018e+02 -3.63162534e+02 3.59363439e+02 | -2.41998018e+02 -3.63162534e+02 3.59363439e+02 40 2.75804513e+02 -5.28852015e+02 1.58600753e+02 | 2.75804513e+02 -5.28852015e+02 1.58600753e+02 41 1.03090672e+05 -5.26856562e+04 -2.12123349e+05 | 1.03090672e+05 -5.26856562e+04 -2.12123349e+05 42 4.27197278e+04 -3.52592157e+04 -2.71545363e+03 | 4.27197278e+04 -3.52592157e+04 -2.71545363e+03 43 7.98048023e+01 6.33935800e+01 7.64615945e+01 | 7.98048023e+01 6.33935800e+01 7.64615945e+01 44 6.03139430e+04 -5.44924475e+04 5.59450922e+04 | 6.03139430e+04 -5.44924475e+04 5.59450922e+04 45 1.40565814e+02 4.17508126e+01 1.14824026e+02 | 1.40565814e+02 4.17508126e+01 1.14824026e+02 46 -1.62660554e+05 1.06961032e+05 1.56457700e+05 | -1.62660554e+05 1.06961032e+05 1.56457700e+05 47 -7.42909339e+02 -3.90824545e+02 7.23375437e+02 | -7.42909339e+02 -3.90824545e+02 7.23375437e+02 48 -5.14798218e+04 -2.35394494e+04 -3.90681211e+04 | -5.14798218e+04 -2.35394494e+04 -3.90681211e+04 49 5.15617742e+04 2.34093438e+04 3.89596618e+04 | 5.15617742e+04 2.34093438e+04 3.89596618e+04 50 3.38084997e+02 -7.00677707e+01 1.03319031e+03 | 3.38084997e+02 -7.00677707e+01 1.03319031e+03 51 -6.05365584e+03 1.57310470e+04 -7.48025649e+03 | -6.05365584e+03 1.57310470e+04 -7.48025649e+03 52 -4.90445740e+00 1.96642970e+02 -4.46944250e+02 | -4.90445740e+00 1.96642970e+02 -4.46944250e+02 53 2.53652458e+02 3.12147920e+01 2.91394489e+02 | 2.53652458e+02 3.12147920e+01 2.91394489e+02 54 -6.50836903e+01 1.23948123e+02 1.01117399e+02 | -6.50836903e+01 1.23948123e+02 1.01117399e+02 55 7.12306682e+00 -1.26398249e+00 -1.98656111e+00 | 7.12306682e+00 -1.26398249e+00 -1.98656111e+00 56 1.20656197e+05 -9.61888155e+04 5.27431880e+04 | 1.20656197e+05 -9.61888155e+04 5.27431880e+04 57 -7.55891067e+02 1.06013618e+03 -1.26247228e+03 | -7.55891067e+02 1.06013618e+03 -1.26247228e+03 58 -2.03338601e+04 -1.86154662e+03 -2.47937049e+04 | -2.03338601e+04 -1.86154662e+03 -2.47937049e+04 59 2.03283490e+04 1.95541875e+03 2.49463101e+04 | 2.03283490e+04 1.95541875e+03 2.49463101e+04 60 5.08639105e+02 -9.68544500e+02 1.91023215e+02 | 5.08639105e+02 -9.68544500e+02 1.91023215e+02 61 9.80461218e+02 2.88556150e+02 3.23223770e+02 | 9.80461218e+02 2.88556150e+02 3.23223770e+02 62 6.06468610e+03 -1.56004052e+04 7.33361087e+03 | 6.06468610e+03 -1.56004052e+04 7.33361087e+03 63 6.05954319e+01 3.26608694e+01 1.85558647e+01 | 6.05954319e+01 3.26608694e+01 1.85558647e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pu (Configuration in file "config-Pu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [10, 33, 38, 6, 43, 32, 3, 18, 61, 63, 0, 53, 31, 19, 24, 58, 46, 26, 7, 13, 57, 42, 47, 49, 14, 44, 17, 41, 52, 36, 59, 12, 5, 1, 40, 37, 29, 35, 2, 50, 34, 27, 21, 4, 25, 60, 16, 22, 51, 23, 39, 48, 28, 11, 55, 54, 62, 20, 15, 30, 45, 8, 56, 9] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 504301.5719540539 V(r_1,...,r_N) = 504301.57195405464 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.71757115e+03 -5.51207010e+03 -3.64949281e+03 | -3.71757115e+03 -5.51207010e+03 -3.64949281e+03 1 -3.45896935e+05 3.71158569e+05 -1.60194675e+05 | -3.45896935e+05 3.71158569e+05 -1.60194675e+05 2 1.54538186e+03 1.31824772e+03 -4.66070895e+03 | 1.54538186e+03 1.31824772e+03 -4.66070895e+03 3 -3.65893642e+03 3.82990676e+03 2.81462039e+03 | -3.65893642e+03 3.82990676e+03 2.81462039e+03 4 3.48880435e+05 -3.69783544e+05 1.65024276e+05 | 3.48880435e+05 -3.69783544e+05 1.65024276e+05 5 9.91319137e+02 -5.43597732e+01 2.98047559e+02 | 9.91319137e+02 -5.43597732e+01 2.98047559e+02 6 -2.29647471e+03 1.51697869e+03 1.14291354e+03 | -2.29647471e+03 1.51697869e+03 1.14291354e+03 7 -2.82889555e+02 -3.18853485e+02 5.40530871e+02 | -2.82889555e+02 -3.18853485e+02 5.40530871e+02 8 -5.90469946e+02 -3.81820559e+03 -1.16027548e+03 | -5.90469946e+02 -3.81820559e+03 -1.16027548e+03 9 2.52089095e+03 3.18842442e+02 -2.19994281e+03 | 2.52089095e+03 3.18842442e+02 -2.19994281e+03 10 1.79181905e+03 5.89724416e+01 -6.52986513e+02 | 1.79181905e+03 5.89724416e+01 -6.52986513e+02 11 2.50123385e+03 -1.18423522e+03 -1.13915314e+03 | 2.50123385e+03 -1.18423522e+03 -1.13915314e+03 12 -1.37619298e+03 -1.96873227e+03 -9.31700361e+02 | -1.37619298e+03 -1.96873227e+03 -9.31700361e+02 13 1.89543934e+03 1.58710050e+03 4.17927953e+02 | 1.89543934e+03 1.58710050e+03 4.17927953e+02 14 -3.63309713e+04 -3.22055424e+04 -2.38409925e+04 | -3.63309713e+04 -3.22055424e+04 -2.38409925e+04 15 2.94077749e+03 -9.95153501e+03 1.06188168e+04 | 2.94077749e+03 -9.95153501e+03 1.06188168e+04 16 -8.28449194e+03 -7.55201625e+03 -1.29532382e+04 | -8.28449194e+03 -7.55201625e+03 -1.29532382e+04 17 6.42319808e+03 8.48654831e+03 1.17230284e+04 | 6.42319808e+03 8.48654831e+03 1.17230284e+04 18 -1.17062212e+05 -1.62771774e+04 -7.82832831e+04 | -1.17062212e+05 -1.62771774e+04 -7.82832831e+04 19 1.17006655e+05 1.63318448e+04 7.82390414e+04 | 1.17006655e+05 1.63318448e+04 7.82390414e+04 20 1.89987772e+03 -7.71556246e+02 -1.80523314e+02 | 1.89987772e+03 -7.71556246e+02 -1.80523314e+02 21 -6.49614242e+02 3.21632755e+02 -7.42238989e+02 | -6.49614242e+02 3.21632755e+02 -7.42238989e+02 22 -1.07329224e+05 -6.31507649e+04 4.98403140e+03 | -1.07329224e+05 -6.31507649e+04 4.98403140e+03 23 8.90945862e+04 7.79734270e+04 -3.77928271e+04 | 8.90945862e+04 7.79734270e+04 -3.77928271e+04 24 -3.48540891e+05 -7.39930714e+05 -7.32836244e+05 | -3.48540891e+05 -7.39930714e+05 -7.32836244e+05 25 3.26236102e+05 6.89490456e+05 7.14699047e+05 | 3.26236102e+05 6.89490456e+05 7.14699047e+05 26 3.26863542e+04 3.32586050e+04 -1.93571286e+04 | 3.26863542e+04 3.32586050e+04 -1.93571286e+04 27 2.61523043e+02 3.84381390e+02 2.83130113e+02 | 2.61523043e+02 3.84381390e+02 2.83130113e+02 28 -1.19932425e+02 5.38882151e+04 -3.77707387e+04 | -1.19932425e+02 5.38882151e+04 -3.77707387e+04 29 1.29422958e+03 -1.84497157e+03 -3.55195481e+02 | 1.29422958e+03 -1.84497157e+03 -3.55195481e+02 30 -1.12437884e+04 1.66816451e+04 3.61267255e+04 | -1.12437884e+04 1.66816451e+04 3.61267255e+04 31 -9.16131792e+03 4.30917662e+03 -1.95042674e+03 | -9.16131792e+03 4.30917662e+03 -1.95042674e+03 32 -2.67059239e+01 -6.22659838e+01 -6.81449496e+01 | -2.67059239e+01 -6.22659838e+01 -6.81449496e+01 33 -2.12164644e+04 -1.14236248e+04 2.45280184e+04 | -2.12164644e+04 -1.14236248e+04 2.45280184e+04 34 3.64684358e+04 2.18420836e+04 -3.87725818e+04 | 3.64684358e+04 2.18420836e+04 -3.87725818e+04 35 1.01242353e+05 -6.19882868e+04 -7.49512601e+04 | 1.01242353e+05 -6.19882868e+04 -7.49512601e+04 36 -8.04547582e+03 -1.25340948e+04 -8.89712197e+02 | -8.04547582e+03 -1.25340948e+04 -8.89712197e+02 37 1.21604326e+04 4.01677942e+03 7.65060701e+03 | 1.21604326e+04 4.01677942e+03 7.65060701e+03 38 -2.07023999e+04 -2.41116442e+03 9.51484734e+03 | -2.07023999e+04 -2.41116442e+03 9.51484734e+03 39 -3.29519189e+03 -1.16450294e+03 2.22504896e+03 | -3.29519189e+03 -1.16450294e+03 2.22504896e+03 40 -1.85676024e+03 -2.97735838e+03 -4.40702655e+03 | -1.85676024e+03 -2.97735838e+03 -4.40702655e+03 41 7.61053060e+03 -1.73034186e+03 -3.59527146e+03 | 7.61053060e+03 -1.73034186e+03 -3.59527146e+03 42 2.72672917e+04 -1.31332512e+04 4.63377532e+04 | 2.72672917e+04 -1.31332512e+04 4.63377532e+04 43 5.06462202e+03 2.33916511e+03 8.06518146e+03 | 5.06462202e+03 2.33916511e+03 8.06518146e+03 44 -5.64511921e+05 -8.04277131e+05 -1.17082640e+06 | -5.64511921e+05 -8.04277131e+05 -1.17082640e+06 45 5.65590749e+05 8.03569912e+05 1.17160600e+06 | 5.65590749e+05 8.03569912e+05 1.17160600e+06 46 -6.35088422e+03 5.84874942e+03 6.88481899e+03 | -6.35088422e+03 5.84874942e+03 6.88481899e+03 47 -1.21145500e+05 -6.08616043e+04 8.48483472e+04 | -1.21145500e+05 -6.08616043e+04 8.48483472e+04 48 -3.61684369e+02 2.13454302e+02 1.54564571e+02 | -3.61684369e+02 2.13454302e+02 1.54564571e+02 49 1.04141696e+03 -1.09766887e+03 -9.12002156e+02 | 1.04141696e+03 -1.09766887e+03 -9.12002156e+02 50 1.49538600e+04 -1.44862410e+04 3.02601184e+04 | 1.49538600e+04 -1.44862410e+04 3.02601184e+04 51 2.51723814e+03 1.37102144e+03 2.01901916e+03 | 2.51723814e+03 1.37102144e+03 2.01901916e+03 52 -1.02755955e+05 5.93208011e+04 8.01369678e+04 | -1.02755955e+05 5.93208011e+04 8.01369678e+04 53 -8.55529334e+01 1.39429698e+01 4.17227572e+02 | -8.55529334e+01 1.39429698e+01 4.17227572e+02 54 -5.19285406e+03 -9.03451271e+02 -1.29179585e+02 | -5.19285406e+03 -9.03451271e+02 -1.29179585e+02 55 3.90357041e+03 1.84470320e+03 1.53382427e+03 | 3.90357041e+03 1.84470320e+03 1.53382427e+03 56 6.21938161e+03 2.78520198e+03 -6.49039495e+03 | 6.21938161e+03 2.78520198e+03 -6.49039495e+03 57 -2.74877314e+02 -1.69251851e+03 8.74142775e+02 | -2.74877314e+02 -1.69251851e+03 8.74142775e+02 58 8.45690909e+03 -1.02849842e+03 -4.87333708e+02 | 8.45690909e+03 -1.02849842e+03 -4.87333708e+02 59 1.00807662e+03 6.57146264e+02 2.04239732e+03 | 1.00807662e+03 6.57146264e+02 2.04239732e+03 60 1.21033641e+05 6.10732878e+04 -8.45365095e+04 | 1.21033641e+05 6.10732878e+04 -8.45365095e+04 61 1.19877530e+02 -2.30431530e+01 5.57751234e+01 | 1.19877530e+02 -2.30431530e+01 5.57751234e+01 62 -2.47250713e+03 -8.96831358e+02 -1.28334713e+03 | -2.47250713e+03 -8.96831358e+02 -1.28334713e+03 63 2.20843941e+03 1.20535866e+03 1.93413871e+03 | 2.20843941e+03 1.20535866e+03 1.93413871e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ra (Configuration in file "config-Ra.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [9, 25, 34, 22, 53, 39, 46, 40, 12, 0, 42, 32, 8, 38, 56, 27, 29, 51, 62, 55, 24, 26, 3, 37, 20, 1, 21, 15, 59, 16, 61, 36, 11, 48, 2, 47, 31, 23, 13, 5, 7, 58, 10, 60, 63, 52, 6, 35, 33, 54, 57, 17, 45, 4, 49, 19, 14, 50, 41, 28, 43, 30, 18, 44] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 20349874.409843445 V(r_1,...,r_N) = 20349874.409843396 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.95165415e+02 -1.23880671e+03 -1.36668336e+03 | -8.95165415e+02 -1.23880671e+03 -1.36668336e+03 1 9.19202376e+03 -1.90460366e+04 -1.83254611e+03 | 9.19202376e+03 -1.90460366e+04 -1.83254611e+03 2 -3.68212981e+03 3.09447088e+03 -3.08846727e+03 | -3.68212981e+03 3.09447088e+03 -3.08846727e+03 3 -6.30405459e+05 1.48926609e+05 -2.60260845e+05 | -6.30405459e+05 1.48926609e+05 -2.60260845e+05 4 -7.12437650e+04 -1.87616604e+05 -1.33387311e+05 | -7.12437650e+04 -1.87616604e+05 -1.33387311e+05 5 5.70032552e+04 2.24661899e+05 -1.06064878e+05 | 5.70032552e+04 2.24661899e+05 -1.06064878e+05 6 -1.03237962e+07 -6.12889325e+06 -1.28798529e+07 | -1.03237962e+07 -6.12889325e+06 -1.28798529e+07 7 1.03080362e+07 6.10060584e+06 1.28532135e+07 | 1.03080362e+07 6.10060584e+06 1.28532135e+07 8 2.95263979e+03 -3.69349279e+03 -1.19401698e+03 | 2.95263979e+03 -3.69349279e+03 -1.19401698e+03 9 -2.59120658e+06 -1.99174493e+06 2.95782292e+06 | -2.59120658e+06 -1.99174493e+06 2.95782292e+06 10 2.59812527e+06 1.99286941e+06 -2.98208260e+06 | 2.59812527e+06 1.99286941e+06 -2.98208260e+06 11 4.10966754e+06 -1.80383918e+06 -4.18899687e+06 | 4.10966754e+06 -1.80383918e+06 -4.18899687e+06 12 5.83205144e+02 -1.82793170e+04 1.14031221e+04 | 5.83205144e+02 -1.82793170e+04 1.14031221e+04 13 1.60845883e+07 -8.63039557e+06 -1.35667261e+07 | 1.60845883e+07 -8.63039557e+06 -1.35667261e+07 14 2.20690473e+05 -4.17378396e+05 5.59831546e+05 | 2.20690473e+05 -4.17378396e+05 5.59831546e+05 15 -4.67476406e+05 -1.90894930e+04 4.45384866e+05 | -4.67476406e+05 -1.90894930e+04 4.45384866e+05 16 -6.85259831e+06 -9.66030609e+06 -8.62565054e+06 | -6.85259831e+06 -9.66030609e+06 -8.62565054e+06 17 6.84169739e+06 9.63119385e+06 8.61910371e+06 | 6.84169739e+06 9.63119385e+06 8.61910371e+06 18 -1.62981930e+05 -1.40013899e+05 -2.14016416e+05 | -1.62981930e+05 -1.40013899e+05 -2.14016416e+05 19 -2.02848341e+04 3.42077031e+05 4.32499987e+04 | -2.02848341e+04 3.42077031e+05 4.32499987e+04 20 1.67457019e+04 8.85472149e+03 -1.08591325e+04 | 1.67457019e+04 8.85472149e+03 -1.08591325e+04 21 -5.38260074e+05 -6.16671604e+05 5.52024206e+05 | -5.38260074e+05 -6.16671604e+05 5.52024206e+05 22 -4.46915127e+05 -1.64508714e+04 -3.13839852e+05 | -4.46915127e+05 -1.64508714e+04 -3.13839852e+05 23 8.96808647e+04 3.68503611e+05 -3.91502573e+05 | 8.96808647e+04 3.68503611e+05 -3.91502573e+05 24 3.99746988e+05 2.77592011e+05 -2.98728922e+05 | 3.99746988e+05 2.77592011e+05 -2.98728922e+05 25 7.87525410e+06 -1.27841371e+07 -2.78280967e+07 | 7.87525410e+06 -1.27841371e+07 -2.78280967e+07 26 7.30999373e+04 6.45098782e+03 -6.23224114e+04 | 7.30999373e+04 6.45098782e+03 -6.23224114e+04 27 1.60224907e+03 1.83975856e+03 9.22088151e+02 | 1.60224907e+03 1.83975856e+03 9.22088151e+02 28 -3.80391126e+06 1.63383781e+06 3.55467399e+06 | -3.80391126e+06 1.63383781e+06 3.55467399e+06 29 1.90469692e+05 1.90833728e+05 1.57698577e+05 | 1.90469692e+05 1.90833728e+05 1.57698577e+05 30 -7.21258705e+06 1.32068349e+07 2.74652414e+07 | -7.21258705e+06 1.32068349e+07 2.74652414e+07 31 7.82043189e+03 2.22109728e+04 1.88436903e+04 | 7.82043189e+03 2.22109728e+04 1.88436903e+04 32 -8.75485290e+06 -3.11772619e+07 -2.28121297e+07 | -8.75485290e+06 -3.11772619e+07 -2.28121297e+07 33 8.74998337e+06 3.11726408e+07 2.27884715e+07 | 8.74998337e+06 3.11726408e+07 2.27884715e+07 34 -1.26885287e+05 1.07640886e+05 1.11582921e+05 | -1.26885287e+05 1.07640886e+05 1.11582921e+05 35 4.87295234e+06 -1.93288360e+06 -4.59948075e+06 | 4.87295234e+06 -1.93288360e+06 -4.59948075e+06 36 -2.50632328e+03 -1.95564746e+04 -2.05616939e+03 | -2.50632328e+03 -1.95564746e+04 -2.05616939e+03 37 8.16011537e+03 1.29688313e+04 9.60080641e+03 | 8.16011537e+03 1.29688313e+04 9.60080641e+03 38 -5.50388869e+03 7.92928882e+03 1.79084918e+04 | -5.50388869e+03 7.92928882e+03 1.79084918e+04 39 -3.26634711e+05 1.11094971e+04 3.62261680e+05 | -3.26634711e+05 1.11094971e+04 3.62261680e+05 40 1.39716450e+05 -1.58614973e+05 1.27817465e+05 | 1.39716450e+05 -1.58614973e+05 1.27817465e+05 41 -1.09304915e+03 -3.01899293e+04 -8.16783744e+04 | -1.09304915e+03 -3.01899293e+04 -8.16783744e+04 42 -1.60861508e+07 8.62570792e+06 1.35566216e+07 | -1.60861508e+07 8.62570792e+06 1.35566216e+07 43 6.36065240e+03 9.00895055e+03 5.38617753e+03 | 6.36065240e+03 9.00895055e+03 5.38617753e+03 44 -9.16216742e+03 -1.33550634e+04 -9.46440039e+03 | -9.16216742e+03 -1.33550634e+04 -9.46440039e+03 45 1.04277272e+04 9.41818036e+03 1.49972168e+04 | 1.04277272e+04 9.41818036e+03 1.49972168e+04 46 8.48993586e+05 -6.05731507e+06 -4.24152290e+06 | 8.48993586e+05 -6.05731507e+06 -4.24152290e+06 47 -8.83175861e+05 6.05629403e+06 4.36806009e+06 | -8.83175861e+05 6.05629403e+06 4.36806009e+06 48 -2.52787037e+04 2.90716774e+04 3.94986137e+04 | -2.52787037e+04 2.90716774e+04 3.94986137e+04 49 -6.94508825e+06 -7.85430886e+06 1.14102007e+07 | -6.94508825e+06 -7.85430886e+06 1.14102007e+07 50 7.02884557e+06 6.97416408e+06 -1.08951333e+07 | 7.02884557e+06 6.97416408e+06 -1.08951333e+07 51 2.69718705e+05 5.43372925e+05 1.92742419e+05 | 2.69718705e+05 5.43372925e+05 1.92742419e+05 52 -4.63232835e+06 1.86501010e+06 4.23721220e+06 | -4.63232835e+06 1.86501010e+06 4.23721220e+06 53 1.77700924e+04 2.95363839e+03 5.39782758e+04 | 1.77700924e+04 2.95363839e+03 5.39782758e+04 54 -5.65733088e+04 -2.15225631e+04 -9.91859360e+03 | -5.65733088e+04 -2.15225631e+04 -9.91859360e+03 55 4.31804897e+04 3.02137448e+04 2.49946397e+04 | 4.31804897e+04 3.02137448e+04 2.49946397e+04 56 5.00671069e+03 -7.76410177e+03 -3.49311082e+04 | 5.00671069e+03 -7.76410177e+03 -3.49311082e+04 57 -3.88101755e+05 2.61252604e+05 7.33542696e+04 | -3.88101755e+05 2.61252604e+05 7.33542696e+04 58 2.24837901e+05 1.07951510e+05 -2.54769338e+05 | 2.24837901e+05 1.07951510e+05 -2.54769338e+05 59 1.89626782e+04 2.81985859e+04 1.27946753e+04 | 1.89626782e+04 2.81985859e+04 1.27946753e+04 60 2.27770334e+05 -3.47680905e+05 1.73265917e+05 | 2.27770334e+05 -3.47680905e+05 1.73265917e+05 61 7.33855043e+03 5.20807184e+03 3.66117263e+03 | 7.33855043e+03 5.20807184e+03 3.66117263e+03 62 -7.39453926e+02 3.60649688e+04 -1.52831705e+04 | -7.39453926e+02 3.60649688e+04 -1.52831705e+04 63 3.33759783e+03 2.68020149e+03 2.41301630e+03 | 3.33759783e+03 2.68020149e+03 2.41301630e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rb (Configuration in file "config-Rb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [38, 49, 13, 8, 39, 47, 46, 53, 3, 51, 52, 57, 55, 2, 17, 45, 23, 14, 35, 21, 40, 19, 34, 16, 59, 50, 30, 43, 61, 56, 26, 41, 42, 36, 22, 18, 33, 63, 0, 4, 20, 31, 32, 27, 62, 15, 6, 5, 60, 1, 25, 9, 10, 7, 58, 12, 29, 11, 54, 24, 48, 28, 44, 37] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 5778545.054319852 V(r_1,...,r_N) = 5778545.054319844 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.07412590e+06 -3.21928220e+05 -2.14303383e+06 | -1.07412590e+06 -3.21928220e+05 -2.14303383e+06 1 1.00492714e+06 3.23689843e+05 2.08838879e+06 | 1.00492714e+06 3.23689843e+05 2.08838879e+06 2 1.89490126e+03 2.37248230e+03 -1.54515676e+03 | 1.89490126e+03 2.37248230e+03 -1.54515676e+03 3 2.93352363e+05 -9.30274664e+05 -1.11727587e+06 | 2.93352363e+05 -9.30274664e+05 -1.11727587e+06 4 6.55923379e+04 -1.42474328e+04 5.11178826e+04 | 6.55923379e+04 -1.42474328e+04 5.11178826e+04 5 -3.59959113e+06 -4.32039884e+06 5.73227242e+06 | -3.59959113e+06 -4.32039884e+06 5.73227242e+06 6 -6.72730843e+04 -4.08600919e+04 -7.46740073e+04 | -6.72730843e+04 -4.08600919e+04 -7.46740073e+04 7 5.72831872e+04 4.93565174e+04 6.98250670e+04 | 5.72831872e+04 4.93565174e+04 6.98250670e+04 8 -1.33969284e+03 -1.16736435e+03 -1.48102084e+03 | -1.33969284e+03 -1.16736435e+03 -1.48102084e+03 9 -5.81244269e+04 4.81792117e+04 -6.29355864e+04 | -5.81244269e+04 4.81792117e+04 -6.29355864e+04 10 3.39814403e+03 6.50695387e+03 -1.12034862e+04 | 3.39814403e+03 6.50695387e+03 -1.12034862e+04 11 3.64271767e+03 -3.10605425e+03 -2.33377826e+03 | 3.64271767e+03 -3.10605425e+03 -2.33377826e+03 12 5.47191241e+04 -6.27861432e+04 6.83573862e+04 | 5.47191241e+04 -6.27861432e+04 6.83573862e+04 13 8.12057193e+03 4.93450729e+03 3.31394816e+03 | 8.12057193e+03 4.93450729e+03 3.31394816e+03 14 3.60391411e+06 4.39698203e+06 -5.77287931e+06 | 3.60391411e+06 4.39698203e+06 -5.77287931e+06 15 -8.17036995e+05 1.29564572e+06 -2.06612670e+06 | -8.17036995e+05 1.29564572e+06 -2.06612670e+06 16 -5.81877347e+04 -7.31621429e+04 -2.62504033e+04 | -5.81877347e+04 -7.31621429e+04 -2.62504033e+04 17 6.11635311e+04 5.80877314e+04 1.62503382e+04 | 6.11635311e+04 5.80877314e+04 1.62503382e+04 18 -8.63744226e+03 5.39823536e+03 -3.76851566e+03 | -8.63744226e+03 5.39823536e+03 -3.76851566e+03 19 -4.39476206e+03 1.93747950e+04 -1.16564118e+04 | -4.39476206e+03 1.93747950e+04 -1.16564118e+04 20 -3.27808390e+05 9.61342096e+05 1.07852238e+06 | -3.27808390e+05 9.61342096e+05 1.07852238e+06 21 -5.72520126e+04 6.85146556e+04 -1.47984018e+04 | -5.72520126e+04 6.85146556e+04 -1.47984018e+04 22 -1.62991628e+04 5.95195270e+03 -4.86585922e+04 | -1.62991628e+04 5.95195270e+03 -4.86585922e+04 23 -6.32063248e+03 1.43088098e+04 3.92424053e+04 | -6.32063248e+03 1.43088098e+04 3.92424053e+04 24 -3.01295608e+04 -3.31620676e+04 -2.24651184e+04 | -3.01295608e+04 -3.31620676e+04 -2.24651184e+04 25 3.55880086e+04 2.20666646e+04 1.91385853e+04 | 3.55880086e+04 2.20666646e+04 1.91385853e+04 26 -1.84362657e+05 -1.52944365e+05 -3.33695655e+05 | -1.84362657e+05 -1.52944365e+05 -3.33695655e+05 27 1.87178663e+05 1.54934380e+05 3.32361165e+05 | 1.87178663e+05 1.54934380e+05 3.32361165e+05 28 -1.95373189e+04 4.86951647e+03 -2.52467590e+04 | -1.95373189e+04 4.86951647e+03 -2.52467590e+04 29 2.01150585e+04 1.11708368e+04 1.01186215e+04 | 2.01150585e+04 1.11708368e+04 1.01186215e+04 30 1.39399885e+04 -3.88344104e+03 3.16270431e+03 | 1.39399885e+04 -3.88344104e+03 3.16270431e+03 31 3.27044533e+03 3.34249284e+03 1.04849960e+03 | 3.27044533e+03 3.34249284e+03 1.04849960e+03 32 -5.50999900e+03 -4.72546468e+03 -9.56418919e+03 | -5.50999900e+03 -4.72546468e+03 -9.56418919e+03 33 2.26642967e+06 -3.21103890e+06 -5.26668228e+06 | 2.26642967e+06 -3.21103890e+06 -5.26668228e+06 34 1.64618537e+04 7.18282684e+03 -3.13399782e+03 | 1.64618537e+04 7.18282684e+03 -3.13399782e+03 35 2.75710930e+04 -8.52090749e+04 2.22839477e+04 | 2.75710930e+04 -8.52090749e+04 2.22839477e+04 36 -1.84221840e+05 -1.32475047e+05 -1.92101953e+04 | -1.84221840e+05 -1.32475047e+05 -1.92101953e+04 37 1.62832210e+05 7.40576915e+04 6.47545904e+04 | 1.62832210e+05 7.40576915e+04 6.47545904e+04 38 -2.27844347e+06 3.19477645e+06 5.27983637e+06 | -2.27844347e+06 3.19477645e+06 5.27983637e+06 39 3.73743876e+03 1.04176729e+04 7.75683244e+03 | 3.73743876e+03 1.04176729e+04 7.75683244e+03 40 2.84265543e+04 -1.07905842e+05 7.53895762e+04 | 2.84265543e+04 -1.07905842e+05 7.53895762e+04 41 -3.94781128e+04 1.26815218e+04 -5.00895577e+04 | -3.94781128e+04 1.26815218e+04 -5.00895577e+04 42 7.70853414e+05 -1.32119444e+06 1.96570676e+06 | 7.70853414e+05 -1.32119444e+06 1.96570676e+06 43 5.88256176e+04 1.28369521e+04 1.10085953e+05 | 5.88256176e+04 1.28369521e+04 1.10085953e+05 44 2.72034985e+04 -5.46128559e+04 2.28573026e+04 | 2.72034985e+04 -5.46128559e+04 2.28573026e+04 45 1.28796010e+04 2.84068628e+04 3.26131888e+04 | 1.28796010e+04 2.84068628e+04 3.26131888e+04 46 1.98850144e+04 5.51883625e+04 -4.59284612e+04 | 1.98850144e+04 5.51883625e+04 -4.59284612e+04 47 -5.43145875e+02 2.06199923e+03 2.61365994e+03 | -5.43145875e+02 2.06199923e+03 2.61365994e+03 48 -8.35366487e+02 -1.77227682e+03 -6.37407045e+02 | -8.35366487e+02 -1.77227682e+03 -6.37407045e+02 49 -9.46067220e+05 -1.09712941e+06 7.81879692e+05 | -9.46067220e+05 -1.09712941e+06 7.81879692e+05 50 8.37087825e+05 1.19846074e+06 -9.16040169e+05 | 8.37087825e+05 1.19846074e+06 -9.16040169e+05 51 -5.71178330e+03 5.53879523e+03 -3.76898785e+03 | -5.71178330e+03 5.53879523e+03 -3.76898785e+03 52 5.92769013e+04 -8.01955466e+04 1.43341583e+05 | 5.92769013e+04 -8.01955466e+04 1.43341583e+05 53 -1.68174607e+06 -1.59801981e+05 1.15371180e+06 | -1.68174607e+06 -1.59801981e+05 1.15371180e+06 54 -4.52636455e+04 1.63417080e+04 1.61813865e+04 | -4.52636455e+04 1.63417080e+04 1.61813865e+04 55 7.31403648e+02 1.37825871e+03 1.33260219e+03 | 7.31403648e+02 1.37825871e+03 1.33260219e+03 56 7.01172525e+04 -5.96530903e+04 -3.37714271e+04 | 7.01172525e+04 -5.96530903e+04 -3.37714271e+04 57 -9.12861474e+05 -6.55433359e+05 -2.60772870e+05 | -9.12861474e+05 -6.55433359e+05 -2.60772870e+05 58 -7.52718793e+06 -9.03449085e+06 -3.08037505e+06 | -7.52718793e+06 -9.03449085e+06 -3.08037505e+06 59 8.44574389e+06 9.68963849e+06 3.33356183e+06 | 8.44574389e+06 9.68963849e+06 3.33356183e+06 60 -4.15195380e+06 -2.31935480e+06 -7.00826107e+06 | -4.15195380e+06 -2.31935480e+06 -7.00826107e+06 61 4.15263329e+06 2.32311244e+06 7.01078670e+06 | 4.15263329e+06 2.32311244e+06 7.01078670e+06 62 1.72568273e+06 1.92951322e+05 -1.10382215e+06 | 1.72568273e+06 1.92951322e+05 -1.10382215e+06 63 5.76521129e+03 8.52235562e+02 4.27241984e+03 | 5.76521129e+03 8.52235562e+02 4.27241984e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Re (Configuration in file "config-Re.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [47, 27, 30, 6, 24, 11, 3, 19, 26, 35, 22, 5, 57, 42, 28, 60, 37, 40, 52, 7, 46, 62, 10, 59, 4, 41, 8, 1, 14, 55, 2, 39, 50, 34, 33, 9, 49, 16, 63, 31, 17, 25, 13, 56, 51, 48, 20, 0, 45, 36, 32, 44, 18, 58, 61, 29, 43, 12, 53, 23, 15, 54, 21, 38] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 2781697.3617187203 V(r_1,...,r_N) = 2781697.3617187194 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.61875676e+02 -1.90629192e+02 -3.40985242e+02 | -2.61875676e+02 -1.90629192e+02 -3.40985242e+02 1 8.54975095e+03 -8.53799703e+03 -9.23713628e+03 | 8.54975095e+03 -8.53799703e+03 -9.23713628e+03 2 -4.43633045e+01 4.44331392e+02 -6.83058503e+02 | -4.43633045e+01 4.44331392e+02 -6.83058503e+02 3 -3.40416792e+03 -1.49365610e+03 1.36955082e+03 | -3.40416792e+03 -1.49365610e+03 1.36955082e+03 4 1.58943077e+03 -1.81867985e+03 1.48767458e+03 | 1.58943077e+03 -1.81867985e+03 1.48767458e+03 5 -5.25569854e+03 -3.07476232e+03 2.25800901e+03 | -5.25569854e+03 -3.07476232e+03 2.25800901e+03 6 -1.01907806e+04 9.84306385e+03 8.55756572e+03 | -1.01907806e+04 9.84306385e+03 8.55756572e+03 7 1.46583494e+03 -1.09705183e+04 4.98905369e+03 | 1.46583494e+03 -1.09705183e+04 4.98905369e+03 8 -3.48327175e+02 -4.86801348e+02 -5.46583651e+02 | -3.48327175e+02 -4.86801348e+02 -5.46583651e+02 9 -2.85140922e+03 1.17282829e+03 -2.89760515e+03 | -2.85140922e+03 1.17282829e+03 -2.89760515e+03 10 -3.96066255e+05 -1.42019479e+05 -5.66264733e+05 | -3.96066255e+05 -1.42019479e+05 -5.66264733e+05 11 3.96045241e+05 1.41995248e+05 5.66276840e+05 | 3.96045241e+05 1.41995248e+05 5.66276840e+05 12 3.09716071e+03 -2.48667841e+03 1.85548321e+03 | 3.09716071e+03 -2.48667841e+03 1.85548321e+03 13 6.21746450e+01 -5.68687684e+01 5.91247044e+00 | 6.21746450e+01 -5.68687684e+01 5.91247044e+00 14 -1.21181286e+03 -4.26094704e+03 -1.86990354e+04 | -1.21181286e+03 -4.26094704e+03 -1.86990354e+04 15 -1.08881840e+05 4.62757542e+04 -4.91855232e+04 | -1.08881840e+05 4.62757542e+04 -4.91855232e+04 16 -2.20445706e+04 -2.18464122e+04 -2.22638906e+04 | -2.20445706e+04 -2.18464122e+04 -2.22638906e+04 17 1.24746947e+04 1.72444365e+04 2.20759163e+04 | 1.24746947e+04 1.72444365e+04 2.20759163e+04 18 -2.25138386e+05 -2.47873659e+05 -1.36726285e+05 | -2.25138386e+05 -2.47873659e+05 -1.36726285e+05 19 2.35888282e+05 2.52512418e+05 1.28622185e+05 | 2.35888282e+05 2.52512418e+05 1.28622185e+05 20 -5.53918884e+04 -8.78819996e+03 -2.06836867e+04 | -5.53918884e+04 -8.78819996e+03 -2.06836867e+04 21 5.22669616e+04 1.59464347e+04 1.61686400e+04 | 5.22669616e+04 1.59464347e+04 1.61686400e+04 22 -2.70913450e+03 1.50489662e+03 4.17638905e+03 | -2.70913450e+03 1.50489662e+03 4.17638905e+03 23 -2.64305320e+02 4.00490047e+02 -6.55418697e+02 | -2.64305320e+02 4.00490047e+02 -6.55418697e+02 24 3.71676981e+03 1.53824607e+03 -1.46120005e+03 | 3.71676981e+03 1.53824607e+03 -1.46120005e+03 25 6.69995925e+03 -4.48232814e+03 -4.66633028e+03 | 6.69995925e+03 -4.48232814e+03 -4.66633028e+03 26 -2.27609620e+02 -4.93899944e+02 -3.61811046e+02 | -2.27609620e+02 -4.93899944e+02 -3.61811046e+02 27 2.25584112e+02 4.75797375e+02 3.75346472e+02 | 2.25584112e+02 4.75797375e+02 3.75346472e+02 28 -5.89449008e+04 -8.77337101e+03 -3.86829833e+03 | -5.89449008e+04 -8.77337101e+03 -3.86829833e+03 29 5.95771472e+04 8.45896556e+03 4.21800721e+03 | 5.95771472e+04 8.45896556e+03 4.21800721e+03 30 -4.57239932e+03 7.57118254e+03 7.56295596e+03 | -4.57239932e+03 7.57118254e+03 7.56295596e+03 31 -9.57601382e+06 7.40596545e+06 -1.28856149e+07 | -9.57601382e+06 7.40596545e+06 -1.28856149e+07 32 -3.85103851e+02 -3.62000483e+02 -4.14553702e+02 | -3.85103851e+02 -3.62000483e+02 -4.14553702e+02 33 1.17197629e+02 7.94093213e+00 5.99204783e+02 | 1.17197629e+02 7.94093213e+00 5.99204783e+02 34 -2.10420852e+06 -1.91872729e+06 -1.13043523e+06 | -2.10420852e+06 -1.91872729e+06 -1.13043523e+06 35 1.83634152e+06 1.58491862e+06 1.34696609e+06 | 1.83634152e+06 1.58491862e+06 1.34696609e+06 36 4.61968720e+02 -1.79098416e+04 -1.13661912e+04 | 4.61968720e+02 -1.79098416e+04 -1.13661912e+04 37 -9.32705548e+02 1.74993566e+04 1.16493862e+04 | -9.32705548e+02 1.74993566e+04 1.16493862e+04 38 -5.47276613e+02 -8.34050220e+02 -3.81986584e+02 | -5.47276613e+02 -8.34050220e+02 -3.81986584e+02 39 -2.41259162e+03 -4.89794462e+02 3.53710898e+03 | -2.41259162e+03 -4.89794462e+02 3.53710898e+03 40 -2.02835427e+01 -3.87180156e+01 -4.44618943e+01 | -2.02835427e+01 -3.87180156e+01 -4.44618943e+01 41 1.79010463e+02 -7.08984954e+01 -7.56274107e+02 | 1.79010463e+02 -7.08984954e+01 -7.56274107e+02 42 1.16500879e+05 -3.84097914e+04 6.62866511e+04 | 1.16500879e+05 -3.84097914e+04 6.62866511e+04 43 1.03977176e+05 -4.74062698e+04 -1.89110819e+05 | 1.03977176e+05 -4.74062698e+04 -1.89110819e+05 44 -1.39045956e+06 -9.76200003e+05 -1.63932906e+06 | -1.39045956e+06 -9.76200003e+05 -1.63932906e+06 45 1.39087397e+06 9.75964191e+05 1.63957330e+06 | 1.39087397e+06 9.75964191e+05 1.63957330e+06 46 -1.25523753e+02 7.68360116e+02 2.93224859e+02 | -1.25523753e+02 7.68360116e+02 2.93224859e+02 47 -3.41776296e+06 -1.34451820e+06 2.48734757e+06 | -3.41776296e+06 -1.34451820e+06 2.48734757e+06 48 -1.34834353e+02 -1.17872300e+02 -1.46353132e+02 | -1.34834353e+02 -1.17872300e+02 -1.46353132e+02 49 -6.15435102e+03 4.10266550e+03 -2.83497536e+03 | -6.15435102e+03 4.10266550e+03 -2.83497536e+03 50 -3.40251107e+04 -2.36362902e+04 -6.57036060e+03 | -3.40251107e+04 -2.36362902e+04 -6.57036060e+03 51 3.58944837e+04 2.53133514e+04 6.26354819e+03 | 3.58944837e+04 2.53133514e+04 6.26354819e+03 52 4.99007108e+03 -6.61191818e+03 -1.69239460e+03 | 4.99007108e+03 -6.61191818e+03 -1.69239460e+03 53 2.05996401e+03 1.34517016e+03 2.92696244e+03 | 2.05996401e+03 1.34517016e+03 2.92696244e+03 54 -1.34193082e+04 -8.84871901e+03 -9.09114598e+03 | -1.34193082e+04 -8.84871901e+03 -9.09114598e+03 55 1.33168584e+04 8.97402421e+03 9.17793150e+03 | 1.33168584e+04 8.97402421e+03 9.17793150e+03 56 2.66555272e+05 3.33269826e+05 -2.16218969e+05 | 2.66555272e+05 3.33269826e+05 -2.16218969e+05 57 1.16410999e+04 -9.32640104e+03 -3.43562091e+04 | 1.16410999e+04 -9.32640104e+03 -3.43562091e+04 58 9.57445213e+06 -7.40648396e+06 1.28826577e+07 | 9.57445213e+06 -7.40648396e+06 1.28826577e+07 59 2.10076005e+03 1.12734054e+03 2.55094674e+03 | 2.10076005e+03 1.12734054e+03 2.55094674e+03 60 3.31157524e+06 1.39002105e+06 -2.29869779e+06 | 3.31157524e+06 1.39002105e+06 -2.29869779e+06 61 2.22383303e+03 2.03034076e+03 5.96863296e+02 | 2.22383303e+03 2.03034076e+03 5.96863296e+02 62 -1.05706985e+04 1.08625875e+04 3.51180238e+04 | -1.05706985e+04 1.08625875e+04 3.51180238e+04 63 6.19568364e+01 9.25401279e+01 5.92968692e+01 | 6.19568364e+01 9.25401279e+01 5.92968692e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rf (Configuration in file "config-Rf.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [38, 32, 23, 63, 48, 27, 49, 17, 61, 11, 22, 9, 13, 12, 39, 34, 54, 7, 57, 51, 56, 24, 10, 2, 21, 43, 35, 5, 37, 50, 46, 45, 1, 53, 15, 26, 60, 28, 0, 14, 62, 52, 59, 25, 47, 31, 30, 44, 4, 6, 29, 19, 41, 33, 16, 58, 20, 18, 55, 42, 36, 8, 40, 3] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 292863.3934536903 V(r_1,...,r_N) = 292863.39345369046 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.58758428e+03 -6.97261944e+03 -7.27732122e+03 | -1.58758428e+03 -6.97261944e+03 -7.27732122e+03 1 -9.00228990e+04 6.07246590e+04 -9.79312717e+04 | -9.00228990e+04 6.07246590e+04 -9.79312717e+04 2 -3.14985783e+04 -2.98970122e+04 -1.62042895e+04 | -3.14985783e+04 -2.98970122e+04 -1.62042895e+04 3 3.06813556e+04 3.02660731e+04 1.58516753e+04 | 3.06813556e+04 3.02660731e+04 1.58516753e+04 4 9.17955329e+04 -5.44248789e+04 1.04821668e+05 | 9.17955329e+04 -5.44248789e+04 1.04821668e+05 5 -1.52490959e+03 1.50308369e+03 -2.11111632e+03 | -1.52490959e+03 1.50308369e+03 -2.11111632e+03 6 -3.97773485e+02 4.36437008e+02 1.38601259e+02 | -3.97773485e+02 4.36437008e+02 1.38601259e+02 7 5.05215580e+04 -5.17740648e+04 -2.18097449e+04 | 5.05215580e+04 -5.17740648e+04 -2.18097449e+04 8 -2.43046232e+04 -4.58392643e+04 -3.50796324e+04 | -2.43046232e+04 -4.58392643e+04 -3.50796324e+04 9 2.47667601e+04 4.14944081e+04 3.14058964e+04 | 2.47667601e+04 4.14944081e+04 3.14058964e+04 10 -1.67156606e+03 -2.33288017e+03 -9.06535789e+02 | -1.67156606e+03 -2.33288017e+03 -9.06535789e+02 11 2.23700607e+03 2.87762443e+03 6.30105736e+02 | 2.23700607e+03 2.87762443e+03 6.30105736e+02 12 -2.92498443e+03 -1.67334085e+03 -3.68000092e+03 | -2.92498443e+03 -1.67334085e+03 -3.68000092e+03 13 3.57956638e+03 1.24422080e+03 4.17787303e+03 | 3.57956638e+03 1.24422080e+03 4.17787303e+03 14 -7.45378083e+02 3.54592814e+03 3.49674502e+03 | -7.45378083e+02 3.54592814e+03 3.49674502e+03 15 -1.51181573e+04 -7.83632214e+04 2.89565973e+04 | -1.51181573e+04 -7.83632214e+04 2.89565973e+04 16 -1.51968003e+01 -1.35222144e+02 -8.05942934e+01 | -1.51968003e+01 -1.35222144e+02 -8.05942934e+01 17 3.23394560e+04 -8.64741504e+04 -7.85483420e+04 | 3.23394560e+04 -8.64741504e+04 -7.85483420e+04 18 8.24091986e+03 1.76432161e+03 -1.75928580e+03 | 8.24091986e+03 1.76432161e+03 -1.75928580e+03 19 -7.26007914e+02 1.18315471e+03 -8.28975562e+02 | -7.26007914e+02 1.18315471e+03 -8.28975562e+02 20 -2.31216519e+03 -2.95440219e+03 -6.92004042e+02 | -2.31216519e+03 -2.95440219e+03 -6.92004042e+02 21 1.96243652e+03 3.01533092e+03 9.32316117e+02 | 1.96243652e+03 3.01533092e+03 9.32316117e+02 22 -4.15747596e+04 8.34903597e+04 7.92252351e+04 | -4.15747596e+04 8.34903597e+04 7.92252351e+04 23 8.71514213e+02 1.38190846e+03 7.98784161e+02 | 8.71514213e+02 1.38190846e+03 7.98784161e+02 24 -3.18600700e+02 -1.34364632e+02 -9.09324215e+02 | -3.18600700e+02 -1.34364632e+02 -9.09324215e+02 25 -4.35156416e+03 -5.38933557e+03 3.55150018e+03 | -4.35156416e+03 -5.38933557e+03 3.55150018e+03 26 5.60548954e+03 -9.62673541e+03 -9.54861226e+03 | 5.60548954e+03 -9.62673541e+03 -9.54861226e+03 27 2.16975396e+03 1.30905187e+04 3.30082835e+03 | 2.16975396e+03 1.30905187e+04 3.30082835e+03 28 4.36223050e+04 5.30151251e+04 -4.22335855e+04 | 4.36223050e+04 5.30151251e+04 -4.22335855e+04 29 4.33553563e+02 5.96418698e+02 -1.01920287e+02 | 4.33553563e+02 5.96418698e+02 -1.01920287e+02 30 -1.58090152e+03 2.21991894e+03 2.77899411e+03 | -1.58090152e+03 2.21991894e+03 2.77899411e+03 31 1.30453250e+02 1.20913348e+02 -1.61280916e+02 | 1.30453250e+02 1.20913348e+02 -1.61280916e+02 32 -2.01944329e+04 -7.09307545e+03 -9.42340918e+03 | -2.01944329e+04 -7.09307545e+03 -9.42340918e+03 33 7.65883519e+03 6.54685698e+03 -7.01730845e+02 | 7.65883519e+03 6.54685698e+03 -7.01730845e+02 34 3.62489612e+03 4.35573441e+03 -3.92622783e+03 | 3.62489612e+03 4.35573441e+03 -3.92622783e+03 35 5.06502420e+04 -4.68349887e+04 -2.57319715e+04 | 5.06502420e+04 -4.68349887e+04 -2.57319715e+04 36 4.97647855e+03 -9.21423107e+03 3.39360942e+03 | 4.97647855e+03 -9.21423107e+03 3.39360942e+03 37 7.31449274e+03 -4.97643561e+02 8.28584507e+03 | 7.31449274e+03 -4.97643561e+02 8.28584507e+03 38 -4.87657916e+03 4.61866841e+03 2.90199816e+03 | -4.87657916e+03 4.61866841e+03 2.90199816e+03 39 4.46162155e+02 4.61461554e+02 8.32493757e+02 | 4.46162155e+02 4.61461554e+02 8.32493757e+02 40 -3.09713208e+03 -5.12207018e+03 -5.93713218e+02 | -3.09713208e+03 -5.12207018e+03 -5.93713218e+02 41 -1.71554156e+04 -1.28490555e+04 7.33512715e+03 | -1.71554156e+04 -1.28490555e+04 7.33512715e+03 42 2.09126435e+04 1.45889416e+04 -5.62315791e+03 | 2.09126435e+04 1.45889416e+04 -5.62315791e+03 43 1.55542286e+03 1.43261977e+03 4.53736802e+02 | 1.55542286e+03 1.43261977e+03 4.53736802e+02 44 1.04331289e+01 -7.02903802e+01 6.87949097e+00 | 1.04331289e+01 -7.02903802e+01 6.87949097e+00 45 1.26330733e+01 3.84065598e+01 3.10416930e+01 | 1.26330733e+01 3.84065598e+01 3.10416930e+01 46 7.29710522e+02 7.82547814e+02 -4.99145234e+02 | 7.29710522e+02 7.82547814e+02 -4.99145234e+02 47 -7.83397014e+05 4.62000891e+05 7.51212999e+05 | -7.83397014e+05 4.62000891e+05 7.51212999e+05 48 -5.12246247e+04 5.14652641e+04 2.24514576e+04 | -5.12246247e+04 5.14652641e+04 2.24514576e+04 49 -1.89272850e+05 1.05466791e+05 -1.44353871e+05 | -1.89272850e+05 1.05466791e+05 -1.44353871e+05 50 -2.21851910e+02 5.13943875e+02 -5.88076487e+02 | -2.21851910e+02 5.13943875e+02 -5.88076487e+02 51 -3.77001601e+04 4.99476845e+04 -1.02183887e+05 | -3.77001601e+04 4.99476845e+04 -1.02183887e+05 52 1.39311906e+05 -6.02935484e+04 1.69595550e+05 | 1.39311906e+05 -6.02935484e+04 1.69595550e+05 53 4.90399506e+01 9.61130543e+01 3.88988590e+02 | 4.90399506e+01 9.61130543e+01 3.88988590e+02 54 -1.22352407e+03 8.42261774e+02 4.62835108e+02 | -1.22352407e+03 8.42261774e+02 4.62835108e+02 55 7.19357767e+01 8.97732336e+01 7.88024978e+01 | 7.19357767e+01 8.97732336e+01 7.88024978e+01 56 -2.83867012e+04 2.42248026e+04 1.40543423e+04 | -2.83867012e+04 2.42248026e+04 1.40543423e+04 57 -5.70145464e+02 -1.74230236e+02 7.10319075e+01 | -5.70145464e+02 -1.74230236e+02 7.10319075e+01 58 -2.04424244e+04 -1.00238980e+04 -3.41888412e+04 | -2.04424244e+04 -1.00238980e+04 -3.41888412e+04 59 2.10316639e+04 1.07819783e+04 3.40665275e+04 | 2.10316639e+04 1.07819783e+04 3.40665275e+04 60 7.81000671e+05 -4.63785904e+05 -7.51735739e+05 | 7.81000671e+05 -4.63785904e+05 -7.51735739e+05 61 2.02918219e+03 1.34258683e+03 1.26445721e+03 | 2.02918219e+03 1.34258683e+03 1.26445721e+03 62 3.59840764e+04 -5.09915755e+04 1.00828458e+05 | 3.59840764e+04 -5.09915755e+04 1.00828458e+05 63 2.11041911e+03 1.37427171e+03 1.63060517e+03 | 2.11041911e+03 1.37427171e+03 1.63060517e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rg (Configuration in file "config-Rg.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [12, 53, 28, 34, 41, 21, 17, 59, 43, 52, 11, 10, 0, 50, 40, 38, 36, 6, 44, 46, 24, 5, 30, 63, 20, 45, 35, 49, 2, 60, 22, 56, 42, 51, 3, 26, 16, 47, 15, 57, 14, 4, 32, 8, 18, 25, 19, 37, 61, 27, 13, 33, 9, 1, 55, 54, 31, 39, 62, 7, 29, 48, 58, 23] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 3770.596207190389 V(r_1,...,r_N) = 3770.596207190385 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.59742161e-01 1.15062218e+00 1.14589616e+00 | 8.59742161e-01 1.15062218e+00 1.14589616e+00 1 7.04913190e+02 -6.93666500e+02 -2.87203219e+01 | 7.04913190e+02 -6.93666500e+02 -2.87203219e+01 2 4.22883925e+00 8.93681891e+00 -5.76870009e+00 | 4.22883925e+00 8.93681891e+00 -5.76870009e+00 3 -6.82119653e+00 7.83819750e+00 -6.37538212e+00 | -6.82119653e+00 7.83819750e+00 -6.37538212e+00 4 -2.65584844e+01 -6.77663721e+01 -1.15809931e+02 | -2.65584844e+01 -6.77663721e+01 -1.15809931e+02 5 -2.56971725e+01 5.07286648e+01 1.52061786e+02 | -2.56971725e+01 5.07286648e+01 1.52061786e+02 6 -7.01946857e+02 6.89853990e+02 3.88106391e+01 | -7.01946857e+02 6.89853990e+02 3.88106391e+01 7 1.69521826e+02 -2.15251329e+02 -2.42382025e+02 | 1.69521826e+02 -2.15251329e+02 -2.42382025e+02 8 1.24320083e+00 2.49046527e+00 4.56745374e+00 | 1.24320083e+00 2.49046527e+00 4.56745374e+00 9 -5.02789246e+03 5.18838362e+03 -3.47726949e+03 | -5.02789246e+03 5.18838362e+03 -3.47726949e+03 10 1.03747526e+01 1.52869027e+01 -1.70467908e+01 | 1.03747526e+01 1.52869027e+01 -1.70467908e+01 11 3.55533793e+02 -2.95631446e+02 -3.40229334e+02 | 3.55533793e+02 -2.95631446e+02 -3.40229334e+02 12 5.03443401e+03 -5.21605388e+03 3.47776407e+03 | 5.03443401e+03 -5.21605388e+03 3.47776407e+03 13 8.28335349e+01 -6.72773287e+01 -8.30857512e+01 | 8.28335349e+01 -6.72773287e+01 -8.30857512e+01 14 4.32489016e+01 1.69167921e+01 -9.27435591e+00 | 4.32489016e+01 1.69167921e+01 -9.27435591e+00 15 -3.02644370e+01 -4.20301873e+01 -1.43927797e+01 | -3.02644370e+01 -4.20301873e+01 -1.43927797e+01 16 4.28052320e+00 6.63039684e-01 5.21724765e+00 | 4.28052320e+00 6.63039684e-01 5.21724765e+00 17 1.90889530e+03 -1.70648838e+03 1.51137730e+02 | 1.90889530e+03 -1.70648838e+03 1.51137730e+02 18 4.34553221e+02 1.10259721e+02 -8.92689572e+02 | 4.34553221e+02 1.10259721e+02 -8.92689572e+02 19 -9.68056029e+00 6.97364951e-01 -5.84238766e+00 | -9.68056029e+00 6.97364951e-01 -5.84238766e+00 20 -5.04192983e+02 -9.65737193e+02 -6.47688564e+02 | -5.04192983e+02 -9.65737193e+02 -6.47688564e+02 21 6.38310326e+02 8.88068149e+02 6.01853594e+02 | 6.38310326e+02 8.88068149e+02 6.01853594e+02 22 -2.34417753e+03 1.59644377e+03 7.42697610e+02 | -2.34417753e+03 1.59644377e+03 7.42697610e+02 23 -4.34624992e+02 1.10032326e+03 -6.21296123e+02 | -4.34624992e+02 1.10032326e+03 -6.21296123e+02 24 -9.16568172e+00 -8.01521438e+00 -5.55199588e+00 | -9.16568172e+00 -8.01521438e+00 -5.55199588e+00 25 1.21069499e+01 7.24227020e+00 3.70128467e+00 | 1.21069499e+01 7.24227020e+00 3.70128467e+00 26 -1.24378360e+02 -9.40551505e+01 -1.08891764e+02 | -1.24378360e+02 -9.40551505e+01 -1.08891764e+02 27 1.21599702e+02 9.02585525e+01 1.12557233e+02 | 1.21599702e+02 9.02585525e+01 1.12557233e+02 28 -5.06637966e+02 -1.64377741e+02 1.73018460e+02 | -5.06637966e+02 -1.64377741e+02 1.73018460e+02 29 1.80987065e+02 4.85388615e+02 1.43423234e+02 | 1.80987065e+02 4.85388615e+02 1.43423234e+02 30 -2.11701820e+02 -4.12639139e+02 -4.61292470e+02 | -2.11701820e+02 -4.12639139e+02 -4.61292470e+02 31 2.18047415e+02 4.13462007e+02 4.57232294e+02 | 2.18047415e+02 4.13462007e+02 4.57232294e+02 32 -2.08422330e+02 -1.02713222e+02 -1.62467511e+02 | -2.08422330e+02 -1.02713222e+02 -1.62467511e+02 33 -1.27557526e+03 1.90530032e+03 -2.66400759e+03 | -1.27557526e+03 1.90530032e+03 -2.66400759e+03 34 -6.19196768e+02 -4.25494597e+02 -3.40955432e+02 | -6.19196768e+02 -4.25494597e+02 -3.40955432e+02 35 -6.21285453e+02 1.19103989e+03 -2.26344285e+02 | -6.21285453e+02 1.19103989e+03 -2.26344285e+02 36 1.38140929e+03 -1.87169616e+03 2.71942122e+03 | 1.38140929e+03 -1.87169616e+03 2.71942122e+03 37 1.01867659e+02 7.36592009e+01 1.04716755e+02 | 1.01867659e+02 7.36592009e+01 1.04716755e+02 38 -1.47146412e+02 -1.08949554e+02 -1.64595097e+02 | -1.47146412e+02 -1.08949554e+02 -1.64595097e+02 39 1.44756193e+02 9.35041159e+01 1.65249420e+02 | 1.44756193e+02 9.35041159e+01 1.65249420e+02 40 -6.42401769e+00 -5.11327509e+00 -9.51360846e+00 | -6.42401769e+00 -5.11327509e+00 -9.51360846e+00 41 -4.15847112e+02 2.30751385e+02 -1.77008631e+02 | -4.15847112e+02 2.30751385e+02 -1.77008631e+02 42 -9.09668664e+01 7.00458190e+01 8.26817032e+01 | -9.09668664e+01 7.00458190e+01 8.26817032e+01 43 7.06720505e+02 -1.22207404e+03 -1.04039973e+03 | 7.06720505e+02 -1.22207404e+03 -1.04039973e+03 44 4.72787259e+02 -3.08660424e+02 1.64101039e+02 | 4.72787259e+02 -3.08660424e+02 1.64101039e+02 45 -1.96498320e+00 5.97305831e-01 -1.84143946e+00 | -1.96498320e+00 5.97305831e-01 -1.84143946e+00 46 1.17935025e+03 -6.80838691e+02 5.63042661e+02 | 1.17935025e+03 -6.80838691e+02 5.63042661e+02 47 1.30622790e+01 1.47559920e+01 2.18030407e+01 | 1.30622790e+01 1.47559920e+01 2.18030407e+01 48 -1.71717442e+02 2.04757921e+02 2.32733673e+02 | -1.71717442e+02 2.04757921e+02 2.32733673e+02 49 -5.02165676e+02 -9.65950409e+02 1.15059714e+03 | -5.02165676e+02 -9.65950409e+02 1.15059714e+03 50 1.17931954e+03 -4.25986849e+02 -8.94382410e+02 | 1.17931954e+03 -4.25986849e+02 -8.94382410e+02 51 3.18504311e+00 2.30451094e+00 6.91273717e+00 | 3.18504311e+00 2.30451094e+00 6.91273717e+00 52 -1.60836498e+02 -7.61071724e+01 -6.98827345e+01 | -1.60836498e+02 -7.61071724e+01 -6.98827345e+01 53 -4.75914912e+02 -1.59688161e+03 2.16571373e+03 | -4.75914912e+02 -1.59688161e+03 2.16571373e+03 54 -3.96747177e+02 3.55681693e+02 4.20816733e+02 | -3.96747177e+02 3.55681693e+02 4.20816733e+02 55 4.87506534e+00 4.70085517e+00 5.98936945e+00 | 4.87506534e+00 4.70085517e+00 5.98936945e+00 56 -3.62777695e+01 -5.46051739e+01 -1.74876498e+01 | -3.62777695e+01 -5.46051739e+01 -1.74876498e+01 57 3.93998692e+01 7.82542801e+01 2.04879821e+01 | 3.93998692e+01 7.82542801e+01 2.04879821e+01 58 2.40176970e+01 -5.34673411e+00 7.90967096e+00 | 2.40176970e+01 -5.34673411e+00 7.90967096e+00 59 -1.39755207e+00 9.35040630e+00 -1.19733737e+01 | -1.39755207e+00 9.35040630e+00 -1.19733737e+01 60 -8.64918745e+02 1.03941749e+03 8.98340723e+02 | -8.64918745e+02 1.03941749e+03 8.98340723e+02 61 1.68650620e+02 1.58380878e+02 1.62653397e+02 | 1.68650620e+02 1.58380878e+02 1.62653397e+02 62 6.16286309e+02 1.69648241e+03 -2.09092260e+03 | 6.16286309e+02 1.69648241e+03 -2.09092260e+03 63 -1.11439654e+00 -3.96951257e+00 -2.96970624e+00 | -1.11439654e+00 -3.96951257e+00 -2.96970624e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rh (Configuration in file "config-Rh.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [59, 4, 51, 18, 1, 50, 32, 54, 61, 19, 23, 57, 39, 58, 15, 14, 34, 33, 3, 9, 31, 40, 35, 10, 60, 56, 52, 48, 45, 41, 47, 20, 6, 17, 16, 22, 62, 44, 43, 12, 21, 29, 46, 38, 37, 28, 42, 30, 27, 53, 5, 2, 26, 49, 7, 63, 25, 11, 13, 0, 24, 8, 36, 55] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 345103.9838989535 V(r_1,...,r_N) = 345103.9838989531 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.24802382e+00 -2.63679142e+01 -1.17168072e+01 | -6.24802382e+00 -2.63679142e+01 -1.17168072e+01 1 2.15075534e+02 -2.77010907e+02 -2.96231721e+02 | 2.15075534e+02 -2.77010907e+02 -2.96231721e+02 2 3.45022474e+01 4.35627773e+00 -6.90542598e+01 | 3.45022474e+01 4.35627773e+00 -6.90542598e+01 3 -3.69504441e+02 5.44335295e+02 -8.33559347e+01 | -3.69504441e+02 5.44335295e+02 -8.33559347e+01 4 7.15032099e+00 -1.13967714e+01 1.64553547e+01 | 7.15032099e+00 -1.13967714e+01 1.64553547e+01 5 -3.04127009e+04 5.06147902e+04 -8.33839009e+04 | -3.04127009e+04 5.06147902e+04 -8.33839009e+04 6 -5.55788498e+02 1.91064683e+02 1.58713029e+02 | -5.55788498e+02 1.91064683e+02 1.58713029e+02 7 2.72551460e+02 -5.99499485e+02 2.55028754e+01 | 2.72551460e+02 -5.99499485e+02 2.55028754e+01 8 -9.49594084e+00 -5.91000508e-01 -4.95256716e+00 | -9.49594084e+00 -5.91000508e-01 -4.95256716e+00 9 3.84379533e+02 -5.12988924e+02 2.64680416e+01 | 3.84379533e+02 -5.12988924e+02 2.64680416e+01 10 -6.22281349e+04 -5.60063799e+04 -2.64380405e+04 | -6.22281349e+04 -5.60063799e+04 -2.64380405e+04 11 6.23734840e+04 5.62913606e+04 2.60308002e+04 | 6.23734840e+04 5.62913606e+04 2.60308002e+04 12 -4.72857759e+02 -1.29332511e+03 -1.32127248e+03 | -4.72857759e+02 -1.29332511e+03 -1.32127248e+03 13 5.28243544e+05 -1.49304406e+06 -1.01505827e+06 | 5.28243544e+05 -1.49304406e+06 -1.01505827e+06 14 -2.63212145e+02 1.45131563e+01 7.64364212e+01 | -2.63212145e+02 1.45131563e+01 7.64364212e+01 15 -5.22263700e+02 3.33438369e+02 -2.13518094e+02 | -5.22263700e+02 3.33438369e+02 -2.13518094e+02 16 -2.15819431e+00 4.01726911e+01 -5.13544066e+01 | -2.15819431e+00 4.01726911e+01 -5.13544066e+01 17 6.15181380e+02 9.71334442e+02 -1.16239776e+03 | 6.15181380e+02 9.71334442e+02 -1.16239776e+03 18 5.08742511e+00 1.77831926e+02 -3.98775246e+02 | 5.08742511e+00 1.77831926e+02 -3.98775246e+02 19 3.02893402e+01 1.40513215e+01 1.90569674e+01 | 3.02893402e+01 1.40513215e+01 1.90569674e+01 20 -2.50894648e+03 -1.41419365e+03 4.57039272e+02 | -2.50894648e+03 -1.41419365e+03 4.57039272e+02 21 1.85048239e+03 9.25320141e+02 6.59393088e+02 | 1.85048239e+03 9.25320141e+02 6.59393088e+02 22 -1.87887740e+02 1.19648948e+02 -5.37943665e+00 | -1.87887740e+02 1.19648948e+02 -5.37943665e+00 23 -1.62327402e+01 1.43227447e+01 -2.63143761e+01 | -1.62327402e+01 1.43227447e+01 -2.63143761e+01 24 -6.30851877e+02 -2.84996897e+02 -3.70653744e+02 | -6.30851877e+02 -2.84996897e+02 -3.70653744e+02 25 6.44662710e+02 3.19487939e+02 3.45788364e+02 | 6.44662710e+02 3.19487939e+02 3.45788364e+02 26 -2.46543371e+02 -5.94784805e+02 -1.00603105e+03 | -2.46543371e+02 -5.94784805e+02 -1.00603105e+03 27 2.41564856e+02 5.89400322e+02 1.01083435e+03 | 2.41564856e+02 5.89400322e+02 1.01083435e+03 28 -3.43106073e+01 -3.37541193e+02 -3.15472152e+01 | -3.43106073e+01 -3.37541193e+02 -3.15472152e+01 29 1.31559616e+05 -5.74302401e+04 -1.38580684e+05 | 1.31559616e+05 -5.74302401e+04 -1.38580684e+05 30 -1.07932079e+03 -1.16240098e+03 -1.33612757e+03 | -1.07932079e+03 -1.16240098e+03 -1.33612757e+03 31 8.55020079e+02 1.62268132e+03 1.24070681e+03 | 8.55020079e+02 1.62268132e+03 1.24070681e+03 32 -1.94737899e+05 -2.98075944e+04 -1.77537191e+05 | -1.94737899e+05 -2.98075944e+04 -1.77537191e+05 33 1.94734950e+05 2.97970788e+04 1.77528749e+05 | 1.94734950e+05 2.97970788e+04 1.77528749e+05 34 -6.64015261e+01 -1.93683688e+02 2.01643628e+02 | -6.64015261e+01 -1.93683688e+02 2.01643628e+02 35 -1.22319220e+02 3.94604014e+02 -5.26244033e+01 | -1.22319220e+02 3.94604014e+02 -5.26244033e+01 36 -3.87802458e+04 -3.43406596e+04 -1.49438131e+03 | -3.87802458e+04 -3.43406596e+04 -1.49438131e+03 37 -3.41319808e+04 -2.44134243e+04 3.70118723e+04 | -3.41319808e+04 -2.44134243e+04 3.70118723e+04 38 -9.80524900e+01 -1.32163913e+02 -1.05836519e+02 | -9.80524900e+01 -1.32163913e+02 -1.05836519e+02 39 -2.40618073e+01 3.02086772e+01 1.75684453e+02 | -2.40618073e+01 3.02086772e+01 1.75684453e+02 40 3.03291786e+04 -5.08216348e+04 8.35866191e+04 | 3.03291786e+04 -5.08216348e+04 8.35866191e+04 41 6.48599079e+02 -1.39175135e+02 -1.13376989e+03 | 6.48599079e+02 -1.39175135e+02 -1.13376989e+03 42 -5.27106750e+05 1.49376829e+06 1.01668524e+06 | -5.27106750e+05 1.49376829e+06 1.01668524e+06 43 4.57095897e+02 -9.43812880e+02 -6.32178510e+02 | 4.57095897e+02 -9.43812880e+02 -6.32178510e+02 44 -6.98924429e+02 -1.09353716e+03 -7.13435313e+02 | -6.98924429e+02 -1.09353716e+03 -7.13435313e+02 45 1.06315985e+03 9.00054567e+02 1.03241944e+03 | 1.06315985e+03 9.00054567e+02 1.03241944e+03 46 7.20945700e+04 5.86347711e+04 -3.44691749e+04 | 7.20945700e+04 5.86347711e+04 -3.44691749e+04 47 2.61423777e+01 3.43787796e+01 1.50802340e+01 | 2.61423777e+01 3.43787796e+01 1.50802340e+01 48 -5.79714769e+02 -5.24674185e+02 -3.30758371e+02 | -5.79714769e+02 -5.24674185e+02 -3.30758371e+02 49 7.15282872e+02 1.28511070e+02 -2.15271036e+02 | 7.15282872e+02 1.28511070e+02 -2.15271036e+02 50 -3.03876022e+03 -6.29094788e+03 -1.36470014e+03 | -3.03876022e+03 -6.29094788e+03 -1.36470014e+03 51 3.06641456e+03 6.39426011e+03 1.48188835e+03 | 3.06641456e+03 6.39426011e+03 1.48188835e+03 52 -2.27992813e+03 -2.99331912e+03 -1.08946591e+03 | -2.27992813e+03 -2.99331912e+03 -1.08946591e+03 53 -5.83402729e+05 -3.53385780e+05 3.17112461e+05 | -5.83402729e+05 -3.53385780e+05 3.17112461e+05 54 -9.09835136e+02 -1.77113066e+03 -9.52432602e+02 | -9.09835136e+02 -1.77113066e+03 -9.52432602e+02 55 6.88550505e+02 2.13624111e+03 1.55609657e+03 | 6.88550505e+02 2.13624111e+03 1.55609657e+03 56 2.36591051e+02 -1.20362925e+02 2.43768706e+01 | 2.36591051e+02 -1.20362925e+02 2.43768706e+01 57 2.31885565e+02 -5.48671573e+01 -1.75746575e+02 | 2.31885565e+02 -5.48671573e+01 -1.75746575e+02 58 -1.31215575e+05 5.74693404e+04 1.38665225e+05 | -1.31215575e+05 5.74693404e+04 1.38665225e+05 59 2.79890759e+00 -8.48325373e-01 -1.38440159e+01 | 2.79890759e+00 -8.48325373e-01 -1.38440159e+01 60 -1.52293021e+03 -1.93757929e+02 -1.14406002e+03 | -1.52293021e+03 -1.93757929e+02 -1.14406002e+03 61 1.07037119e+03 1.20373750e+03 1.81618229e+03 | 1.07037119e+03 1.20373750e+03 1.81618229e+03 62 5.85403697e+05 3.56411673e+05 -3.15747336e+05 | 5.85403697e+05 3.56411673e+05 -3.15747336e+05 63 1.60686355e+02 1.25891260e+02 6.10570417e+01 | 1.60686355e+02 1.25891260e+02 6.10570417e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rn (Configuration in file "config-Rn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [62, 36, 20, 19, 17, 8, 37, 53, 5, 63, 24, 28, 61, 18, 25, 60, 49, 4, 13, 3, 2, 40, 54, 44, 10, 14, 55, 48, 11, 57, 58, 42, 50, 34, 33, 38, 1, 6, 35, 52, 21, 59, 31, 46, 23, 51, 43, 56, 27, 16, 32, 45, 39, 7, 22, 26, 47, 29, 30, 41, 15, 12, 0, 9] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 33695.92500631263 V(r_1,...,r_N) = 33695.9250063127 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.22481952e+00 -1.70193151e+00 -1.70185969e+00 | -1.22481952e+00 -1.70193151e+00 -1.70185969e+00 1 5.53636672e+00 -5.24994242e+01 -4.45321519e+01 | 5.53636672e+00 -5.24994242e+01 -4.45321519e+01 2 5.10447848e+00 4.01652473e+00 -9.58797532e+00 | 5.10447848e+00 4.01652473e+00 -9.58797532e+00 3 -5.06559574e+04 -8.62251844e+04 1.00969359e+05 | -5.06559574e+04 -8.62251844e+04 1.00969359e+05 4 1.47631765e+00 -1.68987680e+00 1.53369623e+00 | 1.47631765e+00 -1.68987680e+00 1.53369623e+00 5 1.18062399e+01 1.23775539e+01 -1.91273080e+01 | 1.18062399e+01 1.23775539e+01 -1.91273080e+01 6 -7.44203575e+01 -8.59102362e+02 -1.03718492e+03 | -7.44203575e+01 -8.59102362e+02 -1.03718492e+03 7 1.99316572e+02 6.35614409e+02 1.02107633e+03 | 1.99316572e+02 6.35614409e+02 1.02107633e+03 8 -3.28990501e+00 -1.13421484e+00 -8.15209447e-01 | -3.28990501e+00 -1.13421484e+00 -8.15209447e-01 9 -3.71168764e+01 1.87824197e+01 -6.93335742e+01 | -3.71168764e+01 1.87824197e+01 -6.93335742e+01 10 1.21303901e+00 1.09728696e+01 -7.09617503e+00 | 1.21303901e+00 1.09728696e+01 -7.09617503e+00 11 -6.00424341e-02 -3.40555135e-02 1.65694696e-02 | -6.00424341e-02 -3.40555135e-02 1.65694696e-02 12 3.41194424e+01 -3.10930163e+01 7.23885947e+01 | 3.41194424e+01 -3.10930163e+01 7.23885947e+01 13 1.19090759e+01 -3.37646006e+00 2.79452842e+00 | 1.19090759e+01 -3.37646006e+00 2.79452842e+00 14 2.34530224e+01 -1.17817332e+02 7.18328400e+01 | 2.34530224e+01 -1.17817332e+02 7.18328400e+01 15 4.84878163e+02 3.40423385e+01 -5.02052906e+02 | 4.84878163e+02 3.40423385e+01 -5.02052906e+02 16 -2.45469054e+03 -7.98487020e+03 -3.13032447e+03 | -2.45469054e+03 -7.98487020e+03 -3.13032447e+03 17 2.45486246e+03 7.98464330e+03 3.13031104e+03 | 2.45486246e+03 7.98464330e+03 3.13031104e+03 18 -4.51804103e-01 -4.54608583e-01 -4.65031865e-01 | -4.51804103e-01 -4.54608583e-01 -4.65031865e-01 19 -7.41235410e-02 7.10334461e-01 5.88527107e-02 | -7.41235410e-02 7.10334461e-01 5.88527107e-02 20 -1.06351782e+01 3.35467764e+00 1.18490117e+01 | -1.06351782e+01 3.35467764e+00 1.18490117e+01 21 1.15815948e+01 -7.20285772e+00 1.31066997e-01 | 1.15815948e+01 -7.20285772e+00 1.31066997e-01 22 -2.82935256e+01 -5.92633680e+00 -6.81738885e+00 | -2.82935256e+01 -5.92633680e+00 -6.81738885e+00 23 -1.29325198e+01 5.52582504e+01 -5.33957538e+01 | -1.29325198e+01 5.52582504e+01 -5.33957538e+01 24 5.06379044e+04 8.63360437e+04 -1.01056535e+05 | 5.06379044e+04 8.63360437e+04 -1.01056535e+05 25 -1.77008198e+01 3.74121782e+00 -1.94143195e+01 | -1.77008198e+01 3.74121782e+00 -1.94143195e+01 26 -5.28265472e-02 4.94839490e-01 -4.06405032e-01 | -5.28265472e-02 4.94839490e-01 -4.06405032e-01 27 1.28055499e-01 5.94398929e-02 1.18492840e-01 | 1.28055499e-01 5.94398929e-02 1.18492840e-01 28 -7.24496199e+01 -6.14426311e+01 -1.70271482e+01 | -7.24496199e+01 -6.14426311e+01 -1.70271482e+01 29 9.75612813e+01 6.13825045e+01 3.82253756e+01 | 9.75612813e+01 6.13825045e+01 3.82253756e+01 30 -8.48872999e+04 -2.05496499e+05 -1.19197691e+05 | -8.48872999e+04 -2.05496499e+05 -1.19197691e+05 31 8.48888083e+04 2.05499175e+05 1.19195075e+05 | 8.48888083e+04 2.05499175e+05 1.19195075e+05 32 4.24937697e-02 3.56796358e-02 -2.76395220e-02 | 4.24937697e-02 3.56796358e-02 -2.76395220e-02 33 -3.43924841e+00 8.13821264e-01 3.12504675e+00 | -3.43924841e+00 8.13821264e-01 3.12504675e+00 34 -1.38909965e+01 8.72408896e+00 4.44665278e-01 | -1.38909965e+01 8.72408896e+00 4.44665278e-01 35 -3.19590573e+02 -2.91172099e+01 3.41003518e+02 | -3.19590573e+02 -2.91172099e+01 3.41003518e+02 36 6.13132224e-01 -2.87922825e+00 8.81231042e-01 | 6.13132224e-01 -2.87922825e+00 8.81231042e-01 37 -6.29128832e+00 -1.14562022e+01 7.61048310e+00 | -6.29128832e+00 -1.14562022e+01 7.61048310e+00 38 -7.24660433e+02 -3.16553130e+02 -5.84918258e+02 | -7.24660433e+02 -3.16553130e+02 -5.84918258e+02 39 7.23890358e+02 3.17371378e+02 5.85403924e+02 | 7.23890358e+02 3.17371378e+02 5.85403924e+02 40 2.16141865e-01 -2.86623301e+01 6.04522726e+00 | 2.16141865e-01 -2.86623301e+01 6.04522726e+00 41 -8.37415985e+00 1.39430792e+01 -2.97512545e+00 | -8.37415985e+00 1.39430792e+01 -2.97512545e+00 42 -6.25030563e+00 2.49526860e+00 1.79216694e+00 | -6.25030563e+00 2.49526860e+00 1.79216694e+00 43 1.49013616e+00 9.76633057e-01 -1.25469608e+00 | 1.49013616e+00 9.76633057e-01 -1.25469608e+00 44 1.44696145e+01 -7.87728642e+00 8.90068929e+00 | 1.44696145e+01 -7.87728642e+00 8.90068929e+00 45 9.85392106e-02 7.63332613e-02 9.47532639e-02 | 9.85392106e-02 7.63332613e-02 9.47532639e-02 46 -2.11614939e+00 9.98976808e+00 -6.10203775e+00 | -2.11614939e+00 9.98976808e+00 -6.10203775e+00 47 -4.77334183e+02 -4.46423202e+02 1.49935416e+02 | -4.77334183e+02 -4.46423202e+02 1.49935416e+02 48 -1.36335673e+02 2.75585223e+02 7.05730395e+01 | -1.36335673e+02 2.75585223e+02 7.05730395e+01 49 6.14894605e+01 -1.41391054e+01 -3.60903859e+01 | 6.14894605e+01 -1.41391054e+01 -3.60903859e+01 50 3.25312746e+01 -4.32714641e+01 4.75171685e+01 | 3.25312746e+01 -4.32714641e+01 4.75171685e+01 51 -4.28129465e+00 4.84191090e+00 -6.05576922e+00 | -4.28129465e+00 4.84191090e+00 -6.05576922e+00 52 -8.57696042e+02 -1.02135633e+03 -1.69200018e+03 | -8.57696042e+02 -1.02135633e+03 -1.69200018e+03 53 8.50531751e+02 1.02014194e+03 1.70093752e+03 | 8.50531751e+02 1.02014194e+03 1.70093752e+03 54 -6.89994969e+01 9.05789295e+00 4.55726140e+01 | -6.89994969e+01 9.05789295e+00 4.55726140e+01 55 1.55504052e+00 4.03001356e+00 4.72462346e+00 | 1.55504052e+00 4.03001356e+00 4.72462346e+00 56 -1.64751519e+02 -7.23200920e+00 1.55641726e+02 | -1.64751519e+02 -7.23200920e+00 1.55641726e+02 57 -3.65729045e-01 -3.15620703e-01 1.13587502e-01 | -3.65729045e-01 -3.15620703e-01 1.13587502e-01 58 7.17894518e-01 1.87175497e-01 1.16736898e+00 | 7.17894518e-01 1.87175497e-01 1.16736898e+00 59 2.15552604e-01 2.19190255e-01 3.53809898e-01 | 2.15552604e-01 2.19190255e-01 3.53809898e-01 60 4.83112802e+02 4.46806701e+02 -1.46835296e+02 | 4.83112802e+02 4.46806701e+02 -1.46835296e+02 61 1.44354066e+00 2.00332953e+00 3.40494072e-01 | 1.44354066e+00 2.00332953e+00 3.40494072e-01 62 -6.11775387e+01 -5.46527703e+01 -5.26404491e+01 | -6.11775387e+01 -5.46527703e+01 -5.26404491e+01 63 7.01284299e+01 5.59956270e+01 5.54591695e+01 | 7.01284299e+01 5.59956270e+01 5.54591695e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ru (Configuration in file "config-Ru.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [51, 49, 35, 15, 20, 44, 8, 12, 6, 34, 16, 40, 7, 61, 39, 3, 10, 28, 63, 32, 4, 42, 50, 57, 27, 41, 47, 24, 17, 48, 37, 53, 19, 38, 9, 2, 55, 30, 33, 14, 11, 25, 21, 62, 5, 54, 58, 26, 29, 1, 22, 0, 56, 31, 45, 36, 52, 23, 46, 60, 59, 13, 43, 18] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 96472.02644444487 V(r_1,...,r_N) = 96472.02644444488 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.56647607e+02 -1.86008060e+02 -1.97552099e+02 | -2.56647607e+02 -1.86008060e+02 -1.97552099e+02 1 -7.77260861e+00 3.48263744e+02 -2.19659291e+02 | -7.77260861e+00 3.48263744e+02 -2.19659291e+02 2 -3.90734749e+02 -1.38118306e+02 -3.12492057e+02 | -3.90734749e+02 -1.38118306e+02 -3.12492057e+02 3 -3.89494808e+03 -1.40999137e+03 -3.15037575e+03 | -3.89494808e+03 -1.40999137e+03 -3.15037575e+03 4 -4.64854497e+03 -9.02463924e+02 -4.03197753e+02 | -4.64854497e+03 -9.02463924e+02 -4.03197753e+02 5 3.28984922e+03 2.62115712e+03 -7.82123474e+03 | 3.28984922e+03 2.62115712e+03 -7.82123474e+03 6 -1.73264297e+01 -1.79843454e+01 -1.60591787e+01 | -1.73264297e+01 -1.79843454e+01 -1.60591787e+01 7 -3.90951042e+02 3.43490687e+02 8.05334100e+01 | -3.90951042e+02 3.43490687e+02 8.05334100e+01 8 -2.48320968e+03 -4.06192083e+02 -6.03751377e+02 | -2.48320968e+03 -4.06192083e+02 -6.03751377e+02 9 2.46014548e+03 4.02384382e+02 5.90890542e+02 | 2.46014548e+03 4.02384382e+02 5.90890542e+02 10 -1.10154705e+04 -7.28889893e+03 -1.41581013e+04 | -1.10154705e+04 -7.28889893e+03 -1.41581013e+04 11 1.10162229e+04 7.27491676e+03 1.41349416e+04 | 1.10162229e+04 7.27491676e+03 1.41349416e+04 12 -8.32915652e+01 -3.23655102e+02 -5.31842898e+01 | -8.32915652e+01 -3.23655102e+02 -5.31842898e+01 13 1.93094468e+03 -1.24679453e+03 -3.20539029e+03 | 1.93094468e+03 -1.24679453e+03 -3.20539029e+03 14 3.32281916e+03 -2.31612947e+03 5.19188227e+03 | 3.32281916e+03 -2.31612947e+03 5.19188227e+03 15 6.15002389e+02 -1.78886087e+03 4.52830269e+02 | 6.15002389e+02 -1.78886087e+03 4.52830269e+02 16 -7.08774245e-01 -5.34822737e+00 -2.65749448e-01 | -7.08774245e-01 -5.34822737e+00 -2.65749448e-01 17 5.41744972e+04 -5.58946144e+04 -9.19784946e+04 | 5.41744972e+04 -5.58946144e+04 -9.19784946e+04 18 6.59953326e+02 6.44696229e+02 -7.10599578e+02 | 6.59953326e+02 6.44696229e+02 -7.10599578e+02 19 -1.13982678e+02 2.75403683e+02 -1.63961163e+02 | -1.13982678e+02 2.75403683e+02 -1.63961163e+02 20 1.36830670e+04 -1.83767202e+04 8.07634258e+03 | 1.36830670e+04 -1.83767202e+04 8.07634258e+03 21 1.19252442e+04 -2.00121383e+04 -1.45051736e+04 | 1.19252442e+04 -2.00121383e+04 -1.45051736e+04 22 -6.89854647e+04 7.28478280e+04 8.31415253e+04 | -6.89854647e+04 7.28478280e+04 8.31415253e+04 23 -1.81644343e+02 1.14789583e+03 7.57176175e+02 | -1.81644343e+02 1.14789583e+03 7.57176175e+02 24 6.31856408e+02 3.57718043e+03 -2.59137439e+03 | 6.31856408e+02 3.57718043e+03 -2.59137439e+03 25 5.76474703e+01 5.23501040e+01 4.68788043e+01 | 5.76474703e+01 5.23501040e+01 4.68788043e+01 26 -3.71877962e+04 -3.92773110e+04 -4.80621769e+04 | -3.71877962e+04 -3.92773110e+04 -4.80621769e+04 27 3.71863547e+04 3.92750172e+04 4.80687811e+04 | 3.71863547e+04 3.92750172e+04 4.80687811e+04 28 -1.33082636e+02 -4.43104071e+02 -4.10318145e+02 | -1.33082636e+02 -4.43104071e+02 -4.10318145e+02 29 1.07725492e+04 -3.72995977e+03 -8.45052353e+03 | 1.07725492e+04 -3.72995977e+03 -8.45052353e+03 30 -2.47673803e+04 -1.97409121e+04 -9.12930311e+03 | -2.47673803e+04 -1.97409121e+04 -9.12930311e+03 31 2.54640555e+04 2.01798784e+04 8.91543576e+03 | 2.54640555e+04 2.01798784e+04 8.91543576e+03 32 -2.48395614e+03 -1.13257951e+03 -1.46136257e+03 | -2.48395614e+03 -1.13257951e+03 -1.46136257e+03 33 2.27688686e+03 8.74782337e+02 1.62271204e+03 | 2.27688686e+03 8.74782337e+02 1.62271204e+03 34 -1.06876760e+03 -2.27081441e+03 -3.35365380e+03 | -1.06876760e+03 -2.27081441e+03 -3.35365380e+03 35 1.93106448e+04 -3.07692026e+04 -2.99766777e+04 | 1.93106448e+04 -3.07692026e+04 -2.99766777e+04 36 -3.45723215e+03 -9.52979320e+02 -1.24585785e+03 | -3.45723215e+03 -9.52979320e+02 -1.24585785e+03 37 3.45681830e+03 9.47233928e+02 1.25885377e+03 | 3.45681830e+03 9.47233928e+02 1.25885377e+03 38 -4.14353178e+04 -8.60356075e+03 -8.67684595e+04 | -4.14353178e+04 -8.60356075e+03 -8.67684595e+04 39 4.14455114e+04 8.60355173e+03 8.67587139e+04 | 4.14455114e+04 8.60355173e+03 8.67587139e+04 40 1.20729452e+03 -2.36665241e+03 8.33591896e+03 | 1.20729452e+03 -2.36665241e+03 8.33591896e+03 41 -1.01256042e+03 1.35098521e+03 -1.07401089e+03 | -1.01256042e+03 1.35098521e+03 -1.07401089e+03 42 -1.77809008e+03 1.52286948e+03 3.27833763e+03 | -1.77809008e+03 1.52286948e+03 3.27833763e+03 43 7.35549805e+01 -2.70361375e+01 1.98142912e+01 | 7.35549805e+01 -2.70361375e+01 1.98142912e+01 44 1.18678703e+03 -1.02733222e+03 1.24012871e+03 | 1.18678703e+03 -1.02733222e+03 1.24012871e+03 45 2.34416537e+02 9.21112203e+01 1.29369361e+02 | 2.34416537e+02 9.21112203e+01 1.29369361e+02 46 -7.63528625e+04 -7.90542770e+04 -5.27096005e+04 | -7.63528625e+04 -7.90542770e+04 -5.27096005e+04 47 7.63363488e+04 7.90815678e+04 5.28039066e+04 | 7.63363488e+04 7.90815678e+04 5.28039066e+04 48 -5.63736866e+02 -2.84778220e+02 -1.48403927e+02 | -5.63736866e+02 -2.84778220e+02 -1.48403927e+02 49 -2.03058717e+03 -7.14343445e+02 2.48875948e+03 | -2.03058717e+03 -7.14343445e+02 2.48875948e+03 50 -9.30086668e+03 2.01447828e+04 1.29628499e+04 | -9.30086668e+03 2.01447828e+04 1.29628499e+04 51 -2.19483943e+04 1.58990731e+04 -2.82010445e+04 | -2.19483943e+04 1.58990731e+04 -2.82010445e+04 52 -1.79396076e+04 3.25144224e+04 3.29258036e+04 | -1.79396076e+04 3.25144224e+04 3.29258036e+04 53 2.43960341e+02 3.05437879e+02 3.78837527e+02 | 2.43960341e+02 3.05437879e+02 3.78837527e+02 54 -7.12060335e+02 -6.04433861e+02 -2.17265744e+01 | -7.12060335e+02 -6.04433861e+02 -2.17265744e+01 55 7.18032847e+02 5.98692618e+02 1.47618517e+01 | 7.18032847e+02 5.98692618e+02 1.47618517e+01 56 -2.70721694e+02 2.04252546e+03 3.55630305e+02 | -2.70721694e+02 2.04252546e+03 3.55630305e+02 57 -7.07960411e+04 -7.42630082e+03 7.95709566e+04 | -7.07960411e+04 -7.42630082e+03 7.95709566e+04 58 6.00612009e+04 1.26851137e+04 -7.12104927e+04 | 6.00612009e+04 1.26851137e+04 -7.12104927e+04 59 -3.43343980e+00 -3.60230641e+00 -8.64346361e-01 | -3.43343980e+00 -3.60230641e+00 -8.64346361e-01 60 9.49433481e+01 -1.06920999e+03 4.50500350e+02 | 9.49433481e+01 -1.06920999e+03 4.50500350e+02 61 2.62846300e+00 4.39938204e+00 7.54668356e+00 | 2.62846300e+00 4.39938204e+00 7.54668356e+00 62 2.15017914e+04 -1.58208692e+04 2.74168263e+04 | 2.15017914e+04 -1.58208692e+04 2.74168263e+04 63 3.72163203e+02 -2.48345379e+01 8.37898035e+02 | 3.72163203e+02 -2.48345379e+01 8.37898035e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = S (Configuration in file "config-S.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [22, 13, 42, 24, 18, 10, 40, 48, 62, 33, 5, 57, 41, 1, 31, 30, 52, 46, 4, 29, 54, 34, 0, 32, 3, 26, 25, 37, 36, 19, 15, 14, 23, 9, 21, 39, 28, 27, 61, 35, 6, 12, 2, 49, 47, 60, 17, 44, 7, 43, 56, 55, 16, 59, 20, 51, 50, 11, 63, 53, 45, 38, 8, 58] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 230386.19549647492 V(r_1,...,r_N) = 230386.19549647477 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.14419317e+01 -1.40672715e+02 -2.39772631e+02 | -2.14419317e+01 -1.40672715e+02 -2.39772631e+02 1 9.69067033e+01 4.11959875e+01 1.95282067e+02 | 9.69067033e+01 4.11959875e+01 1.95282067e+02 2 -6.48683118e+00 -5.25617516e+00 2.75848867e+00 | -6.48683118e+00 -5.25617516e+00 2.75848867e+00 3 -9.50397104e+03 3.51466916e+02 -7.03525454e+03 | -9.50397104e+03 3.51466916e+02 -7.03525454e+03 4 -2.90441562e+00 8.50402108e+00 -6.79092761e-01 | -2.90441562e+00 8.50402108e+00 -6.79092761e-01 5 -7.42162266e+02 7.19114604e+02 -4.43463211e+02 | -7.42162266e+02 7.19114604e+02 -4.43463211e+02 6 -5.94947749e+01 1.03638848e+02 4.92839796e+01 | -5.94947749e+01 1.03638848e+02 4.92839796e+01 7 6.13440722e+00 4.71538216e+00 -1.22766497e+00 | 6.13440722e+00 4.71538216e+00 -1.22766497e+00 8 4.21486862e-01 2.23022889e+00 3.69041989e+00 | 4.21486862e-01 2.23022889e+00 3.69041989e+00 9 -3.36676213e+02 9.93211332e+02 2.73124155e+01 | -3.36676213e+02 9.93211332e+02 2.73124155e+01 10 -1.80917833e+00 -1.21065699e+00 7.96412396e+00 | -1.80917833e+00 -1.21065699e+00 7.96412396e+00 11 -1.00531245e+01 2.69001429e-01 5.04296399e+00 | -1.00531245e+01 2.69001429e-01 5.04296399e+00 12 3.34921447e+02 -9.82316228e+02 -2.20116233e+01 | 3.34921447e+02 -9.82316228e+02 -2.20116233e+01 13 -7.41545576e+00 5.30380563e+00 -7.36456506e-01 | -7.41545576e+00 5.30380563e+00 -7.36456506e-01 14 9.50456496e+03 -3.57337444e+02 7.04095660e+03 | 9.50456496e+03 -3.57337444e+02 7.04095660e+03 15 -5.37050339e+01 -2.75905688e+00 -6.05060224e+00 | -5.37050339e+01 -2.75905688e+00 -6.05060224e+00 16 7.63613997e-01 -4.04967211e-01 2.08553601e+00 | 7.63613997e-01 -4.04967211e-01 2.08553601e+00 17 -6.16750923e+05 1.07140134e+05 -5.10416158e+05 | -6.16750923e+05 1.07140134e+05 -5.10416158e+05 18 -3.06740579e+05 -3.21161485e+05 -2.68587941e+05 | -3.06740579e+05 -3.21161485e+05 -2.68587941e+05 19 3.06738826e+05 3.21150815e+05 2.68596664e+05 | 3.06738826e+05 3.21150815e+05 2.68596664e+05 20 6.16754119e+05 -1.07129509e+05 5.10428711e+05 | 6.16754119e+05 -1.07129509e+05 5.10428711e+05 21 -6.81417363e+05 -8.65657771e+05 1.05266374e+06 | -6.81417363e+05 -8.65657771e+05 1.05266374e+06 22 1.17944479e+01 -6.12229964e+00 1.80138417e+00 | 1.17944479e+01 -6.12229964e+00 1.80138417e+00 23 -2.06509544e+03 3.23941707e+03 -1.16801402e+03 | -2.06509544e+03 3.23941707e+03 -1.16801402e+03 24 1.74119751e+00 1.83919160e-01 6.63974219e+00 | 1.74119751e+00 1.83919160e-01 6.63974219e+00 25 -2.54354161e+01 1.14096334e+02 -1.95531212e+02 | -2.54354161e+01 1.14096334e+02 -1.95531212e+02 26 -1.20944749e+02 -5.05343785e+01 -1.81277201e+01 | -1.20944749e+02 -5.05343785e+01 -1.81277201e+01 27 1.18659685e+02 4.70338618e+01 2.23446621e+01 | 1.18659685e+02 4.70338618e+01 2.23446621e+01 28 2.99099840e+01 -1.01833831e+02 1.88689907e+02 | 2.99099840e+01 -1.01833831e+02 1.88689907e+02 29 -1.05575590e+01 1.21105665e+00 -9.28749778e-01 | -1.05575590e+01 1.21105665e+00 -9.28749778e-01 30 6.81410776e+05 8.65654223e+05 -1.05266132e+06 | 6.81410776e+05 8.65654223e+05 -1.05266132e+06 31 5.98435356e+02 -1.64697552e+03 -7.94546715e+03 | 5.98435356e+02 -1.64697552e+03 -7.94546715e+03 32 6.32825113e+00 7.21722467e+00 5.74877988e-01 | 6.32825113e+00 7.21722467e+00 5.74877988e-01 33 1.69858793e+00 -2.90820650e+00 7.44952136e+00 | 1.69858793e+00 -2.90820650e+00 7.44952136e+00 34 1.21696574e+00 8.55544273e-01 -4.20668161e+00 | 1.21696574e+00 8.55544273e-01 -4.20668161e+00 35 1.40619654e+04 -6.75791881e+04 -8.04736934e+04 | 1.40619654e+04 -6.75791881e+04 -8.04736934e+04 36 7.52337929e-01 7.50686752e+00 -2.79598439e+00 | 7.52337929e-01 7.50686752e+00 -2.79598439e+00 37 -8.58723018e-02 4.53415273e+00 -1.04914233e+01 | -8.58723018e-02 4.53415273e+00 -1.04914233e+01 38 9.26199460e+00 2.66712818e+00 -2.59917731e+00 | 9.26199460e+00 2.66712818e+00 -2.59917731e+00 39 -3.46370294e+02 -5.01262075e+01 2.62682152e+02 | -3.46370294e+02 -5.01262075e+01 2.62682152e+02 40 7.43786138e+02 -7.06417266e+02 4.40500587e+02 | 7.43786138e+02 -7.06417266e+02 4.40500587e+02 41 -1.28619202e+02 8.05377600e+01 -1.28346034e+02 | -1.28619202e+02 8.05377600e+01 -1.28346034e+02 42 4.85177311e+01 -1.42680224e+01 9.00211925e+00 | 4.85177311e+01 -1.42680224e+01 9.00211925e+00 43 1.36647518e+01 -5.56980624e+00 1.36273666e+00 | 1.36647518e+01 -5.56980624e+00 1.36273666e+00 44 1.25443688e+02 -7.80679577e+01 1.18276771e+02 | 1.25443688e+02 -7.80679577e+01 1.18276771e+02 45 -1.16508125e+00 1.49776261e+00 -7.69492127e-01 | -1.16508125e+00 1.49776261e+00 -7.69492127e-01 46 -3.34275678e+00 2.33447899e+00 1.37904425e+00 | -3.34275678e+00 2.33447899e+00 1.37904425e+00 47 6.01569282e-02 -1.92119287e-01 -6.97641097e+00 | 6.01569282e-02 -1.92119287e-01 -6.97641097e+00 48 -1.34206780e+02 -1.23430733e+02 -7.36980140e+01 | -1.34206780e+02 -1.23430733e+02 -7.36980140e+01 49 -5.51958745e+00 -5.56824125e+01 4.67706227e+02 | -5.51958745e+00 -5.56824125e+01 4.67706227e+02 50 2.33495656e+03 -3.19522821e+03 6.51427629e+02 | 2.33495656e+03 -3.19522821e+03 6.51427629e+02 51 3.88784157e+00 -6.91391939e+00 -6.05901682e-02 | 3.88784157e+00 -6.91391939e+00 -6.05901682e-02 52 -1.37136082e+04 6.76297213e+04 8.02004897e+04 | -1.37136082e+04 6.76297213e+04 8.02004897e+04 53 -7.39295633e-02 -1.03171786e+00 -7.48986240e+00 | -7.39295633e-02 -1.03171786e+00 -7.48986240e+00 54 -1.11186374e+02 1.05616783e+02 9.94807871e+01 | -1.11186374e+02 1.05616783e+02 9.94807871e+01 55 -7.82993173e-01 9.62922299e+00 1.07889073e+01 | -7.82993173e-01 9.62922299e+00 1.07889073e+01 56 -3.34351061e+00 1.97421679e+00 3.95894320e+00 | -3.34351061e+00 1.97421679e+00 3.95894320e+00 57 -6.75449602e+01 8.31457839e+01 -3.18211900e+01 | -6.75449602e+01 8.31457839e+01 -3.18211900e+01 58 -5.86931121e+02 1.63859230e+03 7.93606746e+03 | -5.86931121e+02 1.63859230e+03 7.93606746e+03 59 -7.18583204e+00 -3.68687072e+00 -3.37397767e+00 | -7.18583204e+00 -3.68687072e+00 -3.37397767e+00 60 4.89774155e+01 -8.09423801e+01 3.08704286e+01 | 4.89774155e+01 -8.09423801e+01 3.08704286e+01 61 -2.79548459e+00 -1.70857826e+00 -2.75399585e+00 | -2.79548459e+00 -1.70857826e+00 -2.75399585e+00 62 -1.35924746e+01 2.31916691e-01 7.38253116e+00 | -1.35924746e+01 2.31916691e-01 7.38253116e+00 63 -5.11853330e+00 -3.27558878e+00 -6.10396343e-01 | -5.11853330e+00 -3.27558878e+00 -6.10396343e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sb (Configuration in file "config-Sb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [10, 42, 55, 49, 62, 41, 39, 63, 27, 12, 0, 24, 9, 26, 29, 22, 45, 47, 23, 51, 58, 32, 15, 18, 11, 50, 13, 8, 31, 14, 36, 28, 21, 60, 52, 46, 30, 38, 37, 6, 44, 5, 1, 59, 40, 16, 35, 17, 57, 3, 25, 19, 34, 56, 61, 2, 53, 48, 20, 43, 33, 54, 4, 7] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 112145.42004841645 V(r_1,...,r_N) = 112145.42004841659 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.05837314e+01 -2.50443987e+01 -1.66029127e+01 | -2.05837314e+01 -2.50443987e+01 -1.66029127e+01 1 5.29562767e+01 -1.85275203e+02 -1.00255666e+02 | 5.29562767e+01 -1.85275203e+02 -1.00255666e+02 2 -1.29637824e+03 -8.45168121e+03 -3.74258555e+03 | -1.29637824e+03 -8.45168121e+03 -3.74258555e+03 3 1.34944771e+03 8.45815504e+03 3.70170124e+03 | 1.34944771e+03 8.45815504e+03 3.70170124e+03 4 -3.88632862e+01 -6.12070500e+01 -5.34138854e+01 | -3.88632862e+01 -6.12070500e+01 -5.34138854e+01 5 -2.18719166e+02 -3.05484133e+03 1.10098795e+03 | -2.18719166e+02 -3.05484133e+03 1.10098795e+03 6 -2.56982663e+03 -3.08740881e+03 -7.46426265e+03 | -2.56982663e+03 -3.08740881e+03 -7.46426265e+03 7 8.48835626e+03 -8.00818227e+03 4.55966227e+03 | 8.48835626e+03 -8.00818227e+03 4.55966227e+03 8 -2.12026840e+02 -3.68227658e+01 -2.81584773e+02 | -2.12026840e+02 -3.68227658e+01 -2.81584773e+02 9 -1.17929103e+05 9.11529170e+04 -6.92729033e+04 | -1.17929103e+05 9.11529170e+04 -6.92729033e+04 10 -7.17036584e+03 -6.55183859e+03 -3.08504334e+02 | -7.17036584e+03 -6.55183859e+03 -3.08504334e+02 11 7.15932963e+03 6.55446051e+03 3.22666455e+02 | 7.15932963e+03 6.55446051e+03 3.22666455e+02 12 1.18107820e+05 -9.11328672e+04 6.95581885e+04 | 1.18107820e+05 -9.11328672e+04 6.95581885e+04 13 1.67412232e+01 3.80356207e+01 7.55924310e+00 | 1.67412232e+01 3.80356207e+01 7.55924310e+00 14 -7.69245600e+02 2.70522099e+03 -1.52653153e+03 | -7.69245600e+02 2.70522099e+03 -1.52653153e+03 15 9.12257696e+02 5.74107590e+02 1.71631146e+02 | 9.12257696e+02 5.74107590e+02 1.71631146e+02 16 -7.98235788e+03 -6.91775030e+03 -7.07973745e+03 | -7.98235788e+03 -6.91775030e+03 -7.07973745e+03 17 7.92925265e+03 6.93638858e+03 7.01533141e+03 | 7.92925265e+03 6.93638858e+03 7.01533141e+03 18 -3.58472053e+03 -2.63713124e+03 -3.53662172e+03 | -3.58472053e+03 -2.63713124e+03 -3.53662172e+03 19 3.57602256e+03 2.63864907e+03 3.53591555e+03 | 3.57602256e+03 2.63864907e+03 3.53591555e+03 20 1.08401835e+03 1.10374633e+03 -4.43089360e+02 | 1.08401835e+03 1.10374633e+03 -4.43089360e+02 21 -1.45696392e+03 -1.87797358e+02 3.84848125e+02 | -1.45696392e+03 -1.87797358e+02 3.84848125e+02 22 -5.21425055e+01 -1.32919675e+01 -1.63837974e+01 | -5.21425055e+01 -1.32919675e+01 -1.63837974e+01 23 -5.39130417e+02 4.44330385e+02 -7.38439052e+02 | -5.39130417e+02 4.44330385e+02 -7.38439052e+02 24 -1.65051262e+01 -5.53176555e+01 -1.17616484e+02 | -1.65051262e+01 -5.53176555e+01 -1.17616484e+02 25 -7.68140001e+04 -2.05853464e+03 -2.87609537e+04 | -7.68140001e+04 -2.05853464e+03 -2.87609537e+04 26 -8.57720796e+04 -1.11978576e+05 -5.87068059e+04 | -8.57720796e+04 -1.11978576e+05 -5.87068059e+04 27 8.57706011e+04 1.11987444e+05 5.87014849e+04 | 8.57706011e+04 1.11987444e+05 5.87014849e+04 28 8.35783230e+04 -1.11520383e+04 1.96870613e+04 | 8.35783230e+04 -1.11520383e+04 1.96870613e+04 29 7.93489371e+01 2.96695577e+00 5.78612690e+01 | 7.93489371e+01 2.96695577e+00 5.78612690e+01 30 -5.27826237e+03 1.34309411e+04 8.66005027e+03 | -5.27826237e+03 1.34309411e+04 8.66005027e+03 31 -5.79321430e+00 1.10780623e+01 -1.33229138e+01 | -5.79321430e+00 1.10780623e+01 -1.33229138e+01 32 -1.41131215e+02 -1.23565538e+02 -2.17982729e+02 | -1.41131215e+02 -1.23565538e+02 -2.17982729e+02 33 7.28891534e+01 1.19567071e+02 1.94230834e+02 | 7.28891534e+01 1.19567071e+02 1.94230834e+02 34 -2.76956121e+02 -7.37597500e+02 -4.07668841e+02 | -2.76956121e+02 -7.37597500e+02 -4.07668841e+02 35 3.73103512e+02 6.83764296e+02 3.28321103e+02 | 3.73103512e+02 6.83764296e+02 3.28321103e+02 36 3.15861832e+01 -1.72800575e+01 1.69225170e+01 | 3.15861832e+01 -1.72800575e+01 1.69225170e+01 37 -7.41907260e-01 9.54779277e+00 1.12169145e+01 | -7.41907260e-01 9.54779277e+00 1.12169145e+01 38 -4.47373188e+01 -1.01939875e+01 -4.99372377e+01 | -4.47373188e+01 -1.01939875e+01 -4.99372377e+01 39 7.94589000e+00 -1.46100123e+02 1.57047028e+02 | 7.94589000e+00 -1.46100123e+02 1.57047028e+02 40 9.71857323e+01 -2.59191806e+02 2.08221180e+02 | 9.71857323e+01 -2.59191806e+02 2.08221180e+02 41 -3.39131764e+04 5.59619591e+04 -2.66070757e+04 | -3.39131764e+04 5.59619591e+04 -2.66070757e+04 42 -2.49355303e+04 -2.44319782e+04 -2.37803790e+04 | -2.49355303e+04 -2.44319782e+04 -2.37803790e+04 43 2.50848991e+04 2.43916590e+04 2.35115189e+04 | 2.50848991e+04 2.43916590e+04 2.35115189e+04 44 3.43161086e+04 -5.66556408e+04 2.65403895e+04 | 3.43161086e+04 -5.66556408e+04 2.65403895e+04 45 7.53151655e+01 7.26546158e+01 9.15368054e+01 | 7.53151655e+01 7.26546158e+01 9.15368054e+01 46 -4.78919122e+02 5.23613490e+02 1.68364033e+02 | -4.78919122e+02 5.23613490e+02 1.68364033e+02 47 -1.69776356e-01 -1.17555695e+01 9.57902047e+00 | -1.69776356e-01 -1.17555695e+01 9.57902047e+00 48 -7.07238808e+03 1.01096078e+04 3.59863048e+03 | -7.07238808e+03 1.01096078e+04 3.59863048e+03 49 -5.33756466e+03 1.97904877e+03 -4.72485063e+03 | -5.33756466e+03 1.97904877e+03 -4.72485063e+03 50 -2.59671182e+04 -1.98931879e+04 -7.50010714e+04 | -2.59671182e+04 -1.98931879e+04 -7.50010714e+04 51 2.64947902e+04 1.95155260e+04 7.58114805e+04 | 2.64947902e+04 1.95155260e+04 7.58114805e+04 52 5.32891385e+03 -1.75678958e+03 4.65737082e+03 | 5.32891385e+03 -1.75678958e+03 4.65737082e+03 53 -1.28065889e+05 -1.80578758e+05 1.62342749e+05 | -1.28065889e+05 -1.80578758e+05 1.62342749e+05 54 -1.07681994e+03 -9.49132136e+02 -1.65350109e+03 | -1.07681994e+03 -9.49132136e+02 -1.65350109e+03 55 1.07357321e+03 9.66690722e+02 1.65820874e+03 | 1.07357321e+03 9.66690722e+02 1.65820874e+03 56 -4.39030137e+01 2.48563755e+01 2.37076437e+01 | -4.39030137e+01 2.48563755e+01 2.37076437e+01 57 1.96160026e+03 -2.25279201e+03 -3.30096801e+03 | 1.96160026e+03 -2.25279201e+03 -3.30096801e+03 58 -2.25067517e+03 -3.13012723e+03 -6.65730939e+03 | -2.25067517e+03 -3.13012723e+03 -6.65730939e+03 59 2.22286332e+03 3.44153311e+03 6.39715003e+03 | 2.22286332e+03 3.44153311e+03 6.39715003e+03 60 -7.60779681e+01 -2.28141173e+02 -2.07790731e+01 | -7.60779681e+01 -2.28141173e+02 -2.07790731e+01 61 2.30270820e+02 -4.78722044e+00 4.71077602e+02 | 2.30270820e+02 -4.78722044e+00 4.71077602e+02 62 1.25736905e+05 1.82745771e+05 -1.59116999e+05 | 1.25736905e+05 1.82745771e+05 -1.59116999e+05 63 1.96440768e+02 1.98384489e+02 5.54647834e+01 | 1.96440768e+02 1.98384489e+02 5.54647834e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sc (Configuration in file "config-Sc.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [1, 0, 41, 7, 32, 59, 11, 3, 19, 51, 42, 6, 62, 23, 50, 27, 29, 49, 31, 8, 40, 35, 47, 13, 36, 60, 44, 15, 34, 16, 54, 18, 4, 39, 28, 21, 24, 45, 52, 33, 20, 2, 10, 55, 26, 37, 48, 22, 46, 17, 14, 9, 38, 63, 30, 43, 57, 56, 61, 5, 25, 58, 12, 53] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1595704.6285944588 V(r_1,...,r_N) = 1595704.62859446 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.75080051e+02 -1.65709079e+02 -1.63257074e+02 | -1.75080051e+02 -1.65709079e+02 -1.63257074e+02 1 -2.49264992e+05 2.08106237e+05 -7.91318129e+04 | -2.49264992e+05 2.08106237e+05 -7.91318129e+04 2 3.97924831e+03 3.92190697e+03 -8.44901279e+03 | 3.97924831e+03 3.92190697e+03 -8.44901279e+03 3 2.00693336e+03 -1.14332251e+03 -2.50185539e+04 | 2.00693336e+03 -1.14332251e+03 -2.50185539e+04 4 2.43831068e+05 -2.20399266e+05 8.39733199e+04 | 2.43831068e+05 -2.20399266e+05 8.39733199e+04 5 -7.15605086e+05 3.32919397e+05 -6.48941239e+05 | -7.15605086e+05 3.32919397e+05 -6.48941239e+05 6 -6.21592601e+02 5.52906569e+02 4.88132142e+02 | -6.21592601e+02 5.52906569e+02 4.88132142e+02 7 2.31309706e+03 2.92828605e+04 -2.37630863e+04 | 2.31309706e+03 2.92828605e+04 -2.37630863e+04 8 -9.98656140e+03 -2.06353118e+04 -3.52034354e+03 | -9.98656140e+03 -2.06353118e+04 -3.52034354e+03 9 -9.35147403e+05 -1.02920263e+06 4.28944000e+05 | -9.35147403e+05 -1.02920263e+06 4.28944000e+05 10 7.86052318e+05 7.71406062e+05 -6.83922788e+05 | 7.86052318e+05 7.71406062e+05 -6.83922788e+05 11 1.58902571e+05 2.78502520e+05 2.57809537e+05 | 1.58902571e+05 2.78502520e+05 2.57809537e+05 12 3.02060878e+02 -3.28283791e+02 4.39346510e+02 | 3.02060878e+02 -3.28283791e+02 4.39346510e+02 13 1.94867509e+06 -1.28229795e+06 -5.41420304e+05 | 1.94867509e+06 -1.28229795e+06 -5.41420304e+05 14 9.04610504e+03 -7.80821466e+03 1.79786706e+04 | 9.04610504e+03 -7.80821466e+03 1.79786706e+04 15 -2.96648800e+05 -5.26047067e+05 5.48745431e+05 | -2.96648800e+05 -5.26047067e+05 5.48745431e+05 16 -2.14051790e+03 2.24949120e+03 -1.42046346e+03 | -2.14051790e+03 2.24949120e+03 -1.42046346e+03 17 -2.57351479e+05 -8.22350571e+04 1.70222667e+05 | -2.57351479e+05 -8.22350571e+04 1.70222667e+05 18 2.54049106e+05 7.77941494e+04 -1.73032268e+05 | 2.54049106e+05 7.77941494e+04 -1.73032268e+05 19 3.56647377e+03 4.66616437e+03 2.22804024e+03 | 3.56647377e+03 4.66616437e+03 2.22804024e+03 20 -9.57514494e+03 1.26754702e+04 1.01479801e+04 | -9.57514494e+03 1.26754702e+04 1.01479801e+04 21 -8.35362772e+01 -1.35083119e+02 -1.62784970e+02 | -8.35362772e+01 -1.35083119e+02 -1.62784970e+02 22 -1.60466610e+03 -9.79100971e+02 1.38591704e+02 | -1.60466610e+03 -9.79100971e+02 1.38591704e+02 23 1.10670953e+03 1.19173415e+03 3.04526211e+02 | 1.10670953e+03 1.19173415e+03 3.04526211e+02 24 2.86829510e+02 1.90493572e+02 -2.87485853e+02 | 2.86829510e+02 1.90493572e+02 -2.87485853e+02 25 -7.65251706e+04 -2.29312846e+04 2.70481997e+04 | -7.65251706e+04 -2.29312846e+04 2.70481997e+04 26 5.13753867e+04 -3.38958339e+04 -7.07924873e+04 | 5.13753867e+04 -3.38958339e+04 -7.07924873e+04 27 3.23765362e+04 5.56192019e+04 2.90036357e+04 | 3.23765362e+04 5.56192019e+04 2.90036357e+04 28 2.97061671e+05 5.29699989e+05 -5.48808845e+05 | 2.97061671e+05 5.29699989e+05 -5.48808845e+05 29 1.38257736e+04 -2.07325626e+04 -2.29659841e+04 | 1.38257736e+04 -2.07325626e+04 -2.29659841e+04 30 -1.05555597e+05 -3.74916615e+05 -1.76505787e+05 | -1.05555597e+05 -3.74916615e+05 -1.76505787e+05 31 9.87472418e+04 3.76248147e+05 1.91282436e+05 | 9.87472418e+04 3.76248147e+05 1.91282436e+05 32 -3.94659627e+01 -1.78036515e+02 -1.37544683e+02 | -3.94659627e+01 -1.78036515e+02 -1.37544683e+02 33 -6.65339997e+04 -1.19765205e+05 8.35225692e+04 | -6.65339997e+04 -1.19765205e+05 8.35225692e+04 34 6.43207433e+04 9.01318394e+04 -6.01931895e+04 | 6.43207433e+04 9.01318394e+04 -6.01931895e+04 35 -1.09690872e+03 1.84413993e+03 -1.12780098e+03 | -1.09690872e+03 1.84413993e+03 -1.12780098e+03 36 1.71861781e+01 -2.59397678e+02 -2.41484322e+00 | 1.71861781e+01 -2.59397678e+02 -2.41484322e+00 37 -4.88555390e+03 -1.64337171e+03 9.49854227e+03 | -4.88555390e+03 -1.64337171e+03 9.49854227e+03 38 -3.30582772e+03 -6.25072085e+03 -3.40980362e+02 | -3.30582772e+03 -6.25072085e+03 -3.40980362e+02 39 1.33327934e+03 5.33646905e+03 1.26973175e+03 | 1.33327934e+03 5.33646905e+03 1.26973175e+03 40 7.12028042e+05 -3.35303302e+05 6.47284864e+05 | 7.12028042e+05 -3.35303302e+05 6.47284864e+05 41 2.86988613e+03 -8.37201482e+01 2.00753992e+03 | 2.86988613e+03 -8.37201482e+01 2.00753992e+03 42 -1.94478772e+06 1.28056369e+06 5.39537873e+05 | -1.94478772e+06 1.28056369e+06 5.39537873e+05 43 7.40774939e+02 8.15244559e+02 7.33127081e+02 | 7.40774939e+02 8.15244559e+02 7.33127081e+02 44 -3.03503820e+02 -1.62460566e+03 -1.96404707e+03 | -3.03503820e+02 -1.62460566e+03 -1.96404707e+03 45 3.38794458e+02 1.60107808e+03 1.98977506e+03 | 3.38794458e+02 1.60107808e+03 1.98977506e+03 46 4.35575725e+03 5.72607914e+02 -6.13777772e+03 | 4.35575725e+03 5.72607914e+02 -6.13777772e+03 47 -7.67312106e+03 -4.92941787e+03 4.49161317e+03 | -7.67312106e+03 -4.92941787e+03 4.49161317e+03 48 -2.02136003e+05 -1.77685939e+05 -2.83507226e+04 | -2.02136003e+05 -1.77685939e+05 -2.83507226e+04 49 2.01565533e+05 1.77949208e+05 2.83843240e+04 | 2.01565533e+05 1.77949208e+05 2.83843240e+04 50 -1.35247574e+04 -6.69965118e+03 -8.39808654e+03 | -1.35247574e+04 -6.69965118e+03 -8.39808654e+03 51 -5.05276994e+05 8.60521685e+05 -8.95643387e+05 | -5.05276994e+05 8.60521685e+05 -8.95643387e+05 52 3.09684361e+02 -2.33797134e+02 -1.13219554e+03 | 3.09684361e+02 -2.33797134e+02 -1.13219554e+03 53 -3.66790415e+03 -4.88297709e+03 1.12861265e+04 | -3.66790415e+03 -4.88297709e+03 1.12861265e+04 54 -6.27653344e+05 -6.52802751e+04 -8.78026749e+04 | -6.27653344e+05 -6.52802751e+04 -8.78026749e+04 55 6.27645461e+05 6.52845405e+04 8.77991205e+04 | 6.27645461e+05 6.52845405e+04 8.77991205e+04 56 -2.59004770e+06 -2.41757515e+06 -2.75138390e+06 | -2.59004770e+06 -2.41757515e+06 -2.75138390e+06 57 2.59073014e+06 2.41705438e+06 2.75096444e+06 | 2.59073014e+06 2.41705438e+06 2.75096444e+06 58 -3.34189414e+04 -4.60674812e+03 -3.58109858e+04 | -3.34189414e+04 -4.60674812e+03 -3.58109858e+04 59 1.98811206e+04 2.56535886e+04 5.86807872e+04 | 1.98811206e+04 2.56535886e+04 5.86807872e+04 60 -1.84970875e+03 -9.99897720e+03 -8.19630972e+03 | -1.84970875e+03 -9.99897720e+03 -8.19630972e+03 61 9.52182504e+03 1.49489466e+04 4.27810626e+03 | 9.52182504e+03 1.49489466e+04 4.27810626e+03 62 5.23427586e+05 -8.46585861e+05 8.94384883e+05 | 5.23427586e+05 -8.46585861e+05 8.94384883e+05 63 -1.02955108e+02 1.36296489e+02 6.05824192e+01 | -1.02955108e+02 1.36296489e+02 6.05824192e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Se (Configuration in file "config-Se.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [30, 59, 50, 11, 22, 24, 42, 43, 13, 62, 18, 3, 54, 8, 45, 34, 63, 20, 10, 38, 17, 37, 4, 36, 5, 28, 60, 58, 25, 32, 0, 61, 29, 51, 15, 39, 23, 21, 19, 35, 56, 49, 6, 7, 57, 14, 53, 55, 52, 41, 2, 33, 48, 46, 12, 47, 40, 44, 27, 1, 26, 31, 9, 16] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 21304.20447366171 V(r_1,...,r_N) = 21304.204473661688 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.12292681e+00 2.73988947e+00 2.50412625e+00 | 2.12292681e+00 2.73988947e+00 2.50412625e+00 1 -4.51738124e+02 1.56710766e+02 -3.10965869e+02 | -4.51738124e+02 1.56710766e+02 -3.10965869e+02 2 1.29049669e+00 7.63331568e-01 8.54985591e+00 | 1.29049669e+00 7.63331568e-01 8.54985591e+00 3 -2.60707760e+04 3.30820931e+04 -6.37558393e+04 | -2.60707760e+04 3.30820931e+04 -6.37558393e+04 4 -2.52979193e+03 -6.53656891e+03 -5.73486011e+03 | -2.52979193e+03 -6.53656891e+03 -5.73486011e+03 5 3.03569404e+03 6.05006240e+03 6.06608207e+03 | 3.03569404e+03 6.05006240e+03 6.06608207e+03 6 -2.74161879e+02 1.35661864e+02 9.18027756e+01 | -2.74161879e+02 1.35661864e+02 9.18027756e+01 7 5.18457200e+02 -1.50859092e+03 -1.96770534e+03 | 5.18457200e+02 -1.50859092e+03 -1.96770534e+03 8 2.12262422e+00 4.29411232e+00 4.59699410e+00 | 2.12262422e+00 4.29411232e+00 4.59699410e+00 9 -2.17796588e+01 4.20230522e+01 9.26951693e+00 | -2.17796588e+01 4.20230522e+01 9.26951693e+00 10 5.14311514e+00 7.33740490e+00 -9.72187548e+00 | 5.14311514e+00 7.33740490e+00 -9.72187548e+00 11 2.05343965e+02 -2.54319192e+02 -3.60380511e+01 | 2.05343965e+02 -2.54319192e+02 -3.60380511e+01 12 1.30721050e+01 -3.66892632e+01 1.21073230e+01 | 1.30721050e+01 -3.66892632e+01 1.21073230e+01 13 5.47801284e+02 -3.70154802e+00 -7.70356007e+02 | 5.47801284e+02 -3.70154802e+00 -7.70356007e+02 14 2.62839648e+04 -3.29012576e+04 6.36178498e+04 | 2.62839648e+04 -3.29012576e+04 6.36178498e+04 15 8.16752414e+00 4.48467552e-01 -1.03871509e+00 | 8.16752414e+00 4.48467552e-01 -1.03871509e+00 16 -7.62668681e+01 -7.89281724e+01 -6.61389122e+01 | -7.62668681e+01 -7.89281724e+01 -6.61389122e+01 17 3.51802188e+01 2.65716137e+01 8.56659520e+01 | 3.51802188e+01 2.65716137e+01 8.56659520e+01 18 6.42768654e+01 3.48801098e+01 -2.31778823e+01 | 6.42768654e+01 3.48801098e+01 -2.31778823e+01 19 8.10035624e-01 -7.60029384e+00 7.48944439e+00 | 8.10035624e-01 -7.60029384e+00 7.48944439e+00 20 -3.32616037e+00 -8.19354471e+00 -3.96107920e+00 | -3.32616037e+00 -8.19354471e+00 -3.96107920e+00 21 -1.74267917e+03 -1.48436054e+03 -1.46156763e+02 | -1.74267917e+03 -1.48436054e+03 -1.46156763e+02 22 -9.58576042e+00 1.23225049e+01 1.64880617e+01 | -9.58576042e+00 1.23225049e+01 1.64880617e+01 23 5.58121719e+00 -7.59892139e+00 -1.43209969e+00 | 5.58121719e+00 -7.59892139e+00 -1.43209969e+00 24 -1.08454208e+04 -1.27929024e+04 -1.18950956e+04 | -1.08454208e+04 -1.27929024e+04 -1.18950956e+04 25 1.07581464e+04 1.27603640e+04 1.19743709e+04 | 1.07581464e+04 1.27603640e+04 1.19743709e+04 26 8.37428192e+01 3.02239461e+01 -6.12524086e+01 | 8.37428192e+01 3.02239461e+01 -6.12524086e+01 27 -6.15493463e+00 -4.71283974e+00 4.41648283e+00 | -6.15493463e+00 -4.71283974e+00 4.41648283e+00 28 -5.34642185e+03 -5.86974529e+03 -1.42797089e+04 | -5.34642185e+03 -5.86974529e+03 -1.42797089e+04 29 5.12320594e+03 6.10929024e+03 1.43070617e+04 | 5.12320594e+03 6.10929024e+03 1.43070617e+04 30 1.49873070e+03 1.37539964e+03 1.10226448e+02 | 1.49873070e+03 1.37539964e+03 1.10226448e+02 31 2.43734387e+02 1.12377401e+02 3.29629421e+01 | 2.43734387e+02 1.12377401e+02 3.29629421e+01 32 -6.90893881e+01 -7.10265632e+01 -3.92968410e+00 | -6.90893881e+01 -7.10265632e+01 -3.92968410e+00 33 3.46128597e+01 4.96778752e+01 9.31705644e+00 | 3.46128597e+01 4.96778752e+01 9.31705644e+00 34 9.21035041e+01 -1.13636239e+02 -2.52372113e+02 | 9.21035041e+01 -1.13636239e+02 -2.52372113e+02 35 4.58473217e+03 -4.98705644e+03 -1.29565508e+03 | 4.58473217e+03 -4.98705644e+03 -1.29565508e+03 36 -1.61033737e+00 4.07661588e+00 -8.22003503e+00 | -1.61033737e+00 4.07661588e+00 -8.22003503e+00 37 2.02648792e+00 1.60818744e+00 -1.98359358e+00 | 2.02648792e+00 1.60818744e+00 -1.98359358e+00 38 6.93406640e+00 1.43267249e+00 -5.68598975e+00 | 6.93406640e+00 1.43267249e+00 -5.68598975e+00 39 -1.01816367e+04 -2.80148757e+03 1.04240723e+04 | -1.01816367e+04 -2.80148757e+03 1.04240723e+04 40 -8.09181789e+02 -2.51138321e+03 -2.85704593e+03 | -8.09181789e+02 -2.51138321e+03 -2.85704593e+03 41 7.92463103e+02 2.52815846e+03 2.85327724e+03 | 7.92463103e+02 2.52815846e+03 2.85327724e+03 42 -5.60416849e+02 7.14930283e+00 7.65789428e+02 | -5.60416849e+02 7.14930283e+00 7.65789428e+02 43 2.55584297e+02 -1.05025605e+02 -2.13216748e+02 | 2.55584297e+02 -1.05025605e+02 -2.13216748e+02 44 -2.72650946e+01 -2.67111271e+01 -1.59517669e+01 | -2.72650946e+01 -2.67111271e+01 -1.59517669e+01 45 3.56158500e+01 2.23301944e+01 1.96771483e+01 | 3.56158500e+01 2.23301944e+01 1.96771483e+01 46 -6.98710422e+02 -4.96035972e+02 -1.87934274e+02 | -6.98710422e+02 -4.96035972e+02 -1.87934274e+02 47 1.03823109e+02 -4.51989537e+00 4.89904205e+02 | 1.03823109e+02 -4.51989537e+00 4.89904205e+02 48 -4.99985284e+02 1.51241036e+03 1.98001369e+03 | -4.99985284e+02 1.51241036e+03 1.98001369e+03 49 6.25162911e+01 -1.70497682e+01 -7.86114366e+01 | 6.25162911e+01 -1.70497682e+01 -7.86114366e+01 50 -9.80428587e+03 -1.63159509e+04 -1.73156129e+04 | -9.80428587e+03 -1.63159509e+04 -1.73156129e+04 51 9.75489596e+03 1.64232616e+04 1.71522558e+04 | 9.75489596e+03 1.64232616e+04 1.71522558e+04 52 5.56681582e+03 7.91584921e+03 -8.85005768e+03 | 5.56681582e+03 7.91584921e+03 -8.85005768e+03 53 -1.74326902e+03 -2.26713672e+03 2.68921521e+03 | -1.74326902e+03 -2.26713672e+03 2.68921521e+03 54 -1.23792304e+02 3.38911972e+01 9.05405717e+01 | -1.23792304e+02 3.38911972e+01 9.05405717e+01 55 2.60546242e+00 -8.85596896e+00 -7.04095299e+00 | 2.60546242e+00 -8.85596896e+00 -7.04095299e+00 56 -3.81744301e+00 4.73183521e+00 1.88760392e+00 | -3.81744301e+00 4.73183521e+00 1.88760392e+00 57 -8.66930170e+00 7.75115519e+00 -5.77109182e+00 | -8.66930170e+00 7.75115519e+00 -5.77109182e+00 58 -1.01528502e+03 -5.90460256e+03 -7.51213325e+03 | -1.01528502e+03 -5.90460256e+03 -7.51213325e+03 59 1.01588596e+03 5.90718293e+03 7.52499021e+03 | 1.01588596e+03 5.90718293e+03 7.52499021e+03 60 3.38558088e+02 6.01630569e+02 -9.59139826e+01 | 3.38558088e+02 6.01630569e+02 -9.59139826e+01 61 -3.45316451e+00 -7.06024459e-01 -4.07938754e+00 | -3.45316451e+00 -7.06024459e-01 -4.07938754e+00 62 1.84462358e+03 2.16712146e+03 -2.57204248e+03 | 1.84462358e+03 2.16712146e+03 -2.57204248e+03 63 -1.81424498e+00 -5.47350051e+00 -5.67757558e+00 | -1.81424498e+00 -5.47350051e+00 -5.67757558e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sg (Configuration in file "config-Sg.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [41, 23, 43, 50, 12, 49, 27, 10, 58, 56, 7, 18, 4, 52, 36, 46, 33, 39, 11, 60, 55, 32, 38, 1, 42, 28, 44, 6, 25, 31, 45, 29, 21, 16, 53, 51, 14, 48, 22, 17, 62, 0, 24, 2, 26, 30, 15, 63, 37, 5, 3, 35, 13, 34, 59, 20, 9, 61, 8, 54, 19, 57, 40, 47] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 162338.34034158327 V(r_1,...,r_N) = 162338.3403415828 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.40751943e+01 -1.57933334e+02 -9.01192716e+01 | -3.40751943e+01 -1.57933334e+02 -9.01192716e+01 1 -1.84152656e+02 2.66957180e+00 2.63869508e+02 | -1.84152656e+02 2.66957180e+00 2.63869508e+02 2 -1.22953310e+01 1.17043119e+02 -6.12379575e+02 | -1.22953310e+01 1.17043119e+02 -6.12379575e+02 3 -1.39678147e+04 7.90864329e+03 -1.30313165e+03 | -1.39678147e+04 7.90864329e+03 -1.30313165e+03 4 -1.19416146e+03 -1.25575979e+03 -1.18219696e+03 | -1.19416146e+03 -1.25575979e+03 -1.18219696e+03 5 5.81005137e+02 1.84546757e+03 7.19651657e+02 | 5.81005137e+02 1.84546757e+03 7.19651657e+02 6 -3.29442304e+04 -1.05525808e+04 -1.18377847e+03 | -3.29442304e+04 -1.05525808e+04 -1.18377847e+03 7 2.55496634e+04 1.97120731e+04 -1.52045756e+04 | 2.55496634e+04 1.97120731e+04 -1.52045756e+04 8 -3.55812063e+04 -1.21747570e+05 -3.35114900e+04 | -3.55812063e+04 -1.21747570e+05 -3.35114900e+04 9 3.43670382e+04 1.10511672e+05 8.80959465e+03 | 3.43670382e+04 1.10511672e+05 8.80959465e+03 10 7.47440978e+03 3.87418939e+03 -4.63996447e+03 | 7.47440978e+03 3.87418939e+03 -4.63996447e+03 11 3.56784866e+04 -1.51907505e+04 -2.81104442e+04 | 3.56784866e+04 -1.51907505e+04 -2.81104442e+04 12 -3.11008111e+01 4.95473908e+00 -3.10700183e+01 | -3.11008111e+01 4.95473908e+00 -3.10700183e+01 13 3.95411780e+01 7.92221483e-01 1.67766022e+01 | 3.95411780e+01 7.92221483e-01 1.67766022e+01 14 7.63654368e+03 -1.31067977e+03 3.07041493e+04 | 7.63654368e+03 -1.31067977e+03 3.07041493e+04 15 -3.68275202e+04 -8.84497031e+04 5.49661463e+04 | -3.68275202e+04 -8.84497031e+04 5.49661463e+04 16 -1.09192583e+03 -2.01699575e+03 -1.66226613e+03 | -1.09192583e+03 -2.01699575e+03 -1.66226613e+03 17 -1.31295579e+03 3.82690933e+03 3.25965963e+02 | -1.31295579e+03 3.82690933e+03 3.25965963e+02 18 -7.54908024e+02 -6.67547857e+02 -8.60453046e+02 | -7.54908024e+02 -6.67547857e+02 -8.60453046e+02 19 7.50709129e+02 6.54109494e+02 8.74434545e+02 | 7.50709129e+02 6.54109494e+02 8.74434545e+02 20 2.57931310e+03 -1.00312402e+03 8.73192190e+02 | 2.57931310e+03 -1.00312402e+03 8.73192190e+02 21 8.86152965e+03 -4.81120782e+03 -3.93567538e+03 | 8.86152965e+03 -4.81120782e+03 -3.93567538e+03 22 -2.94720533e+01 -1.48823716e+01 -2.27169918e+01 | -2.94720533e+01 -1.48823716e+01 -2.27169918e+01 23 -4.43347972e+02 2.03227773e+03 -1.80635815e+03 | -4.43347972e+02 2.03227773e+03 -1.80635815e+03 24 -3.53925968e+02 -1.47027984e+02 -2.69719575e+02 | -3.53925968e+02 -1.47027984e+02 -2.69719575e+02 25 -1.67709232e+03 3.78166078e+03 -3.08571057e+03 | -1.67709232e+03 3.78166078e+03 -3.08571057e+03 26 -2.00051340e+04 -8.69015016e+03 -1.79592433e+04 | -2.00051340e+04 -8.69015016e+03 -1.79592433e+04 27 2.00059553e+04 8.70152462e+03 1.79557858e+04 | 2.00059553e+04 8.70152462e+03 1.79557858e+04 28 2.36104829e+03 1.02799591e+05 -2.83184569e+04 | 2.36104829e+03 1.02799591e+05 -2.83184569e+04 29 3.96043258e+04 -3.02073746e+04 -5.14510527e+04 | 3.96043258e+04 -3.02073746e+04 -5.14510527e+04 30 -4.85494262e+03 -2.04118350e+03 -1.34342996e+04 | -4.85494262e+03 -2.04118350e+03 -1.34342996e+04 31 1.31441835e+03 5.50661060e+03 1.16772970e+04 | 1.31441835e+03 5.50661060e+03 1.16772970e+04 32 -1.34978848e+01 -9.54713293e+00 -1.37906348e+00 | -1.34978848e+01 -9.54713293e+00 -1.37906348e+00 33 -9.58272387e+03 -4.36328319e+04 3.64333818e+04 | -9.58272387e+03 -4.36328319e+04 3.64333818e+04 34 1.65926987e+04 3.40081509e+04 -1.95973140e+04 | 1.65926987e+04 3.40081509e+04 -1.95973140e+04 35 -8.40336815e+04 8.84873188e+04 -6.23599739e+04 | -8.40336815e+04 8.84873188e+04 -6.23599739e+04 36 -7.95509244e+02 -3.35320928e+02 -5.15523279e+02 | -7.95509244e+02 -3.35320928e+02 -5.15523279e+02 37 7.64022039e+02 2.42208216e+02 7.18531832e+02 | 7.64022039e+02 2.42208216e+02 7.18531832e+02 38 -1.51170217e+05 -1.27778588e+05 -1.19433852e+05 | -1.51170217e+05 -1.27778588e+05 -1.19433852e+05 39 1.24193895e+05 1.05257362e+05 1.39909110e+05 | 1.24193895e+05 1.05257362e+05 1.39909110e+05 40 5.59728260e+02 -6.75035858e+02 3.07999027e+02 | 5.59728260e+02 -6.75035858e+02 3.07999027e+02 41 -1.64652794e+04 1.16937286e+04 -8.59082842e+03 | -1.64652794e+04 1.16937286e+04 -8.59082842e+03 42 7.24663892e+02 -3.65408429e+03 4.25307237e+03 | 7.24663892e+02 -3.65408429e+03 4.25307237e+03 43 6.65844414e+02 -7.74056518e+02 -4.05377687e+02 | 6.65844414e+02 -7.74056518e+02 -4.05377687e+02 44 1.69411894e+04 -1.21636706e+04 8.63002261e+03 | 1.69411894e+04 -1.21636706e+04 8.63002261e+03 45 3.10284011e+01 8.66153807e+01 5.06356869e+01 | 3.10284011e+01 8.66153807e+01 5.06356869e+01 46 8.37943006e+04 -8.80622516e+04 6.21478215e+04 | 8.37943006e+04 -8.80622516e+04 6.21478215e+04 47 4.87915954e+00 8.76715809e+00 -7.33419244e+00 | 4.87915954e+00 8.76715809e+00 -7.33419244e+00 48 -1.62291967e+04 -2.74359407e+04 -3.81912673e+04 | -1.62291967e+04 -2.74359407e+04 -3.81912673e+04 49 9.20425354e+03 2.14741394e+04 4.54397639e+04 | 9.20425354e+03 2.14741394e+04 4.54397639e+04 50 -1.44425501e+03 8.80335165e+03 -1.86830189e+03 | -1.44425501e+03 8.80335165e+03 -1.86830189e+03 51 -1.78343911e+02 2.91677869e+02 -3.56138517e+02 | -1.78343911e+02 2.91677869e+02 -3.56138517e+02 52 2.64724917e+04 2.23262528e+04 -2.04944041e+04 | 2.64724917e+04 2.23262528e+04 -2.04944041e+04 53 -2.72762387e+03 -3.70433258e+03 9.60036522e+02 | -2.72762387e+03 -3.70433258e+03 9.60036522e+02 54 -1.04056960e+03 -1.75613543e+01 -1.06001855e+02 | -1.04056960e+03 -1.75613543e+01 -1.06001855e+02 55 5.49526005e+02 3.95123475e+02 3.29055531e+02 | 5.49526005e+02 3.95123475e+02 3.29055531e+02 56 -6.59310470e+04 -8.78005558e+04 -1.20558576e+05 | -6.59310470e+04 -8.78005558e+04 -1.20558576e+05 57 5.31324543e+04 9.05095676e+04 1.16235445e+05 | 5.31324543e+04 9.05095676e+04 1.16235445e+05 58 -3.50260853e+04 2.80022120e+04 5.23319132e+04 | -3.50260853e+04 2.80022120e+04 5.23319132e+04 59 6.82535571e+02 9.98239827e+02 6.73609794e+02 | 6.82535571e+02 9.98239827e+02 6.73609794e+02 60 1.15533231e+04 -3.26081297e+03 5.98899681e+03 | 1.15533231e+04 -3.26081297e+03 5.98899681e+03 61 5.86340145e+00 7.93519985e+00 3.42410498e+01 | 5.86340145e+00 7.93519985e+00 3.42410498e+01 62 2.86873365e+03 3.46236238e+03 -6.72541436e+02 | 2.86873365e+03 3.46236238e+03 -6.72541436e+02 63 3.92873138e+02 2.33860050e+02 2.03416348e+02 | 3.92873138e+02 2.33860050e+02 2.03416348e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Si (Configuration in file "config-Si.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [34, 41, 53, 20, 42, 31, 52, 60, 58, 55, 25, 39, 22, 24, 17, 21, 38, 14, 61, 33, 3, 15, 12, 30, 13, 10, 54, 62, 51, 57, 23, 5, 37, 19, 0, 56, 40, 32, 16, 11, 36, 1, 4, 59, 47, 49, 50, 44, 63, 45, 46, 28, 6, 2, 26, 9, 35, 29, 8, 43, 7, 18, 27, 48] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 20375.26462641898 V(r_1,...,r_N) = 20375.264626419008 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.88035859e+00 1.87911166e+00 2.55001350e+00 | 2.88035859e+00 1.87911166e+00 2.55001350e+00 1 -5.30337618e+02 1.07249609e+03 -4.13642038e+02 | -5.30337618e+02 1.07249609e+03 -4.13642038e+02 2 2.24435765e+00 3.56408402e+00 4.59209706e+00 | 2.24435765e+00 3.56408402e+00 4.59209706e+00 3 -2.97547444e+00 8.39839290e+01 -4.38498758e+01 | -2.97547444e+00 8.39839290e+01 -4.38498758e+01 4 5.29253894e+02 -1.06501024e+03 4.19768988e+02 | 5.29253894e+02 -1.06501024e+03 4.19768988e+02 5 3.57506091e+03 -9.63332166e+03 -1.02844936e+03 | 3.57506091e+03 -9.63332166e+03 -1.02844936e+03 6 -2.51704313e+03 -4.07506732e+03 -1.25938592e+03 | -2.51704313e+03 -4.07506732e+03 -1.25938592e+03 7 2.38131048e+03 3.97604726e+03 1.28062005e+03 | 2.38131048e+03 3.97604726e+03 1.28062005e+03 8 -5.80342921e+00 -3.10203092e+00 -1.75583891e+00 | -5.80342921e+00 -3.10203092e+00 -1.75583891e+00 9 -2.85674341e+04 4.06766030e+04 -2.89268445e+04 | -2.85674341e+04 4.06766030e+04 -2.89268445e+04 10 5.37828233e+01 7.91886837e+01 -7.18879280e+01 | 5.37828233e+01 7.91886837e+01 -7.18879280e+01 11 -5.64805483e+00 2.14367862e+00 5.07381158e+00 | -5.64805483e+00 2.14367862e+00 5.07381158e+00 12 2.85145164e+04 -4.07427660e+04 2.90095668e+04 | 2.85145164e+04 -4.07427660e+04 2.90095668e+04 13 -4.94930894e+00 2.62989517e+00 6.14596252e-01 | -4.94930894e+00 2.62989517e+00 6.14596252e-01 14 5.60265610e+01 -9.69130235e+01 2.21655445e+01 | 5.60265610e+01 -9.69130235e+01 2.21655445e+01 15 -5.87333235e+00 -1.13563804e+01 3.10225869e+00 | -5.87333235e+00 -1.13563804e+01 3.10225869e+00 16 -2.97212250e+03 -8.73456246e+03 -5.82998610e+03 | -2.97212250e+03 -8.73456246e+03 -5.82998610e+03 17 2.97962079e+03 8.73105839e+03 5.83609758e+03 | 2.97962079e+03 8.73105839e+03 5.83609758e+03 18 -6.61476495e+02 -9.12431465e+02 -5.88259915e+02 | -6.61476495e+02 -9.12431465e+02 -5.88259915e+02 19 6.57584519e+02 9.04953882e+02 5.97645096e+02 | 6.57584519e+02 9.04953882e+02 5.97645096e+02 20 8.78781175e+01 5.34354158e+01 -3.62734820e+01 | 8.78781175e+01 5.34354158e+01 -3.62734820e+01 21 -7.14489379e+03 -2.50710819e+04 2.14978685e+04 | -7.14489379e+03 -2.50710819e+04 2.14978685e+04 22 5.48965340e+00 -5.63814359e-01 1.13506903e+00 | 5.48965340e+00 -5.63814359e-01 1.13506903e+00 23 1.65757170e+00 -3.02226608e+00 -1.56017346e+00 | 1.65757170e+00 -3.02226608e+00 -1.56017346e+00 24 -4.44045852e+03 -8.62792546e+03 -7.64338436e+03 | -4.44045852e+03 -8.62792546e+03 -7.64338436e+03 25 4.43735834e+03 8.62632387e+03 7.65710707e+03 | 4.43735834e+03 8.62632387e+03 7.65710707e+03 26 -8.47343867e-01 -1.68298053e+00 2.38080139e+00 | -8.47343867e-01 -1.68298053e+00 2.38080139e+00 27 -3.30233478e+00 -2.87821283e+00 1.81973086e+00 | -3.30233478e+00 -2.87821283e+00 1.81973086e+00 28 -5.83713577e+03 -3.31268025e+03 -2.77654113e+03 | -5.83713577e+03 -3.31268025e+03 -2.77654113e+03 29 5.83727618e+03 3.32284904e+03 2.76993908e+03 | 5.83727618e+03 3.32284904e+03 2.76993908e+03 30 7.11318915e+03 2.51808080e+04 -2.15549209e+04 | 7.11318915e+03 2.51808080e+04 -2.15549209e+04 31 6.82108094e-01 -3.84145824e+00 1.35726579e-01 | 6.82108094e-01 -3.84145824e+00 1.35726579e-01 32 9.80727133e-01 1.98512759e+00 -4.49053202e-01 | 9.80727133e-01 1.98512759e+00 -4.49053202e-01 33 1.79771216e+03 -1.18414533e+03 -7.32083573e+02 | 1.79771216e+03 -1.18414533e+03 -7.32083573e+02 34 -3.58604784e+03 9.63026162e+03 9.91982395e+02 | -3.58604784e+03 9.63026162e+03 9.91982395e+02 35 -1.26531659e+02 -1.74132854e+01 -8.72198689e+01 | -1.26531659e+02 -1.74132854e+01 -8.72198689e+01 36 1.51652809e+00 4.57820354e+00 -1.39130834e+00 | 1.51652809e+00 4.57820354e+00 -1.39130834e+00 37 3.60286441e+00 2.28775956e+00 -5.33883711e+00 | 3.60286441e+00 2.28775956e+00 -5.33883711e+00 38 -1.78746246e+03 1.18756737e+03 7.30264403e+02 | -1.78746246e+03 1.18756737e+03 7.30264403e+02 39 -4.57362951e+04 1.34987509e+04 3.84090075e+04 | -4.57362951e+04 1.34987509e+04 3.84090075e+04 40 -8.30667398e+02 -7.28616566e+02 -4.30780469e+02 | -8.30667398e+02 -7.28616566e+02 -4.30780469e+02 41 8.07032006e+02 7.28208220e+02 4.10040437e+02 | 8.07032006e+02 7.28208220e+02 4.10040437e+02 42 1.17482244e+01 1.76735738e+01 -7.75984697e+00 | 1.17482244e+01 1.76735738e+01 -7.75984697e+00 43 -5.18068139e+00 2.08056120e+00 4.77482791e-01 | -5.18068139e+00 2.08056120e+00 4.77482791e-01 44 2.58472719e+00 -3.27847525e+00 3.13632253e+01 | 2.58472719e+00 -3.27847525e+00 3.13632253e+01 45 -4.77301051e+00 4.24166392e-01 -3.23838314e+00 | -4.77301051e+00 4.24166392e-01 -3.23838314e+00 46 7.24906611e+01 5.64902155e+00 -1.17923869e+02 | 7.24906611e+01 5.64902155e+00 -1.17923869e+02 47 8.71760819e+01 -1.40633997e+01 1.73402093e+02 | 8.71760819e+01 -1.40633997e+01 1.73402093e+02 48 1.48242276e+01 5.93436367e+01 4.01323918e+01 | 1.48242276e+01 5.93436367e+01 4.01323918e+01 49 -2.93624669e+01 -4.32353573e+01 6.88048145e+01 | -2.93624669e+01 -4.32353573e+01 6.88048145e+01 50 3.40109300e+01 3.88533673e+01 -6.58283902e+01 | 3.40109300e+01 3.88533673e+01 -6.58283902e+01 51 -5.06309940e-01 -5.46961918e+00 7.03985680e-01 | -5.06309940e-01 -5.46961918e+00 7.03985680e-01 52 4.57171652e+04 -1.34632955e+04 -3.83622797e+04 | 4.57171652e+04 -1.34632955e+04 -3.83622797e+04 53 -5.40899846e+00 -4.58972628e+00 -5.81724492e+00 | -5.40899846e+00 -4.58972628e+00 -5.81724492e+00 54 6.83523839e+00 -1.80384805e+00 -3.57372608e-01 | 6.83523839e+00 -1.80384805e+00 -3.57372608e-01 55 -7.33630369e-01 -4.40297340e+00 -4.33966315e+00 | -7.33630369e-01 -4.40297340e+00 -4.33966315e+00 56 2.88426676e+01 -1.15146399e+02 5.10135788e+01 | 2.88426676e+01 -1.15146399e+02 5.10135788e+01 57 9.20347410e+02 -9.38897167e+02 -9.57834734e+02 | 9.20347410e+02 -9.38897167e+02 -9.57834734e+02 58 -5.89291399e+00 -1.29671347e+01 -2.27984786e+00 | -5.89291399e+00 -1.29671347e+01 -2.27984786e+00 59 1.46693377e+00 3.36653831e+00 2.56043427e+00 | 1.46693377e+00 3.36653831e+00 2.56043427e+00 60 -3.99930681e-01 2.21975181e+00 -4.54652245e+00 | -3.99930681e-01 2.21975181e+00 -4.54652245e+00 61 -5.08509353e+00 -5.32285260e-01 -5.33198453e+00 | -5.08509353e+00 -5.32285260e-01 -5.33198453e+00 62 -9.17169402e+02 9.37869296e+02 9.54699794e+02 | -9.17169402e+02 9.37869296e+02 9.54699794e+02 63 -2.33059721e+00 -3.01945045e+00 -5.09332546e+00 | -2.33059721e+00 -3.01945045e+00 -5.09332546e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sm (Configuration in file "config-Sm.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [53, 18, 6, 52, 28, 37, 2, 57, 17, 46, 61, 16, 21, 50, 33, 44, 11, 8, 1, 20, 19, 12, 58, 26, 60, 34, 23, 51, 4, 55, 31, 30, 47, 14, 25, 42, 63, 5, 59, 62, 54, 49, 35, 45, 15, 43, 9, 32, 56, 41, 13, 27, 3, 0, 40, 29, 48, 7, 22, 38, 24, 10, 39, 36] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 15506514.084705118 V(r_1,...,r_N) = 15506514.084705152 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.64266323e+04 -1.80861152e+05 -1.81668040e+05 | -5.64266323e+04 -1.80861152e+05 -1.81668040e+05 1 8.44409781e+04 5.96623173e+04 3.40202311e+02 | 8.44409781e+04 5.96623173e+04 3.40202311e+02 2 -1.87200660e+06 -6.17344308e+05 -9.67154422e+05 | -1.87200660e+06 -6.17344308e+05 -9.67154422e+05 3 1.87270980e+06 6.17236526e+05 9.65960514e+05 | 1.87270980e+06 6.17236526e+05 9.65960514e+05 4 -1.93481333e+03 -5.16424580e+03 -1.15554113e+03 | -1.93481333e+03 -5.16424580e+03 -1.15554113e+03 5 -1.55609893e+05 -3.45608412e+04 4.04186116e+03 | -1.55609893e+05 -3.45608412e+04 4.04186116e+03 6 -2.88341423e+04 1.20290104e+05 1.81386488e+05 | -2.88341423e+04 1.20290104e+05 1.81386488e+05 7 -5.83827310e+04 -2.05075671e+04 5.05717869e+04 | -5.83827310e+04 -2.05075671e+04 5.05717869e+04 8 -2.72764245e+02 -2.31889030e+02 -3.35385889e+02 | -2.72764245e+02 -2.31889030e+02 -3.35385889e+02 9 -8.04517314e+03 2.19484818e+04 -1.85514971e+03 | -8.04517314e+03 2.19484818e+04 -1.85514971e+03 10 4.45154082e+02 -4.39491041e+02 -6.63205285e+02 | 4.45154082e+02 -4.39491041e+02 -6.63205285e+02 11 2.17088742e+02 6.58586717e+02 -1.04217880e+03 | 2.17088742e+02 6.58586717e+02 -1.04217880e+03 12 1.11073502e+04 -2.36094528e+04 6.14205672e+02 | 1.11073502e+04 -2.36094528e+04 6.14205672e+02 13 2.47290967e+03 -9.89167742e+02 -1.09992880e+03 | 2.47290967e+03 -9.89167742e+02 -1.09992880e+03 14 1.54465838e+05 4.07163221e+04 -1.65894953e+03 | 1.54465838e+05 4.07163221e+04 -1.65894953e+03 15 6.34288463e+05 -6.65289514e+05 -2.97854112e+05 | 6.34288463e+05 -6.65289514e+05 -2.97854112e+05 16 -6.87344075e+02 -1.50603175e+02 -3.86728450e+02 | -6.87344075e+02 -1.50603175e+02 -3.86728450e+02 17 -2.72503330e+05 2.28137934e+05 -1.51262502e+05 | -2.72503330e+05 2.28137934e+05 -1.51262502e+05 18 5.18896210e+02 4.92658620e+02 -5.17698902e+02 | 5.18896210e+02 4.92658620e+02 -5.17698902e+02 19 2.73027026e+01 4.46994463e+01 7.66555776e+00 | 2.73027026e+01 4.46994463e+01 7.66555776e+00 20 3.29348312e+05 -2.14848984e+05 9.50411599e+04 | 3.29348312e+05 -2.14848984e+05 9.50411599e+04 21 3.32485817e+03 4.75417676e+03 5.36464525e+03 | 3.32485817e+03 4.75417676e+03 5.36464525e+03 22 -1.53047442e+04 -2.96473056e+04 -1.32064365e+04 | -1.53047442e+04 -2.96473056e+04 -1.32064365e+04 23 9.74495159e+03 3.52162411e+04 7.76849154e+03 | 9.74495159e+03 3.52162411e+04 7.76849154e+03 24 -2.79322369e+03 -2.83532498e+03 -2.29489302e+03 | -2.79322369e+03 -2.83532498e+03 -2.29489302e+03 25 1.14866897e+03 3.73662812e+03 2.37384414e+03 | 1.14866897e+03 3.73662812e+03 2.37384414e+03 26 7.53669154e+02 2.81110423e+02 -8.26210593e+02 | 7.53669154e+02 2.81110423e+02 -8.26210593e+02 27 5.06872183e+01 7.00078546e+01 3.85835186e+01 | 5.06872183e+01 7.00078546e+01 3.85835186e+01 28 -4.95118741e+07 -4.79639240e+07 -3.65972068e+07 | -4.95118741e+07 -4.79639240e+07 -3.65972068e+07 29 4.95140665e+07 4.79656135e+07 3.65962299e+07 | 4.95140665e+07 4.79656135e+07 3.65962299e+07 30 -4.18038407e+03 -1.36421089e+03 -1.41925605e+03 | -4.18038407e+03 -1.36421089e+03 -1.41925605e+03 31 -1.53794884e+07 2.15174082e+07 -7.11024360e+07 | -1.53794884e+07 2.15174082e+07 -7.11024360e+07 32 -7.47902261e+04 -3.78540697e+04 -1.06493859e+05 | -7.47902261e+04 -3.78540697e+04 -1.06493859e+05 33 7.45840282e+04 3.77147951e+04 1.06408654e+05 | 7.45840282e+04 3.77147951e+04 1.06408654e+05 34 -4.40344478e+06 -6.17638402e+06 -9.45022068e+06 | -4.40344478e+06 -6.17638402e+06 -9.45022068e+06 35 4.37173789e+06 6.18613602e+06 9.43198671e+06 | 4.37173789e+06 6.18613602e+06 9.43198671e+06 36 -3.97737229e+04 -2.82738680e+05 -9.77207747e+04 | -3.97737229e+04 -2.82738680e+05 -9.77207747e+04 37 3.81664320e+04 2.77690518e+05 1.04946254e+05 | 3.81664320e+04 2.77690518e+05 1.04946254e+05 38 -1.94220487e+02 -1.09850141e+02 -8.73561829e+01 | -1.94220487e+02 -1.09850141e+02 -8.73561829e+01 39 -9.45553372e+02 -1.44058352e+03 3.16905350e+03 | -9.45553372e+02 -1.44058352e+03 3.16905350e+03 40 -2.46998111e+03 -1.10453456e+03 -1.80148369e+03 | -2.46998111e+03 -1.10453456e+03 -1.80148369e+03 41 -1.70978529e+04 -1.08285803e+04 8.78887702e+03 | -1.70978529e+04 -1.08285803e+04 8.78887702e+03 42 1.22143950e+04 1.32435895e+04 -1.14285001e+04 | 1.22143950e+04 1.32435895e+04 -1.14285001e+04 43 2.53551093e+03 -5.05578555e+03 -2.45772358e+03 | 2.53551093e+03 -5.05578555e+03 -2.45772358e+03 44 -4.27931520e+04 -6.40212559e+04 -2.13007173e+04 | -4.27931520e+04 -6.40212559e+04 -2.13007173e+04 45 4.85056268e+04 6.00021771e+04 2.80162528e+04 | 4.85056268e+04 6.00021771e+04 2.80162528e+04 46 3.38928122e+04 -5.72527988e+03 1.07794624e+04 | 3.38928122e+04 -5.72527988e+03 1.07794624e+04 47 -2.07717758e+03 -9.50197300e+02 2.23288281e+03 | -2.07717758e+03 -9.50197300e+02 2.23288281e+03 48 -3.58115312e+03 -1.67132614e+03 -5.21941491e+03 | -3.58115312e+03 -1.67132614e+03 -5.21941491e+03 49 4.45915284e+06 -1.85763279e+06 -3.01336783e+06 | 4.45915284e+06 -1.85763279e+06 -3.01336783e+06 50 4.34325207e+03 -3.30728393e+03 5.96593741e+03 | 4.34325207e+03 -3.30728393e+03 5.96593741e+03 51 -3.98155548e+05 3.13915905e+05 -1.55276292e+05 | -3.98155548e+05 3.13915905e+05 -1.55276292e+05 52 1.47092614e+03 8.41024883e+02 -1.87554399e+03 | 1.47092614e+03 8.41024883e+02 -1.87554399e+03 53 3.20262726e+02 2.46644200e+02 4.88185040e+02 | 3.20262726e+02 2.46644200e+02 4.88185040e+02 54 -4.45811443e+06 1.86144149e+06 3.01897804e+06 | -4.45811443e+06 1.86144149e+06 3.01897804e+06 55 -2.58516851e+02 2.29120293e+02 2.28709693e+02 | -2.58516851e+02 2.29120293e+02 2.28709693e+02 56 -6.34861213e+05 6.55913583e+05 2.80666478e+05 | -6.34861213e+05 6.55913583e+05 2.80666478e+05 57 -2.48356820e+03 8.44201633e+03 1.75158011e+04 | -2.48356820e+03 8.44201633e+03 1.75158011e+04 58 1.51234995e+07 -2.14449501e+07 7.08510036e+07 | 1.51234995e+07 -2.14449501e+07 7.08510036e+07 59 2.60207357e+05 -7.07859242e+04 2.52940385e+05 | 2.60207357e+05 -7.07859242e+04 2.52940385e+05 60 1.17345603e+03 7.15475013e+03 1.83431790e+03 | 1.17345603e+03 7.15475013e+03 1.83431790e+03 61 1.31625465e+02 1.01561651e+02 1.76816553e+02 | 1.31625465e+02 1.01561651e+02 1.76816553e+02 62 3.98218713e+05 -3.13183218e+05 1.55322510e+05 | 3.98218713e+05 -3.13183218e+05 1.55322510e+05 63 9.93390139e+01 1.70802676e+02 1.05312154e+02 | 9.93390139e+01 1.70802676e+02 1.05312154e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sn (Configuration in file "config-Sn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [49, 54, 51, 9, 5, 4, 50, 23, 34, 3, 16, 52, 59, 27, 46, 37, 10, 53, 57, 61, 62, 35, 30, 7, 36, 45, 42, 13, 48, 43, 22, 60, 41, 55, 8, 21, 24, 15, 40, 63, 38, 32, 26, 29, 58, 25, 14, 56, 28, 0, 6, 2, 11, 17, 1, 33, 47, 18, 44, 12, 31, 19, 20, 39] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 70083.88181088795 V(r_1,...,r_N) = 70083.881810888 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.70135899e+00 -7.95666340e+00 -5.08592269e+00 | -3.70135899e+00 -7.95666340e+00 -5.08592269e+00 1 -5.55317712e+03 -2.07995284e+03 1.91170656e+03 | -5.55317712e+03 -2.07995284e+03 1.91170656e+03 2 5.55781364e+03 2.06552411e+03 -1.95316529e+03 | 5.55781364e+03 2.06552411e+03 -1.95316529e+03 3 -9.59088755e+03 -2.47116736e+03 6.04973373e+03 | -9.59088755e+03 -2.47116736e+03 6.04973373e+03 4 -1.76254755e+03 -2.59402926e+03 -3.09644961e+03 | -1.76254755e+03 -2.59402926e+03 -3.09644961e+03 5 1.75821297e+03 2.57606919e+03 3.10881244e+03 | 1.75821297e+03 2.57606919e+03 3.10881244e+03 6 -1.04290025e+04 -2.26809388e+04 -2.56198349e+04 | -1.04290025e+04 -2.26809388e+04 -2.56198349e+04 7 1.03809879e+04 2.26207858e+04 2.55092465e+04 | 1.03809879e+04 2.26207858e+04 2.55092465e+04 8 -2.43246890e+00 3.16464533e+00 2.89976941e+00 | -2.43246890e+00 3.16464533e+00 2.89976941e+00 9 -3.95797464e+02 1.48444053e+02 -2.74094650e+02 | -3.95797464e+02 1.48444053e+02 -2.74094650e+02 10 -1.03941033e+01 4.43861661e+01 -6.00461625e+01 | -1.03941033e+01 4.43861661e+01 -6.00461625e+01 11 2.32353836e+02 -1.23229150e+02 -3.72937811e+01 | 2.32353836e+02 -1.23229150e+02 -3.72937811e+01 12 -1.77692482e+04 -2.00103196e+04 -1.95050282e+04 | -1.77692482e+04 -2.00103196e+04 -1.95050282e+04 13 1.81301676e+04 1.98141469e+04 1.98085826e+04 | 1.81301676e+04 1.98141469e+04 1.98085826e+04 14 -5.06234053e+04 -1.83005449e+04 -2.41891298e+04 | -5.06234053e+04 -1.83005449e+04 -2.41891298e+04 15 5.07633047e+04 1.74737873e+04 2.51275317e+04 | 5.07633047e+04 1.74737873e+04 2.51275317e+04 16 -1.48740465e+03 -9.94964056e+02 -9.76368653e+02 | -1.48740465e+03 -9.94964056e+02 -9.76368653e+02 17 -7.81072849e+04 3.03658679e+04 -5.08000400e+04 | -7.81072849e+04 3.03658679e+04 -5.08000400e+04 18 -4.72874094e-01 -3.24287861e+00 -7.56189628e-01 | -4.72874094e-01 -3.24287861e+00 -7.56189628e-01 19 -3.51041319e+04 2.68402745e+04 -2.86495904e+04 | -3.51041319e+04 2.68402745e+04 -2.86495904e+04 20 7.95320417e+04 -2.94045053e+04 5.17082200e+04 | 7.95320417e+04 -2.94045053e+04 5.17082200e+04 21 -1.77951857e+04 1.31658212e+04 -5.62479434e+03 | -1.77951857e+04 1.31658212e+04 -5.62479434e+03 22 -1.02783144e+03 -4.61398664e+02 -5.46258681e+02 | -1.02783144e+03 -4.61398664e+02 -5.46258681e+02 23 1.03275863e+03 4.58501407e+02 5.40093438e+02 | 1.03275863e+03 4.58501407e+02 5.40093438e+02 24 9.23036472e+03 3.28925962e+03 -7.12664724e+03 | 9.23036472e+03 3.28925962e+03 -7.12664724e+03 25 -7.21948656e+04 -1.89271049e+04 1.53419059e+04 | -7.21948656e+04 -1.89271049e+04 1.53419059e+04 26 7.21134609e+04 1.85771241e+04 -1.56009191e+04 | 7.21134609e+04 1.85771241e+04 -1.56009191e+04 27 9.06617349e+01 3.35494520e+02 2.40853715e+02 | 9.06617349e+01 3.35494520e+02 2.40853715e+02 28 -1.69124041e+02 1.71559476e+02 3.80826812e+01 | -1.69124041e+02 1.71559476e+02 3.80826812e+01 29 3.11875372e+01 2.60849658e+01 6.72287716e+00 | 3.11875372e+01 2.60849658e+01 6.72287716e+00 30 2.76677794e+04 -3.67972619e+04 2.09401794e+04 | 2.76677794e+04 -3.67972619e+04 2.09401794e+04 31 7.33152363e+03 1.00663810e+04 7.63651994e+03 | 7.33152363e+03 1.00663810e+04 7.63651994e+03 32 -2.22270892e+00 -4.19142818e+01 -7.27456320e+01 | -2.22270892e+00 -4.19142818e+01 -7.27456320e+01 33 5.04608729e+04 -6.48323237e+04 -6.53499082e+04 | 5.04608729e+04 -6.48323237e+04 -6.53499082e+04 34 -8.59594683e+01 -5.78400041e+01 -1.28068603e+02 | -8.59594683e+01 -5.78400041e+01 -1.28068603e+02 35 -2.26013110e+04 2.48005910e+04 -2.60160248e+04 | -2.26013110e+04 2.48005910e+04 -2.60160248e+04 36 -3.36948460e+03 -4.25684511e+03 -4.02331089e+03 | -3.36948460e+03 -4.25684511e+03 -4.02331089e+03 37 3.36048552e+03 4.25322035e+03 4.02392884e+03 | 3.36048552e+03 4.25322035e+03 4.02392884e+03 38 -5.05269067e+04 6.47862742e+04 6.53215826e+04 | -5.05269067e+04 6.47862742e+04 6.53215826e+04 39 7.72503350e+01 9.33324160e+01 9.60701030e+01 | 7.72503350e+01 9.33324160e+01 9.60701030e+01 40 -1.51315612e+01 -5.22761259e+01 -4.21724757e+01 | -1.51315612e+01 -5.22761259e+01 -4.21724757e+01 41 7.13500406e+02 -9.95782092e+02 -8.26340919e+02 | 7.13500406e+02 -9.95782092e+02 -8.26340919e+02 42 6.28982238e+02 3.12738389e+02 -2.95413387e+02 | 6.28982238e+02 3.12738389e+02 -2.95413387e+02 43 -1.72805720e+00 -2.77874908e-01 -6.89679462e-02 | -1.72805720e+00 -2.77874908e-01 -6.89679462e-02 44 2.55316773e+00 -6.21926365e+00 1.75583424e+00 | 2.55316773e+00 -6.21926365e+00 1.75583424e+00 45 -1.81515914e+00 3.87786883e+00 -1.34413540e+00 | -1.81515914e+00 3.87786883e+00 -1.34413540e+00 46 2.17672522e+04 -2.42681685e+04 2.72736352e+04 | 2.17672522e+04 -2.42681685e+04 2.72736352e+04 47 -2.91889753e+02 -4.32274630e+02 2.04282829e+02 | -2.91889753e+02 -4.32274630e+02 2.04282829e+02 48 -5.66363493e+03 -1.22737586e+04 -8.50636429e+03 | -5.66363493e+03 -1.22737586e+04 -8.50636429e+03 49 4.75295201e+03 1.12914928e+04 8.95253688e+03 | 4.75295201e+03 1.12914928e+04 8.95253688e+03 50 2.37980679e+02 3.25525742e+02 -1.65863087e+03 | 2.37980679e+02 3.25525742e+02 -1.65863087e+03 51 3.31899194e+02 9.83381026e+02 1.25885275e+03 | 3.31899194e+02 9.83381026e+02 1.25885275e+03 52 -1.12138158e+02 1.09768739e+01 2.59891341e+02 | -1.12138158e+02 1.09768739e+01 2.59891341e+02 53 3.32633557e+01 3.20461857e+01 3.46096157e+01 | 3.32633557e+01 3.20461857e+01 3.46096157e+01 54 -1.72000833e+03 -1.64636653e+03 -1.10629751e+03 | -1.72000833e+03 -1.64636653e+03 -1.10629751e+03 55 1.71680713e+03 1.64346785e+03 1.10931856e+03 | 1.71680713e+03 1.64346785e+03 1.10931856e+03 56 1.79352054e+04 -1.32134116e+04 5.60285035e+03 | 1.79352054e+04 -1.32134116e+04 5.60285035e+03 57 1.46826005e+02 -2.91698125e+02 -1.50562627e+02 | 1.46826005e+02 -2.91698125e+02 -1.50562627e+02 58 8.56023456e+01 -1.22262511e+02 8.93366867e+01 | 8.56023456e+01 -1.22262511e+02 8.93366867e+01 59 4.78917919e+00 7.85772948e+00 9.08418763e+00 | 4.78917919e+00 7.85772948e+00 9.08418763e+00 60 2.98960344e+02 3.78515757e+02 -1.93483064e+02 | 2.98960344e+02 3.78515757e+02 -1.93483064e+02 61 6.82900456e+01 9.41048467e+01 5.28444573e+01 | 6.82900456e+01 9.41048467e+01 5.28444573e+01 62 -1.55443356e+02 2.33195674e+02 6.88093043e+01 | -1.55443356e+02 2.33195674e+02 6.88093043e+01 63 9.84772384e+01 5.47596137e+01 1.05758322e+02 | 9.84772384e+01 5.47596137e+01 1.05758322e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sr (Configuration in file "config-Sr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [21, 35, 32, 53, 49, 10, 34, 44, 27, 45, 5, 26, 54, 50, 56, 41, 63, 28, 19, 18, 37, 0, 61, 51, 52, 42, 11, 8, 17, 31, 47, 29, 2, 59, 6, 1, 57, 20, 40, 43, 38, 15, 25, 39, 7, 9, 55, 30, 60, 4, 13, 23, 24, 3, 12, 46, 14, 36, 62, 33, 48, 22, 58, 16] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1326411.8257561221 V(r_1,...,r_N) = 1326411.8257561242 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.85674425e+01 -9.02763304e+01 -5.24223632e+01 | -7.85674425e+01 -9.02763304e+01 -5.24223632e+01 1 -2.78764313e+06 -1.60911195e+06 1.31086394e+06 | -2.78764313e+06 -1.60911195e+06 1.31086394e+06 2 2.78787793e+06 1.60943100e+06 -1.31155395e+06 | 2.78787793e+06 1.60943100e+06 -1.31155395e+06 3 6.00664131e+03 -2.21334487e+03 -3.29310295e+03 | 6.00664131e+03 -2.21334487e+03 -3.29310295e+03 4 1.38121132e+02 -4.37521896e+02 3.02989818e+02 | 1.38121132e+02 -4.37521896e+02 3.02989818e+02 5 -3.94652793e+02 2.82076159e+02 -1.77189355e+02 | -3.94652793e+02 2.82076159e+02 -1.77189355e+02 6 -3.50268326e+02 9.88711270e+01 3.72129655e+02 | -3.50268326e+02 9.88711270e+01 3.72129655e+02 7 -3.03271927e+04 -2.93181315e+04 4.20921004e+04 | -3.03271927e+04 -2.93181315e+04 4.20921004e+04 8 -1.03931859e+05 -1.17146969e+05 -7.98512000e+04 | -1.03931859e+05 -1.17146969e+05 -7.98512000e+04 9 1.04021483e+05 1.15652695e+05 7.89238725e+04 | 1.04021483e+05 1.15652695e+05 7.89238725e+04 10 1.07012504e+02 4.04642534e+01 -4.12413010e+01 | 1.07012504e+02 4.04642534e+01 -4.12413010e+01 11 9.66973569e+01 -2.80411768e+01 -8.96037643e+01 | 9.66973569e+01 -2.80411768e+01 -8.96037643e+01 12 -1.09423804e+04 -1.16569053e+04 -8.79873122e+03 | -1.09423804e+04 -1.16569053e+04 -8.79873122e+03 13 1.11133219e+04 1.15290329e+04 8.72351042e+03 | 1.11133219e+04 1.15290329e+04 8.72351042e+03 14 2.81879524e+02 1.56454948e+03 5.50345554e+02 | 2.81879524e+02 1.56454948e+03 5.50345554e+02 15 -1.83074605e+05 3.24165388e+05 -1.21927214e+05 | -1.83074605e+05 3.24165388e+05 -1.21927214e+05 16 -2.64445020e+03 -4.73912749e+03 -3.08226612e+03 | -2.64445020e+03 -4.73912749e+03 -3.08226612e+03 17 2.58967325e+03 4.75873823e+03 3.02569642e+03 | 2.58967325e+03 4.75873823e+03 3.02569642e+03 18 -4.90371352e+02 -1.83636360e+02 -8.19628424e+02 | -4.90371352e+02 -1.83636360e+02 -8.19628424e+02 19 -2.78467962e+02 8.13324930e+02 -2.77835966e+02 | -2.78467962e+02 8.13324930e+02 -2.77835966e+02 20 2.91908820e+04 2.76030605e+04 -4.57327978e+04 | 2.91908820e+04 2.76030605e+04 -4.57327978e+04 21 -3.43776019e+04 2.63292209e+04 -2.82762899e+04 | -3.43776019e+04 2.63292209e+04 -2.82762899e+04 22 -1.19133944e+04 -1.24274637e+04 -7.43913737e+03 | -1.19133944e+04 -1.24274637e+04 -7.43913737e+03 23 1.12438221e+04 1.31836037e+04 6.92855036e+03 | 1.12438221e+04 1.31836037e+04 6.92855036e+03 24 7.51523109e+00 1.35922456e+01 -7.74125829e+01 | 7.51523109e+00 1.35922456e+01 -7.74125829e+01 25 3.10034508e+03 -1.33521366e+03 -1.74636650e+03 | 3.10034508e+03 -1.33521366e+03 -1.74636650e+03 26 1.69652966e+02 -3.81512648e+02 -1.35224749e+03 | 1.69652966e+02 -3.81512648e+02 -1.35224749e+03 27 2.48486574e+02 6.87363090e+02 5.24200137e+02 | 2.48486574e+02 6.87363090e+02 5.24200137e+02 28 2.21176350e+04 1.03082552e+05 -9.67370152e+04 | 2.21176350e+04 1.03082552e+05 -9.67370152e+04 29 1.38152740e+03 -1.19908582e+03 -3.56773312e+02 | 1.38152740e+03 -1.19908582e+03 -3.56773312e+02 30 -2.23394683e+03 1.34905786e+03 2.76339865e+03 | -2.23394683e+03 1.34905786e+03 2.76339865e+03 31 -7.29412872e+05 3.02690309e+05 -8.95284496e+03 | -7.29412872e+05 3.02690309e+05 -8.95284496e+03 32 -2.45331444e+01 -5.22526360e+01 -2.75416722e+01 | -2.45331444e+01 -5.22526360e+01 -2.75416722e+01 33 4.05889622e+06 -3.76853337e+06 -4.10163256e+06 | 4.05889622e+06 -3.76853337e+06 -4.10163256e+06 34 3.51883690e+03 4.75198925e+02 -4.37344436e+03 | 3.51883690e+03 4.75198925e+02 -4.37344436e+03 35 7.48872623e+04 -6.98521586e+04 -4.25299481e+04 | 7.48872623e+04 -6.98521586e+04 -4.25299481e+04 36 -1.85674840e+04 -2.28738672e+04 -7.91337415e+03 | -1.85674840e+04 -2.28738672e+04 -7.91337415e+03 37 1.84729821e+04 2.27858110e+04 8.01216613e+03 | 1.84729821e+04 2.27858110e+04 8.01216613e+03 38 -4.07598501e+06 3.75460256e+06 4.07989647e+06 | -4.07598501e+06 3.75460256e+06 4.07989647e+06 39 1.32060288e+04 1.31189043e+04 2.59307710e+04 | 1.32060288e+04 1.31189043e+04 2.59307710e+04 40 1.36542821e+01 -6.58601406e+02 5.22763839e+02 | 1.36542821e+01 -6.58601406e+02 5.22763839e+02 41 1.84711279e+02 -1.94602663e+03 -1.34845151e+03 | 1.84711279e+02 -1.94602663e+03 -1.34845151e+03 42 1.60838086e+05 -4.28139347e+05 2.18425236e+05 | 1.60838086e+05 -4.28139347e+05 2.18425236e+05 43 3.98566929e+04 -5.21980630e+04 -7.22042281e+04 | 3.98566929e+04 -5.21980630e+04 -7.22042281e+04 44 1.90681962e+02 -1.78833757e+02 -3.65307695e+01 | 1.90681962e+02 -1.78833757e+02 -3.65307695e+01 45 3.75190177e+01 2.70089235e+01 6.15251866e+01 | 3.75190177e+01 2.70089235e+01 6.15251866e+01 46 -6.61144734e+03 -4.35495286e+03 -5.19287430e+03 | -6.61144734e+03 -4.35495286e+03 -5.19287430e+03 47 6.25316508e+03 5.06813165e+03 9.28740839e+03 | 6.25316508e+03 5.06813165e+03 9.28740839e+03 48 -5.42938479e+03 3.68767210e+03 6.65965662e+03 | -5.42938479e+03 3.68767210e+03 6.65965662e+03 49 -2.19467020e+05 -6.97976106e+04 1.65928227e+05 | -2.19467020e+05 -6.97976106e+04 1.65928227e+05 50 2.19284071e+05 6.92509284e+04 -1.65501170e+05 | 2.19284071e+05 6.92509284e+04 -1.65501170e+05 51 4.46670658e+02 6.10876169e+02 4.02859461e+02 | 4.46670658e+02 6.10876169e+02 4.02859461e+02 52 -7.62332831e+04 7.07466658e+04 4.14622293e+04 | -7.62332831e+04 7.07466658e+04 4.14622293e+04 53 -6.20936559e+03 -4.51102587e+03 4.76734673e+03 | -6.20936559e+03 -4.51102587e+03 4.76734673e+03 54 -4.52434914e+02 -1.46163760e+03 -1.50229706e+03 | -4.52434914e+02 -1.46163760e+03 -1.50229706e+03 55 2.66567968e+02 1.57160789e+03 1.79574639e+03 | 2.66567968e+02 1.57160789e+03 1.79574639e+03 56 3.38519678e+04 -2.74549725e+04 2.86085076e+04 | 3.38519678e+04 -2.74549725e+04 2.86085076e+04 57 8.45705752e+04 -5.20410594e+05 -6.64315405e+05 | 8.45705752e+04 -5.20410594e+05 -6.64315405e+05 58 7.28915651e+05 -3.00658745e+05 9.70680192e+03 | 7.28915651e+05 -3.00658745e+05 9.70680192e+03 59 9.94814962e+01 4.81761453e+01 1.84632073e+02 | 9.94814962e+01 4.81761453e+01 1.84632073e+02 60 -4.40109727e+04 4.46092180e+04 6.45864935e+04 | -4.40109727e+04 4.46092180e+04 6.45864935e+04 61 5.97240451e+03 8.53614296e+03 6.30596462e+03 | 5.97240451e+03 8.53614296e+03 6.30596462e+03 62 -7.89382035e+04 5.24034674e+05 6.58710230e+05 | -7.89382035e+04 5.24034674e+05 6.58710230e+05 63 5.67045860e+02 9.02751870e+02 8.87321417e+02 | 5.67045860e+02 9.02751870e+02 8.87321417e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [16, 2, 1, 34, 61, 38, 30, 44, 13, 40, 28, 41, 60, 8, 23, 17, 0, 15, 42, 50, 24, 39, 63, 14, 20, 46, 59, 52, 10, 49, 6, 35, 54, 56, 3, 31, 53, 43, 5, 21, 9, 11, 18, 37, 7, 55, 25, 58, 62, 29, 19, 57, 27, 36, 32, 45, 33, 51, 47, 26, 12, 4, 48, 22] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 4105598.879653155 V(r_1,...,r_N) = 4105598.879653153 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.29083084e+03 -1.56581487e+03 -1.58526241e+03 | -1.29083084e+03 -1.56581487e+03 -1.58526241e+03 1 7.34573395e+04 4.27560180e+04 -6.44733683e+04 | 7.34573395e+04 4.27560180e+04 -6.44733683e+04 2 2.10797032e+03 3.88236523e+03 -1.36835926e+04 | 2.10797032e+03 3.88236523e+03 -1.36835926e+04 3 1.58296220e+06 -3.15463229e+06 -2.61363942e+06 | 1.58296220e+06 -3.15463229e+06 -2.61363942e+06 4 1.83608826e+04 -8.55156663e+04 5.10582546e+04 | 1.83608826e+04 -8.55156663e+04 5.10582546e+04 5 3.69648018e+04 4.21479380e+05 -8.18191194e+05 | 3.69648018e+04 4.21479380e+05 -8.18191194e+05 6 -9.56071692e+04 3.73139328e+04 2.18407990e+04 | -9.56071692e+04 3.73139328e+04 2.18407990e+04 7 -1.64791572e+06 -1.23505418e+06 9.90433630e+05 | -1.64791572e+06 -1.23505418e+06 9.90433630e+05 8 -1.10907083e+03 -6.01569241e+02 -9.92248526e+02 | -1.10907083e+03 -6.01569241e+02 -9.92248526e+02 9 -1.89361366e+04 3.26454779e+04 -2.99685928e+04 | -1.89361366e+04 3.26454779e+04 -2.99685928e+04 10 2.26559398e+03 2.34042528e+03 -2.79746266e+03 | 2.26559398e+03 2.34042528e+03 -2.79746266e+03 11 4.11181948e+03 -3.52952876e+03 -7.34657268e+02 | 4.11181948e+03 -3.52952876e+03 -7.34657268e+02 12 1.80427081e+04 -3.53591481e+04 3.29478254e+04 | 1.80427081e+04 -3.53591481e+04 3.29478254e+04 13 1.64178414e+02 8.15986876e+01 7.43264044e+01 | 1.64178414e+02 8.15986876e+01 7.43264044e+01 14 4.49620860e+02 6.50842170e+03 -1.02034299e+04 | 4.49620860e+02 6.50842170e+03 -1.02034299e+04 15 -3.32736076e+03 3.24819057e+03 -6.04164967e+02 | -3.32736076e+03 3.24819057e+03 -6.04164967e+02 16 -1.33952541e+05 -2.38926183e+04 -2.26009492e+04 | -1.33952541e+05 -2.38926183e+04 -2.26009492e+04 17 1.22779664e+05 1.65844306e+04 2.87765670e+04 | 1.22779664e+05 1.65844306e+04 2.87765670e+04 18 1.04120884e+04 6.56553712e+03 -7.79324745e+03 | 1.04120884e+04 6.56553712e+03 -7.79324745e+03 19 -1.80942913e+02 1.68130528e+03 9.43421455e+02 | -1.80942913e+02 1.68130528e+03 9.43421455e+02 20 6.52157301e+04 4.39291759e+06 1.62803060e+06 | 6.52157301e+04 4.39291759e+06 1.62803060e+06 21 8.26898488e+02 3.88690918e+03 -3.48518542e+03 | 8.26898488e+02 3.88690918e+03 -3.48518542e+03 22 -8.64899463e+06 -8.38476681e+06 -5.56160674e+05 | -8.64899463e+06 -8.38476681e+06 -5.56160674e+05 23 8.64899915e+06 8.38491389e+06 5.56118776e+05 | 8.64899915e+06 8.38491389e+06 5.56118776e+05 24 -2.81655489e+02 -2.79994178e+02 -1.92765373e+02 | -2.81655489e+02 -2.79994178e+02 -1.92765373e+02 25 -4.20779721e+04 -9.25655772e+05 5.41863481e+05 | -4.20779721e+04 -9.25655772e+05 5.41863481e+05 26 2.82572212e+04 1.04646362e+06 -7.10183941e+05 | 2.82572212e+04 1.04646362e+06 -7.10183941e+05 27 5.97300940e+00 6.21207459e-01 7.98001802e+00 | 5.97300940e+00 6.21207459e-01 7.98001802e+00 28 1.03522807e+04 -1.17010136e+05 1.68906826e+05 | 1.03522807e+04 -1.17010136e+05 1.68906826e+05 29 1.69718536e+03 -2.84052086e+03 -3.57010700e+03 | 1.69718536e+03 -2.84052086e+03 -3.57010700e+03 30 -1.45504299e+05 -1.86334037e+05 -3.79162719e+04 | -1.45504299e+05 -1.86334037e+05 -3.79162719e+04 31 1.46171548e+05 1.86238448e+05 3.80958157e+04 | 1.46171548e+05 1.86238448e+05 3.80958157e+04 32 -6.91478692e+02 -5.36069261e+02 -6.08806182e+02 | -6.91478692e+02 -5.36069261e+02 -6.08806182e+02 33 -1.22037575e+05 -1.83879995e+05 2.14718678e+05 | -1.22037575e+05 -1.83879995e+05 2.14718678e+05 34 4.11912911e+04 1.09399056e+05 -3.19194296e+05 | 4.11912911e+04 1.09399056e+05 -3.19194296e+05 35 6.28894919e+04 5.88266664e+04 1.18482992e+05 | 6.28894919e+04 5.88266664e+04 1.18482992e+05 36 4.31478076e+02 -1.01485538e+03 3.68371861e+02 | 4.31478076e+02 -1.01485538e+03 3.68371861e+02 37 -2.03617802e+02 2.01519788e+02 8.94318864e+02 | -2.03617802e+02 2.01519788e+02 8.94318864e+02 38 -1.35908654e+06 -7.37757816e+05 -4.95923166e+05 | -1.35908654e+06 -7.37757816e+05 -4.95923166e+05 39 1.35851502e+06 7.37492777e+05 4.96201394e+05 | 1.35851502e+06 7.37492777e+05 4.96201394e+05 40 -4.05878637e+04 -4.30120716e+05 8.23410757e+05 | -4.05878637e+04 -4.30120716e+05 8.23410757e+05 41 9.89744365e+05 -3.99496269e+05 -1.12577562e+06 | 9.89744365e+05 -3.99496269e+05 -1.12577562e+06 42 -3.44989377e+06 -5.06674039e+06 -4.50056792e+06 | -3.44989377e+06 -5.06674039e+06 -4.50056792e+06 43 3.46127067e+06 5.06794277e+06 4.50430432e+06 | 3.46127067e+06 5.06794277e+06 4.50430432e+06 44 -3.27082309e+05 -1.40277187e+05 -2.02463478e+05 | -3.27082309e+05 -1.40277187e+05 -2.02463478e+05 45 3.27283565e+05 1.40054633e+05 2.02697010e+05 | 3.27283565e+05 1.40054633e+05 2.02697010e+05 46 -9.92673652e+05 3.96371168e+05 1.12697500e+06 | -9.92673652e+05 3.96371168e+05 1.12697500e+06 47 -9.34267924e+03 -1.74218184e+04 1.89309436e+04 | -9.34267924e+03 -1.74218184e+04 1.89309436e+04 48 -1.55692309e+03 -5.95320918e+02 -9.63635783e+02 | -1.55692309e+03 -5.95320918e+02 -9.63635783e+02 49 -2.75973821e+05 -1.96475885e+05 4.98247008e+04 | -2.75973821e+05 -1.96475885e+05 4.98247008e+04 50 2.68190962e+05 1.96566254e+05 -5.68325757e+04 | 2.68190962e+05 1.96566254e+05 -5.68325757e+04 51 3.71893692e+03 5.86891093e+03 6.24944095e+02 | 3.71893692e+03 5.86891093e+03 6.24944095e+02 52 3.28208225e+03 -5.59877661e+03 7.18051340e+03 | 3.28208225e+03 -5.59877661e+03 7.18051340e+03 53 -7.76892173e+05 -2.45502105e+05 3.14834948e+05 | -7.76892173e+05 -2.45502105e+05 3.14834948e+05 54 -6.23778125e+04 -4.43090145e+04 -9.82056524e+04 | -6.23778125e+04 -4.43090145e+04 -9.82056524e+04 55 6.16979241e+04 4.51218260e+04 9.87365950e+04 | 6.16979241e+04 4.51218260e+04 9.87365950e+04 56 1.92925925e+04 1.12819039e+04 -1.02847048e+04 | 1.92925925e+04 1.12819039e+04 -1.02847048e+04 57 -2.40797057e+06 1.16099885e+06 -1.52945884e+06 | -2.40797057e+06 1.16099885e+06 -1.52945884e+06 58 -4.26321250e+04 -4.63044565e+04 -9.91220858e+04 | -4.26321250e+04 -4.63044565e+04 -9.91220858e+04 59 4.16030969e+04 4.95996845e+04 1.01931488e+05 | 4.16030969e+04 4.95996845e+04 1.01931488e+05 60 2.41908158e+06 -1.14730874e+06 1.50652201e+06 | 2.41908158e+06 -1.14730874e+06 1.50652201e+06 61 6.24669446e+02 -1.07354763e+02 4.95037348e+02 | 6.24669446e+02 -1.07354763e+02 4.95037348e+02 62 7.74424023e+05 2.49883224e+05 -3.09653540e+05 | 7.74424023e+05 2.49883224e+05 -3.09653540e+05 63 1.33463020e+03 1.36745863e+03 1.59852523e+03 | 1.33463020e+03 1.36745863e+03 1.59852523e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tb (Configuration in file "config-Tb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [12, 8, 23, 21, 44, 27, 51, 63, 1, 31, 42, 16, 0, 46, 25, 58, 11, 40, 20, 57, 18, 3, 61, 2, 36, 14, 33, 5, 34, 37, 35, 9, 60, 26, 28, 30, 24, 29, 50, 53, 17, 56, 10, 59, 4, 54, 13, 48, 47, 62, 38, 6, 55, 39, 45, 52, 41, 19, 15, 43, 32, 22, 49, 7] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 5193910.066248733 V(r_1,...,r_N) = 5193910.066248735 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.99355941e+04 -3.93570790e+05 -4.91363641e+05 | 1.99355941e+04 -3.93570790e+05 -4.91363641e+05 1 1.78960711e+06 -3.99982285e+06 -2.02456756e+06 | 1.78960711e+06 -3.99982285e+06 -2.02456756e+06 2 -8.10365604e+01 -1.07330232e+03 -1.14167084e+03 | -8.10365604e+01 -1.07330232e+03 -1.14167084e+03 3 5.42212596e+03 6.51175211e+02 -6.16105346e+03 | 5.42212596e+03 6.51175211e+02 -6.16105346e+03 4 4.10992632e+03 -3.47870569e+03 1.75112873e+03 | 4.10992632e+03 -3.47870569e+03 1.75112873e+03 5 1.38853015e+06 -6.23963721e+05 -7.68687387e+05 | 1.38853015e+06 -6.23963721e+05 -7.68687387e+05 6 -1.81477490e+06 4.39568544e+06 2.51352515e+06 | -1.81477490e+06 4.39568544e+06 2.51352515e+06 7 1.57861694e+06 -1.00257902e+07 2.01087117e+07 | 1.57861694e+06 -1.00257902e+07 2.01087117e+07 8 -1.98526261e+04 -2.75023645e+04 -3.92070682e+04 | -1.98526261e+04 -2.75023645e+04 -3.92070682e+04 9 -6.30380135e+05 8.60138472e+05 -6.02839898e+05 | -6.30380135e+05 8.60138472e+05 -6.02839898e+05 10 -1.50859935e+04 -6.82963837e+03 -2.31538969e+04 | -1.50859935e+04 -6.82963837e+03 -2.31538969e+04 11 2.37741635e+04 7.45219983e+03 1.31915166e+04 | 2.37741635e+04 7.45219983e+03 1.31915166e+04 12 6.29438471e+05 -8.55721313e+05 6.16265635e+05 | 6.29438471e+05 -8.55721313e+05 6.16265635e+05 13 2.65275791e+04 4.15251875e+03 2.00435547e+04 | 2.65275791e+04 4.15251875e+03 2.00435547e+04 14 -4.15547156e+06 -3.25495238e+06 -3.00148220e+06 | -4.15547156e+06 -3.25495238e+06 -3.00148220e+06 15 4.14433464e+06 3.26809321e+06 3.01298403e+06 | 4.14433464e+06 3.26809321e+06 3.01298403e+06 16 -6.49177039e+02 -4.01516108e+02 -1.04972199e+03 | -6.49177039e+02 -4.01516108e+02 -1.04972199e+03 17 -1.37548648e+04 4.01344177e+04 -3.16612030e+04 | -1.37548648e+04 4.01344177e+04 -3.16612030e+04 18 -6.26513826e+03 -4.21345512e+03 -2.73551801e+03 | -6.26513826e+03 -4.21345512e+03 -2.73551801e+03 19 5.53329893e+03 4.70291260e+03 1.41192118e+03 | 5.53329893e+03 4.70291260e+03 1.41192118e+03 20 -1.57927743e+06 1.01300506e+07 -2.01285586e+07 | -1.57927743e+06 1.01300506e+07 -2.01285586e+07 21 2.18463959e+04 -3.72222637e+04 -2.67524398e+04 | 2.18463959e+04 -3.72222637e+04 -2.67524398e+04 22 -4.29092028e+03 -1.89817853e+03 -3.05604799e+03 | -4.29092028e+03 -1.89817853e+03 -3.05604799e+03 23 -2.24522920e+04 1.16791500e+04 -3.50618923e+04 | -2.24522920e+04 1.16791500e+04 -3.50618923e+04 24 -1.81012765e+03 -3.24626556e+03 -5.00124316e+03 | -1.81012765e+03 -3.24626556e+03 -5.00124316e+03 25 -5.24269893e+02 3.95896838e+03 4.04958035e+03 | -5.24269893e+02 3.95896838e+03 4.04958035e+03 26 -1.22484841e+02 2.50385298e+02 -1.45118098e+03 | -1.22484841e+02 2.50385298e+02 -1.45118098e+03 27 6.82976451e+02 3.28232469e+02 7.35213813e+02 | 6.82976451e+02 3.28232469e+02 7.35213813e+02 28 2.71028189e+02 2.56803843e+03 3.14081186e+03 | 2.71028189e+02 2.56803843e+03 3.14081186e+03 29 3.33144645e+03 -2.83975569e+03 -8.20464574e+02 | 3.33144645e+03 -2.83975569e+03 -8.20464574e+02 30 -7.09502558e+05 -3.05521074e+05 -8.26245409e+05 | -7.09502558e+05 -3.05521074e+05 -8.26245409e+05 31 6.36281010e+05 3.93073758e+05 7.22449976e+05 | 6.36281010e+05 3.93073758e+05 7.22449976e+05 32 -4.00236647e+03 -3.83089429e+03 -4.22429278e+03 | -4.00236647e+03 -3.83089429e+03 -4.22429278e+03 33 -9.67664024e+04 1.18645569e+05 -2.72177933e+05 | -9.67664024e+04 1.18645569e+05 -2.72177933e+05 34 -1.37885849e+06 4.88836552e+05 8.04356562e+05 | -1.37885849e+06 4.88836552e+05 8.04356562e+05 35 -1.64673498e+04 -1.44955913e+04 8.83593407e+03 | -1.64673498e+04 -1.44955913e+04 8.83593407e+03 36 1.78751462e+05 -1.86826414e+05 2.38326125e+05 | 1.78751462e+05 -1.86826414e+05 2.38326125e+05 37 -2.19687243e+04 -2.14266603e+03 3.14428624e+04 | -2.19687243e+04 -2.14266603e+03 3.14428624e+04 38 -1.10991383e+05 5.13187053e+04 3.07209369e+04 | -1.10991383e+05 5.13187053e+04 3.07209369e+04 39 1.55364423e+04 1.13497299e+04 1.70932007e+04 | 1.55364423e+04 1.13497299e+04 1.70932007e+04 40 -2.18845754e+05 -1.42993723e+05 -6.18251621e+04 | -2.18845754e+05 -1.42993723e+05 -6.18251621e+04 41 2.11643560e+05 1.15699498e+05 6.24445038e+04 | 2.11643560e+05 1.15699498e+05 6.24445038e+04 42 -9.01145433e+03 -4.52408017e+03 -1.55546977e+04 | -9.01145433e+03 -4.52408017e+03 -1.55546977e+04 43 2.80372317e+04 1.96818908e+04 9.08988958e+03 | 2.80372317e+04 1.96818908e+04 9.08988958e+03 44 -7.03761616e+02 -2.04241516e+03 -8.59444226e+02 | -7.03761616e+02 -2.04241516e+03 -8.59444226e+02 45 1.84206931e+03 1.24375879e+03 1.91137968e+03 | 1.84206931e+03 1.24375879e+03 1.91137968e+03 46 2.73994706e+04 7.29003689e+03 -1.80403313e+04 | 2.73994706e+04 7.29003689e+03 -1.80403313e+04 47 -3.69026417e+03 -3.82310017e+03 5.01646973e+03 | -3.69026417e+03 -3.82310017e+03 5.01646973e+03 48 -4.18792708e+03 -8.07447431e+02 -5.15831708e+03 | -4.18792708e+03 -8.07447431e+02 -5.15831708e+03 49 -1.07070456e+06 1.02989413e+06 -1.79456609e+06 | -1.07070456e+06 1.02989413e+06 -1.79456609e+06 50 4.90055006e+03 2.91265183e+04 6.44738703e+04 | 4.90055006e+03 2.91265183e+04 6.44738703e+04 51 -1.85287634e+06 1.97216042e+06 -4.28779281e+06 | -1.85287634e+06 1.97216042e+06 -4.28779281e+06 52 1.07277155e+06 -1.03194229e+06 1.79645682e+06 | 1.07277155e+06 -1.03194229e+06 1.79645682e+06 53 2.97526773e+03 1.58479856e+03 2.91935435e+03 | 2.97526773e+03 1.58479856e+03 2.91935435e+03 54 -1.02912369e+04 -6.25674773e+03 -3.83635132e+03 | -1.02912369e+04 -6.25674773e+03 -3.83635132e+03 55 7.84828284e+03 8.61473744e+03 5.62097920e+03 | 7.84828284e+03 8.61473744e+03 5.62097920e+03 56 -1.29450177e+05 -1.44772754e+05 -2.85242197e+05 | -1.29450177e+05 -1.44772754e+05 -2.85242197e+05 57 1.23459517e+05 1.73969062e+05 2.61489372e+05 | 1.23459517e+05 1.73969062e+05 2.61489372e+05 58 6.63694676e+04 -8.60217998e+04 1.04992768e+05 | 6.63694676e+04 -8.60217998e+04 1.04992768e+05 59 4.28077485e+03 2.57152091e+03 1.45835463e+03 | 4.28077485e+03 2.57152091e+03 1.45835463e+03 60 2.52547736e+04 -5.74487370e+03 1.68952303e+04 | 2.52547736e+04 -5.74487370e+03 1.68952303e+04 61 5.76117298e+02 8.09875002e+02 3.89349833e+02 | 5.76117298e+02 8.09875002e+02 3.89349833e+02 62 1.84432311e+06 -1.97518460e+06 4.27825349e+06 | 1.84432311e+06 -1.97518460e+06 4.27825349e+06 63 8.89920851e+03 3.74090670e+03 9.82805497e+03 | 8.89920851e+03 3.74090670e+03 9.82805497e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tc (Configuration in file "config-Tc.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [56, 52, 44, 39, 32, 40, 55, 42, 12, 22, 19, 26, 8, 37, 21, 60, 33, 43, 51, 10, 59, 14, 9, 24, 23, 38, 11, 57, 30, 46, 28, 63, 4, 16, 58, 48, 54, 13, 25, 3, 5, 62, 7, 17, 2, 47, 29, 45, 35, 61, 53, 18, 1, 50, 36, 6, 0, 27, 34, 20, 15, 49, 41, 31] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 106982.64445228499 V(r_1,...,r_N) = 106982.64445228518 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.93326209e+03 -3.68634182e+03 -1.26551865e+03 | -4.93326209e+03 -3.68634182e+03 -1.26551865e+03 1 -1.92302412e+02 1.76650641e+03 3.73212900e+03 | -1.92302412e+02 1.76650641e+03 3.73212900e+03 2 -5.26266610e+03 -8.75802644e+03 -1.40277120e+04 | -5.26266610e+03 -8.75802644e+03 -1.40277120e+04 3 8.14334400e+03 1.14239642e+04 1.02933072e+04 | 8.14334400e+03 1.14239642e+04 1.02933072e+04 4 1.49642639e+03 -5.59690470e+02 -6.60592581e+02 | 1.49642639e+03 -5.59690470e+02 -6.60592581e+02 5 -9.03730794e+04 6.55485659e+04 -1.05957339e+05 | -9.03730794e+04 6.55485659e+04 -1.05957339e+05 6 -1.60648454e+02 -6.46470125e+01 -1.53440646e+02 | -1.60648454e+02 -6.46470125e+01 -1.53440646e+02 7 -1.85472321e+03 1.20560617e+03 -3.93193199e+03 | -1.85472321e+03 1.20560617e+03 -3.93193199e+03 8 3.66091468e+01 -1.72838400e+01 -4.31216595e+01 | 3.66091468e+01 -1.72838400e+01 -4.31216595e+01 9 -3.65282403e+03 5.40984655e+03 -4.01729312e+03 | -3.65282403e+03 5.40984655e+03 -4.01729312e+03 10 -1.47696209e+04 -5.23874239e+03 -2.09305028e+04 | -1.47696209e+04 -5.23874239e+03 -2.09305028e+04 11 1.53585868e+04 5.46322610e+03 2.00653390e+04 | 1.53585868e+04 5.46322610e+03 2.00653390e+04 12 2.43495887e+03 -6.84923733e+03 3.46942628e+03 | 2.43495887e+03 -6.84923733e+03 3.46942628e+03 13 1.01177326e+03 7.45481421e+02 9.25757407e+02 | 1.01177326e+03 7.45481421e+02 9.25757407e+02 14 2.21485116e+02 1.91953176e+02 1.37379894e+02 | 2.21485116e+02 1.91953176e+02 1.37379894e+02 15 -2.10977766e+04 3.16538836e+04 -1.03275348e+04 | -2.10977766e+04 3.16538836e+04 -1.03275348e+04 16 -6.06401118e+02 -8.13953128e+02 -8.77712173e+02 | -6.06401118e+02 -8.13953128e+02 -8.77712173e+02 17 -4.58821896e+03 3.92468617e+03 -2.16992316e+03 | -4.58821896e+03 3.92468617e+03 -2.16992316e+03 18 -1.51703952e+04 -2.23407218e+03 -5.61334410e+03 | -1.51703952e+04 -2.23407218e+03 -5.61334410e+03 19 1.51731219e+04 2.21949470e+03 5.62496671e+03 | 1.51731219e+04 2.21949470e+03 5.62496671e+03 20 -2.41010781e+04 -2.61663061e+04 -9.70543145e+03 | -2.41010781e+04 -2.61663061e+04 -9.70543145e+03 21 2.89922760e+04 2.34816060e+04 1.21718082e+04 | 2.89922760e+04 2.34816060e+04 1.21718082e+04 22 -3.90977401e+03 -4.24737968e+03 -5.22910151e+03 | -3.90977401e+03 -4.24737968e+03 -5.22910151e+03 23 3.89956559e+03 4.26749232e+03 5.23912432e+03 | 3.89956559e+03 4.26749232e+03 5.23912432e+03 24 -1.60447619e+04 -9.00647817e+03 1.40394097e+03 | -1.60447619e+04 -9.00647817e+03 1.40394097e+03 25 1.58856023e+04 8.86341230e+03 -1.36982481e+03 | 1.58856023e+04 8.86341230e+03 -1.36982481e+03 26 -2.54280289e+04 -1.08931107e+04 -2.39163543e+04 | -2.54280289e+04 -1.08931107e+04 -2.39163543e+04 27 2.56046144e+04 1.10549779e+04 2.38468719e+04 | 2.56046144e+04 1.10549779e+04 2.38468719e+04 28 -4.58574520e+03 -2.33963606e+03 -4.06847348e+03 | -4.58574520e+03 -2.33963606e+03 -4.06847348e+03 29 4.42490962e+03 2.96938822e+03 4.04366303e+03 | 4.42490962e+03 2.96938822e+03 4.04366303e+03 30 -4.48672593e+02 -5.81048125e+02 -7.94206846e+02 | -4.48672593e+02 -5.81048125e+02 -7.94206846e+02 31 -1.96241511e+04 2.70271945e+04 -8.07366943e+03 | -1.96241511e+04 2.70271945e+04 -8.07366943e+03 32 -1.26225413e+02 3.17367668e+00 -2.22098688e+02 | -1.26225413e+02 3.17367668e+00 -2.22098688e+02 33 -2.49190267e+04 1.24348586e+04 -2.24052955e+04 | -2.49190267e+04 1.24348586e+04 -2.24052955e+04 34 -3.76945872e+04 -2.10983786e+04 -2.18778040e+04 | -3.76945872e+04 -2.10983786e+04 -2.18778040e+04 35 5.16784338e+04 5.14610327e+03 1.55393917e+04 | 5.16784338e+04 5.14610327e+03 1.55393917e+04 36 -1.60077776e+04 -3.87249050e+04 -3.53616078e+04 | -1.60077776e+04 -3.87249050e+04 -3.53616078e+04 37 4.10252101e+04 2.61808470e+04 5.80269083e+04 | 4.10252101e+04 2.61808470e+04 5.80269083e+04 38 -1.86321261e+04 -1.98121609e+04 -1.81202129e+04 | -1.86321261e+04 -1.98121609e+04 -1.81202129e+04 39 1.79408766e+04 1.92945641e+04 1.93423130e+04 | 1.79408766e+04 1.92945641e+04 1.93423130e+04 40 9.08502592e+04 -6.59104426e+04 1.07826285e+05 | 9.08502592e+04 -6.59104426e+04 1.07826285e+05 41 -1.09140291e+03 -8.00931920e+02 9.80295823e+02 | -1.09140291e+03 -8.00931920e+02 9.80295823e+02 42 2.22419530e+04 -3.12446870e+04 9.24410197e+03 | 2.22419530e+04 -3.12446870e+04 9.24410197e+03 43 1.27399591e+02 9.79886143e+01 1.36008578e+02 | 1.27399591e+02 9.79886143e+01 1.36008578e+02 44 1.01688685e+01 -4.50244617e+02 1.40811829e+02 | 1.01688685e+01 -4.50244617e+02 1.40811829e+02 45 1.83635566e+02 2.13189993e+02 1.46929227e+02 | 1.83635566e+02 2.13189993e+02 1.46929227e+02 46 -6.66432615e+03 -5.11427564e+03 -1.35711275e+04 | -6.66432615e+03 -5.11427564e+03 -1.35711275e+04 47 7.86531404e+03 4.44706697e+03 1.47036740e+04 | 7.86531404e+03 4.44706697e+03 1.47036740e+04 48 -1.20479248e+01 -1.95288093e+01 -2.76043780e+00 | -1.20479248e+01 -1.95288093e+01 -2.76043780e+00 49 -2.23699752e+04 -2.16582621e+04 1.16634434e+04 | -2.23699752e+04 -2.16582621e+04 1.16634434e+04 50 1.96442859e+04 1.86438014e+04 -1.43901632e+04 | 1.96442859e+04 1.86438014e+04 -1.43901632e+04 51 2.70988851e+03 3.10158053e+03 2.61804145e+03 | 2.70988851e+03 3.10158053e+03 2.61804145e+03 52 -1.24739893e+04 1.60130107e+04 8.09532229e+03 | -1.24739893e+04 1.60130107e+04 8.09532229e+03 53 -4.70495649e+01 -5.45104850e+01 3.52409922e+01 | -4.70495649e+01 -5.45104850e+01 3.52409922e+01 54 -4.32486374e+02 -2.22587334e+02 -3.80439570e+02 | -4.32486374e+02 -2.22587334e+02 -3.80439570e+02 55 4.12103153e+02 2.29121933e+02 3.96592906e+02 | 4.12103153e+02 2.29121933e+02 3.96592906e+02 56 -8.74417861e+02 -5.60213910e+02 3.76638113e+02 | -8.74417861e+02 -5.60213910e+02 3.76638113e+02 57 4.81094916e+02 3.86827494e+02 4.12275338e+02 | 4.81094916e+02 3.86827494e+02 4.12275338e+02 58 2.01996528e+04 -2.62657361e+04 8.80962898e+03 | 2.01996528e+04 -2.62657361e+04 8.80962898e+03 59 2.82115327e+01 1.39223630e+02 -1.00474714e+02 | 2.82115327e+01 1.39223630e+02 -1.00474714e+02 60 -7.06136872e+04 -7.45493166e+04 -5.88011274e+04 | -7.06136872e+04 -7.45493166e+04 -5.88011274e+04 61 7.05763275e+04 7.44059001e+04 5.89124689e+04 | 7.05763275e+04 7.44059001e+04 5.89124689e+04 62 -5.40574030e+01 -1.48340811e+02 -1.56608129e+02 | -5.40574030e+01 -1.48340811e+02 -1.56608129e+02 63 1.59224545e+02 1.35932353e+02 1.62662566e+02 | 1.59224545e+02 1.35932353e+02 1.62662566e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Te (Configuration in file "config-Te.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [59, 51, 41, 60, 29, 43, 55, 50, 52, 11, 58, 9, 42, 30, 21, 46, 23, 36, 61, 25, 54, 14, 48, 16, 37, 19, 34, 33, 56, 4, 13, 38, 57, 27, 26, 62, 17, 24, 31, 47, 44, 2, 12, 5, 40, 49, 15, 39, 22, 45, 7, 1, 8, 63, 20, 6, 28, 32, 10, 0, 3, 18, 35, 53] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 56749.10937876676 V(r_1,...,r_N) = 56749.109378766785 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.40716314e+03 -2.77456283e+03 -2.16016364e+03 | -2.40716314e+03 -2.77456283e+03 -2.16016364e+03 1 -7.59583493e+03 -5.97168366e+03 1.12466595e+04 | -7.59583493e+03 -5.97168366e+03 1.12466595e+04 2 7.11549371e+03 1.17355721e+04 -1.16216840e+04 | 7.11549371e+03 1.17355721e+04 -1.16216840e+04 3 1.50493105e+02 -4.96578308e+01 -3.23790257e+01 | 1.50493105e+02 -4.96578308e+01 -3.23790257e+01 4 2.21618014e+03 -3.82315590e+03 1.91195928e+03 | 2.21618014e+03 -3.82315590e+03 1.91195928e+03 5 2.73108411e+02 5.52139895e+02 5.68341385e+02 | 2.73108411e+02 5.52139895e+02 5.68341385e+02 6 -2.54131931e+02 -2.31256860e+02 -4.02496584e+02 | -2.54131931e+02 -2.31256860e+02 -4.02496584e+02 7 1.05651918e+03 -8.30482035e+02 -2.13532787e+02 | 1.05651918e+03 -8.30482035e+02 -2.13532787e+02 8 -1.16330117e+02 -2.67534535e+02 -2.66108883e+02 | -1.16330117e+02 -2.67534535e+02 -2.66108883e+02 9 1.17433958e+02 2.31755703e+02 1.48457717e+02 | 1.17433958e+02 2.31755703e+02 1.48457717e+02 10 -1.51527226e+04 -2.10688584e+04 -2.57619332e+04 | -1.51527226e+04 -2.10688584e+04 -2.57619332e+04 11 1.51423499e+04 2.10707911e+04 2.57719426e+04 | 1.51423499e+04 2.10707911e+04 2.57719426e+04 12 -5.19214804e+03 -1.68558317e+03 -4.80828958e+02 | -5.19214804e+03 -1.68558317e+03 -4.80828958e+02 13 5.20970710e+03 1.66692421e+03 5.17400647e+02 | 5.20970710e+03 1.66692421e+03 5.17400647e+02 14 -7.28231128e+04 -3.76243918e+04 -4.00495119e+04 | -7.28231128e+04 -3.76243918e+04 -4.00495119e+04 15 7.33921325e+04 3.55840608e+04 3.97057185e+04 | 7.33921325e+04 3.55840608e+04 3.97057185e+04 16 -1.10228157e+02 -4.40050182e+01 -9.38272931e+01 | -1.10228157e+02 -4.40050182e+01 -9.38272931e+01 17 -2.13576783e+03 2.26173797e+03 -1.20689913e+03 | -2.13576783e+03 2.26173797e+03 -1.20689913e+03 18 -4.20701328e+03 -1.19506493e+03 -7.67020230e+03 | -4.20701328e+03 -1.19506493e+03 -7.67020230e+03 19 3.30217530e+03 1.29002522e+03 7.51185104e+03 | 3.30217530e+03 1.29002522e+03 7.51185104e+03 20 2.16361508e+03 -2.15860976e+03 1.36438041e+03 | 2.16361508e+03 -2.15860976e+03 1.36438041e+03 21 -2.16016135e+01 6.27367901e+01 -2.47056474e+00 | -2.16016135e+01 6.27367901e+01 -2.47056474e+00 22 -3.96301877e+02 -1.08725952e+02 -1.15341297e+02 | -3.96301877e+02 -1.08725952e+02 -1.15341297e+02 23 3.21512001e+02 8.69774225e+01 1.94347619e+02 | 3.21512001e+02 8.69774225e+01 1.94347619e+02 24 -1.86314829e+04 -1.83163584e+04 -1.07236425e+04 | -1.86314829e+04 -1.83163584e+04 -1.07236425e+04 25 -2.19149092e+04 -4.73636306e+04 4.16420049e+04 | -2.19149092e+04 -4.73636306e+04 4.16420049e+04 26 4.01200399e+04 6.52298141e+04 -3.11054039e+04 | 4.01200399e+04 6.52298141e+04 -3.11054039e+04 27 4.57216796e+02 4.30677114e+02 1.86013477e+02 | 4.57216796e+02 4.30677114e+02 1.86013477e+02 28 3.98232145e+02 6.68112801e+02 -4.68191937e+02 | 3.98232145e+02 6.68112801e+02 -4.68191937e+02 29 1.84269159e+02 1.44059715e+02 2.92166732e+01 | 1.84269159e+02 1.44059715e+02 2.92166732e+01 30 8.61960713e+02 -5.76037710e+01 -2.98889543e+01 | 8.61960713e+02 -5.76037710e+01 -2.98889543e+01 31 9.96174821e+01 -1.63072501e+01 1.31727081e+02 | 9.96174821e+01 -1.63072501e+01 1.31727081e+02 32 4.43468320e+00 3.55230066e+00 -1.09506270e+00 | 4.43468320e+00 3.55230066e+00 -1.09506270e+00 33 4.06208209e+01 -4.62844379e+01 -9.44232791e+01 | 4.06208209e+01 -4.62844379e+01 -9.44232791e+01 34 -6.06435804e+02 -3.16866779e+03 -3.58336794e+03 | -6.06435804e+02 -3.16866779e+03 -3.58336794e+03 35 -4.14617684e+04 3.11454472e+04 -2.40822475e+04 | -4.14617684e+04 3.11454472e+04 -2.40822475e+04 36 -5.33298936e+02 -4.29537542e+02 -8.93474002e+02 | -5.33298936e+02 -4.29537542e+02 -8.93474002e+02 37 5.40739260e+02 4.35325045e+02 8.86446380e+02 | 5.40739260e+02 4.35325045e+02 8.86446380e+02 38 -6.85135148e+02 -9.45732085e+02 -4.32818043e+02 | -6.85135148e+02 -9.45732085e+02 -4.32818043e+02 39 6.07290574e+02 9.78046385e+02 5.41184695e+02 | 6.07290574e+02 9.78046385e+02 5.41184695e+02 40 -1.23199078e+01 -1.01338053e+01 -9.03633013e+00 | -1.23199078e+01 -1.01338053e+01 -9.03633013e+00 41 -1.82894083e+04 2.28060731e+04 -1.16826304e+04 | -1.82894083e+04 2.28060731e+04 -1.16826304e+04 42 -1.31921206e+04 -1.15725933e+04 -8.55199233e+03 | -1.31921206e+04 -1.15725933e+04 -8.55199233e+03 43 1.32517675e+04 1.15371462e+04 8.57362586e+03 | 1.32517675e+04 1.15371462e+04 8.57362586e+03 44 1.83012579e+04 -2.27935417e+04 1.16912366e+04 | 1.83012579e+04 -2.27935417e+04 1.16912366e+04 45 1.81168515e+00 9.81452341e+00 5.24953645e+00 | 1.81168515e+00 9.81452341e+00 5.24953645e+00 46 4.35139809e+04 -3.30293905e+04 2.12826610e+04 | 4.35139809e+04 -3.30293905e+04 2.12826610e+04 47 -2.39051309e+00 5.40886279e-03 -6.98962492e+00 | -2.39051309e+00 5.40886279e-03 -6.98962492e+00 48 -8.07147364e+02 1.06452757e+03 5.88667579e+02 | -8.07147364e+02 1.06452757e+03 5.88667579e+02 49 -9.02204404e+01 -2.14716951e+02 9.78995311e+00 | -9.02204404e+01 -2.14716951e+02 9.78995311e+00 50 -1.01218111e+04 -6.33669535e+03 -4.95636327e+03 | -1.01218111e+04 -6.33669535e+03 -4.95636327e+03 51 9.90026048e+03 6.72797359e+03 4.73982117e+03 | 9.90026048e+03 6.72797359e+03 4.73982117e+03 52 -4.83658857e+03 5.37606525e+02 8.16671270e+02 | -4.83658857e+03 5.37606525e+02 8.16671270e+02 53 3.50252228e+03 4.50453937e+03 5.57981429e+03 | 3.50252228e+03 4.50453937e+03 5.57981429e+03 54 -3.62023429e+01 -1.64785627e+03 -1.14905779e+03 | -3.62023429e+01 -1.64785627e+03 -1.14905779e+03 55 2.06329231e+01 1.67005558e+03 1.17000588e+03 | 2.06329231e+01 1.67005558e+03 1.17000588e+03 56 -9.14704477e+02 1.50928698e+03 8.73176073e+02 | -9.14704477e+02 1.50928698e+03 8.73176073e+02 57 -1.71153743e+04 9.24599627e+02 -9.60449581e+03 | -1.71153743e+04 9.24599627e+02 -9.60449581e+03 58 1.34823663e+03 2.34073613e+03 -2.08518055e+03 | 1.34823663e+03 2.34073613e+03 -2.08518055e+03 59 2.63835126e+03 3.25268199e+03 3.90984572e+02 | 2.63835126e+03 3.25268199e+03 3.90984572e+02 60 1.28793369e+04 -6.72194752e+03 1.09827932e+04 | 1.28793369e+04 -6.72194752e+03 1.09827932e+04 61 2.63042370e+02 1.88582173e+02 3.10236700e+02 | 2.63042370e+02 1.88582173e+02 3.10236700e+02 62 2.56436885e+02 -1.54811900e+02 1.57067495e+02 | 2.56436885e+02 -1.54811900e+02 1.57067495e+02 63 1.08950538e+01 7.99734720e+00 8.22555149e+00 | 1.08950538e+01 7.99734720e+00 8.22555149e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Th (Configuration in file "config-Th.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [45, 12, 53, 19, 50, 62, 13, 43, 20, 11, 36, 9, 1, 6, 57, 48, 24, 37, 28, 3, 8, 33, 61, 60, 16, 63, 59, 39, 18, 40, 32, 47, 30, 21, 52, 55, 10, 17, 54, 27, 29, 56, 46, 7, 49, 0, 42, 31, 15, 44, 4, 58, 34, 2, 38, 35, 41, 14, 51, 26, 23, 22, 5, 25] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 17156847.679148216 V(r_1,...,r_N) = 17156847.679148175 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.63002086e+03 -1.10870984e+04 -1.10639366e+04 | -4.63002086e+03 -1.10870984e+04 -1.10639366e+04 1 2.17203532e+06 -6.27891006e+06 -5.83260652e+06 | 2.17203532e+06 -6.27891006e+06 -5.83260652e+06 2 1.56577150e+03 1.57228823e+03 -4.29761845e+03 | 1.56577150e+03 1.57228823e+03 -4.29761845e+03 3 2.32096821e+05 -4.61784090e+05 -3.92908728e+05 | 2.32096821e+05 -4.61784090e+05 -3.92908728e+05 4 2.49086227e+05 -1.84579699e+05 1.67082276e+05 | 2.49086227e+05 -1.84579699e+05 1.67082276e+05 5 6.08597126e+05 1.80356331e+06 -1.05309156e+06 | 6.08597126e+05 1.80356331e+06 -1.05309156e+06 6 -2.45576645e+06 6.40160776e+06 5.60888536e+06 | -2.45576645e+06 6.40160776e+06 5.60888536e+06 7 1.64127085e+07 -4.29106429e+07 -2.15885581e+07 | 1.64127085e+07 -4.29106429e+07 -2.15885581e+07 8 1.93639572e+02 -5.97107301e+02 -1.21334207e+02 | 1.93639572e+02 -5.97107301e+02 -1.21334207e+02 9 -8.19309305e+06 -7.04624372e+06 5.66471138e+06 | -8.19309305e+06 -7.04624372e+06 5.66471138e+06 10 8.12858961e+06 7.00556630e+06 -5.68846723e+06 | 8.12858961e+06 7.00556630e+06 -5.68846723e+06 11 6.76391333e+04 4.08002630e+04 1.81715541e+04 | 6.76391333e+04 4.08002630e+04 1.81715541e+04 12 -3.14155782e+03 -5.71869365e+03 2.19054792e+02 | -3.14155782e+03 -5.71869365e+03 2.19054792e+02 13 4.74330158e+03 2.72292232e+03 1.36152789e+03 | 4.74330158e+03 2.72292232e+03 1.36152789e+03 14 -1.36160690e+06 -1.27058889e+06 -1.51935289e+06 | -1.36160690e+06 -1.27058889e+06 -1.51935289e+06 15 -3.70402544e+05 1.81361720e+06 -1.34053867e+06 | -3.70402544e+05 1.81361720e+06 -1.34053867e+06 16 -1.93475184e+03 -7.34531010e+03 -5.53387649e+03 | -1.93475184e+03 -7.34531010e+03 -5.53387649e+03 17 7.76618658e+03 -2.38568175e+03 -2.36474197e+03 | 7.76618658e+03 -2.38568175e+03 -2.36474197e+03 18 2.08611972e+03 3.40159970e+02 -2.60709506e+03 | 2.08611972e+03 3.40159970e+02 -2.60709506e+03 19 -1.95926742e+05 1.31858201e+05 1.08506468e+04 | -1.95926742e+05 1.31858201e+05 1.08506468e+04 20 -2.74662523e+05 4.45179039e+05 3.49947864e+05 | -2.74662523e+05 4.45179039e+05 3.49947864e+05 21 -5.64184051e+04 1.76976480e+05 -2.18178515e+05 | -5.64184051e+04 1.76976480e+05 -2.18178515e+05 22 -1.53630576e+04 7.10497244e+03 -2.71427373e+03 | -1.53630576e+04 7.10497244e+03 -2.71427373e+03 23 -3.34364158e+03 6.08187728e+03 1.08320758e+04 | -3.34364158e+03 6.08187728e+03 1.08320758e+04 24 6.95656205e+02 3.63635772e+02 -1.15066833e+03 | 6.95656205e+02 3.63635772e+02 -1.15066833e+03 25 1.30025991e+06 -2.71516405e+06 5.41585499e+04 | 1.30025991e+06 -2.71516405e+06 5.41585499e+04 26 4.90725359e+05 8.58148518e+05 -7.97345685e+05 | 4.90725359e+05 8.58148518e+05 -7.97345685e+05 27 1.49754455e+04 8.14346639e+03 9.14194429e+03 | 1.49754455e+04 8.14346639e+03 9.14194429e+03 28 -1.60615757e+06 -1.85195129e+06 -5.01789602e+05 | -1.60615757e+06 -1.85195129e+06 -5.01789602e+05 29 1.62177632e+06 1.86406719e+06 4.95414287e+05 | 1.62177632e+06 1.86406719e+06 4.95414287e+05 30 -1.61031529e+06 1.71736838e+06 7.21550355e+05 | -1.61031529e+06 1.71736838e+06 7.21550355e+05 31 -4.44843957e+03 6.85987912e+03 -6.50007476e+03 | -4.44843957e+03 6.85987912e+03 -6.50007476e+03 32 -2.16173610e+04 -2.94247933e+04 -7.68161471e+04 | -2.16173610e+04 -2.94247933e+04 -7.68161471e+04 33 -9.87451890e+04 9.88467296e+03 3.57216559e+04 | -9.87451890e+04 9.88467296e+03 3.57216559e+04 34 -4.36910908e+04 8.60556861e+04 -7.64791423e+04 | -4.36910908e+04 8.60556861e+04 -7.64791423e+04 35 5.69462098e+03 2.23704945e+04 -3.21228496e+04 | 5.69462098e+03 2.23704945e+04 -3.21228496e+04 36 1.12866312e+05 -1.14957444e+05 6.29477523e+04 | 1.12866312e+05 -1.14957444e+05 6.29477523e+04 37 -9.32348323e+03 -2.21258679e+04 1.54021319e+04 | -9.32348323e+03 -2.21258679e+04 1.54021319e+04 38 -5.20539498e+03 1.31239352e+04 3.96707396e+04 | -5.20539498e+03 1.31239352e+04 3.96707396e+04 39 -8.62372246e+04 -1.20939489e+05 1.10976033e+04 | -8.62372246e+04 -1.20939489e+05 1.10976033e+04 40 -6.22262855e+05 -1.84215161e+06 1.08942658e+06 | -6.22262855e+05 -1.84215161e+06 1.08942658e+06 41 -3.87579847e+03 -3.30255518e+03 -9.22868335e+02 | -3.87579847e+03 -3.30255518e+03 -9.22868335e+02 42 1.74865845e+06 -5.24499646e+05 2.83499736e+06 | 1.74865845e+06 -5.24499646e+05 2.83499736e+06 43 7.40633197e+02 1.26973783e+02 5.57321639e+02 | 7.40633197e+02 1.26973783e+02 5.57321639e+02 44 -1.59353704e+04 -1.37671304e+04 -1.18529483e+04 | -1.59353704e+04 -1.37671304e+04 -1.18529483e+04 45 2.17777799e+04 7.88844511e+03 1.69913869e+04 | 2.17777799e+04 7.88844511e+03 1.69913869e+04 46 -2.89948920e+06 -1.04504815e+06 -2.87496221e+06 | -2.89948920e+06 -1.04504815e+06 -2.87496221e+06 47 2.95225083e+06 1.06765429e+06 2.91432411e+06 | 2.95225083e+06 1.06765429e+06 2.91432411e+06 48 -1.63822243e+07 4.29772518e+07 2.16541971e+07 | -1.63822243e+07 4.29772518e+07 2.16541971e+07 49 8.26644035e+04 -4.51165684e+04 -4.06540260e+04 | 8.26644035e+04 -4.51165684e+04 -4.06540260e+04 50 -1.42523547e+05 3.85768297e+04 -2.93125900e+05 | -1.42523547e+05 3.85768297e+04 -2.93125900e+05 51 -6.27273308e+05 2.92533974e+05 -9.82942145e+04 | -6.27273308e+05 2.92533974e+05 -9.82942145e+04 52 -1.94742611e+06 -2.86867115e+06 -3.00444036e+06 | -1.94742611e+06 -2.86867115e+06 -3.00444036e+06 53 2.04563081e+06 2.99201528e+06 3.00676285e+06 | 2.04563081e+06 2.99201528e+06 3.00676285e+06 54 -9.17800152e+04 5.39199527e+04 3.64786621e+04 | -9.17800152e+04 5.39199527e+04 3.64786621e+04 55 1.75931483e+02 3.29139771e+02 3.16388884e+02 | 1.75931483e+02 3.29139771e+02 3.16388884e+02 56 1.11836117e+05 -2.23671742e+05 1.96640403e+05 | 1.11836117e+05 -2.23671742e+05 1.96640403e+05 57 -1.10123111e+07 1.88110300e+07 -3.55195058e+07 | -1.10123111e+07 1.88110300e+07 -3.55195058e+07 58 -1.05388328e+07 -9.47724058e+06 -4.20786652e+06 | -1.05388328e+07 -9.47724058e+06 -4.20786652e+06 59 1.05764309e+07 9.51147300e+06 4.20145268e+06 | 1.05764309e+07 9.51147300e+06 4.20145268e+06 60 1.09759002e+07 -1.88567666e+07 3.55224505e+07 | 1.09759002e+07 -1.88567666e+07 3.55224505e+07 61 1.02240344e+04 2.43585563e+03 1.03321564e+04 | 1.02240344e+04 2.43585563e+03 1.03321564e+04 62 7.04691626e+05 -2.57106966e+05 4.03097435e+05 | 7.04691626e+05 -2.57106966e+05 4.03097435e+05 63 4.08820208e+04 1.31767553e+04 4.10423633e+04 | 4.08820208e+04 1.31767553e+04 4.10423633e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ti (Configuration in file "config-Ti.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [13, 56, 6, 17, 46, 33, 2, 57, 51, 63, 23, 44, 25, 0, 59, 49, 30, 3, 58, 55, 31, 35, 24, 10, 22, 12, 32, 47, 29, 28, 16, 20, 26, 5, 62, 21, 41, 40, 61, 48, 37, 36, 60, 50, 11, 53, 4, 27, 39, 15, 43, 8, 54, 45, 52, 19, 1, 7, 18, 14, 42, 38, 34, 9] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 232711.73661441237 V(r_1,...,r_N) = 232711.7366144126 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.13420149e+01 -1.85013573e+01 -1.61839180e+01 | -1.13420149e+01 -1.85013573e+01 -1.61839180e+01 1 -9.94711223e+03 -7.45927414e+03 8.67287369e+03 | -9.94711223e+03 -7.45927414e+03 8.67287369e+03 2 1.03252361e+04 6.95967532e+03 -9.25898569e+03 | 1.03252361e+04 6.95967532e+03 -9.25898569e+03 3 -3.40292497e+03 -2.93697622e+03 4.33571411e+03 | -3.40292497e+03 -2.93697622e+03 4.33571411e+03 4 -6.37356606e+02 -9.71380506e+02 -1.05910913e+03 | -6.37356606e+02 -9.71380506e+02 -1.05910913e+03 5 3.47888036e+02 3.61578748e+02 9.30978628e+02 | 3.47888036e+02 3.61578748e+02 9.30978628e+02 6 -3.08384265e+03 -1.99575741e+03 -1.59890945e+03 | -3.08384265e+03 -1.99575741e+03 -1.59890945e+03 7 -1.02194003e+05 -5.38822614e+04 9.23081015e+04 | -1.02194003e+05 -5.38822614e+04 9.23081015e+04 8 -2.77073457e+03 -4.29896613e+03 -8.99338895e+03 | -2.77073457e+03 -4.29896613e+03 -8.99338895e+03 9 4.17280060e+03 3.51324048e+03 8.13993943e+03 | 4.17280060e+03 3.51324048e+03 8.13993943e+03 10 8.15404533e+01 2.21039172e+02 -1.45633982e+02 | 8.15404533e+01 2.21039172e+02 -1.45633982e+02 11 1.16861926e+01 7.54372863e+00 7.41773298e+00 | 1.16861926e+01 7.54372863e+00 7.41773298e+00 12 -2.49232809e+02 -5.24153800e+02 -3.17569225e+03 | -2.49232809e+02 -5.24153800e+02 -3.17569225e+03 13 5.46343086e+02 3.55641599e+02 3.31417589e+03 | 5.46343086e+02 3.55641599e+02 3.31417589e+03 14 -6.83918799e+02 1.25860955e+03 -7.40627631e+02 | -6.83918799e+02 1.25860955e+03 -7.40627631e+02 15 1.36009945e+04 -2.84449480e+03 -1.70447260e+04 | 1.36009945e+04 -2.84449480e+03 -1.70447260e+04 16 -9.74291203e+02 -2.21688780e+03 -5.34565761e+02 | -9.74291203e+02 -2.21688780e+03 -5.34565761e+02 17 2.29751355e+03 -4.00128949e+02 -1.25103515e+03 | 2.29751355e+03 -4.00128949e+02 -1.25103515e+03 18 1.94942064e+02 2.22304216e+02 -2.49728296e+02 | 1.94942064e+02 2.22304216e+02 -2.49728296e+02 19 -5.05156156e+03 6.52739838e+02 -3.80359429e+03 | -5.05156156e+03 6.52739838e+02 -3.80359429e+03 20 1.04392906e+05 5.61043617e+04 -9.09652107e+04 | 1.04392906e+05 5.61043617e+04 -9.09652107e+04 21 -2.41519573e+01 9.49609911e+02 -1.29267869e+02 | -2.41519573e+01 9.49609911e+02 -1.29267869e+02 22 -1.66187555e+03 2.53395199e+03 1.95185501e+03 | -1.66187555e+03 2.53395199e+03 1.95185501e+03 23 -2.43603172e+03 1.97240693e+03 -2.24713286e+03 | -2.43603172e+03 1.97240693e+03 -2.24713286e+03 24 3.43392829e+03 3.03518482e+03 -4.44567075e+03 | 3.43392829e+03 3.03518482e+03 -4.44567075e+03 25 -1.28360441e+04 5.03783958e+03 -1.03839743e+04 | -1.28360441e+04 5.03783958e+03 -1.03839743e+04 26 -3.81808362e+04 -3.91374158e+04 -5.30651108e+04 | -3.81808362e+04 -3.91374158e+04 -5.30651108e+04 27 3.82068344e+04 3.91504843e+04 5.30398491e+04 | 3.82068344e+04 3.91504843e+04 5.30398491e+04 28 -1.18173221e+05 -1.41702015e+05 -8.29247504e+04 | -1.18173221e+05 -1.41702015e+05 -8.29247504e+04 29 1.33423452e+05 1.36286897e+05 9.14557828e+04 | 1.33423452e+05 1.36286897e+05 9.14557828e+04 30 6.45309011e+02 -2.00047380e+04 -6.26763895e+04 | 6.45309011e+02 -2.00047380e+04 -6.26763895e+04 31 3.19711134e+03 2.15025799e+04 6.62983090e+04 | 3.19711134e+03 2.15025799e+04 6.62983090e+04 32 -2.35950872e+04 -4.80667721e+04 -3.59663003e+04 | -2.35950872e+04 -4.80667721e+04 -3.59663003e+04 33 2.31700764e+04 4.75806096e+04 3.62834670e+04 | 2.31700764e+04 4.75806096e+04 3.62834670e+04 34 -8.59118122e+02 5.95685930e+02 6.64787343e+02 | -8.59118122e+02 5.95685930e+02 6.64787343e+02 35 -2.05659867e+02 -5.89116342e+01 9.57682081e+01 | -2.05659867e+02 -5.89116342e+01 9.57682081e+01 36 -1.67454527e+05 -2.00295987e+05 -2.10797009e+05 | -1.67454527e+05 -2.00295987e+05 -2.10797009e+05 37 1.21220502e+05 1.54736371e+05 2.26692890e+05 | 1.21220502e+05 1.54736371e+05 2.26692890e+05 38 -1.66229946e+05 -8.43275378e+04 -3.38349358e+05 | -1.66229946e+05 -8.43275378e+04 -3.38349358e+05 39 1.66189725e+05 8.44520894e+04 3.38510726e+05 | 1.66189725e+05 8.44520894e+04 3.38510726e+05 40 -1.07474576e+02 -1.11030301e+03 1.67920369e+02 | -1.07474576e+02 -1.11030301e+03 1.67920369e+02 41 -1.68673276e+03 3.12127720e+03 -5.06497705e+03 | -1.68673276e+03 3.12127720e+03 -5.06497705e+03 42 -1.01033532e+03 -4.36550833e+02 -1.20842204e+03 | -1.01033532e+03 -4.36550833e+02 -1.20842204e+03 43 1.48466801e+03 -4.06061235e+02 1.16092627e+03 | 1.48466801e+03 -4.06061235e+02 1.16092627e+03 44 2.53551521e+03 -2.84960222e+03 5.76559703e+03 | 2.53551521e+03 -2.84960222e+03 5.76559703e+03 45 5.76044175e+00 -1.50975992e+01 3.04303747e+01 | 5.76044175e+00 -1.50975992e+01 3.04303747e+01 46 4.62138257e+04 4.53826381e+04 -1.58049227e+04 | 4.62138257e+04 4.53826381e+04 -1.58049227e+04 47 9.21541485e+01 7.52547028e+01 4.04214218e+01 | 9.21541485e+01 7.52547028e+01 4.04214218e+01 48 -2.06659600e+03 -1.32202798e+03 -7.18103225e+02 | -2.06659600e+03 -1.32202798e+03 -7.18103225e+02 49 -1.92220209e+05 1.05319038e+05 -3.45588484e+05 | -1.92220209e+05 1.05319038e+05 -3.45588484e+05 50 2.28148309e+03 -2.07785223e+03 1.80413125e+03 | 2.28148309e+03 -2.07785223e+03 1.80413125e+03 51 -6.52736658e+02 4.34245064e+02 3.40128328e+02 | -6.52736658e+02 4.34245064e+02 3.40128328e+02 52 1.94843488e+05 -1.04894999e+05 3.45910424e+05 | 1.94843488e+05 -1.04894999e+05 3.45910424e+05 53 -2.71047764e+00 -1.86904532e+00 9.44996621e+01 | -2.71047764e+00 -1.86904532e+00 9.44996621e+01 54 -9.05340589e+02 7.34549302e+02 4.27521141e+02 | -9.05340589e+02 7.34549302e+02 4.27521141e+02 55 8.50735977e+01 3.42315901e+02 2.90456082e+02 | 8.50735977e+01 3.42315901e+02 2.90456082e+02 56 -1.49065492e+04 9.56873007e+02 1.85712275e+04 | -1.49065492e+04 9.56873007e+02 1.85712275e+04 57 1.77447273e+04 -3.63372839e+04 -5.15062755e+04 | 1.77447273e+04 -3.63372839e+04 -5.15062755e+04 58 -1.21069591e+04 -7.89761788e+03 -6.15930120e+03 | -1.21069591e+04 -7.89761788e+03 -6.15930120e+03 59 1.32895086e+04 7.98227556e+03 6.55783616e+03 | 1.32895086e+04 7.98227556e+03 6.55783616e+03 60 -3.69534209e+02 7.77932375e+02 8.73014099e+01 | -3.69534209e+02 7.77932375e+02 8.73014099e+01 61 3.35921694e+00 7.92763256e+00 5.12660760e+00 | 3.35921694e+00 7.92763256e+00 5.12660760e+00 62 -1.74270323e+04 3.58351054e+04 5.17656314e+04 | -1.74270323e+04 3.58351054e+04 5.17656314e+04 63 8.66749998e+01 3.15467018e+01 1.50625307e+02 | 8.66749998e+01 3.15467018e+01 1.50625307e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tl (Configuration in file "config-Tl.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [27, 44, 15, 12, 52, 61, 48, 30, 33, 28, 50, 45, 3, 54, 37, 2, 63, 57, 56, 35, 31, 62, 24, 46, 22, 34, 43, 0, 9, 47, 7, 20, 49, 8, 25, 19, 40, 14, 42, 55, 36, 53, 38, 26, 1, 11, 23, 29, 6, 32, 10, 58, 4, 41, 13, 39, 18, 17, 51, 60, 59, 5, 21, 16] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 50062.21968763368 V(r_1,...,r_N) = 50062.21968763388 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.37143681e+02 -2.02160713e+02 -1.10036235e+02 | -3.37143681e+02 -2.02160713e+02 -1.10036235e+02 1 -5.15716160e+02 2.81460939e+03 -4.77159382e+03 | -5.15716160e+02 2.81460939e+03 -4.77159382e+03 2 -1.14649871e+04 -1.97108777e+04 -8.95304971e+03 | -1.14649871e+04 -1.97108777e+04 -8.95304971e+03 3 1.15335753e+04 1.97403089e+04 8.90113569e+03 | 1.15335753e+04 1.97403089e+04 8.90113569e+03 4 8.29536272e+02 -2.69016669e+03 4.89187351e+03 | 8.29536272e+02 -2.69016669e+03 4.89187351e+03 5 6.45448885e+02 -7.40989289e+01 -1.54262851e+02 | 6.45448885e+02 -7.40989289e+01 -1.54262851e+02 6 -1.53238228e+01 1.74844184e+01 1.19031335e+01 | -1.53238228e+01 1.74844184e+01 1.19031335e+01 7 -1.85573494e+02 -2.41328048e+02 3.20554214e+02 | -1.85573494e+02 -2.41328048e+02 3.20554214e+02 8 -2.68717062e+00 -6.02777276e-01 -1.22752726e+00 | -2.68717062e+00 -6.02777276e-01 -1.22752726e+00 9 1.97425887e+04 -1.86660574e+04 -6.40999045e+03 | 1.97425887e+04 -1.86660574e+04 -6.40999045e+03 10 -1.45609572e+02 -7.52714492e+01 -1.49788421e+02 | -1.45609572e+02 -7.52714492e+01 -1.49788421e+02 11 1.57268322e+02 7.34843089e+01 1.41330050e+02 | 1.57268322e+02 7.34843089e+01 1.41330050e+02 12 -6.19061330e+03 -4.58288542e+03 -8.64573277e+03 | -6.19061330e+03 -4.58288542e+03 -8.64573277e+03 13 6.32797706e+03 4.52850565e+03 8.64554458e+03 | 6.32797706e+03 4.52850565e+03 8.64554458e+03 14 -1.98062180e+04 1.86903575e+04 6.38351570e+03 | -1.98062180e+04 1.86903575e+04 6.38351570e+03 15 7.09672885e+04 -1.07986440e+05 -4.20087212e+04 | 7.09672885e+04 -1.07986440e+05 -4.20087212e+04 16 -6.38375449e-02 -2.50958933e+00 -9.65573994e-01 | -6.38375449e-02 -2.50958933e+00 -9.65573994e-01 17 -1.16988128e+04 1.96451987e+04 -9.89577035e+03 | -1.16988128e+04 1.96451987e+04 -9.89577035e+03 18 -2.03469543e+02 -3.54340232e+01 -3.30327060e+02 | -2.03469543e+02 -3.54340232e+01 -3.30327060e+02 19 1.85749537e+02 4.83772028e+01 3.11299499e+02 | 1.85749537e+02 4.83772028e+01 3.11299499e+02 20 1.12499458e+04 -1.96350561e+04 9.24976530e+03 | 1.12499458e+04 -1.96350561e+04 9.24976530e+03 21 6.45765366e+02 2.31249625e+02 3.23613168e+02 | 6.45765366e+02 2.31249625e+02 3.23613168e+02 22 -8.86452161e+00 6.32132596e+00 -1.24882926e+00 | -8.86452161e+00 6.32132596e+00 -1.24882926e+00 23 -6.85280261e+02 1.02136109e+03 -4.29084081e+02 | -6.85280261e+02 1.02136109e+03 -4.29084081e+02 24 -3.84911201e+03 -1.77267240e+03 -3.77770836e+03 | -3.84911201e+03 -1.77267240e+03 -3.77770836e+03 25 -1.39601203e+02 -3.89839168e+03 5.82095779e+03 | -1.39601203e+02 -3.89839168e+03 5.82095779e+03 26 1.55358409e+03 2.61065422e+03 -3.49113092e+03 | 1.55358409e+03 2.61065422e+03 -3.49113092e+03 27 2.33697219e+03 3.24951930e+03 1.15154991e+03 | 2.33697219e+03 3.24951930e+03 1.15154991e+03 28 9.89235755e+01 -1.86539921e+02 2.77312275e+02 | 9.89235755e+01 -1.86539921e+02 2.77312275e+02 29 1.09353112e+04 -1.29981422e+04 -9.98565129e+03 | 1.09353112e+04 -1.29981422e+04 -9.98565129e+03 30 -4.51503566e+04 -3.03012344e+04 -3.25308990e+04 | -4.51503566e+04 -3.03012344e+04 -3.25308990e+04 31 4.50860540e+04 3.03251293e+04 3.24781025e+04 | 4.50860540e+04 3.03251293e+04 3.24781025e+04 32 -7.48536068e+03 -6.14092795e+03 -6.42891774e+03 | -7.48536068e+03 -6.14092795e+03 -6.42891774e+03 33 7.25173427e+03 5.60862819e+03 7.06058870e+03 | 7.25173427e+03 5.60862819e+03 7.06058870e+03 34 -3.20391583e+02 5.03373321e+02 -5.70124568e+02 | -3.20391583e+02 5.03373321e+02 -5.70124568e+02 35 5.61664902e-01 6.79705282e+01 -1.77138419e+02 | 5.61664902e-01 6.79705282e+01 -1.77138419e+02 36 -1.48166300e+01 -1.81918421e+01 1.08200564e+01 | -1.48166300e+01 -1.81918421e+01 1.08200564e+01 37 -9.09703842e+02 -1.88519136e+03 1.16437057e+03 | -9.09703842e+02 -1.88519136e+03 1.16437057e+03 38 -1.18287389e+02 1.12422434e+02 7.00653703e+01 | -1.18287389e+02 1.12422434e+02 7.00653703e+01 39 -5.63135844e+02 -8.31973578e+02 8.98057912e+02 | -5.63135844e+02 -8.31973578e+02 8.98057912e+02 40 -1.87303224e+01 -2.42500650e+01 -2.02318723e+01 | -1.87303224e+01 -2.42500650e+01 -2.02318723e+01 41 -1.67020149e+02 -2.77106192e+02 9.92561711e+02 | -1.67020149e+02 -2.77106192e+02 9.92561711e+02 42 1.98367418e+02 2.54956369e+02 -1.00343247e+03 | 1.98367418e+02 2.54956369e+02 -1.00343247e+03 43 -2.75351647e+00 -1.02212059e-01 -2.59432223e-01 | -2.75351647e+00 -1.02212059e-01 -2.59432223e-01 44 -7.06523821e+01 -3.57121303e+02 -1.35669193e+02 | -7.06523821e+01 -3.57121303e+02 -1.35669193e+02 45 7.40057499e+01 3.51903503e+02 1.36028782e+02 | 7.40057499e+01 3.51903503e+02 1.36028782e+02 46 9.91406610e+02 1.78973782e+03 -9.92482811e+02 | 9.91406610e+02 1.78973782e+03 -9.92482811e+02 47 1.08370242e+01 -2.19700588e+00 2.58435717e+01 | 1.08370242e+01 -2.19700588e+00 2.58435717e+01 48 -6.63724028e+01 1.13605430e+01 1.84661504e+01 | -6.63724028e+01 1.13605430e+01 1.84661504e+01 49 -9.41136722e+01 -4.64367888e+01 6.25827428e+01 | -9.41136722e+01 -4.64367888e+01 6.25827428e+01 50 -1.95291677e+04 -2.31524135e+04 -3.18044236e+04 | -1.95291677e+04 -2.31524135e+04 -3.18044236e+04 51 2.02837138e+04 2.21790239e+04 3.21216844e+04 | 2.02837138e+04 2.21790239e+04 3.21216844e+04 52 4.15166311e+02 9.25292826e+02 -8.26036991e+02 | 4.15166311e+02 9.25292826e+02 -8.26036991e+02 53 -2.43410678e-03 -2.07411708e+00 4.82861413e-01 | -2.43410678e-03 -2.07411708e+00 4.82861413e-01 54 -1.62749196e+02 -6.70892536e+01 -8.36378585e+01 | -1.62749196e+02 -6.70892536e+01 -8.36378585e+01 55 1.55545147e+02 6.84929649e+01 9.37715185e+01 | 1.55545147e+02 6.84929649e+01 9.37715185e+01 56 -7.10431786e+04 1.07893054e+05 4.19117092e+04 | -7.10431786e+04 1.07893054e+05 4.19117092e+04 57 -1.12218585e+04 5.02156920e+03 -2.07380282e+04 | -1.12218585e+04 5.02156920e+03 -2.07380282e+04 58 -1.75856270e+04 2.78464665e+03 -6.19999827e+03 | -1.75856270e+04 2.78464665e+03 -6.19999827e+03 59 6.75272882e+03 1.02057009e+04 1.62516039e+04 | 6.75272882e+03 1.02057009e+04 1.62516039e+04 60 1.12168511e+04 -4.96312371e+03 2.07657317e+04 | 1.12168511e+04 -4.96312371e+03 2.07657317e+04 61 9.92332978e+01 3.96360406e+01 8.46283912e+01 | 9.92332978e+01 3.96360406e+01 8.46283912e+01 62 -5.10422883e+01 -4.77128261e+00 7.70101106e+00 | -5.10422883e+01 -4.77128261e+00 7.70101106e+00 63 7.82570091e+01 1.25094491e+01 4.24140924e+01 | 7.82570091e+01 1.25094491e+01 4.24140924e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tm (Configuration in file "config-Tm.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [13, 52, 39, 33, 32, 58, 35, 36, 54, 42, 56, 17, 62, 0, 18, 27, 51, 11, 14, 31, 23, 61, 34, 20, 28, 43, 47, 15, 24, 49, 37, 19, 4, 3, 22, 6, 7, 30, 55, 2, 48, 44, 9, 25, 41, 46, 45, 26, 40, 29, 53, 16, 1, 50, 8, 38, 10, 60, 5, 63, 57, 21, 12, 59] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 829331.9315279076 V(r_1,...,r_N) = 829331.9315279056 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.77757285e+01 -7.11040262e+01 -7.44563391e+01 | -3.77757285e+01 -7.11040262e+01 -7.44563391e+01 1 1.05164868e+05 -4.32648821e+04 -8.07418761e+04 | 1.05164868e+05 -4.32648821e+04 -8.07418761e+04 2 -2.35575534e+03 1.68757005e+03 -9.77975886e+02 | -2.35575534e+03 1.68757005e+03 -9.77975886e+02 3 2.80483623e+02 -9.10773957e+02 -4.35639447e+02 | 2.80483623e+02 -9.10773957e+02 -4.35639447e+02 4 4.16652062e+02 -5.92393602e+02 3.70074421e+02 | 4.16652062e+02 -5.92393602e+02 3.70074421e+02 5 7.31003553e+02 3.75038096e+01 -3.54130596e+03 | 7.31003553e+02 3.75038096e+01 -3.54130596e+03 6 -1.05865974e+05 4.37655156e+04 8.07397967e+04 | -1.05865974e+05 4.37655156e+04 8.07397967e+04 7 3.28194440e+03 -2.34592511e+03 -5.82001439e+03 | 3.28194440e+03 -2.34592511e+03 -5.82001439e+03 8 2.21554029e+03 -1.77200042e+03 2.87567001e+02 | 2.21554029e+03 -1.77200042e+03 2.87567001e+02 9 6.71552783e+04 -1.31622443e+05 -1.30215768e+05 | 6.71552783e+04 -1.31622443e+05 -1.30215768e+05 10 -4.13022187e+02 -5.77705929e+02 -1.38515773e+03 | -4.13022187e+02 -5.77705929e+02 -1.38515773e+03 11 7.87676830e+02 7.35655711e+02 7.45394688e+02 | 7.87676830e+02 7.35655711e+02 7.45394688e+02 12 -3.82488307e+02 -1.10860346e+03 -2.07573382e+02 | -3.82488307e+02 -1.10860346e+03 -2.07573382e+02 13 5.23433688e+02 1.00003529e+03 -1.62922775e+02 | 5.23433688e+02 1.00003529e+03 -1.62922775e+02 14 -6.90546497e+04 1.28228308e+05 1.26957754e+05 | -6.90546497e+04 1.28228308e+05 1.26957754e+05 15 9.30916585e+02 -1.29130017e+03 4.00564234e+03 | 9.30916585e+02 -1.29130017e+03 4.00564234e+03 16 -8.42176368e+02 -2.34314271e+03 -2.21254328e+03 | -8.42176368e+02 -2.34314271e+03 -2.21254328e+03 17 -3.02443740e+04 -3.25712665e+04 2.06564983e+04 | -3.02443740e+04 -3.25712665e+04 2.06564983e+04 18 1.38758235e+04 4.87841426e+04 -3.93345962e+04 | 1.38758235e+04 4.87841426e+04 -3.93345962e+04 19 -1.56209792e+06 1.02185148e+06 -1.46533494e+06 | -1.56209792e+06 1.02185148e+06 -1.46533494e+06 20 1.70470185e+04 -1.29046164e+04 2.07364362e+04 | 1.70470185e+04 -1.29046164e+04 2.07364362e+04 21 -4.70189357e+03 9.61408930e+03 -1.00867601e+04 | -4.70189357e+03 9.61408930e+03 -1.00867601e+04 22 -3.33961640e+02 8.33556575e+01 1.26881308e+02 | -3.33961640e+02 8.33556575e+01 1.26881308e+02 23 -1.47054422e+04 1.61014763e+04 -2.24869404e+04 | -1.47054422e+04 1.61014763e+04 -2.24869404e+04 24 -1.09660906e+05 -1.58604305e+05 -5.89075775e+04 | -1.09660906e+05 -1.58604305e+05 -5.89075775e+04 25 -4.53695808e+05 -2.41209464e+05 3.25666361e+05 | -4.53695808e+05 -2.41209464e+05 3.25666361e+05 26 5.62192381e+05 3.98219975e+05 -2.68127941e+05 | 5.62192381e+05 3.98219975e+05 -2.68127941e+05 27 1.59139390e+03 1.76617258e+03 1.09334314e+03 | 1.59139390e+03 1.76617258e+03 1.09334314e+03 28 1.78176614e+03 2.21611445e+03 -2.54255848e+03 | 1.78176614e+03 2.21611445e+03 -2.54255848e+03 29 1.65239472e+03 -1.87093353e+02 8.46060571e+02 | 1.65239472e+03 -1.87093353e+02 8.46060571e+02 30 1.56131266e+06 -1.02142439e+06 1.46380207e+06 | 1.56131266e+06 -1.02142439e+06 1.46380207e+06 31 -4.10353861e+05 2.59080772e+05 -9.45914536e+04 | -4.10353861e+05 2.59080772e+05 -9.45914536e+04 32 -1.08353865e+04 -1.20041654e+04 -1.26358803e+04 | -1.08353865e+04 -1.20041654e+04 -1.26358803e+04 33 1.00485366e+04 1.20046791e+04 1.19382624e+04 | 1.00485366e+04 1.20046791e+04 1.19382624e+04 34 -3.71961167e+03 1.18186802e+03 -4.99808669e+02 | -3.71961167e+03 1.18186802e+03 -4.99808669e+02 35 3.92882890e+02 1.86819447e+03 1.14199745e+03 | 3.92882890e+02 1.86819447e+03 1.14199745e+03 36 1.28038754e+02 -7.11171374e+02 2.77246234e+02 | 1.28038754e+02 -7.11171374e+02 2.77246234e+02 37 -1.39980499e+04 -7.34282924e+03 1.06017631e+04 | -1.39980499e+04 -7.34282924e+03 1.06017631e+04 38 -2.23718308e+03 -9.11071816e+03 -7.93054355e+03 | -2.23718308e+03 -9.11071816e+03 -7.93054355e+03 39 -1.27053176e+03 4.71691525e+03 1.14715701e+04 | -1.27053176e+03 4.71691525e+03 1.14715701e+04 40 1.74207887e+03 -2.57289201e+03 2.27439900e+03 | 1.74207887e+03 -2.57289201e+03 2.27439900e+03 41 -2.11118286e+06 -8.08013402e+05 2.68159843e+05 | -2.11118286e+06 -8.08013402e+05 2.68159843e+05 42 2.11047830e+06 8.06601217e+05 -2.68748331e+05 | 2.11047830e+06 8.06601217e+05 -2.68748331e+05 43 2.57334671e+04 -1.87440438e+03 -1.66687635e+04 | 2.57334671e+04 -1.87440438e+03 -1.66687635e+04 44 -8.52267627e+03 -7.98920936e+03 -5.46140034e+03 | -8.52267627e+03 -7.98920936e+03 -5.46140034e+03 45 8.58605775e+03 7.81642528e+03 5.64548444e+03 | 8.58605775e+03 7.81642528e+03 5.64548444e+03 46 1.55108830e+04 6.00202742e+03 -9.12163117e+03 | 1.55108830e+04 6.00202742e+03 -9.12163117e+03 47 -6.30367886e+03 1.23694714e+03 3.69843733e+03 | -6.30367886e+03 1.23694714e+03 3.69843733e+03 48 -2.72484886e+05 -2.46210304e+05 -1.28614324e+05 | -2.72484886e+05 -2.46210304e+05 -1.28614324e+05 49 2.66407813e+05 2.49149848e+05 1.32046884e+05 | 2.66407813e+05 2.49149848e+05 1.32046884e+05 50 1.21445514e+04 -1.66375705e+04 2.17433698e+04 | 1.21445514e+04 -1.66375705e+04 2.17433698e+04 51 1.22078515e+03 1.80149132e+03 1.57678418e+03 | 1.22078515e+03 1.80149132e+03 1.57678418e+03 52 -3.54908040e+04 -2.32127813e+04 -2.60607763e+04 | -3.54908040e+04 -2.32127813e+04 -2.60607763e+04 53 2.48368124e+04 1.44705917e+04 3.00731377e+04 | 2.48368124e+04 1.44705917e+04 3.00731377e+04 54 -9.31146507e+03 -1.91189667e+04 -2.58202646e+04 | -9.31146507e+03 -1.91189667e+04 -2.58202646e+04 55 9.25742754e+03 1.92472768e+04 2.59102829e+04 | 9.25742754e+03 1.92472768e+04 2.59102829e+04 56 -3.54575187e+04 -2.59804041e+04 -7.64511343e+03 | -3.54575187e+04 -2.59804041e+04 -7.64511343e+03 57 3.95504031e+04 1.70386239e+04 1.88628894e+04 | 3.95504031e+04 1.70386239e+04 1.88628894e+04 58 4.10602860e+05 -2.57820291e+05 9.54018815e+04 | 4.10602860e+05 -2.57820291e+05 9.54018815e+04 59 1.50079717e+02 1.01444881e+02 -1.35761442e+02 | 1.50079717e+02 1.01444881e+02 -1.35761442e+02 60 -1.80729857e+04 2.41623570e+03 1.43303960e+04 | -1.80729857e+04 2.41623570e+03 1.43303960e+04 61 1.19064634e+02 -1.09854371e+02 2.84943021e+01 | 1.19064634e+02 -1.09854371e+02 2.84943021e+01 62 1.51594292e+04 1.21633710e+04 -5.10404715e+03 | 1.51594292e+04 1.21633710e+04 -5.10404715e+03 63 6.22936608e+02 5.21053497e+02 4.17651620e+02 | 6.22936608e+02 5.21053497e+02 4.17651620e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ts (Configuration in file "config-Ts.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [31, 17, 63, 33, 61, 34, 58, 39, 62, 56, 35, 15, 25, 22, 53, 11, 29, 1, 45, 38, 27, 60, 13, 48, 47, 12, 28, 20, 26, 16, 49, 0, 41, 3, 5, 10, 54, 57, 19, 7, 55, 32, 52, 44, 43, 18, 51, 24, 23, 30, 59, 46, 42, 14, 36, 40, 9, 37, 6, 50, 21, 4, 8, 2] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 468843.08575083385 V(r_1,...,r_N) = 468843.0857508345 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.24735219e+03 -3.08560474e+03 -6.51079698e+02 | -2.24735219e+03 -3.08560474e+03 -6.51079698e+02 1 1.82712463e+03 2.06527079e+03 3.93045723e+02 | 1.82712463e+03 2.06527079e+03 3.93045723e+02 2 -2.00846351e+05 -4.09186345e+05 -2.78758959e+05 | -2.00846351e+05 -4.09186345e+05 -2.78758959e+05 3 2.02793088e+05 4.06483321e+05 2.69031600e+05 | 2.02793088e+05 4.06483321e+05 2.69031600e+05 4 -5.03370991e+01 -7.11936830e+01 -8.36514251e+00 | -5.03370991e+01 -7.11936830e+01 -8.36514251e+00 5 1.10971128e+05 -7.59186653e+04 -4.48116709e+04 | 1.10971128e+05 -7.59186653e+04 -4.48116709e+04 6 -9.82510738e+03 -1.22448672e+04 -8.81365995e+03 | -9.82510738e+03 -1.22448672e+04 -8.81365995e+03 7 9.18112899e+03 1.25238462e+04 9.40549759e+03 | 9.18112899e+03 1.25238462e+04 9.40549759e+03 8 -1.45131782e+02 -1.89468379e+01 -1.83066373e+02 | -1.45131782e+02 -1.89468379e+01 -1.83066373e+02 9 3.39761137e+01 -1.93895637e+01 7.53747334e+01 | 3.39761137e+01 -1.93895637e+01 7.53747334e+01 10 -1.47872140e+04 -1.78771103e+04 -1.69851477e+04 | -1.47872140e+04 -1.78771103e+04 -1.69851477e+04 11 1.95121356e+04 1.42590877e+04 1.18576230e+04 | 1.95121356e+04 1.42590877e+04 1.18576230e+04 12 -2.01703368e+04 -4.08102568e+04 -7.12954173e+04 | -2.01703368e+04 -4.08102568e+04 -7.12954173e+04 13 3.76880954e+04 2.62090343e+04 6.51834509e+04 | 3.76880954e+04 2.62090343e+04 6.51834509e+04 14 -1.69984578e+03 -8.93005265e+02 -8.85600084e+03 | -1.69984578e+03 -8.93005265e+02 -8.85600084e+03 15 -6.87109139e+03 1.42419255e+04 6.93680689e+03 | -6.87109139e+03 1.42419255e+04 6.93680689e+03 16 -1.19933085e+01 -1.98745944e+01 -1.53093239e+01 | -1.19933085e+01 -1.98745944e+01 -1.53093239e+01 17 3.91975915e+02 -2.51629665e+03 -2.29711661e+02 | 3.91975915e+02 -2.51629665e+03 -2.29711661e+02 18 1.02854662e+03 6.66129008e+02 -2.42975227e+03 | 1.02854662e+03 6.66129008e+02 -2.42975227e+03 19 6.01201647e+02 6.45878327e+02 4.43755204e+02 | 6.01201647e+02 6.45878327e+02 4.43755204e+02 20 -1.30979212e+03 3.12021256e+03 9.42855929e+03 | -1.30979212e+03 3.12021256e+03 9.42855929e+03 21 -1.22487989e+04 -1.69831707e+03 -1.20841128e+03 | -1.22487989e+04 -1.69831707e+03 -1.20841128e+03 22 -2.26659761e+03 1.08639997e+03 1.91902380e+03 | -2.26659761e+03 1.08639997e+03 1.91902380e+03 23 -5.75402057e+02 8.80358317e+02 -4.79971126e+02 | -5.75402057e+02 8.80358317e+02 -4.79971126e+02 24 3.28156443e+02 2.54333207e+02 -1.65593636e+02 | 3.28156443e+02 2.54333207e+02 -1.65593636e+02 25 3.79229618e+04 2.87936588e+03 -4.83796873e+04 | 3.79229618e+04 2.87936588e+03 -4.83796873e+04 26 -1.16173298e+05 -4.23651714e+04 -5.45828339e+04 | -1.16173298e+05 -4.23651714e+04 -5.45828339e+04 27 1.16462138e+05 4.25502846e+04 5.42770383e+04 | 1.16462138e+05 4.25502846e+04 5.42770383e+04 28 -4.69623198e+03 3.65040460e+03 5.07306359e+03 | -4.69623198e+03 3.65040460e+03 5.07306359e+03 29 1.67692933e+04 -1.04106951e+04 -4.49688532e+03 | 1.67692933e+04 -1.04106951e+04 -4.49688532e+03 30 -2.62405798e+04 -2.14129280e+03 4.90558788e+04 | -2.62405798e+04 -2.14129280e+03 4.90558788e+04 31 5.47225152e+01 1.23920567e+03 5.31018122e+01 | 5.47225152e+01 1.23920567e+03 5.31018122e+01 32 -1.81414720e+01 -3.96254699e+01 -3.19303546e+01 | -1.81414720e+01 -3.96254699e+01 -3.19303546e+01 33 3.50807613e+04 -1.25852433e+04 -5.62229633e+04 | 3.50807613e+04 -1.25852433e+04 -5.62229633e+04 34 -1.13827439e+05 7.28584742e+04 4.68577797e+04 | -1.13827439e+05 7.28584742e+04 4.68577797e+04 35 1.46635879e+04 -1.01441981e+04 -1.22676370e+04 | 1.46635879e+04 -1.01441981e+04 -1.22676370e+04 36 -9.73865511e+03 -1.16417174e+04 -3.94277755e+04 | -9.73865511e+03 -1.16417174e+04 -3.94277755e+04 37 9.71897130e+03 1.15561315e+04 3.94705514e+04 | 9.71897130e+03 1.15561315e+04 3.94705514e+04 38 -3.51965202e+04 1.25719911e+04 5.63114251e+04 | -3.51965202e+04 1.25719911e+04 5.63114251e+04 39 -7.71587930e+00 1.38159520e+01 2.95631129e+01 | -7.71587930e+00 1.38159520e+01 2.95631129e+01 40 -4.57015603e+02 -9.60397835e+02 -5.93121785e+02 | -4.57015603e+02 -9.60397835e+02 -5.93121785e+02 41 2.06341942e+02 1.22080090e+03 5.48503045e+02 | 2.06341942e+02 1.22080090e+03 5.48503045e+02 42 -6.00366644e+03 3.62387936e+03 5.01846012e+03 | -6.00366644e+03 3.62387936e+03 5.01846012e+03 43 7.86613180e+02 -1.39340107e+03 1.09566473e+03 | 7.86613180e+02 -1.39340107e+03 1.09566473e+03 44 -1.15133202e+04 -9.68197359e+03 -1.04559744e+04 | -1.15133202e+04 -9.68197359e+03 -1.04559744e+04 45 1.17225201e+04 9.36446867e+03 1.06626446e+04 | 1.17225201e+04 9.36446867e+03 1.06626446e+04 46 -7.72073773e+04 -8.17832621e+04 -7.74041132e+04 | -7.72073773e+04 -8.17832621e+04 -7.74041132e+04 47 8.14467449e+04 8.01667590e+04 8.33335491e+04 | 8.14467449e+04 8.01667590e+04 8.33335491e+04 48 -7.28258609e+04 -8.71125358e+04 -6.10313863e+04 | -7.28258609e+04 -8.71125358e+04 -6.10313863e+04 49 9.76879453e+04 -1.49409526e+05 -1.88291134e+05 | 9.76879453e+04 -1.49409526e+05 -1.88291134e+05 50 -1.46142923e+04 -1.37154423e+05 -9.58095383e+04 | -1.46142923e+04 -1.37154423e+05 -9.58095383e+04 51 1.52758326e+04 1.36794437e+05 9.67254447e+04 | 1.52758326e+04 1.36794437e+05 9.67254447e+04 52 -1.81885702e+04 1.14842938e+04 7.64263706e+03 | -1.81885702e+04 1.14842938e+04 7.64263706e+03 53 -2.49537666e+02 2.34242875e+02 5.04591820e+01 | -2.49537666e+02 2.34242875e+02 5.04591820e+01 54 -2.55476140e+04 2.36576429e+05 2.48427073e+05 | -2.55476140e+04 2.36576429e+05 2.48427073e+05 55 1.82404203e+02 4.56553308e+02 7.16136316e+02 | 1.82404203e+02 4.56553308e+02 7.16136316e+02 56 -1.19577925e+03 -2.06442275e+02 -1.23546531e+03 | -1.19577925e+03 -2.06442275e+02 -1.23546531e+03 57 -4.32155467e+03 1.85820550e+03 -3.60921884e+03 | -4.32155467e+03 1.85820550e+03 -3.60921884e+03 58 -1.67145584e+04 1.16919099e+04 2.94816458e+03 | -1.67145584e+04 1.16919099e+04 2.94816458e+03 59 -2.22376079e+00 -1.53116906e+00 -1.21954343e+00 | -2.22376079e+00 -1.53116906e+00 -1.21954343e+00 60 -1.52343536e+06 -1.08156688e+06 -9.93423248e+05 | -1.52343536e+06 -1.08156688e+06 -9.93423248e+05 61 1.52880705e+06 1.07971998e+06 9.99109848e+05 | 1.52880705e+06 1.07971998e+06 9.99109848e+05 62 -3.81989084e+03 -1.31987276e+03 -3.02478021e+03 | -3.81989084e+03 -1.31987276e+03 -3.02478021e+03 63 3.90610921e+03 1.33063445e+03 3.09930415e+03 | 3.90610921e+03 1.33063445e+03 3.09930415e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [22, 60, 15, 57, 14, 40, 59, 13, 11, 48, 23, 8, 45, 7, 4, 2, 36, 28, 42, 33, 44, 43, 0, 10, 49, 52, 50, 62, 17, 39, 37, 38, 41, 19, 53, 55, 16, 30, 31, 29, 5, 32, 18, 21, 20, 12, 63, 58, 9, 24, 26, 56, 25, 34, 61, 35, 51, 3, 47, 6, 1, 54, 27, 46] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 5917016.016357113 V(r_1,...,r_N) = 5917016.016357114 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.58484052e+05 -3.88830499e+06 -8.67631061e+04 | -9.58484052e+05 -3.88830499e+06 -8.67631061e+04 1 9.54012142e+05 3.88662872e+06 8.57974743e+04 | 9.54012142e+05 3.88662872e+06 8.57974743e+04 2 2.45169814e+03 -5.88269972e+02 -1.08288028e+02 | 2.45169814e+03 -5.88269972e+02 -1.08288028e+02 3 3.00133370e+03 -1.10381201e+04 9.95836261e+02 | 3.00133370e+03 -1.10381201e+04 9.95836261e+02 4 3.99886660e+01 -1.34962865e+02 6.82363760e+01 | 3.99886660e+01 -1.34962865e+02 6.82363760e+01 5 1.23436576e+07 -1.65243960e+07 -1.01170827e+07 | 1.23436576e+07 -1.65243960e+07 -1.01170827e+07 6 -8.01196281e+02 2.08415510e+02 7.14855012e+02 | -8.01196281e+02 2.08415510e+02 7.14855012e+02 7 -5.22034871e+03 2.00134568e+03 -2.14550339e+03 | -5.22034871e+03 2.00134568e+03 -2.14550339e+03 8 -3.37215186e+03 -1.63234495e+03 -1.94125066e+03 | -3.37215186e+03 -1.63234495e+03 -1.94125066e+03 9 -1.91023698e+04 1.57461806e+04 -2.15765199e+04 | -1.91023698e+04 1.57461806e+04 -2.15765199e+04 10 -1.02959570e+05 -4.36605081e+04 -1.04736724e+05 | -1.02959570e+05 -4.36605081e+04 -1.04736724e+05 11 1.03531962e+05 4.29425738e+04 1.03639891e+05 | 1.03531962e+05 4.29425738e+04 1.03639891e+05 12 2.15289922e+04 -1.54771313e+04 2.16612094e+04 | 2.15289922e+04 -1.54771313e+04 2.16612094e+04 13 1.02481454e+03 1.21612904e+03 1.76717553e+03 | 1.02481454e+03 1.21612904e+03 1.76717553e+03 14 -3.59554790e+03 -2.70491557e+04 -1.16769579e+04 | -3.59554790e+03 -2.70491557e+04 -1.16769579e+04 15 -1.81083095e+04 1.61755189e+04 1.69391397e+04 | -1.81083095e+04 1.61755189e+04 1.69391397e+04 16 -3.01397684e+01 1.19990704e+02 -1.48188936e+02 | -3.01397684e+01 1.19990704e+02 -1.48188936e+02 17 8.92271750e+05 -8.79280103e+05 -4.84901694e+05 | 8.92271750e+05 -8.79280103e+05 -4.84901694e+05 18 -5.16956708e+02 -8.79481419e+02 -2.09244471e+03 | -5.16956708e+02 -8.79481419e+02 -2.09244471e+03 19 -2.58680650e+03 5.28600297e+03 -3.34607054e+03 | -2.58680650e+03 5.28600297e+03 -3.34607054e+03 20 3.02903106e+04 -4.50568289e+04 9.90644270e+03 | 3.02903106e+04 -4.50568289e+04 9.90644270e+03 21 1.86699200e+06 -1.48122450e+06 -2.04081085e+06 | 1.86699200e+06 -1.48122450e+06 -2.04081085e+06 22 -1.02423956e+06 8.31587554e+05 1.69454674e+05 | -1.02423956e+06 8.31587554e+05 1.69454674e+05 23 5.21334921e+04 1.07676520e+05 2.76245882e+05 | 5.21334921e+04 1.07676520e+05 2.76245882e+05 24 -3.99131964e+03 1.10119965e+04 -2.96967307e+03 | -3.99131964e+03 1.10119965e+04 -2.96967307e+03 25 3.57334264e+03 1.25390047e+03 6.40516124e+02 | 3.57334264e+03 1.25390047e+03 6.40516124e+02 26 -1.83967843e+04 -1.92487824e+04 -3.03383408e+04 | -1.83967843e+04 -1.92487824e+04 -3.03383408e+04 27 1.86153834e+04 1.94635288e+04 3.02017417e+04 | 1.86153834e+04 1.94635288e+04 3.02017417e+04 28 8.96379414e+03 -1.06031238e+03 -2.40285309e+04 | 8.96379414e+03 -1.06031238e+03 -2.40285309e+04 29 1.84981783e+05 -1.67374996e+05 -1.90507813e+04 | 1.84981783e+05 -1.67374996e+05 -1.90507813e+04 30 1.83673583e+03 -3.68899137e+03 -1.11133856e+03 | 1.83673583e+03 -3.68899137e+03 -1.11133856e+03 31 -1.08116099e+04 2.37819122e+04 -8.52161035e+03 | -1.08116099e+04 2.37819122e+04 -8.52161035e+03 32 -3.25332727e+03 -1.85928691e+03 -3.55356025e+03 | -3.25332727e+03 -1.85928691e+03 -3.55356025e+03 33 3.39658481e+03 1.36961434e+04 -7.96375040e+03 | 3.39658481e+03 1.36961434e+04 -7.96375040e+03 34 -1.23427823e+07 1.65235940e+07 1.01180396e+07 | -1.23427823e+07 1.65235940e+07 1.01180396e+07 35 3.99255157e+06 1.68918015e+05 -3.96598570e+05 | 3.99255157e+06 1.68918015e+05 -3.96598570e+05 36 5.14515543e+03 -1.70590183e+04 9.82355308e+03 | 5.14515543e+03 -1.70590183e+04 9.82355308e+03 37 -5.04309934e+04 -4.55407361e+04 2.46270055e+04 | -5.04309934e+04 -4.55407361e+04 2.46270055e+04 38 -6.83334608e+03 3.01038743e+03 7.33069757e+02 | -6.83334608e+03 3.01038743e+03 7.33069757e+02 39 -5.46979474e+02 1.11324679e+03 2.21487833e+03 | -5.46979474e+02 1.11324679e+03 2.21487833e+03 40 3.48899096e+03 -3.11534344e+03 2.55139116e+03 | 3.48899096e+03 -3.11534344e+03 2.55139116e+03 41 -1.13764863e+07 1.24607595e+07 -1.05382943e+07 | -1.13764863e+07 1.24607595e+07 -1.05382943e+07 42 -1.23021161e+05 -1.00636967e+05 -6.25516221e+05 | -1.23021161e+05 -1.00636967e+05 -6.25516221e+05 43 3.59445434e+05 -3.65709660e+05 3.85586932e+05 | 3.59445434e+05 -3.65709660e+05 3.85586932e+05 44 1.13638117e+07 -1.24837696e+07 1.05221806e+07 | 1.13638117e+07 -1.24837696e+07 1.05221806e+07 45 1.40567545e+04 2.18425251e+04 1.59865904e+04 | 1.40567545e+04 2.18425251e+04 1.59865904e+04 46 4.53283379e+04 4.14635736e+04 -2.56014397e+04 | 4.53283379e+04 4.14635736e+04 -2.56014397e+04 47 -7.90367808e+04 -8.46864475e+04 1.12897480e+05 | -7.90367808e+04 -8.46864475e+04 1.12897480e+05 48 -1.13887747e+02 -2.32959873e+03 -2.02698499e+03 | -1.13887747e+02 -2.32959873e+03 -2.02698499e+03 49 -1.74103353e+03 1.54831657e+04 -2.82931392e+03 | -1.74103353e+03 1.54831657e+04 -2.82931392e+03 50 -1.82092713e+06 1.46619969e+06 2.07053082e+06 | -1.82092713e+06 1.46619969e+06 2.07053082e+06 51 -7.63787934e+03 6.37006532e+03 -2.21963895e+03 | -7.63787934e+03 6.37006532e+03 -2.21963895e+03 52 -3.98984837e+06 -1.86836207e+05 3.95966845e+05 | -3.98984837e+06 -1.86836207e+05 3.95966845e+05 53 2.79287706e+03 -1.42486566e+02 4.75937803e+03 | 2.79287706e+03 -1.42486566e+02 4.75937803e+03 54 -5.08646820e+03 3.91962611e+03 1.22281196e+03 | -5.08646820e+03 3.91962611e+03 1.22281196e+03 55 2.70489944e+01 9.32409867e+01 1.43073253e+02 | 2.70489944e+01 9.32409867e+01 1.43073253e+02 56 -3.23453813e+05 -7.66259085e+05 -3.24322463e+05 | -3.23453813e+05 -7.66259085e+05 -3.24322463e+05 57 3.31563992e+05 7.53823051e+05 3.13044775e+05 | 3.31563992e+05 7.53823051e+05 3.13044775e+05 58 -1.55920388e+05 1.57626772e+05 4.81265896e+04 | -1.55920388e+05 1.57626772e+05 4.81265896e+04 59 5.02655436e+02 5.98684122e+02 5.36763383e+02 | 5.02655436e+02 5.98684122e+02 5.36763383e+02 60 -1.50566374e+05 5.51228155e+05 1.31267329e+05 | -1.50566374e+05 5.51228155e+05 1.31267329e+05 61 1.60955771e+03 1.96615447e+03 1.14092180e+03 | 1.60955771e+03 1.96615447e+03 1.14092180e+03 62 -4.37845011e+03 8.56407589e+03 3.66246239e+03 | -4.37845011e+03 8.56407589e+03 3.66246239e+03 63 1.65392682e+03 2.66947485e+03 9.20085196e+03 | 1.65392682e+03 2.66947485e+03 9.20085196e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = V (Configuration in file "config-V.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 4, 27, 62, 1, 34, 55, 28, 58, 49, 35, 31, 37, 16, 39, 33, 13, 42, 52, 30, 29, 63, 47, 38, 53, 48, 0, 2, 7, 20, 19, 11, 56, 15, 5, 10, 60, 12, 23, 14, 41, 40, 17, 61, 59, 51, 57, 22, 25, 9, 54, 45, 18, 24, 50, 6, 32, 46, 8, 44, 36, 43, 3, 21] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 165299.49372558674 V(r_1,...,r_N) = 165299.49372558654 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.42367679e+00 3.44019411e+00 3.43540606e+00 | 3.42367679e+00 3.44019411e+00 3.43540606e+00 1 6.10208026e+04 -7.42682883e+04 -9.30656403e+04 | 6.10208026e+04 -7.42682883e+04 -9.30656403e+04 2 2.73575102e+02 1.70937698e+02 -3.73249592e+02 | 2.73575102e+02 1.70937698e+02 -3.73249592e+02 3 -4.94525257e+02 5.23567433e+02 -4.61347979e+02 | -4.94525257e+02 5.23567433e+02 -4.61347979e+02 4 -8.98283445e+02 -9.06770184e+02 -4.32485707e+02 | -8.98283445e+02 -9.06770184e+02 -4.32485707e+02 5 -1.05793913e+05 -5.01879734e+04 5.72803522e+04 | -1.05793913e+05 -5.01879734e+04 5.72803522e+04 6 -7.17349083e+04 6.23698966e+04 8.40675100e+04 | -7.17349083e+04 6.23698966e+04 8.40675100e+04 7 9.94685162e+03 1.14769909e+04 9.47190058e+03 | 9.94685162e+03 1.14769909e+04 9.47190058e+03 8 -4.03767643e+02 -8.54935658e+01 -1.07106209e+01 | -4.03767643e+02 -8.54935658e+01 -1.07106209e+01 9 3.17301346e+02 -2.72901015e+02 9.91895361e+01 | 3.17301346e+02 -2.72901015e+02 9.91895361e+01 10 -6.62691504e+02 -2.38986153e+02 -7.13068590e+02 | -6.62691504e+02 -2.38986153e+02 -7.13068590e+02 11 8.43246254e+02 5.36662032e+02 5.35197582e+02 | 8.43246254e+02 5.36662032e+02 5.35197582e+02 12 -7.15168711e+03 -1.22395360e+04 -1.21478416e+04 | -7.15168711e+03 -1.22395360e+04 -1.21478416e+04 13 7.27361831e+03 1.21383004e+04 1.20420652e+04 | 7.27361831e+03 1.21383004e+04 1.20420652e+04 14 1.06268413e+05 4.86796155e+04 -5.72858481e+04 | 1.06268413e+05 4.86796155e+04 -5.72858481e+04 15 -4.16257682e+02 -1.04884333e+03 1.85237326e+03 | -4.16257682e+02 -1.04884333e+03 1.85237326e+03 16 -9.25624697e+02 -1.34066567e+03 -1.81995639e+03 | -9.25624697e+02 -1.34066567e+03 -1.81995639e+03 17 7.16522713e+04 -1.30261052e+05 -1.45358353e+05 | 7.16522713e+04 -1.30261052e+05 -1.45358353e+05 18 -8.18580247e+01 -1.62537752e+02 -1.72089757e+02 | -8.18580247e+01 -1.62537752e+02 -1.72089757e+02 19 1.57096941e+02 3.12734817e+02 3.73924597e+01 | 1.57096941e+02 3.12734817e+02 3.73924597e+01 20 -2.63397196e+03 -1.05285119e+04 -1.84408036e+04 | -2.63397196e+03 -1.05285119e+04 -1.84408036e+04 21 2.97174362e+03 9.98706477e+03 1.83246149e+04 | 2.97174362e+03 9.98706477e+03 1.83246149e+04 22 -7.44696651e+04 1.24703378e+05 1.44768384e+05 | -7.44696651e+04 1.24703378e+05 1.44768384e+05 23 3.21740916e+03 7.04246706e+03 2.18417477e+03 | 3.21740916e+03 7.04246706e+03 2.18417477e+03 24 -2.73271636e+03 -5.47980425e+02 -1.30660531e+03 | -2.73271636e+03 -5.47980425e+02 -1.30660531e+03 25 2.63935391e+03 2.67207308e+02 9.56944123e+02 | 2.63935391e+03 2.67207308e+02 9.56944123e+02 26 -1.32262812e+02 2.15866267e+02 -8.60641914e+02 | -1.32262812e+02 2.15866267e+02 -8.60641914e+02 27 3.23800698e+02 5.79934160e+02 4.52520703e+02 | 3.23800698e+02 5.79934160e+02 4.52520703e+02 28 -2.93463777e+03 -1.77561207e+03 -5.00227882e+03 | -2.93463777e+03 -1.77561207e+03 -5.00227882e+03 29 5.02229432e+03 3.14904609e+03 3.97944761e+03 | 5.02229432e+03 3.14904609e+03 3.97944761e+03 30 1.64489617e+02 -1.34909606e+01 3.31723886e+01 | 1.64489617e+02 -1.34909606e+01 3.31723886e+01 31 -6.87071760e+02 7.63449775e+02 -3.89097964e+02 | -6.87071760e+02 7.63449775e+02 -3.89097964e+02 32 -1.85477575e+05 -7.73116078e+04 -9.83869180e+04 | -1.85477575e+05 -7.73116078e+04 -9.83869180e+04 33 1.84028361e+05 7.62962290e+04 9.86124580e+04 | 1.84028361e+05 7.62962290e+04 9.86124580e+04 34 -5.43912079e+03 -1.22061391e+04 -1.38739743e+04 | -5.43912079e+03 -1.22061391e+04 -1.38739743e+04 35 1.02656853e+03 1.19731603e+04 1.13243532e+04 | 1.02656853e+03 1.19731603e+04 1.13243532e+04 36 1.79464914e+02 -2.86189489e+02 1.92186093e+02 | 1.79464914e+02 -2.86189489e+02 1.92186093e+02 37 -6.14862176e+01 -1.76171283e+02 1.23050999e+02 | -6.14862176e+01 -1.76171283e+02 1.23050999e+02 38 -2.82995632e+03 -3.26558725e+03 -2.11349608e+03 | -2.82995632e+03 -3.26558725e+03 -2.11349608e+03 39 -4.39157381e+03 2.05520777e+03 4.53326111e+03 | -4.39157381e+03 2.05520777e+03 4.53326111e+03 40 -2.16045327e+02 -2.12429843e+02 -3.47273292e+02 | -2.16045327e+02 -2.12429843e+02 -3.47273292e+02 41 -2.99143591e+03 -1.38381827e+03 3.02025517e+03 | -2.99143591e+03 -1.38381827e+03 3.02025517e+03 42 1.78895379e+03 2.69800179e+03 -3.54068940e+03 | 1.78895379e+03 2.69800179e+03 -3.54068940e+03 43 3.25102781e+02 2.26818081e+02 7.38136952e+01 | 3.25102781e+02 2.26818081e+02 7.38136952e+01 44 -5.24795109e+03 -6.24143035e+03 -1.45813833e+03 | -5.24795109e+03 -6.24143035e+03 -1.45813833e+03 45 6.32461559e+03 4.95032086e+03 2.41129854e+03 | 6.32461559e+03 4.95032086e+03 2.41129854e+03 46 1.80068748e+03 -1.53982429e+03 1.09638364e+03 | 1.80068748e+03 -1.53982429e+03 1.09638364e+03 47 -5.87263214e+02 -1.83197852e+03 1.25126981e+03 | -5.87263214e+02 -1.83197852e+03 1.25126981e+03 48 -4.16333754e+02 -8.00120197e+02 -2.09421313e+02 | -4.16333754e+02 -8.00120197e+02 -2.09421313e+02 49 5.29188475e+04 -6.40823906e+04 -1.07986325e+05 | 5.29188475e+04 -6.40823906e+04 -1.07986325e+05 50 -6.24908289e+03 -3.24131639e+03 -3.25600620e+03 | -6.24908289e+03 -3.24131639e+03 -3.25600620e+03 51 3.21362597e+03 9.16020872e+03 -1.52585709e+03 | 3.21362597e+03 9.16020872e+03 -1.52585709e+03 52 -1.47874933e+04 -2.56949104e+04 -1.05655413e+04 | -1.47874933e+04 -2.56949104e+04 -1.05655413e+04 53 2.10194691e+04 2.86115016e+04 1.21536340e+04 | 2.10194691e+04 2.86115016e+04 1.21536340e+04 54 -1.18916867e+05 -3.67086258e+04 3.07392104e+04 | -1.18916867e+05 -3.67086258e+04 3.07392104e+04 55 6.64101030e+04 1.01589435e+05 7.74929973e+04 | 6.64101030e+04 1.01589435e+05 7.74929973e+04 56 3.69634707e+03 1.69474212e+03 -2.89103311e+03 | 3.69634707e+03 1.69474212e+03 -2.89103311e+03 57 5.75833512e+03 -4.90393562e+03 -6.51325354e+03 | 5.75833512e+03 -4.90393562e+03 -6.51325354e+03 58 1.07134056e+03 -2.09348893e+02 -3.42370830e+00 | 1.07134056e+03 -2.09348893e+02 -3.42370830e+00 59 -2.34934489e+00 9.95523181e+00 -1.07790677e+01 | -2.34934489e+00 9.95523181e+00 -1.07790677e+01 60 -9.53440264e+04 -7.19477423e+04 -3.01257122e+04 | -9.53440264e+04 -7.19477423e+04 -3.01257122e+04 61 9.65105882e+04 7.40887634e+04 2.94103733e+04 | 9.65105882e+04 7.40887634e+04 2.94103733e+04 62 -3.06295990e+03 -3.55405841e+02 1.21171568e+04 | -3.06295990e+03 -3.55405841e+02 1.21171568e+04 63 7.26059865e+00 2.71145157e+00 7.48416078e+00 | 7.26059865e+00 2.71145157e+00 7.48416078e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [55, 49, 50, 57, 51, 37, 18, 42, 16, 54, 56, 41, 44, 52, 21, 39, 8, 20, 6, 35, 17, 14, 38, 40, 27, 29, 32, 24, 34, 25, 63, 47, 26, 59, 28, 19, 46, 5, 22, 15, 23, 11, 7, 53, 12, 60, 36, 31, 61, 1, 2, 4, 13, 43, 9, 0, 10, 3, 62, 33, 45, 48, 58, 30] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1321945.6427547378 V(r_1,...,r_N) = 1321945.6427547364 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.33475811e+02 -2.65577152e+02 -4.82759529e+02 | -1.33475811e+02 -2.65577152e+02 -4.82759529e+02 1 7.52514106e+04 -1.05453069e+05 -5.00607646e+04 | 7.52514106e+04 -1.05453069e+05 -5.00607646e+04 2 -3.46974663e+02 -8.06996730e+01 -4.49148481e+02 | -3.46974663e+02 -8.06996730e+01 -4.49148481e+02 3 6.19427780e+01 8.69617611e+02 -1.31504971e+03 | 6.19427780e+01 8.69617611e+02 -1.31504971e+03 4 -3.38192875e+05 -3.92727916e+05 -1.89875208e+05 | -3.38192875e+05 -3.92727916e+05 -1.89875208e+05 5 -4.23291845e+05 -7.44122196e+04 2.29962772e+05 | -4.23291845e+05 -7.44122196e+04 2.29962772e+05 6 -7.68145361e+04 1.06361340e+05 4.96941637e+04 | -7.68145361e+04 1.06361340e+05 4.96941637e+04 7 2.86591477e+05 -1.75770177e+05 -1.08220330e+05 | 2.86591477e+05 -1.75770177e+05 -1.08220330e+05 8 -5.10217604e+01 -1.10150917e+01 1.03464397e+01 | -5.10217604e+01 -1.10150917e+01 1.03464397e+01 9 -1.27323914e+06 -1.12750650e+06 3.19668156e+05 | -1.27323914e+06 -1.12750650e+06 3.19668156e+05 10 1.24552171e+06 1.10009887e+06 -3.55181440e+05 | 1.24552171e+06 1.10009887e+06 -3.55181440e+05 11 2.73575191e+04 2.84338302e+04 3.29374259e+04 | 2.73575191e+04 2.84338302e+04 3.29374259e+04 12 -1.73041156e+04 -2.79812474e+04 -6.72504750e+04 | -1.73041156e+04 -2.79812474e+04 -6.72504750e+04 13 1.85328590e+04 2.57094296e+04 6.93685025e+04 | 1.85328590e+04 2.57094296e+04 6.93685025e+04 14 7.52845696e+05 4.57232599e+05 -3.99798055e+04 | 7.52845696e+05 4.57232599e+05 -3.99798055e+04 15 -3.86581333e+04 3.70178842e+04 -1.39795689e+05 | -3.86581333e+04 3.70178842e+04 -1.39795689e+05 16 -5.07469502e+04 -6.49478466e+04 -2.30694443e+04 | -5.07469502e+04 -6.49478466e+04 -2.30694443e+04 17 4.68583985e+04 6.13333123e+04 2.30855124e+04 | 4.68583985e+04 6.13333123e+04 2.30855124e+04 18 4.00352520e+03 3.08100192e+03 -2.86347916e+03 | 4.00352520e+03 3.08100192e+03 -2.86347916e+03 19 -4.36335570e+03 5.15598298e+03 -7.53142976e+03 | -4.36335570e+03 5.15598298e+03 -7.53142976e+03 20 -4.57789548e+03 6.11433665e+02 -1.83778510e+04 | -4.57789548e+03 6.11433665e+02 -1.83778510e+04 21 1.68496254e+04 -5.80283198e+03 -4.92155782e+03 | 1.68496254e+04 -5.80283198e+03 -4.92155782e+03 22 -9.37741648e+03 -1.54160153e+04 -1.68005220e+04 | -9.37741648e+03 -1.54160153e+04 -1.68005220e+04 23 8.31885422e+03 1.66345465e+04 1.83626030e+04 | 8.31885422e+03 1.66345465e+04 1.83626030e+04 24 -3.53436225e+03 -3.51014389e+03 -4.87284556e+03 | -3.53436225e+03 -3.51014389e+03 -4.87284556e+03 25 -1.55685497e+05 1.88512405e+05 -3.86684727e+04 | -1.55685497e+05 1.88512405e+05 -3.86684727e+04 26 8.19280665e+02 2.95766905e+02 -1.36380776e+03 | 8.19280665e+02 2.95766905e+02 -1.36380776e+03 27 8.55763250e+01 2.48225671e+02 -1.59993410e+02 | 8.55763250e+01 2.48225671e+02 -1.59993410e+02 28 1.58329623e+05 -1.94713937e+05 3.26912811e+04 | 1.58329623e+05 -1.94713937e+05 3.26912811e+04 29 5.10441803e+03 3.27323032e+03 5.54077619e+03 | 5.10441803e+03 3.27323032e+03 5.54077619e+03 30 -1.18971176e+06 1.49026593e+05 -1.48405138e+06 | -1.18971176e+06 1.49026593e+05 -1.48405138e+06 31 1.18809272e+06 -1.47546893e+05 1.49663709e+06 | 1.18809272e+06 -1.47546893e+05 1.49663709e+06 32 -4.44665728e+04 -3.18326059e+04 -7.78850579e+04 | -4.44665728e+04 -3.18326059e+04 -7.78850579e+04 33 4.33397066e+04 2.20016100e+04 6.93388266e+04 | 4.33397066e+04 2.20016100e+04 6.93388266e+04 34 4.06319922e+03 3.20306568e+03 -3.18331835e+02 | 4.06319922e+03 3.20306568e+03 -3.18331835e+02 35 1.28454938e+04 -4.08461201e+03 -1.62821455e+04 | 1.28454938e+04 -4.08461201e+03 -1.62821455e+04 36 -1.04833173e+04 -9.37739264e+03 -2.99135395e+03 | -1.04833173e+04 -9.37739264e+03 -2.99135395e+03 37 -4.44578690e+04 -1.68349872e+04 4.45518522e+04 | -4.44578690e+04 -1.68349872e+04 4.45518522e+04 38 -5.19998536e+03 7.40370739e+03 7.99301787e+03 | -5.19998536e+03 7.40370739e+03 7.99301787e+03 39 -3.78646558e+05 -6.02517702e+04 1.14596088e+05 | -3.78646558e+05 -6.02517702e+04 1.14596088e+05 40 1.25415482e+05 -1.12977175e+06 -1.52360773e+06 | 1.25415482e+05 -1.12977175e+06 -1.52360773e+06 41 -2.06624039e+04 9.63214216e+05 1.36362870e+06 | -2.06624039e+04 9.63214216e+05 1.36362870e+06 42 5.33519766e+04 -3.46392180e+04 1.34708271e+05 | 5.33519766e+04 -3.46392180e+04 1.34708271e+05 43 3.33469553e+03 5.89285027e+02 1.13950137e+03 | 3.33469553e+03 5.89285027e+02 1.13950137e+03 44 -6.47899911e+03 -3.32212858e+03 -6.50547464e+03 | -6.47899911e+03 -3.32212858e+03 -6.50547464e+03 45 6.80336041e+03 3.15612599e+03 6.65914885e+03 | 6.80336041e+03 3.15612599e+03 6.65914885e+03 46 -5.15875391e+04 1.89947387e+05 1.17382004e+05 | -5.15875391e+04 1.89947387e+05 1.17382004e+05 47 3.01418594e+03 1.60994219e+03 3.01159917e+03 | 3.01418594e+03 1.60994219e+03 3.01159917e+03 48 -3.04800188e+05 1.58495337e+05 1.06125665e+05 | -3.04800188e+05 1.58495337e+05 1.06125665e+05 49 9.18503981e+03 7.36243167e+03 1.28832249e+04 | 9.18503981e+03 7.36243167e+03 1.28832249e+04 50 -2.94212462e+05 -4.15221929e+05 -3.93461776e+05 | -2.94212462e+05 -4.15221929e+05 -3.93461776e+05 51 2.87587610e+05 4.32521012e+05 4.05152207e+05 | 2.87587610e+05 4.32521012e+05 4.05152207e+05 52 3.66530778e+05 6.35014863e+04 -9.68712511e+04 | 3.66530778e+05 6.35014863e+04 -9.68712511e+04 53 -3.12319552e+02 4.56535293e+01 7.38891561e+02 | -3.12319552e+02 4.56535293e+01 7.38891561e+02 54 -1.51141394e+03 -1.04225308e+03 -1.98381957e+03 | -1.51141394e+03 -1.04225308e+03 -1.98381957e+03 55 1.47974664e+03 1.06823194e+03 1.98799126e+03 | 1.47974664e+03 1.06823194e+03 1.98799126e+03 56 -6.35269130e+03 4.48642891e+03 4.61207944e+03 | -6.35269130e+03 4.48642891e+03 4.61207944e+03 57 -9.71946427e+05 3.39062803e+05 -4.78058974e+05 | -9.71946427e+05 3.39062803e+05 -4.78058974e+05 58 -3.46226637e+03 -3.80669309e+03 -5.75115184e+03 | -3.46226637e+03 -3.80669309e+03 -5.75115184e+03 59 4.18983882e+03 4.72195891e+03 7.56823805e+03 | 4.18983882e+03 4.72195891e+03 7.56823805e+03 60 9.77329107e+05 -3.48840253e+05 4.76762408e+05 | 9.77329107e+05 -3.48840253e+05 4.76762408e+05 61 2.82523885e+02 1.98386446e+02 2.03447140e+02 | 2.82523885e+02 1.98386446e+02 2.03447140e+02 62 -4.62675427e+03 6.52039922e+03 -1.88059536e+02 | -4.62675427e+03 6.52039922e+03 -1.88059536e+02 63 1.85973620e+03 2.16613986e+03 2.19478472e+03 | 1.85973620e+03 2.16613986e+03 2.19478472e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Xe (Configuration in file "config-Xe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [54, 37, 8, 49, 27, 43, 31, 16, 2, 44, 28, 50, 18, 39, 20, 46, 7, 30, 12, 29, 14, 38, 60, 41, 51, 62, 56, 4, 10, 19, 17, 6, 58, 63, 42, 48, 53, 1, 21, 13, 57, 23, 34, 5, 9, 52, 15, 61, 35, 3, 11, 24, 45, 36, 0, 59, 26, 40, 32, 55, 22, 47, 25, 33] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1185.6426273087125 V(r_1,...,r_N) = 1185.6426273087122 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.27164358e+02 -3.40680215e+01 -3.44739474e+01 | -1.27164358e+02 -3.40680215e+01 -3.44739474e+01 1 1.25785192e+02 3.17893085e+01 3.52124097e+01 | 1.25785192e+02 3.17893085e+01 3.52124097e+01 2 1.07173800e+00 2.45610113e+00 -1.34009649e+00 | 1.07173800e+00 2.45610113e+00 -1.34009649e+00 3 2.38288958e+01 -2.97892683e+01 -6.63967943e+00 | 2.38288958e+01 -2.97892683e+01 -6.63967943e+00 4 -9.57941627e+00 -8.07128806e+00 -1.13268517e+01 | -9.57941627e+00 -8.07128806e+00 -1.13268517e+01 5 9.39365500e+00 8.23150728e+00 1.14863573e+01 | 9.39365500e+00 8.23150728e+00 1.14863573e+01 6 -2.10738104e+00 -1.17445684e+01 -1.93685210e+01 | -2.10738104e+00 -1.17445684e+01 -1.93685210e+01 7 6.55418947e-01 1.08899542e+01 1.50154622e+01 | 6.55418947e-01 1.08899542e+01 1.50154622e+01 8 -1.15446292e-01 1.94194004e-02 -1.94174743e-02 | -1.15446292e-01 1.94194004e-02 -1.94174743e-02 9 -6.14743251e+01 -2.02930049e+01 -2.86624254e+02 | -6.14743251e+01 -2.02930049e+01 -2.86624254e+02 10 -1.14907196e-01 -1.14720364e-01 -4.22952671e-02 | -1.14907196e-01 -1.14720364e-01 -4.22952671e-02 11 2.45987653e+00 -5.42552462e-01 -2.19414674e+00 | 2.45987653e+00 -5.42552462e-01 -2.19414674e+00 12 6.25370227e+01 1.83434736e+01 2.86163135e+02 | 6.25370227e+01 1.83434736e+01 2.86163135e+02 13 5.85545281e-01 4.52604643e-02 -4.73497988e-02 | 5.85545281e-01 4.52604643e-02 -4.73497988e-02 14 -1.45005111e+00 1.90230220e+00 4.07895216e-01 | -1.45005111e+00 1.90230220e+00 4.07895216e-01 15 -2.59984463e+00 1.94144670e+00 -1.65490339e+00 | -2.59984463e+00 1.94144670e+00 -1.65490339e+00 16 -2.45972147e+01 -1.13192135e+02 -3.60093528e+01 | -2.45972147e+01 -1.13192135e+02 -3.60093528e+01 17 2.43979698e+01 1.13096289e+02 3.56278707e+01 | 2.43979698e+01 1.13096289e+02 3.56278707e+01 18 -2.78608578e+01 4.39198806e+00 -3.70694789e+01 | -2.78608578e+01 4.39198806e+00 -3.70694789e+01 19 2.78889187e+01 -4.43898042e+00 3.71583004e+01 | 2.78889187e+01 -4.43898042e+00 3.71583004e+01 20 -5.11057689e+01 2.42360028e+01 2.44611674e+01 | -5.11057689e+01 2.42360028e+01 2.44611674e+01 21 -4.80329868e+01 -2.61133048e+01 1.30806747e+01 | -4.80329868e+01 -2.61133048e+01 1.30806747e+01 22 -1.80482718e+03 -1.11402433e+03 -3.22689524e+03 | -1.80482718e+03 -1.11402433e+03 -3.22689524e+03 23 1.77147762e+03 1.15929392e+03 3.18011255e+03 | 1.77147762e+03 1.15929392e+03 3.18011255e+03 24 2.36008893e+01 -1.49013953e+00 -1.84589544e+01 | 2.36008893e+01 -1.49013953e+00 -1.84589544e+01 25 4.21758241e+00 7.33479043e+00 1.03683465e+00 | 4.21758241e+00 7.33479043e+00 1.03683465e+00 26 -3.46725509e+01 -2.29991790e+01 -5.98029760e+01 | -3.46725509e+01 -2.29991790e+01 -5.98029760e+01 27 3.46205100e+01 2.29375648e+01 5.98636414e+01 | 3.46205100e+01 2.29375648e+01 5.98636414e+01 28 -5.14189652e+00 7.55310596e+00 -8.42660715e+00 | -5.14189652e+00 7.55310596e+00 -8.42660715e+00 29 3.88708682e+00 3.21573100e+00 2.75893433e+00 | 3.88708682e+00 3.21573100e+00 2.75893433e+00 30 -1.75339292e+01 -8.76153425e+01 -1.32453453e+01 | -1.75339292e+01 -8.76153425e+01 -1.32453453e+01 31 7.74915413e+01 1.09928725e+02 -4.27129393e+00 | 7.74915413e+01 1.09928725e+02 -4.27129393e+00 32 5.53394318e-02 5.42794611e-02 1.79858031e-02 | 5.53394318e-02 5.42794611e-02 1.79858031e-02 33 6.93342599e+01 -5.17584601e+01 -9.53561402e+00 | 6.93342599e+01 -5.17584601e+01 -9.53561402e+00 34 -2.06204423e+01 -2.41966850e-02 -1.88751641e+01 | -2.06204423e+01 -2.41966850e-02 -1.88751641e+01 35 1.51586019e+02 -5.96373617e+01 -1.17153768e+02 | 1.51586019e+02 -5.96373617e+01 -1.17153768e+02 36 -1.07760493e+01 -1.45163267e+01 -3.87398462e+00 | -1.07760493e+01 -1.45163267e+01 -3.87398462e+00 37 1.15187412e+01 8.14203604e+00 8.05372881e+00 | 1.15187412e+01 8.14203604e+00 8.05372881e+00 38 -7.56352312e+01 4.32699558e+01 1.44655378e+01 | -7.56352312e+01 4.32699558e+01 1.44655378e+01 39 -6.14591786e-01 -7.31877572e-01 1.43673661e+00 | -6.14591786e-01 -7.31877572e-01 1.43673661e+00 40 -1.02574370e+02 -1.06998213e+02 -2.51801370e+01 | -1.02574370e+02 -1.06998213e+02 -2.51801370e+01 41 -3.17283263e+02 -9.26285901e+01 1.70234193e+02 | -3.17283263e+02 -9.26285901e+01 1.70234193e+02 42 3.20683598e+02 2.85888919e+02 -2.68756602e+02 | 3.20683598e+02 2.85888919e+02 -2.68756602e+02 43 3.73487173e+00 -3.69178159e-03 -4.60143735e+00 | 3.73487173e+00 -3.69178159e-03 -4.60143735e+00 44 9.96534819e+01 -9.93626440e+01 1.32008840e+02 | 9.96534819e+01 -9.93626440e+01 1.32008840e+02 45 1.25642069e+00 1.00125252e+00 1.66892041e+00 | 1.25642069e+00 1.00125252e+00 1.66892041e+00 46 -1.91776400e+03 -2.37648482e+03 -1.62881723e+03 | -1.91776400e+03 -2.37648482e+03 -1.62881723e+03 47 1.91702813e+03 2.37604098e+03 1.62934602e+03 | 1.91702813e+03 2.37604098e+03 1.62934602e+03 48 -1.21086776e+00 1.55928295e+00 1.14534836e+00 | -1.21086776e+00 1.55928295e+00 1.14534836e+00 49 1.12336862e-01 4.81612305e-01 -5.80065129e-01 | 1.12336862e-01 4.81612305e-01 -5.80065129e-01 50 2.12940360e+01 -4.13849725e+01 5.09590704e+01 | 2.12940360e+01 -4.13849725e+01 5.09590704e+01 51 -1.41804608e-01 5.38953952e-02 -1.75506507e-01 | -1.41804608e-01 5.38953952e-02 -1.75506507e-01 52 -1.22233076e+02 7.28427949e+01 1.29677881e+02 | -1.22233076e+02 7.28427949e+01 1.29677881e+02 53 -3.12971135e-01 -3.68243965e-01 3.05668994e-01 | -3.12971135e-01 -3.68243965e-01 3.05668994e-01 54 -5.02977796e+01 -7.41186824e+01 -7.53275526e+00 | -5.02977796e+01 -7.41186824e+01 -7.53275526e+00 55 4.97882908e+01 7.44210911e+01 7.85513067e+00 | 4.97882908e+01 7.44210911e+01 7.85513067e+00 56 4.88095009e-01 4.42111156e-01 -8.69329479e-01 | 4.88095009e-01 4.42111156e-01 -8.69329479e-01 57 -1.44521360e+01 -3.40619707e+01 4.74871320e+01 | -1.44521360e+01 -3.40619707e+01 4.74871320e+01 58 1.41795589e+01 3.40219211e+01 -4.74320181e+01 | 1.41795589e+01 3.40219211e+01 -4.74320181e+01 59 1.59916003e-01 8.59657341e-02 1.01000799e-01 | 1.59916003e-01 8.59657341e-02 1.01000799e-01 60 -3.07096710e+00 2.24851730e-01 4.22938672e+00 | -3.07096710e+00 2.24851730e-01 4.22938672e+00 61 -3.88220568e-02 3.86829667e-03 -5.39540500e-02 | -3.88220568e-02 3.86829667e-03 -5.39540500e-02 62 -7.92633681e+02 -4.80147648e+02 -2.71223379e+02 | -7.92633681e+02 -4.80147648e+02 -2.71223379e+02 63 7.93265604e+02 4.80582815e+02 2.71193837e+02 | 7.93265604e+02 4.80582815e+02 2.71193837e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Y (Configuration in file "config-Y.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [24, 10, 29, 36, 62, 20, 18, 15, 43, 21, 1, 41, 56, 33, 31, 7, 53, 28, 6, 38, 5, 9, 60, 42, 0, 26, 25, 63, 17, 2, 45, 14, 54, 13, 35, 34, 3, 58, 19, 51, 50, 11, 23, 8, 55, 30, 47, 46, 57, 52, 40, 39, 49, 16, 32, 44, 12, 48, 37, 61, 22, 59, 4, 27] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 15911878.511257902 V(r_1,...,r_N) = 15911878.511257907 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.37404994e+03 -3.48595239e+03 -1.60082715e+03 | -2.37404994e+03 -3.48595239e+03 -1.60082715e+03 1 1.23186444e+03 -2.11123789e+04 -8.69640468e+03 | 1.23186444e+03 -2.11123789e+04 -8.69640468e+03 2 2.60830529e+04 8.56148266e+03 -2.08067397e+04 | 2.60830529e+04 8.56148266e+03 -2.08067397e+04 3 -1.35065125e+05 2.05220711e+05 -1.61624491e+05 | -1.35065125e+05 2.05220711e+05 -1.61624491e+05 4 -4.29742839e+01 -6.31705088e+02 -2.24049326e+01 | -4.29742839e+01 -6.31705088e+02 -2.24049326e+01 5 5.05929558e+05 -3.62438693e+05 -1.00640822e+05 | 5.05929558e+05 -3.62438693e+05 -1.00640822e+05 6 -3.04750169e+04 9.62183059e+03 2.40249973e+04 | -3.04750169e+04 9.62183059e+03 2.40249973e+04 7 4.76453497e+04 -6.43378345e+04 -5.95625347e+04 | 4.76453497e+04 -6.43378345e+04 -5.95625347e+04 8 -2.78127521e+01 -3.09917816e+02 -2.41118864e+02 | -2.78127521e+01 -3.09917816e+02 -2.41118864e+02 9 4.71448642e+06 -3.75132417e+06 -2.98879044e+03 | 4.71448642e+06 -3.75132417e+06 -2.98879044e+03 10 1.32482675e+02 -1.34923046e+03 -2.15393816e+03 | 1.32482675e+02 -1.34923046e+03 -2.15393816e+03 11 1.57862900e+05 -3.11244848e+04 -1.27703388e+05 | 1.57862900e+05 -3.11244848e+04 -1.27703388e+05 12 -6.06960476e+02 -4.15525263e+03 -1.84636527e+03 | -6.06960476e+02 -4.15525263e+03 -1.84636527e+03 13 2.40779288e+05 -7.68758046e+03 -3.04400520e+05 | 2.40779288e+05 -7.68758046e+03 -3.04400520e+05 14 -4.48570497e+06 3.48117199e+06 1.26143485e+05 | -4.48570497e+06 3.48117199e+06 1.26143485e+05 15 -5.36798327e+04 -3.49859235e+04 8.51599018e+04 | -5.36798327e+04 -3.49859235e+04 8.51599018e+04 16 -3.90419090e+02 -3.53526525e+02 -4.29015438e+02 | -3.90419090e+02 -3.53526525e+02 -4.29015438e+02 17 1.78752934e+05 -2.73042508e+05 -3.01495633e+05 | 1.78752934e+05 -2.73042508e+05 -3.01495633e+05 18 4.56497483e+03 7.05531846e+02 -6.76197518e+03 | 4.56497483e+03 7.05531846e+02 -6.76197518e+03 19 3.48661951e+05 5.86004641e+06 -1.74792967e+06 | 3.48661951e+05 5.86004641e+06 -1.74792967e+06 20 -9.73571301e+04 6.21360632e+04 4.35999523e+04 | -9.73571301e+04 6.21360632e+04 4.35999523e+04 21 -3.02141876e+03 -9.31193846e+03 1.24135010e+04 | -3.02141876e+03 -9.31193846e+03 1.24135010e+04 22 -2.41520120e+05 1.92464665e+05 2.34403170e+05 | -2.41520120e+05 1.92464665e+05 2.34403170e+05 23 5.73023318e+04 8.09333701e+04 7.30516919e+04 | 5.73023318e+04 8.09333701e+04 7.30516919e+04 24 -1.22129051e+05 -2.51644392e+04 -4.95723780e+04 | -1.22129051e+05 -2.51644392e+04 -4.95723780e+04 25 6.22432972e+04 -2.08492713e+03 1.04766140e+05 | 6.22432972e+04 -2.08492713e+03 1.04766140e+05 26 4.42770678e+04 9.55787459e+04 -1.04609792e+05 | 4.42770678e+04 9.55787459e+04 -1.04609792e+05 27 1.10476798e+02 1.72634513e+02 1.13756106e+02 | 1.10476798e+02 1.72634513e+02 1.13756106e+02 28 -8.14070173e+04 8.39621519e+03 9.15135089e+04 | -8.14070173e+04 8.39621519e+03 9.15135089e+04 29 1.27469897e+03 9.16480952e+02 1.06625834e+03 | 1.27469897e+03 9.16480952e+02 1.06625834e+03 30 -3.44971069e+05 -5.84990397e+06 1.73571227e+06 | -3.44971069e+05 -5.84990397e+06 1.73571227e+06 31 -1.09070838e+06 4.23503724e+05 -5.87700659e+05 | -1.09070838e+06 4.23503724e+05 -5.87700659e+05 32 -5.44132234e+03 -6.52673070e+03 -2.49674289e+03 | -5.44132234e+03 -6.52673070e+03 -2.49674289e+03 33 3.94649000e+03 7.10697124e+03 2.22292288e+03 | 3.94649000e+03 7.10697124e+03 2.22292288e+03 34 -5.02950340e+05 3.61088559e+05 9.73266880e+04 | -5.02950340e+05 3.61088559e+05 9.73266880e+04 35 -1.87487615e+05 -2.94099425e+05 2.77173853e+05 | -1.87487615e+05 -2.94099425e+05 2.77173853e+05 36 5.82430501e+02 -1.72463239e+03 1.07374628e+02 | 5.82430501e+02 -1.72463239e+03 1.07374628e+02 37 -1.04451688e+04 -2.03220014e+03 4.67463999e+03 | -1.04451688e+04 -2.03220014e+03 4.67463999e+03 38 -1.35406176e+04 -1.93279688e+04 7.31811499e+02 | -1.35406176e+04 -1.93279688e+04 7.31811499e+02 39 -7.99993828e+03 1.91661569e+03 2.73246874e+04 | -7.99993828e+03 1.91661569e+03 2.73246874e+04 40 1.56470188e+07 -9.42041313e+07 -5.71501187e+07 | 1.56470188e+07 -9.42041313e+07 -5.71501187e+07 41 -1.56435113e+07 9.41951262e+07 5.71394703e+07 | -1.56435113e+07 9.41951262e+07 5.71394703e+07 42 -2.49965499e+05 -2.17651759e+04 2.92859017e+05 | -2.49965499e+05 -2.17651759e+04 2.92859017e+05 43 1.19197142e+04 3.26048913e+04 1.32376643e+04 | 1.19197142e+04 3.26048913e+04 1.32376643e+04 44 -7.79553996e+04 -5.05698437e+03 -1.29862401e+05 | -7.79553996e+04 -5.05698437e+03 -1.29862401e+05 45 7.83191161e+04 4.87625269e+03 1.30146201e+05 | 7.83191161e+04 4.87625269e+03 1.30146201e+05 46 -3.97458734e+03 -2.16666065e+04 3.74553610e+03 | -3.97458734e+03 -2.16666065e+04 3.74553610e+03 47 -1.23633224e+05 -4.09298821e+04 3.24079526e+04 | -1.23633224e+05 -4.09298821e+04 3.24079526e+04 48 -5.48708693e+04 6.67426628e+04 5.78719985e+04 | -5.48708693e+04 6.67426628e+04 5.78719985e+04 49 -1.58079209e+07 -2.75185576e+07 2.03228730e+07 | -1.58079209e+07 -2.75185576e+07 2.03228730e+07 50 1.57356710e+07 2.75928630e+07 -2.04051706e+07 | 1.57356710e+07 2.75928630e+07 -2.04051706e+07 51 3.05040410e+04 2.98197032e+04 1.50213171e+04 | 3.05040410e+04 2.98197032e+04 1.50213171e+04 52 2.60697350e+04 -6.01970515e+04 4.74692667e+04 | 2.60697350e+04 -6.01970515e+04 4.74692667e+04 53 -2.02114203e+03 -3.25650567e+03 2.02880854e+03 | -2.02114203e+03 -3.25650567e+03 2.02880854e+03 54 -1.80524259e+03 3.75006201e+02 2.15190483e+02 | -1.80524259e+03 3.75006201e+02 2.15190483e+02 55 2.84557138e+02 3.76620537e+02 4.69695803e+02 | 2.84557138e+02 3.76620537e+02 4.69695803e+02 56 1.98293397e+05 2.34146165e+05 -3.00918720e+05 | 1.98293397e+05 2.34146165e+05 -3.00918720e+05 57 2.58415313e+04 3.35800584e+04 1.43961165e+04 | 2.58415313e+04 3.35800584e+04 1.43961165e+04 58 1.08149717e+06 -4.27946445e+05 5.80500808e+05 | 1.08149717e+06 -4.27946445e+05 5.80500808e+05 59 1.00782600e+04 5.06374838e+03 7.41234905e+03 | 1.00782600e+04 5.06374838e+03 7.41234905e+03 60 9.21313441e+04 1.04137950e+04 -3.30639594e+04 | 9.21313441e+04 1.04137950e+04 -3.30639594e+04 61 4.51005094e+04 6.07912902e+04 9.00882209e+03 | 4.51005094e+04 6.07912902e+04 9.00882209e+03 62 -3.28912591e+05 -2.64720530e+05 -1.31791954e+05 | -3.28912591e+05 -2.64720530e+05 -1.31791954e+05 63 3.33320497e+05 2.68422079e+05 1.33545873e+05 | 3.33320497e+05 2.68422079e+05 1.33545873e+05 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Yb (Configuration in file "config-Yb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [25, 56, 5, 28, 29, 2, 45, 35, 10, 26, 8, 31, 20, 18, 24, 55, 58, 19, 13, 17, 12, 47, 57, 36, 14, 0, 9, 39, 3, 4, 53, 11, 41, 48, 59, 7, 23, 43, 44, 27, 61, 32, 46, 37, 38, 6, 42, 21, 33, 62, 52, 60, 50, 30, 63, 15, 1, 22, 16, 34, 51, 40, 49, 54] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 223641.08131411264 V(r_1,...,r_N) = 223641.0813141127 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.58459422e+03 -3.53393740e+03 -7.89169925e+03 | -8.58459422e+03 -3.53393740e+03 -7.89169925e+03 1 -4.27876109e+04 3.63767813e+04 -5.82604238e+04 | -4.27876109e+04 3.63767813e+04 -5.82604238e+04 2 -3.71232088e+01 2.87261830e+01 -1.00497815e+02 | -3.71232088e+01 2.87261830e+01 -1.00497815e+02 3 -3.97813446e+02 -3.49606504e+03 3.75897981e+03 | -3.97813446e+02 -3.49606504e+03 3.75897981e+03 4 5.13503736e+04 -3.29500403e+04 6.61729422e+04 | 5.13503736e+04 -3.29500403e+04 6.61729422e+04 5 -1.94809391e+04 1.27707171e+04 -1.56317710e+03 | -1.94809391e+04 1.27707171e+04 -1.56317710e+03 6 -4.65007065e+04 -9.21014177e+04 -6.24665073e+04 | -4.65007065e+04 -9.21014177e+04 -6.24665073e+04 7 4.64143233e+04 9.05994400e+04 6.04233162e+04 | 4.64143233e+04 9.05994400e+04 6.04233162e+04 8 -4.84528378e+04 -3.17734987e+04 -1.95688788e+04 | -4.84528378e+04 -3.17734987e+04 -1.95688788e+04 9 4.06472414e+04 2.66401067e+04 1.15871119e+04 | 4.06472414e+04 2.66401067e+04 1.15871119e+04 10 -5.36245298e+02 -9.41876153e+02 -8.49389041e+02 | -5.36245298e+02 -9.41876153e+02 -8.49389041e+02 11 1.47888809e+04 -4.25983124e+04 -1.78742785e+04 | 1.47888809e+04 -4.25983124e+04 -1.78742785e+04 12 9.18600220e+03 1.51254268e+03 4.38907488e+03 | 9.18600220e+03 1.51254268e+03 4.38907488e+03 13 1.00070662e+02 -1.37202578e+02 1.59327781e+02 | 1.00070662e+02 -1.37202578e+02 1.59327781e+02 14 -3.34603482e+03 -4.38512175e+03 -3.80491352e+03 | -3.34603482e+03 -4.38512175e+03 -3.80491352e+03 15 1.58790974e+03 8.14863154e+03 6.80066136e+03 | 1.58790974e+03 8.14863154e+03 6.80066136e+03 16 -1.82028825e+01 -4.93054881e+00 -9.28946199e+00 | -1.82028825e+01 -4.93054881e+00 -9.28946199e+00 17 -3.03906910e+03 5.25430394e+02 -1.83682159e+03 | -3.03906910e+03 5.25430394e+02 -1.83682159e+03 18 3.48930416e+02 5.79783317e+02 -5.68722024e+02 | 3.48930416e+02 5.79783317e+02 -5.68722024e+02 19 -1.50030957e+02 1.63887961e+02 -1.60182180e+02 | -1.50030957e+02 1.63887961e+02 -1.60182180e+02 20 2.19583395e+03 -1.53957523e+03 2.12386040e+03 | 2.19583395e+03 -1.53957523e+03 2.12386040e+03 21 -5.29202485e+04 -7.62996975e+04 -6.85765502e+03 | -5.29202485e+04 -7.62996975e+04 -6.85765502e+03 22 -1.41609365e+03 -5.91304406e+02 -1.33231940e+03 | -1.41609365e+03 -5.91304406e+02 -1.33231940e+03 23 -2.22823311e+04 1.84179629e+04 -2.05525316e+04 | -2.22823311e+04 1.84179629e+04 -2.05525316e+04 24 4.94208353e+02 3.51181694e+03 -3.76562797e+03 | 4.94208353e+02 3.51181694e+03 -3.76562797e+03 25 -3.44164471e+04 -3.43982103e+04 1.00005168e+04 | -3.44164471e+04 -3.43982103e+04 1.00005168e+04 26 3.39288924e+04 3.40829666e+04 -1.06264737e+04 | 3.39288924e+04 3.40829666e+04 -1.06264737e+04 27 3.30978182e+02 4.88633731e+02 4.74613319e+02 | 3.30978182e+02 4.88633731e+02 4.74613319e+02 28 -1.42477254e+04 4.01263276e+04 1.52011577e+04 | -1.42477254e+04 4.01263276e+04 1.52011577e+04 29 2.53976169e+02 3.17631459e+03 3.38592410e+03 | 2.53976169e+02 3.17631459e+03 3.38592410e+03 30 3.75444212e+04 4.71225094e+04 -1.36534485e+04 | 3.75444212e+04 4.71225094e+04 -1.36534485e+04 31 1.61719528e+04 2.94484736e+04 2.06880154e+04 | 1.61719528e+04 2.94484736e+04 2.06880154e+04 32 -1.13538307e+01 -4.10768242e+01 2.48754229e+01 | -1.13538307e+01 -4.10768242e+01 2.48754229e+01 33 2.70187953e+04 -3.54929816e+04 -2.29909322e+04 | 2.70187953e+04 -3.54929816e+04 -2.29909322e+04 34 -8.48030583e+05 -4.72674680e+05 -6.75957997e+05 | -8.48030583e+05 -4.72674680e+05 -6.75957997e+05 35 8.48986743e+05 4.72265004e+05 6.75213746e+05 | 8.48986743e+05 4.72265004e+05 6.75213746e+05 36 -2.44304475e+02 -4.71258610e+02 -4.68567156e+02 | -2.44304475e+02 -4.71258610e+02 -4.68567156e+02 37 -7.27871892e+02 -4.09981213e+02 1.10041979e+03 | -7.27871892e+02 -4.09981213e+02 1.10041979e+03 38 -2.83015582e+04 3.49985922e+04 2.26055374e+04 | -2.83015582e+04 3.49985922e+04 2.26055374e+04 39 9.27490982e+02 1.07707099e+02 8.03131455e+02 | 9.27490982e+02 1.07707099e+02 8.03131455e+02 40 1.94009820e+04 -1.29786200e+04 1.72492588e+03 | 1.94009820e+04 -1.29786200e+04 1.72492588e+03 41 1.20151801e+03 -5.18739479e+02 -2.78264590e+03 | 1.20151801e+03 -5.18739479e+02 -2.78264590e+03 42 2.62426902e+02 -2.17279560e+02 -1.05854965e+02 | 2.62426902e+02 -2.17279560e+02 -1.05854965e+02 43 2.52181374e+02 1.63748472e+02 9.25777210e+01 | 2.52181374e+02 1.63748472e+02 9.25777210e+01 44 -4.66008019e+02 -8.92578963e+02 -1.42239838e+02 | -4.66008019e+02 -8.92578963e+02 -1.42239838e+02 45 6.22652014e+02 6.73661158e+02 2.95528713e+02 | 6.22652014e+02 6.73661158e+02 2.95528713e+02 46 -3.21535211e+04 -6.19351761e+04 -4.49530333e+04 | -3.21535211e+04 -6.19351761e+04 -4.49530333e+04 47 3.14768638e+04 6.32926288e+04 4.71612921e+04 | 3.14768638e+04 6.32926288e+04 4.71612921e+04 48 -3.22331671e+02 1.60605112e+03 1.65085736e+03 | -3.22331671e+02 1.60605112e+03 1.65085736e+03 49 1.57374776e+03 -1.01898181e+03 -4.09326330e+02 | 1.57374776e+03 -1.01898181e+03 -4.09326330e+02 50 2.37005545e+04 -1.74535847e+04 2.05335775e+04 | 2.37005545e+04 -1.74535847e+04 2.05335775e+04 51 9.09113072e+01 4.47883730e+02 -2.70754209e+01 | 9.09113072e+01 4.47883730e+02 -2.70754209e+01 52 -2.63600458e+02 6.35729801e+02 7.72464410e+02 | -2.63600458e+02 6.35729801e+02 7.72464410e+02 53 -3.52520578e+02 -3.35488325e+02 7.06313318e+02 | -3.52520578e+02 -3.35488325e+02 7.06313318e+02 54 -2.17928888e+03 7.78388560e+02 1.56162295e+03 | -2.17928888e+03 7.78388560e+02 1.56162295e+03 55 4.50268399e+01 4.45869091e+01 5.77650798e+01 | 4.50268399e+01 4.45869091e+01 5.77650798e+01 56 -7.14907514e+02 -8.49116541e+02 -1.56471751e+03 | -7.14907514e+02 -8.49116541e+02 -1.56471751e+03 57 2.81795167e+03 -1.55782141e+03 1.75936464e+03 | 2.81795167e+03 -1.55782141e+03 1.75936464e+03 58 -4.52837333e+03 -3.89406354e+03 -4.53123323e+03 | -4.52837333e+03 -3.89406354e+03 -4.53123323e+03 59 5.27367220e+03 4.79036363e+03 3.79412534e+03 | 5.27367220e+03 4.79036363e+03 3.79412534e+03 60 -3.49877095e+04 -2.28089155e+04 -4.37476942e+01 | -3.49877095e+04 -2.28089155e+04 -4.37476942e+01 61 3.52606732e+04 2.31016491e+04 1.89099012e+02 | 3.52606732e+04 2.31016491e+04 1.89099012e+02 62 -2.39090824e+03 1.62781101e+03 4.51637242e+02 | -2.39090824e+03 1.62781101e+03 4.51637242e+02 63 3.27091624e+01 4.66762089e+01 5.58442385e+01 | 3.27091624e+01 4.66762089e+01 5.58442385e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zn (Configuration in file "config-Zn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 38, 5, 0, 17, 2, 62, 44, 60, 33, 15, 58, 18, 50, 56, 10, 32, 4, 12, 54, 45, 57, 26, 59, 37, 61, 22, 55, 49, 53, 42, 43, 16, 9, 36, 52, 34, 24, 1, 51, 46, 47, 30, 31, 7, 20, 40, 41, 63, 28, 13, 39, 35, 29, 19, 27, 14, 21, 11, 23, 8, 25, 6, 48] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 49655.05619998326 V(r_1,...,r_N) = 49655.05619998333 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.95722593e+01 -7.98207128e+02 -3.02764390e+02 | -5.95722593e+01 -7.98207128e+02 -3.02764390e+02 1 4.80362496e+01 7.95427946e+02 2.99017115e+02 | 4.80362496e+01 7.95427946e+02 2.99017115e+02 2 7.53053686e+00 4.16049484e+00 -1.36936749e+00 | 7.53053686e+00 4.16049484e+00 -1.36936749e+00 3 3.61034772e+01 -4.29585748e+01 -2.58454332e+01 | 3.61034772e+01 -4.29585748e+01 -2.58454332e+01 4 4.96733110e+00 -1.80647071e+00 3.34138008e+00 | 4.96733110e+00 -1.80647071e+00 3.34138008e+00 5 -1.81740868e+02 1.49904107e+02 5.50791192e+01 | -1.81740868e+02 1.49904107e+02 5.50791192e+01 6 1.26389867e-01 9.01550386e-01 2.58953112e+00 | 1.26389867e-01 9.01550386e-01 2.58953112e+00 7 -1.46206023e+01 -2.21350824e+01 2.70945789e+01 | -1.46206023e+01 -2.21350824e+01 2.70945789e+01 8 -4.45381694e-01 1.89216700e-01 2.39403831e-01 | -4.45381694e-01 1.89216700e-01 2.39403831e-01 9 -1.22155604e+01 2.48033722e+01 -3.00906147e+01 | -1.22155604e+01 2.48033722e+01 -3.00906147e+01 10 -1.16347088e+00 -1.47759596e+00 -1.84689123e+00 | -1.16347088e+00 -1.47759596e+00 -1.84689123e+00 11 4.31858709e+01 -3.01653827e+01 -2.63102702e+01 | 4.31858709e+01 -3.01653827e+01 -2.63102702e+01 12 1.01633597e+01 -2.68012717e+01 2.82355526e+01 | 1.01633597e+01 -2.68012717e+01 2.82355526e+01 13 1.89972629e+00 2.57614829e+00 2.45954854e+00 | 1.89972629e+00 2.57614829e+00 2.45954854e+00 14 -1.95944482e-01 -9.95492152e-01 3.44668622e-01 | -1.95944482e-01 -9.95492152e-01 3.44668622e-01 15 1.56306251e-01 -3.47261795e-01 3.20034231e-01 | 1.56306251e-01 -3.47261795e-01 3.20034231e-01 16 -4.37664472e-01 -6.88107844e-01 -4.48105586e-01 | -4.37664472e-01 -6.88107844e-01 -4.48105586e-01 17 1.30398732e+03 -2.95069578e+03 -2.50084151e+03 | 1.30398732e+03 -2.95069578e+03 -2.50084151e+03 18 -6.43543666e+02 -1.32480850e+02 -1.08194933e+03 | -6.43543666e+02 -1.32480850e+02 -1.08194933e+03 19 6.43267220e+02 1.31794101e+02 1.08274282e+03 | 6.43267220e+02 1.31794101e+02 1.08274282e+03 20 -2.63268067e+01 6.43748030e+01 -1.00751209e+01 | -2.63268067e+01 6.43748030e+01 -1.00751209e+01 21 6.12831648e+01 -7.94201020e+01 -3.95149808e+01 | 6.12831648e+01 -7.94201020e+01 -3.95149808e+01 22 -1.30395048e+03 2.95307299e+03 2.50062227e+03 | -1.30395048e+03 2.95307299e+03 2.50062227e+03 23 -5.08930178e+03 1.05157666e+04 1.91517777e+03 | -5.08930178e+03 1.05157666e+04 1.91517777e+03 24 7.26213051e-02 -8.56860558e-02 5.46138415e-01 | 7.26213051e-02 -8.56860558e-02 5.46138415e-01 25 5.68057003e+03 -1.72806326e+03 -1.24128491e+04 | 5.68057003e+03 -1.72806326e+03 -1.24128491e+04 26 -3.42326863e+02 -1.22895303e+03 -2.52186649e+02 | -3.42326863e+02 -1.22895303e+03 -2.52186649e+02 27 3.42052326e+02 1.22866983e+03 2.52504068e+02 | 3.42052326e+02 1.22866983e+03 2.52504068e+02 28 4.52768589e+03 -4.13825248e+03 2.02652334e+03 | 4.52768589e+03 -4.13825248e+03 2.02652334e+03 29 -5.30847922e-01 -2.15145898e-01 -4.92052563e-02 | -5.30847922e-01 -2.15145898e-01 -4.92052563e-02 30 -1.02500457e+04 5.89841023e+03 1.04147753e+04 | -1.02500457e+04 5.89841023e+03 1.04147753e+04 31 -4.53554114e-02 -5.47622531e-01 3.53844983e-02 | -4.53554114e-02 -5.47622531e-01 3.53844983e-02 32 2.10243412e-01 3.31836216e-01 -9.40152845e-02 | 2.10243412e-01 3.31836216e-01 -9.40152845e-02 33 6.63298783e-01 -1.87312676e-01 -5.08909731e-01 | 6.63298783e-01 -1.87312676e-01 -5.08909731e-01 34 -1.89166104e+01 -1.27932896e+01 -1.52962789e+01 | -1.89166104e+01 -1.27932896e+01 -1.52962789e+01 35 1.82319381e+01 1.27343689e+01 1.99488719e+01 | 1.82319381e+01 1.27343689e+01 1.99488719e+01 36 -8.18248072e-02 4.74208855e-02 -4.96625666e-01 | -8.18248072e-02 4.74208855e-02 -4.96625666e-01 37 -8.49992427e+01 2.12099120e+00 1.02217820e+02 | -8.49992427e+01 2.12099120e+00 1.02217820e+02 38 1.01758245e-01 5.01515473e-01 2.41101906e-01 | 1.01758245e-01 5.01515473e-01 2.41101906e-01 39 -2.53577705e+05 -3.33316473e+05 4.17335545e+05 | -2.53577705e+05 -3.33316473e+05 4.17335545e+05 40 1.84571457e+02 -1.54517725e+02 -5.63390721e+01 | 1.84571457e+02 -1.54517725e+02 -5.63390721e+01 41 -6.19172619e-01 -8.14916085e-01 8.14100520e-02 | -6.19172619e-01 -8.14916085e-01 8.14100520e-02 42 -8.31749581e+03 -2.25488809e+04 -2.50132094e+03 | -8.31749581e+03 -2.25488809e+04 -2.50132094e+03 43 8.31756392e+03 2.25467001e+04 2.49569770e+03 | 8.31756392e+03 2.25467001e+04 2.49569770e+03 44 -1.78931452e-01 8.91070461e-02 -2.37278332e-01 | -1.78931452e-01 8.91070461e-02 -2.37278332e-01 45 -2.03703699e-01 4.96694147e-01 -3.45749876e-01 | -2.03703699e-01 4.96694147e-01 -3.45749876e-01 46 8.53706545e+01 -2.17695925e+00 -1.02094345e+02 | 8.53706545e+01 -2.17695925e+00 -1.02094345e+02 47 -3.60966638e+00 -5.62271105e-01 1.01690482e+00 | -3.60966638e+00 -5.62271105e-01 1.01690482e+00 48 -2.11571219e-01 -1.39127284e-01 -4.65199693e-02 | -2.11571219e-01 -1.39127284e-01 -4.65199693e-02 49 6.93347285e-01 -1.09021751e-01 2.34924665e-01 | 6.93347285e-01 -1.09021751e-01 2.34924665e-01 50 4.99031339e+03 -1.04457846e+04 -1.90153476e+03 | 4.99031339e+03 -1.04457846e+04 -1.90153476e+03 51 4.02273616e+01 1.49743932e+01 3.14984066e+01 | 4.02273616e+01 1.49743932e+01 3.14984066e+01 52 2.53572385e+05 3.33310819e+05 -4.17339680e+05 | 2.53572385e+05 3.33310819e+05 -4.17339680e+05 53 5.59199103e+00 5.41586845e+00 3.10879348e+00 | 5.59199103e+00 5.41586845e+00 3.10879348e+00 54 4.14637833e-01 -2.11742645e-01 -2.00598339e-01 | 4.14637833e-01 -2.11742645e-01 -2.00598339e-01 55 6.42790270e-02 -2.45978069e-01 -2.15872246e-01 | 6.42790270e-02 -2.45978069e-01 -2.15872246e-01 56 -1.92888399e+03 -1.13152768e+02 -1.29372737e+03 | -1.92888399e+03 -1.13152768e+02 -1.29372737e+03 57 1.92771678e+03 1.13873784e+02 1.29244903e+03 | 1.92771678e+03 1.13873784e+02 1.29244903e+03 58 -4.18721353e-01 -2.02021870e-02 -3.63525728e-01 | -4.18721353e-01 -2.02021870e-02 -3.63525728e-01 59 9.13473782e-02 2.60791426e-02 5.48678643e-02 | 9.13473782e-02 2.60791426e-02 5.48678643e-02 60 -6.35365468e+01 -2.07959075e+02 -8.07841931e+01 | -6.35365468e+01 -2.07959075e+02 -8.07841931e+01 61 6.80714649e+01 2.10753484e+02 8.60344537e+01 | 6.80714649e+01 2.10753484e+02 8.60344537e+01 62 -3.88857774e+00 -2.03321713e+00 -5.26504764e+00 | -3.88857774e+00 -2.03321713e+00 -5.26504764e+00 63 3.84114221e+00 1.42261255e+00 4.91517276e+00 | 3.84114221e+00 1.42261255e+00 4.91517276e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zr (Configuration in file "config-Zr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [30, 57, 11, 21, 42, 12, 9, 59, 26, 6, 54, 2, 5, 25, 52, 45, 58, 62, 39, 34, 50, 3, 48, 46, 27, 13, 8, 24, 33, 31, 0, 29, 43, 28, 19, 40, 53, 56, 44, 18, 35, 61, 4, 32, 38, 15, 23, 49, 22, 47, 20, 55, 14, 36, 10, 51, 37, 1, 16, 7, 63, 41, 17, 60] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 4181634.4947867417 V(r_1,...,r_N) = 4181634.494786746 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.01759961e+07 -9.36378357e+06 -6.51859680e+06 | -1.01759961e+07 -9.36378357e+06 -6.51859680e+06 1 1.01789418e+07 9.35579504e+06 6.50901334e+06 | 1.01789418e+07 9.35579504e+06 6.50901334e+06 2 8.07272463e+02 3.21349340e+02 -1.12903184e+03 | 8.07272463e+02 3.21349340e+02 -1.12903184e+03 3 6.23548002e+02 -1.36704837e+01 4.59230917e+02 | 6.23548002e+02 -1.36704837e+01 4.59230917e+02 4 -5.50103724e+05 -2.81095864e+05 -2.12545449e+05 | -5.50103724e+05 -2.81095864e+05 -2.12545449e+05 5 4.33560519e+05 4.22860992e+05 -1.29017441e+04 | 4.33560519e+05 4.22860992e+05 -1.29017441e+04 6 -3.87779163e+03 7.02686201e+03 1.00704171e+04 | -3.87779163e+03 7.02686201e+03 1.00704171e+04 7 3.86012738e+05 -4.40632163e+05 -7.85349529e+05 | 3.86012738e+05 -4.40632163e+05 -7.85349529e+05 8 -4.60487471e+05 -8.90764230e+04 -2.52197469e+05 | -4.60487471e+05 -8.90764230e+04 -2.52197469e+05 9 4.57588827e+05 8.88495705e+04 2.50257734e+05 | 4.57588827e+05 8.88495705e+04 2.50257734e+05 10 -7.43287302e+05 2.85791655e+05 -3.16212974e+05 | -7.43287302e+05 2.85791655e+05 -3.16212974e+05 11 7.43350416e+05 -2.85835955e+05 3.16228458e+05 | 7.43350416e+05 -2.85835955e+05 3.16228458e+05 12 2.96615252e+03 -3.59237037e+02 1.18738513e+03 | 2.96615252e+03 -3.59237037e+02 1.18738513e+03 13 1.77696938e+02 1.25134831e+02 4.18246111e+02 | 1.77696938e+02 1.25134831e+02 4.18246111e+02 14 4.06973063e+03 8.84065284e+03 -9.26698973e+03 | 4.06973063e+03 8.84065284e+03 -9.26698973e+03 15 1.09936202e+06 -3.42526028e+06 -2.49107526e+06 | 1.09936202e+06 -3.42526028e+06 -2.49107526e+06 16 -3.33836195e+04 -4.56661229e+04 -1.21619647e+04 | -3.33836195e+04 -4.56661229e+04 -1.21619647e+04 17 3.04617910e+04 4.28032265e+04 1.37610935e+04 | 3.04617910e+04 4.28032265e+04 1.37610935e+04 18 2.20540479e+03 3.43684300e+03 -2.24311396e+03 | 2.20540479e+03 3.43684300e+03 -2.24311396e+03 19 -3.04117171e+02 9.39699631e+02 -8.72399435e+02 | -3.04117171e+02 9.39699631e+02 -8.72399435e+02 20 -4.58770389e+05 -3.23156435e+04 -3.18207877e+05 | -4.58770389e+05 -3.23156435e+04 -3.18207877e+05 21 4.61528374e+05 4.83885458e+04 3.06557398e+05 | 4.61528374e+05 4.83885458e+04 3.06557398e+05 22 -7.54434196e+03 -5.34352121e+03 -5.40091772e+03 | -7.54434196e+03 -5.34352121e+03 -5.40091772e+03 23 -8.34001371e+04 7.73088792e+04 -3.72460541e+04 | -8.34001371e+04 7.73088792e+04 -3.72460541e+04 24 -2.23994153e+02 -1.82364610e+02 -2.25470049e+02 | -2.23994153e+02 -1.82364610e+02 -2.25470049e+02 25 -4.73135314e+06 -3.47438620e+06 6.88848630e+06 | -4.73135314e+06 -3.47438620e+06 6.88848630e+06 26 4.73057672e+06 3.47365796e+06 -6.88952278e+06 | 4.73057672e+06 3.47365796e+06 -6.88952278e+06 27 1.44049600e+03 1.21978736e+03 -1.44591656e+02 | 1.44049600e+03 1.21978736e+03 -1.44591656e+02 28 -1.42303789e+06 -1.12026185e+06 -4.99260564e+05 | -1.42303789e+06 -1.12026185e+06 -4.99260564e+05 29 1.42697954e+06 1.11822392e+06 4.96961878e+05 | 1.42697954e+06 1.11822392e+06 4.96961878e+05 30 8.63830267e+03 6.01337753e+03 -3.95248829e+03 | 8.63830267e+03 6.01337753e+03 -3.95248829e+03 31 -1.14806583e+04 1.77218302e+04 -9.04877968e+03 | -1.14806583e+04 1.77218302e+04 -9.04877968e+03 32 2.30312785e+05 -2.58479807e+06 -2.79914173e+06 | 2.30312785e+05 -2.58479807e+06 -2.79914173e+06 33 -2.29521179e+05 2.58032788e+06 2.79455885e+06 | -2.29521179e+05 2.58032788e+06 2.79455885e+06 34 -9.26139084e+02 1.69729323e+03 9.08094050e+02 | -9.26139084e+02 1.69729323e+03 9.08094050e+02 35 3.10682000e+03 -7.61038504e+03 -2.92454609e+03 | 3.10682000e+03 -7.61038504e+03 -2.92454609e+03 36 4.27112086e+02 -3.70158554e+02 5.05728218e+02 | 4.27112086e+02 -3.70158554e+02 5.05728218e+02 37 -4.29033523e+04 -5.40650695e+04 5.04434826e+04 | -4.29033523e+04 -5.40650695e+04 5.04434826e+04 38 -6.95816048e+03 -5.36447136e+03 -8.80180141e+03 | -6.95816048e+03 -5.36447136e+03 -8.80180141e+03 39 4.94125991e+03 9.75124309e+03 1.34044684e+04 | 4.94125991e+03 9.75124309e+03 1.34044684e+04 40 1.13400510e+05 -1.53013568e+05 2.32870553e+05 | 1.13400510e+05 -1.53013568e+05 2.32870553e+05 41 1.60609778e+02 -1.79507843e+03 -1.49036436e+03 | 1.60609778e+02 -1.79507843e+03 -1.49036436e+03 42 -7.04929246e+03 -4.42964673e+04 -2.72947296e+04 | -7.04929246e+03 -4.42964673e+04 -2.72947296e+04 43 2.83407481e+05 -1.72926740e+05 4.17740054e+03 | 2.83407481e+05 -1.72926740e+05 4.17740054e+03 44 -2.78127176e+04 -2.55971583e+04 -3.09400653e+04 | -2.78127176e+04 -2.55971583e+04 -3.09400653e+04 45 2.83611915e+04 2.45253878e+04 3.17713619e+04 | 2.83611915e+04 2.45253878e+04 3.17713619e+04 46 3.50970850e+04 5.06272965e+04 -5.42902438e+04 | 3.50970850e+04 5.06272965e+04 -5.42902438e+04 47 6.39763106e+03 5.00059717e+03 5.51005029e+03 | 6.39763106e+03 5.00059717e+03 5.51005029e+03 48 -4.02647741e+05 4.19649192e+05 7.92574190e+05 | -4.02647741e+05 4.19649192e+05 7.92574190e+05 49 1.47018431e+03 2.00222729e+03 -5.53618708e+00 | 1.47018431e+03 2.00222729e+03 -5.53618708e+00 50 9.01376143e+04 -7.03454715e+04 3.81478729e+04 | 9.01376143e+04 -7.03454715e+04 3.81478729e+04 51 -2.59236890e+03 3.13303290e+03 1.43924300e+03 | -2.59236890e+03 3.13303290e+03 1.43924300e+03 52 -4.13451290e+03 -2.60552842e+03 1.27447770e+04 | -4.13451290e+03 -2.60552842e+03 1.27447770e+04 53 2.28548969e+03 -3.59751900e+02 5.44662484e+03 | 2.28548969e+03 -3.59751900e+02 5.44662484e+03 54 -2.09301739e+03 1.64950266e+03 3.65157665e+02 | -2.09301739e+03 1.64950266e+03 3.65157665e+02 55 -1.02288076e+02 5.79641037e+01 1.39228790e+02 | -1.02288076e+02 5.79641037e+01 1.39228790e+02 56 -1.13006819e+06 3.40608791e+06 2.46397589e+06 | -1.13006819e+06 3.40608791e+06 2.46397589e+06 57 -1.84173424e+05 1.80244954e+05 -1.43276862e+05 | -1.84173424e+05 1.80244954e+05 -1.43276862e+05 58 1.01074200e+04 -1.41510083e+04 9.26217088e+03 | 1.01074200e+04 -1.41510083e+04 9.26217088e+03 59 4.78398014e+02 4.15261197e+02 6.76161115e+02 | 4.78398014e+02 4.15261197e+02 6.76161115e+02 60 -5.88073051e+04 5.55763625e+04 1.93634555e+05 | -5.88073051e+04 5.55763625e+04 1.93634555e+05 61 1.63684218e+02 2.34944435e+02 1.67398911e+02 | 1.63684218e+02 2.34944435e+02 1.67398911e+02 62 -9.61194541e+03 -1.00049898e+04 -1.63077351e+04 | -9.61194541e+03 -1.00049898e+04 -1.63077351e+04 63 1.31056947e+04 1.12104137e+04 1.59111224e+04 | 1.31056947e+04 1.12104137e+04 1.59111224e+04 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user01 (Configuration in file "config-user01.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [11, 34, 60, 56, 61, 31, 39, 19, 40, 30, 29, 0, 35, 32, 18, 57, 20, 25, 14, 7, 16, 63, 37, 36, 55, 17, 43, 33, 59, 10, 9, 5, 13, 27, 1, 12, 23, 22, 62, 6, 8, 58, 49, 26, 48, 51, 53, 50, 44, 42, 47, 45, 54, 46, 52, 24, 3, 15, 41, 28, 2, 4, 38, 21] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.096820995114336 V(r_1,...,r_N) = -7.096820995114334 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.90032532e-02 4.83164848e-02 7.24291764e-02 | 6.90032532e-02 4.83164848e-02 7.24291764e-02 1 -3.62584228e-01 3.85205445e-01 3.01695989e-01 | -3.62584228e-01 3.85205445e-01 3.01695989e-01 2 -4.96211647e-02 2.33301239e-04 2.00645595e-01 | -4.96211647e-02 2.33301239e-04 2.00645595e-01 3 1.17349240e-02 -9.23345077e-02 -3.82922514e-02 | 1.17349240e-02 -9.23345077e-02 -3.82922514e-02 4 -6.53489293e-03 9.96043641e-02 -4.18945745e-02 | -6.53489293e-03 9.96043641e-02 -4.18945745e-02 5 2.28262918e-01 -1.50554024e-02 3.44096460e-01 | 2.28262918e-01 -1.50554024e-02 3.44096460e-01 6 6.24381307e-01 -3.08483743e-01 -2.84895330e-01 | 6.24381307e-01 -3.08483743e-01 -2.84895330e-01 7 -4.20752826e-02 6.46063778e-02 -1.33242741e-01 | -4.20752826e-02 6.46063778e-02 -1.33242741e-01 8 2.40938331e-02 6.61044284e-02 3.79644987e-02 | 2.40938331e-02 6.61044284e-02 3.79644987e-02 9 4.12937272e-03 1.18151824e-01 3.84815990e-02 | 4.12937272e-03 1.18151824e-01 3.84815990e-02 10 -9.12702310e-02 -8.57275650e-02 1.51016886e-01 | -9.12702310e-02 -8.57275650e-02 1.51016886e-01 11 -3.00190077e-01 9.60266139e-02 3.08487012e-01 | -3.00190077e-01 9.60266139e-02 3.08487012e-01 12 7.36207944e-02 1.36646603e-01 1.52970005e-01 | 7.36207944e-02 1.36646603e-01 1.52970005e-01 13 -2.17766737e-01 5.38765413e-02 -7.96053256e-02 | -2.17766737e-01 5.38765413e-02 -7.96053256e-02 14 4.01329965e-02 4.61438199e-02 -5.31056074e-02 | 4.01329965e-02 4.61438199e-02 -5.31056074e-02 15 -6.77787899e-02 -4.83172831e-02 6.08531536e-03 | -6.77787899e-02 -4.83172831e-02 6.08531536e-03 16 2.28893430e-02 2.94280827e-03 2.17804727e-02 | 2.28893430e-02 2.94280827e-03 2.17804727e-02 17 7.80764540e-01 1.27621425e+00 -9.95501029e-01 | 7.80764540e-01 1.27621425e+00 -9.95501029e-01 18 -7.60271665e-01 -1.36408510e+00 1.13791537e+00 | -7.60271665e-01 -1.36408510e+00 1.13791537e+00 19 1.19789129e-01 -4.66177600e-01 4.66159762e-01 | 1.19789129e-01 -4.66177600e-01 4.66159762e-01 20 -4.90916893e-02 -1.17801086e-01 -5.91248396e-02 | -4.90916893e-02 -1.17801086e-01 -5.91248396e-02 21 1.05303857e-01 -4.44844509e-02 1.07401719e-01 | 1.05303857e-01 -4.44844509e-02 1.07401719e-01 22 1.03787020e-01 2.78943957e-02 7.31422455e-02 | 1.03787020e-01 2.78943957e-02 7.31422455e-02 23 1.14914913e-02 -1.54278321e-01 3.97449312e-02 | 1.14914913e-02 -1.54278321e-01 3.97449312e-02 24 1.44041922e-02 -6.59858257e-03 3.59059442e-02 | 1.44041922e-02 -6.59858257e-03 3.59059442e-02 25 1.31705397e-02 2.44556950e-02 1.44204994e-01 | 1.31705397e-02 2.44556950e-02 1.44204994e-01 26 4.28595946e-03 -9.84195005e-04 3.69262156e-02 | 4.28595946e-03 -9.84195005e-04 3.69262156e-02 27 -2.29385625e-02 -1.81099040e-02 -1.20942188e-02 | -2.29385625e-02 -1.81099040e-02 -1.20942188e-02 28 1.20002444e-01 1.08294870e-02 -3.11774520e-01 | 1.20002444e-01 1.08294870e-02 -3.11774520e-01 29 -3.12560660e-01 1.07488949e-01 1.89974364e-01 | -3.12560660e-01 1.07488949e-01 1.89974364e-01 30 1.15806353e+00 1.09340799e+00 3.63691626e-01 | 1.15806353e+00 1.09340799e+00 3.63691626e-01 31 -1.15916030e+00 -8.62653100e-01 -8.70276825e-01 | -1.15916030e+00 -8.62653100e-01 -8.70276825e-01 32 3.99357629e-01 2.01003892e-01 3.81913068e-01 | 3.99357629e-01 2.01003892e-01 3.81913068e-01 33 -3.48065401e-01 -1.71517818e-01 -3.62573801e-01 | -3.48065401e-01 -1.71517818e-01 -3.62573801e-01 34 6.12619260e-02 7.76689397e-02 4.35655009e-02 | 6.12619260e-02 7.76689397e-02 4.35655009e-02 35 2.91654723e-01 1.84077300e-01 -2.11383039e-01 | 2.91654723e-01 1.84077300e-01 -2.11383039e-01 36 2.25997486e-01 4.50877878e-01 3.17437936e-01 | 2.25997486e-01 4.50877878e-01 3.17437936e-01 37 -2.34573009e-01 -4.13865830e-01 -3.73343331e-01 | -2.34573009e-01 -4.13865830e-01 -3.73343331e-01 38 6.48927684e-02 2.06929853e-02 3.03419049e-02 | 6.48927684e-02 2.06929853e-02 3.03419049e-02 39 3.86367313e-02 8.11980290e-02 -1.66781195e-01 | 3.86367313e-02 8.11980290e-02 -1.66781195e-01 40 -7.21058219e-02 1.96616248e-01 -3.05885425e-01 | -7.21058219e-02 1.96616248e-01 -3.05885425e-01 41 2.30779028e-01 4.14192807e-01 -3.18084077e-01 | 2.30779028e-01 4.14192807e-01 -3.18084077e-01 42 -3.90134106e-01 -4.63549012e-01 2.66198782e-01 | -3.90134106e-01 -4.63549012e-01 2.66198782e-01 43 -2.83571730e-01 4.65673831e-02 3.58954889e-02 | -2.83571730e-01 4.65673831e-02 3.58954889e-02 44 5.85871499e-03 5.95128444e-02 -1.74986790e-02 | 5.85871499e-03 5.95128444e-02 -1.74986790e-02 45 -4.01003752e-02 -1.28939054e-02 -3.39984245e-02 | -4.01003752e-02 -1.28939054e-02 -3.39984245e-02 46 3.89342157e-01 2.00114129e-01 3.65470302e-01 | 3.89342157e-01 2.00114129e-01 3.65470302e-01 47 -2.35277348e-01 -8.86242099e-02 -6.23157711e-01 | -2.35277348e-01 -8.86242099e-02 -6.23157711e-01 48 8.83296399e-02 8.83347490e-02 8.19565989e-02 | 8.83296399e-02 8.83347490e-02 8.19565989e-02 49 -7.21701811e-01 5.54343293e-01 3.07058416e-01 | -7.21701811e-01 5.54343293e-01 3.07058416e-01 50 -3.26563824e-01 -2.51958287e-01 3.91753543e-01 | -3.26563824e-01 -2.51958287e-01 3.91753543e-01 51 1.35875334e+00 -1.56863682e+00 8.17417970e-01 | 1.35875334e+00 -1.56863682e+00 8.17417970e-01 52 -1.36966182e-01 6.20458388e-02 -7.69585726e-02 | -1.36966182e-01 6.20458388e-02 -7.69585726e-02 53 2.17693828e-02 4.14916375e-02 -1.01617827e-01 | 2.17693828e-02 4.14916375e-02 -1.01617827e-01 54 1.08134914e+00 -4.72447136e-01 -7.62938021e-01 | 1.08134914e+00 -4.72447136e-01 -7.62938021e-01 55 -5.58663633e-03 -3.59506754e-02 -2.91841130e-02 | -5.58663633e-03 -3.59506754e-02 -2.91841130e-02 56 -1.63444035e-01 -1.26565848e-01 7.04420349e-02 | -1.63444035e-01 -1.26565848e-01 7.04420349e-02 57 6.02687489e-01 6.12868965e-01 -6.90941372e-01 | 6.02687489e-01 6.12868965e-01 -6.90941372e-01 58 -4.75094259e-01 -7.42246846e-01 6.41760945e-01 | -4.75094259e-01 -7.42246846e-01 6.41760945e-01 59 -1.36875310e-01 -2.28673011e-01 -2.05634967e-01 | -1.36875310e-01 -2.28673011e-01 -2.05634967e-01 60 3.35477855e-02 -2.34060714e-01 -1.71084102e-02 | 3.35477855e-02 -2.34060714e-01 -1.71084102e-02 61 -1.46724594e-02 -1.16771181e-02 -2.10811745e-02 | -1.46724594e-02 -1.16771181e-02 -2.10811745e-02 62 -1.36256459e+00 1.49736783e+00 -7.48855632e-01 | -1.36256459e+00 1.49736783e+00 -7.48855632e-01 63 -3.43882172e-02 -3.93660566e-02 -3.50996404e-02 | -3.43882172e-02 -3.93660566e-02 -3.50996404e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user02 (Configuration in file "config-user02.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [46, 44, 38, 63, 47, 15, 61, 16, 56, 10, 9, 29, 34, 40, 45, 5, 7, 42, 27, 32, 41, 57, 51, 28, 33, 43, 59, 18, 23, 11, 50, 49, 19, 24, 12, 52, 37, 36, 2, 48, 13, 20, 17, 25, 1, 14, 0, 4, 39, 31, 30, 22, 35, 62, 55, 54, 8, 21, 60, 26, 58, 6, 53, 3] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -9.027660367008629 V(r_1,...,r_N) = -9.027660367008632 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.54655477e-02 9.29595732e-02 9.11572740e-02 | 8.54655477e-02 9.29595732e-02 9.11572740e-02 1 1.58094610e-01 -2.32861454e-01 2.40106173e-01 | 1.58094610e-01 -2.32861454e-01 2.40106173e-01 2 1.66718409e-02 6.70354711e-02 5.94214490e-02 | 1.66718409e-02 6.70354711e-02 5.94214490e-02 3 5.63056248e-02 3.89406468e-02 -4.53898978e-02 | 5.63056248e-02 3.89406468e-02 -4.53898978e-02 4 3.90677580e-01 4.18296533e-01 -3.08725115e-02 | 3.90677580e-01 4.18296533e-01 -3.08725115e-02 5 -6.26882075e-01 -2.18230525e-01 -2.12088071e-01 | -6.26882075e-01 -2.18230525e-01 -2.12088071e-01 6 1.21110294e-01 3.27564999e-02 4.50880438e-02 | 1.21110294e-01 3.27564999e-02 4.50880438e-02 7 -5.76194646e-01 2.53430021e-01 4.88065243e-01 | -5.76194646e-01 2.53430021e-01 4.88065243e-01 8 -1.38071858e+00 -1.10884085e+00 -7.35164375e-01 | -1.38071858e+00 -1.10884085e+00 -7.35164375e-01 9 1.38346584e+00 1.13355152e+00 7.64361947e-01 | 1.38346584e+00 1.13355152e+00 7.64361947e-01 10 -7.50033113e-03 1.40932597e-02 3.45123039e-02 | -7.50033113e-03 1.40932597e-02 3.45123039e-02 11 -3.35816492e-01 1.01914061e-01 -8.20047447e-03 | -3.35816492e-01 1.01914061e-01 -8.20047447e-03 12 -7.70936298e-03 3.79064447e-02 6.26326310e-03 | -7.70936298e-03 3.79064447e-02 6.26326310e-03 13 -1.01945306e-01 1.66801372e-02 2.91530988e-02 | -1.01945306e-01 1.66801372e-02 2.91530988e-02 14 4.82403921e-01 2.72604908e-01 2.37298605e-01 | 4.82403921e-01 2.72604908e-01 2.37298605e-01 15 -3.94458105e-01 -2.20723239e-01 -4.04959077e-01 | -3.94458105e-01 -2.20723239e-01 -4.04959077e-01 16 7.25237815e-02 2.20725202e-01 2.01021932e-01 | 7.25237815e-02 2.20725202e-01 2.01021932e-01 17 7.83364968e-02 -1.62916310e-01 -1.78837555e-01 | 7.83364968e-02 -1.62916310e-01 -1.78837555e-01 18 -4.61481211e-02 -4.16461175e-02 1.22133278e-01 | -4.61481211e-02 -4.16461175e-02 1.22133278e-01 19 -1.02617093e-02 -5.98895002e-02 4.30774319e-03 | -1.02617093e-02 -5.98895002e-02 4.30774319e-03 20 -4.94572401e+00 -2.93947452e+00 -5.06359284e+00 | -4.94572401e+00 -2.93947452e+00 -5.06359284e+00 21 4.92397604e+00 2.89108376e+00 4.93542733e+00 | 4.92397604e+00 2.89108376e+00 4.93542733e+00 22 1.45683592e+00 1.65380814e+00 8.74023058e-01 | 1.45683592e+00 1.65380814e+00 8.74023058e-01 23 -1.42242445e+00 -1.70524591e+00 -8.98568846e-01 | -1.42242445e+00 -1.70524591e+00 -8.98568846e-01 24 -1.20102702e-01 -2.72587211e-02 1.42300438e-01 | -1.20102702e-01 -2.72587211e-02 1.42300438e-01 25 3.46921695e-02 3.70185992e-02 -1.29682379e-02 | 3.46921695e-02 3.70185992e-02 -1.29682379e-02 26 1.11264635e-03 3.80403171e-02 1.37801429e-01 | 1.11264635e-03 3.80403171e-02 1.37801429e-01 27 -8.87130502e-02 -8.41402865e-02 -5.59666769e-02 | -8.87130502e-02 -8.41402865e-02 -5.59666769e-02 28 2.21982551e-01 -2.07948782e-01 2.19087534e-01 | 2.21982551e-01 -2.07948782e-01 2.19087534e-01 29 -3.22599855e-01 2.66774345e-01 3.07344390e-01 | -3.22599855e-01 2.66774345e-01 3.07344390e-01 30 1.16735536e-01 1.38364632e-01 7.62523567e-02 | 1.16735536e-01 1.38364632e-01 7.62523567e-02 31 -1.16168350e-01 -1.97586009e-01 -1.55180760e-01 | -1.16168350e-01 -1.97586009e-01 -1.55180760e-01 32 1.52747510e-01 8.26669492e-02 1.92704779e-01 | 1.52747510e-01 8.26669492e-02 1.92704779e-01 33 9.86039332e-03 -2.32960316e-02 1.34681489e-01 | 9.86039332e-03 -2.32960316e-02 1.34681489e-01 34 5.89228853e-02 1.47862586e-01 8.98600262e-02 | 5.89228853e-02 1.47862586e-01 8.98600262e-02 35 -1.67570030e-01 4.82889451e-01 4.32303783e-01 | -1.67570030e-01 4.82889451e-01 4.32303783e-01 36 -1.92289416e-01 2.94043592e-01 -1.13587433e-01 | -1.92289416e-01 2.94043592e-01 -1.13587433e-01 37 -4.12163059e-02 -1.60993228e-02 -6.44259014e-02 | -4.12163059e-02 -1.60993228e-02 -6.44259014e-02 38 1.43845125e-01 -2.44873415e-01 -1.34393853e-01 | 1.43845125e-01 -2.44873415e-01 -1.34393853e-01 39 8.17145877e-03 -2.94275010e-02 -1.03164974e-01 | 8.17145877e-03 -2.94275010e-02 -1.03164974e-01 40 -1.26168135e-02 4.75272714e-02 -3.51028429e-02 | -1.26168135e-02 4.75272714e-02 -3.51028429e-02 41 1.02991632e+00 -1.40503720e+00 9.63538951e-01 | 1.02991632e+00 -1.40503720e+00 9.63538951e-01 42 -1.06409874e-01 -2.56944322e-01 2.77700820e-01 | -1.06409874e-01 -2.56944322e-01 2.77700820e-01 43 -1.13245556e-01 6.06099123e-02 1.82721104e-02 | -1.13245556e-01 6.06099123e-02 1.82721104e-02 44 -8.10120363e-01 1.77064313e+00 -1.24042277e+00 | -8.10120363e-01 1.77064313e+00 -1.24042277e+00 45 -5.95982979e-02 -2.00713280e-02 -8.11654366e-02 | -5.95982979e-02 -2.00713280e-02 -8.11654366e-02 46 1.15965202e+00 1.31296446e+00 7.47956295e-01 | 1.15965202e+00 1.31296446e+00 7.47956295e-01 47 -1.16516538e+00 -1.22363231e+00 -8.80871442e-01 | -1.16516538e+00 -1.22363231e+00 -8.80871442e-01 48 6.04177801e-01 -3.22467478e-01 -5.35129531e-01 | 6.04177801e-01 -3.22467478e-01 -5.35129531e-01 49 2.63226841e-01 6.99992710e-01 -2.26108368e-01 | 2.63226841e-01 6.99992710e-01 -2.26108368e-01 50 -1.23630092e-01 -4.35745790e-01 4.52997770e-01 | -1.23630092e-01 -4.35745790e-01 4.52997770e-01 51 4.63707118e-02 -6.65320822e-01 3.51444173e-01 | 4.63707118e-02 -6.65320822e-01 3.51444173e-01 52 5.30085904e-01 -2.36729916e-01 -6.40704901e-01 | 5.30085904e-01 -2.36729916e-01 -6.40704901e-01 53 -7.84135096e-03 2.06281010e-01 -2.35530481e-01 | -7.84135096e-03 2.06281010e-01 -2.35530481e-01 54 1.94063712e-01 -9.31888980e-02 -2.53475082e-02 | 1.94063712e-01 -9.31888980e-02 -2.53475082e-02 55 -6.26348757e-03 -1.93025717e-02 -4.89867124e-02 | -6.26348757e-03 -1.93025717e-02 -4.89867124e-02 56 -3.29060341e-01 -2.18425326e-01 2.50716001e-01 | -3.29060341e-01 -2.18425326e-01 2.50716001e-01 57 1.27817264e+00 -1.25748086e+00 6.35158216e-01 | 1.27817264e+00 -1.25748086e+00 6.35158216e-01 58 2.94968429e-01 -2.48415092e-01 -2.03319234e-01 | 2.94968429e-01 -2.48415092e-01 -2.03319234e-01 59 -4.16999554e-02 -8.27902383e-02 -5.70797755e-02 | -4.16999554e-02 -8.27902383e-02 -5.70797755e-02 60 -1.26611102e+00 1.11728067e+00 -7.16439363e-01 | -1.26611102e+00 1.11728067e+00 -7.16439363e-01 61 -5.61742243e-02 -2.08745212e-02 -5.48465113e-02 | -5.61742243e-02 -2.08745212e-02 -5.48465113e-02 62 -3.29328821e-01 1.11895359e-01 -3.16921173e-01 | -3.29328821e-01 1.11895359e-01 -3.16921173e-01 63 -4.28636904e-02 -3.37559991e-02 -4.71237729e-02 | -4.28636904e-02 -3.37559991e-02 -4.71237729e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user03 (Configuration in file "config-user03.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [61, 40, 41, 16, 60, 49, 7, 6, 33, 15, 32, 13, 46, 11, 20, 9, 3, 44, 47, 26, 14, 30, 45, 58, 36, 63, 19, 52, 43, 34, 21, 48, 10, 8, 29, 42, 24, 55, 50, 56, 1, 2, 35, 28, 17, 22, 12, 18, 31, 5, 38, 59, 27, 54, 53, 37, 39, 62, 23, 51, 4, 0, 57, 25] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -8.170229707560088 V(r_1,...,r_N) = -8.170229707560091 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.75269044e-02 9.53715194e-03 4.45676168e-02 | 2.75269044e-02 9.53715194e-03 4.45676168e-02 1 4.53824822e-01 -9.80291269e-02 6.33716207e-01 | 4.53824822e-01 -9.80291269e-02 6.33716207e-01 2 3.16051651e-02 3.41799609e-02 5.26940190e-02 | 3.16051651e-02 3.41799609e-02 5.26940190e-02 3 1.39858634e-01 2.40312647e-01 -1.06948406e-01 | 1.39858634e-01 2.40312647e-01 -1.06948406e-01 4 -5.75217604e-01 3.28396755e-01 -5.42258657e-01 | -5.75217604e-01 3.28396755e-01 -5.42258657e-01 5 1.24935393e+00 -6.50723557e-01 5.80325419e-01 | 1.24935393e+00 -6.50723557e-01 5.80325419e-01 6 2.02155251e-01 -1.14886034e-01 -5.04572663e-02 | 2.02155251e-01 -1.14886034e-01 -5.04572663e-02 7 3.72478227e-01 4.03039621e-01 -6.51596222e-01 | 3.72478227e-01 4.03039621e-01 -6.51596222e-01 8 5.65598427e-02 3.08224730e-02 8.75109000e-02 | 5.65598427e-02 3.08224730e-02 8.75109000e-02 9 -4.92088129e-02 3.43489022e-02 -5.30290985e-02 | -4.92088129e-02 3.43489022e-02 -5.30290985e-02 10 -5.11477015e-03 4.15686558e-03 3.49245351e-02 | -5.11477015e-03 4.15686558e-03 3.49245351e-02 11 -3.91725617e-02 -7.74072810e-03 7.61931487e-03 | -3.91725617e-02 -7.74072810e-03 7.61931487e-03 12 7.34100958e-02 1.86221430e-01 4.24522484e-02 | 7.34100958e-02 1.86221430e-01 4.24522484e-02 13 -1.19131701e-01 -1.52228637e-01 -4.25711910e-02 | -1.19131701e-01 -1.52228637e-01 -4.25711910e-02 14 -1.68556027e-02 2.32028598e-01 -9.23927447e-02 | -1.68556027e-02 2.32028598e-01 -9.23927447e-02 15 -1.14369812e-01 2.19095521e-01 2.83260684e-01 | -1.14369812e-01 2.19095521e-01 2.83260684e-01 16 3.44210764e-01 2.42137257e-01 6.45981293e-01 | 3.44210764e-01 2.42137257e-01 6.45981293e-01 17 -1.34958711e-01 -3.64923275e-01 -4.69798432e-01 | -1.34958711e-01 -3.64923275e-01 -4.69798432e-01 18 1.61544450e-02 -4.88984090e-02 9.57290042e-02 | 1.61544450e-02 -4.88984090e-02 9.57290042e-02 19 1.24344182e+00 -1.54286336e+00 1.30772793e+00 | 1.24344182e+00 -1.54286336e+00 1.30772793e+00 20 -5.36509128e-01 -1.61785439e-01 6.48451696e-01 | -5.36509128e-01 -1.61785439e-01 6.48451696e-01 21 -8.93379909e-02 -8.16393932e-02 -6.52362288e-02 | -8.93379909e-02 -8.16393932e-02 -6.52362288e-02 22 5.99533890e-01 9.62821199e-01 6.50861551e-01 | 5.99533890e-01 9.62821199e-01 6.50861551e-01 23 -5.01856319e-01 -1.07353392e+00 -5.56132738e-01 | -5.01856319e-01 -1.07353392e+00 -5.56132738e-01 24 8.57905377e-03 -4.58632470e-01 3.46860774e-01 | 8.57905377e-03 -4.58632470e-01 3.46860774e-01 25 4.43445687e-01 -4.07458294e-03 1.07863971e+00 | 4.43445687e-01 -4.07458294e-03 1.07863971e+00 26 2.94510509e-02 1.86509086e-02 5.31206489e-02 | 2.94510509e-02 1.86509086e-02 5.31206489e-02 27 -3.99023366e-02 -3.14406364e-02 -3.91848486e-02 | -3.99023366e-02 -3.14406364e-02 -3.91848486e-02 28 -5.56128214e-01 3.66716300e-02 -9.46257152e-01 | -5.56128214e-01 3.66716300e-02 -9.46257152e-01 29 -2.76895178e-01 2.31049264e-01 5.44710859e-02 | -2.76895178e-01 2.31049264e-01 5.44710859e-02 30 -6.51543559e-01 1.48755160e+00 -6.32452194e-01 | -6.51543559e-01 1.48755160e+00 -6.32452194e-01 31 -6.30308065e-01 -3.82508199e-02 -6.82161990e-01 | -6.30308065e-01 -3.82508199e-02 -6.82161990e-01 32 3.84842560e-02 2.11380607e-02 5.12996103e-03 | 3.84842560e-02 2.11380607e-02 5.12996103e-03 33 7.09817399e-02 5.49119415e-02 -8.21262863e-03 | 7.09817399e-02 5.49119415e-02 -8.21262863e-03 34 6.51735269e-01 1.64608380e+00 1.43959357e+00 | 6.51735269e-01 1.64608380e+00 1.43959357e+00 35 -6.37702151e-01 -1.68637288e+00 -1.42971641e+00 | -6.37702151e-01 -1.68637288e+00 -1.42971641e+00 36 2.75050222e-02 1.71254623e-01 1.19769083e-01 | 2.75050222e-02 1.71254623e-01 1.19769083e-01 37 -3.33758202e-02 -1.11826343e-01 -1.94552497e-01 | -3.33758202e-02 -1.11826343e-01 -1.94552497e-01 38 1.36799257e-01 1.57451004e-01 1.03477248e-01 | 1.36799257e-01 1.57451004e-01 1.03477248e-01 39 -6.05639960e-02 -1.30592205e-01 -1.43204667e-01 | -6.05639960e-02 -1.30592205e-01 -1.43204667e-01 40 -1.25504830e+00 7.35120880e-01 -5.27370817e-01 | -1.25504830e+00 7.35120880e-01 -5.27370817e-01 41 -1.25394386e-01 2.01571093e-01 1.02501591e-01 | -1.25394386e-01 2.01571093e-01 1.02501591e-01 42 4.25732201e-03 1.73795842e-02 2.06553207e-02 | 4.25732201e-03 1.73795842e-02 2.06553207e-02 43 -1.78312285e-01 3.39303955e-02 2.85800454e-02 | -1.78312285e-01 3.39303955e-02 2.85800454e-02 44 1.95477268e+00 1.03504453e+00 7.67122661e-01 | 1.95477268e+00 1.03504453e+00 7.67122661e-01 45 -2.00989132e+00 -1.00229502e+00 -8.08760579e-01 | -2.00989132e+00 -1.00229502e+00 -8.08760579e-01 46 1.90363722e-01 -1.09475407e-01 -7.09987740e-02 | 1.90363722e-01 -1.09475407e-01 -7.09987740e-02 47 -4.25325952e-03 -6.51682966e-02 -2.06562037e-01 | -4.25325952e-03 -6.51682966e-02 -2.06562037e-01 48 1.27361755e-01 2.64610874e-02 -1.07787717e-01 | 1.27361755e-01 2.64610874e-02 -1.07787717e-01 49 3.24031585e-01 4.66373327e-01 -1.85801292e-01 | 3.24031585e-01 4.66373327e-01 -1.85801292e-01 50 -4.31100832e-01 -4.47740699e-01 8.19086971e-02 | -4.31100832e-01 -4.47740699e-01 8.19086971e-02 51 1.38792153e-02 -4.50961113e-02 1.53305735e-03 | 1.38792153e-02 -4.50961113e-02 1.53305735e-03 52 4.47643794e-02 2.32707251e-01 7.41515308e-02 | 4.47643794e-02 2.32707251e-01 7.41515308e-02 53 -9.27482322e-02 -1.61109068e-01 -1.24408685e-01 | -9.27482322e-02 -1.61109068e-01 -1.24408685e-01 54 6.23464143e-02 -4.06775739e-02 -6.27481186e-02 | 6.23464143e-02 -4.06775739e-02 -6.27481186e-02 55 8.48450819e-02 -1.19593671e-01 -3.87301758e-02 | 8.48450819e-02 -1.19593671e-01 -3.87301758e-02 56 2.28839442e-01 -6.75684090e-02 -1.10182871e-01 | 2.28839442e-01 -6.75684090e-02 -1.10182871e-01 57 -7.67612373e-02 -1.15540269e-01 2.48259082e-01 | -7.67612373e-02 -1.15540269e-01 2.48259082e-01 58 6.77504887e-01 1.44772472e-01 7.09290378e-01 | 6.77504887e-01 1.44772472e-01 7.09290378e-01 59 -5.92293289e-01 -5.01377598e-01 -9.18031493e-01 | -5.92293289e-01 -5.01377598e-01 -9.18031493e-01 60 -3.17635929e-01 2.37389720e-01 -2.15527151e-01 | -3.17635929e-01 2.37389720e-01 -2.15527151e-01 61 -3.81769701e-02 1.79992689e-02 -1.22084015e-02 | -3.81769701e-02 1.79992689e-02 -1.22084015e-02 62 2.41503707e-01 -4.26212288e-01 -2.37871495e-01 | 2.41503707e-01 -4.26212288e-01 -2.37871495e-01 63 1.82030489e-02 -4.03145898e-02 -1.77338869e-02 | 1.82030489e-02 -4.03145898e-02 -1.77338869e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user04 (Configuration in file "config-user04.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 57, 17, 0, 39, 45, 20, 30, 28, 44, 12, 26, 10, 63, 24, 54, 29, 2, 33, 56, 6, 59, 38, 58, 14, 41, 11, 61, 8, 16, 7, 52, 48, 18, 42, 36, 35, 55, 22, 4, 49, 25, 34, 62, 9, 5, 50, 60, 32, 40, 46, 53, 31, 51, 15, 37, 19, 1, 23, 21, 47, 27, 43, 13] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.946078769604015 V(r_1,...,r_N) = -7.946078769604016 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.26018557e-01 2.28444587e-01 4.98394479e-02 | 2.26018557e-01 2.28444587e-01 4.98394479e-02 1 7.79426039e-02 -1.13140446e-01 1.85065835e-02 | 7.79426039e-02 -1.13140446e-01 1.85065835e-02 2 -1.44720698e-01 -1.62409653e-01 1.88583611e-01 | -1.44720698e-01 -1.62409653e-01 1.88583611e-01 3 1.91490490e-01 3.11281513e-01 -2.81621632e-01 | 1.91490490e-01 3.11281513e-01 -2.81621632e-01 4 -3.22502888e-02 1.81555166e-01 -1.31987569e-01 | -3.22502888e-02 1.81555166e-01 -1.31987569e-01 5 2.00700830e-01 1.17581926e-01 -1.12368829e-01 | 2.00700830e-01 1.17581926e-01 -1.12368829e-01 6 4.06255506e-01 5.18182147e-01 3.14142920e-01 | 4.06255506e-01 5.18182147e-01 3.14142920e-01 7 -2.85476012e-01 -5.75057079e-01 -2.44118164e-01 | -2.85476012e-01 -5.75057079e-01 -2.44118164e-01 8 -6.22634579e-03 2.17384581e-02 2.27487753e-02 | -6.22634579e-03 2.17384581e-02 2.27487753e-02 9 -6.69881456e-01 6.74369635e-01 2.83462438e-01 | -6.69881456e-01 6.74369635e-01 2.83462438e-01 10 1.35372128e-01 3.09715430e-02 2.81868900e-01 | 1.35372128e-01 3.09715430e-02 2.81868900e-01 11 -2.80814205e-01 -1.42550083e-01 -8.01906019e-02 | -2.80814205e-01 -1.42550083e-01 -8.01906019e-02 12 7.37327117e-02 1.67953580e-01 1.21238262e-01 | 7.37327117e-02 1.67953580e-01 1.21238262e-01 13 -1.62439025e-01 -6.07358185e-03 -4.05644212e-02 | -1.62439025e-01 -6.07358185e-03 -4.05644212e-02 14 4.80914137e-01 -7.41642892e-01 -3.02594857e-01 | 4.80914137e-01 -7.41642892e-01 -3.02594857e-01 15 -8.00395214e-01 3.16472405e-01 3.41782658e-01 | -8.00395214e-01 3.16472405e-01 3.41782658e-01 16 1.84795018e-02 -3.06254038e-03 1.33036893e-02 | 1.84795018e-02 -3.06254038e-03 1.33036893e-02 17 4.82207211e-01 -3.43829293e-02 -8.11347508e-01 | 4.82207211e-01 -3.43829293e-02 -8.11347508e-01 18 -4.14650807e-01 7.06908657e-03 8.91217625e-01 | -4.14650807e-01 7.06908657e-03 8.91217625e-01 19 2.24225043e-02 -1.02125727e-01 1.26170827e-01 | 2.24225043e-02 -1.02125727e-01 1.26170827e-01 20 2.16615136e-01 -1.03761212e-01 -7.35195302e-02 | 2.16615136e-01 -1.03761212e-01 -7.35195302e-02 21 5.82328595e-02 -2.60692961e-01 2.21034848e-01 | 5.82328595e-02 -2.60692961e-01 2.21034848e-01 22 6.67326452e-02 2.17094899e-02 1.96053573e-02 | 6.67326452e-02 2.17094899e-02 1.96053573e-02 23 5.00575197e-01 -9.86118524e-01 5.41701992e-01 | 5.00575197e-01 -9.86118524e-01 5.41701992e-01 24 -2.52715668e-01 -1.41212617e-01 5.05378455e-01 | -2.52715668e-01 -1.41212617e-01 5.05378455e-01 25 -4.48208168e-02 -5.72294723e-02 -1.76271787e-03 | -4.48208168e-02 -5.72294723e-02 -1.76271787e-03 26 1.91927717e+00 6.50246756e-01 7.36708012e-01 | 1.91927717e+00 6.50246756e-01 7.36708012e-01 27 -1.93280316e+00 -6.68378374e-01 -7.26583456e-01 | -1.93280316e+00 -6.68378374e-01 -7.26583456e-01 28 6.91714157e-01 2.55695834e-01 6.22577152e-01 | 6.91714157e-01 2.55695834e-01 6.22577152e-01 29 -7.84933806e-01 -2.48775487e-01 -6.06548771e-01 | -7.84933806e-01 -2.48775487e-01 -6.06548771e-01 30 -4.13504691e-02 -1.33629055e-02 -5.76448502e-02 | -4.13504691e-02 -1.33629055e-02 -5.76448502e-02 31 -7.38458786e-03 -9.27283858e-02 -1.76518807e-02 | -7.38458786e-03 -9.27283858e-02 -1.76518807e-02 32 9.10986722e-02 8.88883312e-02 6.80144934e-02 | 9.10986722e-02 8.88883312e-02 6.80144934e-02 33 -9.82268032e-02 5.90526928e-02 5.16419280e-02 | -9.82268032e-02 5.90526928e-02 5.16419280e-02 34 -1.79281153e-01 -8.78572216e-02 1.24330028e-01 | -1.79281153e-01 -8.78572216e-02 1.24330028e-01 35 5.73736487e-01 -5.91026958e-01 5.44083898e-01 | 5.73736487e-01 -5.91026958e-01 5.44083898e-01 36 -4.04067947e-02 1.32737301e-01 -6.20432330e-02 | -4.04067947e-02 1.32737301e-01 -6.20432330e-02 37 1.02151606e-03 4.63040803e-02 -7.64653857e-02 | 1.02151606e-03 4.63040803e-02 -7.64653857e-02 38 2.29308237e-01 -4.91798251e-02 -2.39578503e-01 | 2.29308237e-01 -4.91798251e-02 -2.39578503e-01 39 3.63210917e-01 2.35037707e-01 -1.16881710e+00 | 3.63210917e-01 2.35037707e-01 -1.16881710e+00 40 -6.50767250e-02 1.13357631e-01 -9.56045984e-02 | -6.50767250e-02 1.13357631e-01 -9.56045984e-02 41 8.71682348e-01 -1.18104618e+00 7.70960077e-01 | 8.71682348e-01 -1.18104618e+00 7.70960077e-01 42 9.76976983e-02 -3.19854097e-02 4.37078994e-02 | 9.76976983e-02 -3.19854097e-02 4.37078994e-02 43 -1.07757336e-01 -7.40374683e-02 -1.20598740e-01 | -1.07757336e-01 -7.40374683e-02 -1.20598740e-01 44 -8.42519872e-01 1.23892580e+00 -6.83227547e-01 | -8.42519872e-01 1.23892580e+00 -6.83227547e-01 45 -4.29047226e-02 -3.24391702e-02 -1.05279571e-01 | -4.29047226e-02 -3.24391702e-02 -1.05279571e-01 46 -5.60227538e-01 6.46665796e-01 -6.50371881e-01 | -5.60227538e-01 6.46665796e-01 -6.50371881e-01 47 -4.06821214e-03 7.78076234e-03 -1.05295255e-01 | -4.06821214e-03 7.78076234e-03 -1.05295255e-01 48 4.82469696e-01 9.19800500e-01 1.16192872e+00 | 4.82469696e-01 9.19800500e-01 1.16192872e+00 49 -4.48416117e-01 -8.91090295e-01 -1.11734633e+00 | -4.48416117e-01 -8.91090295e-01 -1.11734633e+00 50 -4.99847036e-01 9.54364247e-01 -4.78116509e-01 | -4.99847036e-01 9.54364247e-01 -4.78116509e-01 51 2.20618809e-02 -9.08383272e-02 -5.37309817e-02 | 2.20618809e-02 -9.08383272e-02 -5.37309817e-02 52 -3.36600968e-01 -2.31335659e-01 1.08362114e+00 | -3.36600968e-01 -2.31335659e-01 1.08362114e+00 53 7.01633962e-02 3.06071527e-02 -1.29232659e-01 | 7.01633962e-02 3.06071527e-02 -1.29232659e-01 54 1.27760794e-01 4.63284696e-02 7.91321239e-02 | 1.27760794e-01 4.63284696e-02 7.91321239e-02 55 -7.41642026e-02 -1.46710889e-01 -1.43814653e-01 | -7.41642026e-02 -1.46710889e-01 -1.43814653e-01 56 6.63500674e-01 -9.81382122e-02 -5.38668157e-01 | 6.63500674e-01 -9.81382122e-02 -5.38668157e-01 57 1.25739907e+00 5.39825125e-01 -1.89641137e+00 | 1.25739907e+00 5.39825125e-01 -1.89641137e+00 58 -1.23280438e+00 -5.12831356e-01 1.92785527e+00 | -1.23280438e+00 -5.12831356e-01 1.92785527e+00 59 -1.16971200e-01 -6.35540320e-02 -4.84203269e-02 | -1.16971200e-01 -6.35540320e-02 -4.84203269e-02 60 -1.26710850e-02 -1.85302260e-02 4.10147202e-02 | -1.26710850e-02 -1.85302260e-02 4.10147202e-02 61 -1.24018234e-02 2.91988708e-03 -1.27179355e-02 | -1.24018234e-02 2.91988708e-03 -1.27179355e-02 62 -8.61378252e-02 -1.01945055e-03 2.80740788e-02 | -8.61378252e-02 -1.01945055e-03 2.80740788e-02 63 1.55161988e-03 -1.15420663e-02 -9.99040249e-03 | 1.55161988e-03 -1.15420663e-02 -9.99040249e-03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user05 (Configuration in file "config-user05.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [4, 49, 60, 56, 0, 55, 36, 13, 53, 50, 57, 27, 16, 7, 34, 39, 12, 62, 22, 54, 25, 32, 18, 48, 59, 20, 63, 11, 30, 47, 28, 33, 21, 31, 14, 46, 6, 52, 45, 15, 58, 44, 61, 51, 41, 38, 35, 29, 23, 1, 9, 43, 37, 8, 19, 5, 3, 10, 40, 24, 2, 42, 17, 26] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.019980266227837 V(r_1,...,r_N) = -7.019980266227834 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.77127178e-01 1.33064683e+00 3.40028204e-01 | 8.77127178e-01 1.33064683e+00 3.40028204e-01 1 -7.79596097e-01 -1.26455498e+00 -3.16013170e-01 | -7.79596097e-01 -1.26455498e+00 -3.16013170e-01 2 -6.59110636e-02 -1.76945528e-02 8.32996137e-02 | -6.59110636e-02 -1.76945528e-02 8.32996137e-02 3 -6.10215982e-01 3.87433113e-01 8.09008181e-02 | -6.10215982e-01 3.87433113e-01 8.09008181e-02 4 1.13873723e-02 6.79905145e-02 3.89028525e-02 | 1.13873723e-02 6.79905145e-02 3.89028525e-02 5 -1.43101030e-01 1.77167076e-01 2.24063534e-01 | -1.43101030e-01 1.77167076e-01 2.24063534e-01 6 3.73591378e-01 2.14117576e-01 2.67333128e-01 | 3.73591378e-01 2.14117576e-01 2.67333128e-01 7 -2.45271246e-01 -1.43293383e-01 -3.28848491e-01 | -2.45271246e-01 -1.43293383e-01 -3.28848491e-01 8 2.83056886e-02 2.30459526e-02 5.71082887e-02 | 2.83056886e-02 2.30459526e-02 5.71082887e-02 9 1.00411454e+00 -4.53865149e-01 2.87259676e-01 | 1.00411454e+00 -4.53865149e-01 2.87259676e-01 10 8.71161138e-04 2.09098232e-02 3.91752493e-02 | 8.71161138e-04 2.09098232e-02 3.91752493e-02 11 -1.08018298e+00 6.16239989e-01 3.60916965e-01 | -1.08018298e+00 6.16239989e-01 3.60916965e-01 12 -8.89317621e-01 6.94295708e-01 -1.39040457e-01 | -8.89317621e-01 6.94295708e-01 -1.39040457e-01 13 -1.96752306e-01 -1.98456229e-01 -1.76401958e-01 | -1.96752306e-01 -1.98456229e-01 -1.76401958e-01 14 -6.54228988e-02 9.38795733e-02 6.99067220e-02 | -6.54228988e-02 9.38795733e-02 6.99067220e-02 15 -2.92995555e-02 -3.01237123e-02 4.84031317e-01 | -2.92995555e-02 -3.01237123e-02 4.84031317e-01 16 1.26242216e-02 -2.85370878e-03 1.50300522e-02 | 1.26242216e-02 -2.85370878e-03 1.50300522e-02 17 4.35349692e-02 -1.37036093e-01 1.42939606e-02 | 4.35349692e-02 -1.37036093e-01 1.42939606e-02 18 4.68688039e-02 -4.86497769e-02 1.34674827e-01 | 4.68688039e-02 -4.86497769e-02 1.34674827e-01 19 -2.81372210e-02 -1.53178579e-01 4.36962604e-02 | -2.81372210e-02 -1.53178579e-01 4.36962604e-02 20 6.45660125e-01 -3.94754469e-01 3.56718489e-02 | 6.45660125e-01 -3.94754469e-01 3.56718489e-02 21 1.61826247e-01 4.47841673e-01 -6.92336934e-01 | 1.61826247e-01 4.47841673e-01 -6.92336934e-01 22 4.00606431e-02 -2.53649095e-05 6.69509143e-03 | 4.00606431e-02 -2.53649095e-05 6.69509143e-03 23 8.85544940e-02 -2.25163964e-01 1.88582353e-01 | 8.85544940e-02 -2.25163964e-01 1.88582353e-01 24 2.21754929e-01 3.43562302e-01 3.42042110e-01 | 2.21754929e-01 3.43562302e-01 3.42042110e-01 25 -1.60745506e-01 -2.34267985e-01 -3.26389127e-01 | -1.60745506e-01 -2.34267985e-01 -3.26389127e-01 26 1.83987217e-01 1.27183213e-01 1.09013616e-01 | 1.83987217e-01 1.27183213e-01 1.09013616e-01 27 -2.84543973e-01 -2.44256349e-01 -2.04629699e-02 | -2.84543973e-01 -2.44256349e-01 -2.04629699e-02 28 1.01182214e+00 -5.83184669e-01 -3.83938208e-01 | 1.01182214e+00 -5.83184669e-01 -3.83938208e-01 29 -4.77560669e-02 -4.57133041e-03 2.94362828e-02 | -4.77560669e-02 -4.57133041e-03 2.94362828e-02 30 -1.50654803e-01 -4.20507906e-01 5.85514422e-01 | -1.50654803e-01 -4.20507906e-01 5.85514422e-01 31 8.64704875e-02 -1.51121009e-01 1.30782231e-01 | 8.64704875e-02 -1.51121009e-01 1.30782231e-01 32 2.62306815e-02 2.42955348e-02 2.66097310e-04 | 2.62306815e-02 2.42955348e-02 2.66097310e-04 33 1.13795790e-01 6.49426096e-02 -2.67259005e-01 | 1.13795790e-01 6.49426096e-02 -2.67259005e-01 34 2.27654515e-01 -1.97652887e-01 5.53667904e-02 | 2.27654515e-01 -1.97652887e-01 5.53667904e-02 35 7.96708288e-02 4.94875153e-03 2.68001796e-01 | 7.96708288e-02 4.94875153e-03 2.68001796e-01 36 5.37165811e-02 1.13299385e-01 -2.64420291e-02 | 5.37165811e-02 1.13299385e-01 -2.64420291e-02 37 1.80303165e-01 4.47863696e-01 -2.43274939e-01 | 1.80303165e-01 4.47863696e-01 -2.43274939e-01 38 1.12363061e-01 -9.69677536e-03 3.39101348e-02 | 1.12363061e-01 -9.69677536e-03 3.39101348e-02 39 -8.39151308e-03 -1.02879080e-03 -1.14440742e-01 | -8.39151308e-03 -1.02879080e-03 -1.14440742e-01 40 -1.35149746e-01 1.67043503e-01 3.93150496e-02 | -1.35149746e-01 1.67043503e-01 3.93150496e-02 41 1.68553803e-01 -8.67998880e-02 8.40818039e-02 | 1.68553803e-01 -8.67998880e-02 8.40818039e-02 42 -1.47897125e-01 -5.83585531e-02 -4.95500792e-01 | -1.47897125e-01 -5.83585531e-02 -4.95500792e-01 43 -3.89573167e-01 6.12471318e-02 3.50835581e-01 | -3.89573167e-01 6.12471318e-02 3.50835581e-01 44 7.85986705e-01 1.47087363e+00 5.92861302e-01 | 7.85986705e-01 1.47087363e+00 5.92861302e-01 45 -1.02410696e+00 -1.29250198e+00 -8.35592692e-01 | -1.02410696e+00 -1.29250198e+00 -8.35592692e-01 46 -3.74360279e-01 -2.84254496e-01 -1.31643715e-01 | -3.74360279e-01 -2.84254496e-01 -1.31643715e-01 47 5.85737676e-03 -1.66496438e-02 -1.22130439e-01 | 5.85737676e-03 -1.66496438e-02 -1.22130439e-01 48 9.53017734e-02 -3.61175936e-02 -3.08986854e-02 | 9.53017734e-02 -3.61175936e-02 -3.08986854e-02 49 3.99829685e-01 7.97369326e-01 -1.36972489e+00 | 3.99829685e-01 7.97369326e-01 -1.36972489e+00 50 -4.50796714e-01 -6.68316839e-01 1.21864659e+00 | -4.50796714e-01 -6.68316839e-01 1.21864659e+00 51 9.76420616e-02 -8.60101405e-02 3.13982367e-02 | 9.76420616e-02 -8.60101405e-02 3.13982367e-02 52 8.21457274e-02 -1.18718604e-01 -9.96746525e-02 | 8.21457274e-02 -1.18718604e-01 -9.96746525e-02 53 3.20590052e-03 1.15182924e-02 -9.08019939e-02 | 3.20590052e-03 1.15182924e-02 -9.08019939e-02 54 4.31033157e-01 1.48012823e-01 3.36804937e-01 | 4.31033157e-01 1.48012823e-01 3.36804937e-01 55 -3.83279335e-01 -1.82438529e-01 -3.74232551e-01 | -3.83279335e-01 -1.82438529e-01 -3.74232551e-01 56 -2.37755798e-02 -9.69608932e-02 1.01908564e-01 | -2.37755798e-02 -9.69608932e-02 1.01908564e-01 57 7.96131673e-02 2.48878537e-01 2.34730539e-03 | 7.96131673e-02 2.48878537e-01 2.34730539e-03 58 -1.06919878e-01 -9.56473538e-04 8.72649100e-02 | -1.06919878e-01 -9.56473538e-04 8.72649100e-02 59 -1.58657556e-01 -1.06199360e-01 -4.32374584e-02 | -1.58657556e-01 -1.06199360e-01 -4.32374584e-02 60 2.77679481e-01 -1.42124228e-02 -2.73498934e-01 | 2.77679481e-01 -1.42124228e-02 -2.73498934e-01 61 -4.91415414e-02 -4.41280567e-02 -6.86431366e-02 | -4.91415414e-02 -4.41280567e-02 -6.86431366e-02 62 7.67270754e-01 1.96201778e-01 4.73711297e-01 | 7.67270754e-01 1.96201778e-01 4.73711297e-01 63 -7.97458063e-01 -2.92247212e-01 -6.74651847e-01 | -7.97458063e-01 -2.92247212e-01 -6.74651847e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user06 (Configuration in file "config-user06.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [16, 12, 29, 15, 62, 17, 35, 50, 34, 26, 13, 19, 1, 10, 55, 3, 0, 5, 32, 11, 60, 37, 40, 30, 27, 45, 9, 24, 31, 2, 23, 28, 18, 54, 8, 6, 52, 21, 46, 56, 22, 47, 44, 53, 42, 25, 38, 41, 61, 51, 7, 49, 36, 43, 33, 14, 39, 63, 59, 58, 20, 48, 4, 57] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -8.938330369524762 V(r_1,...,r_N) = -8.938330369524758 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.76404125e-01 7.08322684e-02 1.03498509e-01 | 5.76404125e-01 7.08322684e-02 1.03498509e-01 1 -5.29938772e-01 -8.61129864e-04 -7.12067014e-02 | -5.29938772e-01 -8.61129864e-04 -7.12067014e-02 2 1.17653147e-01 8.46888528e-02 8.78803305e-02 | 1.17653147e-01 8.46888528e-02 8.78803305e-02 3 1.01799320e+00 7.40674770e-01 2.35045256e-01 | 1.01799320e+00 7.40674770e-01 2.35045256e-01 4 -1.41266283e-02 3.12675404e-02 4.70451738e-02 | -1.41266283e-02 3.12675404e-02 4.70451738e-02 5 9.00657013e-02 -3.58952356e-01 3.26638725e-02 | 9.00657013e-02 -3.58952356e-01 3.26638725e-02 6 7.46778286e-02 9.58648052e-02 -1.95392218e-02 | 7.46778286e-02 9.58648052e-02 -1.95392218e-02 7 8.99306095e-01 1.03127888e+00 -4.03427149e-01 | 8.99306095e-01 1.03127888e+00 -4.03427149e-01 8 1.36384374e-01 1.01722662e-01 2.03121557e-01 | 1.36384374e-01 1.01722662e-01 2.03121557e-01 9 1.74323289e+00 -1.89714709e-01 7.72934872e-01 | 1.74323289e+00 -1.89714709e-01 7.72934872e-01 10 1.56268202e-01 3.01524445e-01 4.53524337e-01 | 1.56268202e-01 3.01524445e-01 4.53524337e-01 11 -1.83489781e-01 -3.14777527e-01 -4.18551702e-01 | -1.83489781e-01 -3.14777527e-01 -4.18551702e-01 12 -1.68204880e+00 2.87537116e-01 -7.10328845e-01 | -1.68204880e+00 2.87537116e-01 -7.10328845e-01 13 -2.80503972e-01 -3.58672457e-02 -1.83893068e-01 | -2.80503972e-01 -3.58672457e-02 -1.83893068e-01 14 -6.39723551e-01 4.82647385e-01 -7.98082968e-01 | -6.39723551e-01 4.82647385e-01 -7.98082968e-01 15 1.27547871e+00 9.92428311e-01 -8.88395441e-01 | 1.27547871e+00 9.92428311e-01 -8.88395441e-01 16 4.25865826e-02 -1.97980496e-02 8.35797167e-02 | 4.25865826e-02 -1.97980496e-02 8.35797167e-02 17 8.47988124e-01 8.15469189e-01 -6.30703269e-01 | 8.47988124e-01 8.15469189e-01 -6.30703269e-01 18 -8.41589838e-01 -8.82229648e-01 7.10195371e-01 | -8.41589838e-01 -8.82229648e-01 7.10195371e-01 19 3.91172520e-03 -6.54902972e-02 4.41397499e-02 | 3.91172520e-03 -6.54902972e-02 4.41397499e-02 20 -9.06056502e-01 -8.13926394e-01 6.24135403e-01 | -9.06056502e-01 -8.13926394e-01 6.24135403e-01 21 -5.75640198e-01 4.53287682e-01 1.89934108e-01 | -5.75640198e-01 4.53287682e-01 1.89934108e-01 22 5.18635024e-01 2.74571921e-01 7.26059865e-01 | 5.18635024e-01 2.74571921e-01 7.26059865e-01 23 -4.15674631e-01 -3.55635018e-01 -6.85206729e-01 | -4.15674631e-01 -3.55635018e-01 -6.85206729e-01 24 -4.96571327e-01 -1.29942647e+00 5.96961007e-01 | -4.96571327e-01 -1.29942647e+00 5.96961007e-01 25 3.62580199e-02 -4.70238960e-01 6.45214898e-01 | 3.62580199e-02 -4.70238960e-01 6.45214898e-01 26 2.55238051e-01 3.37084695e-01 3.85327904e-01 | 2.55238051e-01 3.37084695e-01 3.85327904e-01 27 -2.65208432e-01 -3.51921683e-01 -3.66235680e-01 | -2.65208432e-01 -3.51921683e-01 -3.66235680e-01 28 -1.40843509e+00 -4.33534974e-01 4.19625570e-01 | -1.40843509e+00 -4.33534974e-01 4.19625570e-01 29 -1.39929290e-01 -7.33073679e-02 -5.97993371e-02 | -1.39929290e-01 -7.33073679e-02 -5.97993371e-02 30 1.56743288e-01 3.17044479e-02 4.19989784e-02 | 1.56743288e-01 3.17044479e-02 4.19989784e-02 31 -2.76779611e-02 -1.24391976e-01 -7.97996459e-02 | -2.76779611e-02 -1.24391976e-01 -7.97996459e-02 32 2.02667111e-01 5.73945372e-01 1.60504367e-01 | 2.02667111e-01 5.73945372e-01 1.60504367e-01 33 -7.34828595e-02 -5.50193004e-01 -1.67835072e-01 | -7.34828595e-02 -5.50193004e-01 -1.67835072e-01 34 7.36162611e-01 4.14214346e-01 1.26738899e+00 | 7.36162611e-01 4.14214346e-01 1.26738899e+00 35 -6.42545575e-01 -4.82787761e-01 -1.32924722e+00 | -6.42545575e-01 -4.82787761e-01 -1.32924722e+00 36 -2.27189800e-03 5.47272345e-02 -3.26932751e-02 | -2.27189800e-03 5.47272345e-02 -3.26932751e-02 37 3.35383634e-01 3.57910242e-01 -6.58286168e-02 | 3.35383634e-01 3.57910242e-01 -6.58286168e-02 38 2.61731746e-01 1.36006519e-01 1.16825639e-01 | 2.61731746e-01 1.36006519e-01 1.16825639e-01 39 -2.32542218e-01 -1.41033854e-01 -1.41976261e-01 | -2.32542218e-01 -1.41033854e-01 -1.41976261e-01 40 -2.03696291e-01 4.81126492e-01 3.73678976e-02 | -2.03696291e-01 4.81126492e-01 3.73678976e-02 41 2.26671364e-01 -9.84218222e-02 2.43166949e-01 | 2.26671364e-01 -9.84218222e-02 2.43166949e-01 42 3.34649220e-02 -1.95770359e-02 -9.43845915e-02 | 3.34649220e-02 -1.95770359e-02 -9.43845915e-02 43 -7.13521512e-02 6.90705908e-03 1.36989676e-02 | -7.13521512e-02 6.90705908e-03 1.36989676e-02 44 -2.14080734e-01 1.49468166e-01 -2.51830151e-01 | -2.14080734e-01 1.49468166e-01 -2.51830151e-01 45 -3.52620228e-02 -2.11496305e-02 -1.65230523e-02 | -3.52620228e-02 -2.11496305e-02 -1.65230523e-02 46 6.67598847e-01 9.18227849e-01 4.16758784e-01 | 6.67598847e-01 9.18227849e-01 4.16758784e-01 47 -1.05941435e+00 -1.23574194e+00 -4.64294191e-01 | -1.05941435e+00 -1.23574194e+00 -4.64294191e-01 48 3.24961249e-01 3.42357396e-02 -2.75640317e-02 | 3.24961249e-01 3.42357396e-02 -2.75640317e-02 49 2.78882499e-01 1.23128768e-02 -2.62840664e-01 | 2.78882499e-01 1.23128768e-02 -2.62840664e-01 50 2.13320997e-01 -7.84549823e-01 -3.36734312e-02 | 2.13320997e-01 -7.84549823e-01 -3.36734312e-02 51 -1.13846558e-02 -5.99491575e-02 -2.05780247e-02 | -1.13846558e-02 -5.99491575e-02 -2.05780247e-02 52 -1.73440841e-01 3.43654398e-02 -1.33850851e-01 | -1.73440841e-01 3.43654398e-02 -1.33850851e-01 53 2.80760282e-01 4.42737383e-01 -3.50713473e-01 | 2.80760282e-01 4.42737383e-01 -3.50713473e-01 54 3.74573581e-01 3.07239230e-01 3.27560539e-01 | 3.74573581e-01 3.07239230e-01 3.27560539e-01 55 -3.60896827e-01 -3.14321520e-01 -3.41649330e-01 | -3.60896827e-01 -3.14321520e-01 -3.41649330e-01 56 3.38648492e-02 6.81511391e-02 -2.96453688e-02 | 3.38648492e-02 6.81511391e-02 -2.96453688e-02 57 1.12358980e-01 -1.50726370e-01 1.12004566e-01 | 1.12358980e-01 -1.50726370e-01 1.12004566e-01 58 3.44181929e-01 1.08793647e-01 2.75978551e-01 | 3.44181929e-01 1.08793647e-01 2.75978551e-01 59 -4.11940048e-01 -1.62850149e-01 -2.65965158e-01 | -4.11940048e-01 -1.62850149e-01 -2.65965158e-01 60 -1.82166456e-01 1.11797628e-01 -1.43604301e-01 | -1.82166456e-01 1.11797628e-01 -1.43604301e-01 61 -3.29890035e-02 6.96368856e-03 -3.34825512e-02 | -3.29890035e-02 6.96368856e-03 -3.34825512e-02 62 -1.75552723e-01 -4.52017290e-01 2.15645635e-01 | -1.75552723e-01 -4.52017290e-01 2.15645635e-01 63 -8.57762726e-02 -8.83218589e-02 -6.64379981e-02 | -8.57762726e-02 -8.83218589e-02 -6.64379981e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user07 (Configuration in file "config-user07.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 31, 20, 10, 53, 39, 40, 50, 42, 43, 3, 44, 17, 45, 48, 21, 46, 12, 32, 51, 2, 15, 35, 30, 29, 52, 55, 54, 47, 24, 23, 1, 18, 0, 57, 22, 37, 36, 41, 5, 6, 38, 8, 9, 11, 13, 16, 28, 14, 56, 7, 19, 25, 4, 27, 26, 49, 34, 63, 61, 62, 59, 60, 58] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -8.802298404890982 V(r_1,...,r_N) = -8.802298404890983 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.12486766e-02 2.46359304e-02 3.24903401e-02 | 3.12486766e-02 2.46359304e-02 3.24903401e-02 1 3.81901199e-01 -5.09528801e-01 1.05909471e+00 | 3.81901199e-01 -5.09528801e-01 1.05909471e+00 2 6.45157954e-02 -1.49337376e-04 1.05202800e-01 | 6.45157954e-02 -1.49337376e-04 1.05202800e-01 3 1.18313111e-01 -2.15329173e-01 2.90424894e-01 | 1.18313111e-01 -2.15329173e-01 2.90424894e-01 4 5.79304898e-01 9.68715974e-01 -6.70490868e-01 | 5.79304898e-01 9.68715974e-01 -6.70490868e-01 5 -9.41576088e-01 -3.81929382e-01 -4.24419333e-01 | -9.41576088e-01 -3.81929382e-01 -4.24419333e-01 6 4.09092865e-02 4.83084667e-02 -2.30858754e-02 | 4.09092865e-02 4.83084667e-02 -2.30858754e-02 7 5.76154763e-01 6.88575743e-01 -4.69014845e-01 | 5.76154763e-01 6.88575743e-01 -4.69014845e-01 8 4.71401104e-02 4.38707633e-02 4.77122120e-02 | 4.71401104e-02 4.38707633e-02 4.77122120e-02 9 1.02323915e-01 4.52895172e-02 9.80484189e-02 | 1.02323915e-01 4.52895172e-02 9.80484189e-02 10 4.85783079e-01 1.58581919e-01 6.38820139e-01 | 4.85783079e-01 1.58581919e-01 6.38820139e-01 11 -6.57905647e-01 -3.62758181e-01 -4.60111862e-01 | -6.57905647e-01 -3.62758181e-01 -4.60111862e-01 12 3.11855248e-01 2.95577299e-01 1.17288439e-03 | 3.11855248e-01 2.95577299e-01 1.17288439e-03 13 -4.16054766e-01 -5.52930997e-02 -1.90759684e-01 | -4.16054766e-01 -5.52930997e-02 -1.90759684e-01 14 9.56514385e-02 4.56400890e-01 -1.25568022e-01 | 9.56514385e-02 4.56400890e-01 -1.25568022e-01 15 1.73674873e-02 -3.23149185e-01 -1.92355177e-01 | 1.73674873e-02 -3.23149185e-01 -1.92355177e-01 16 6.69631438e-01 7.73420165e-01 4.59596751e-01 | 6.69631438e-01 7.73420165e-01 4.59596751e-01 17 -6.59883476e-01 -7.27804907e-01 -3.69247090e-01 | -6.59883476e-01 -7.27804907e-01 -3.69247090e-01 18 1.15176923e-01 2.01768508e-01 2.54977312e-01 | 1.15176923e-01 2.01768508e-01 2.54977312e-01 19 -1.47306163e-01 -2.58976578e-01 -2.06487116e-01 | -1.47306163e-01 -2.58976578e-01 -2.06487116e-01 20 -5.42792548e-01 -6.37342486e-01 5.39134677e-01 | -5.42792548e-01 -6.37342486e-01 5.39134677e-01 21 -8.81243143e-01 1.35646119e+00 1.45022847e+00 | -8.81243143e-01 1.35646119e+00 1.45022847e+00 22 1.16550233e-01 4.17109693e-02 1.25095419e-02 | 1.16550233e-01 4.17109693e-02 1.25095419e-02 23 -6.09206917e-02 -1.11636631e-01 -6.62194597e-02 | -6.09206917e-02 -1.11636631e-01 -6.62194597e-02 24 9.81785619e-03 -3.79734486e-03 3.94075898e-02 | 9.81785619e-03 -3.79734486e-03 3.94075898e-02 25 2.95856483e-01 -5.77006882e-01 4.76945872e-01 | 2.95856483e-01 -5.77006882e-01 4.76945872e-01 26 2.12285127e-01 1.02263540e-01 2.60244347e-01 | 2.12285127e-01 1.02263540e-01 2.60244347e-01 27 -2.33309372e-01 -1.23137180e-01 -2.37942037e-01 | -2.33309372e-01 -1.23137180e-01 -2.37942037e-01 28 -4.68716049e-01 3.82669051e-01 -3.49661925e-01 | -4.68716049e-01 3.82669051e-01 -3.49661925e-01 29 -5.57641265e-02 2.30646142e-02 1.87435590e-03 | -5.57641265e-02 2.30646142e-02 1.87435590e-03 30 1.97194458e-01 2.51284083e-02 8.30324034e-02 | 1.97194458e-01 2.51284083e-02 8.30324034e-02 31 -1.24467748e-01 -1.32593090e-01 -6.88432143e-02 | -1.24467748e-01 -1.32593090e-01 -6.88432143e-02 32 1.04552440e-01 1.14667978e-01 1.02647650e-01 | 1.04552440e-01 1.14667978e-01 1.02647650e-01 33 -1.51279014e-01 7.89637694e-01 1.29333038e+00 | -1.51279014e-01 7.89637694e-01 1.29333038e+00 34 -7.16419237e-01 -1.55381124e-01 2.91314694e-01 | -7.16419237e-01 -1.55381124e-01 2.91314694e-01 35 1.74518254e-01 2.09120141e-01 -2.63454281e-02 | 1.74518254e-01 2.09120141e-01 -2.63454281e-02 36 -9.74001269e-03 5.08531536e-02 -2.92174513e-02 | -9.74001269e-03 5.08531536e-02 -2.92174513e-02 37 9.76219852e-02 1.06550321e-01 -1.32053443e-01 | 9.76219852e-02 1.06550321e-01 -1.32053443e-01 38 8.28134731e-01 -7.41027843e-01 -1.69315058e+00 | 8.28134731e-01 -7.41027843e-01 -1.69315058e+00 39 5.29464286e-02 7.31690281e-02 -1.10359007e-01 | 5.29464286e-02 7.31690281e-02 -1.10359007e-01 40 -5.80479278e-03 3.89559297e-02 7.69398189e-03 | -5.80479278e-03 3.89559297e-02 7.69398189e-03 41 -1.07342320e-02 2.20638291e-01 3.70736370e-01 | -1.07342320e-02 2.20638291e-01 3.70736370e-01 42 -1.74867473e-01 2.52290214e-01 -1.78074298e-01 | -1.74867473e-01 2.52290214e-01 -1.78074298e-01 43 -1.29259573e-01 6.91109188e-02 5.91819407e-02 | -1.29259573e-01 6.91109188e-02 5.91819407e-02 44 2.53372169e-02 4.58939756e-02 5.68055163e-02 | 2.53372169e-02 4.58939756e-02 5.68055163e-02 45 -3.16459674e-02 -3.67684733e-02 -6.52318398e-02 | -3.16459674e-02 -3.67684733e-02 -6.52318398e-02 46 1.40030362e-01 1.19146913e-01 -1.49620098e-01 | 1.40030362e-01 1.19146913e-01 -1.49620098e-01 47 3.97435276e-01 -1.94589712e-01 -6.76373919e-01 | 3.97435276e-01 -1.94589712e-01 -6.76373919e-01 48 3.64670504e-02 -3.59996122e-03 -4.17477021e-03 | 3.64670504e-02 -3.59996122e-03 -4.17477021e-03 49 -3.61936510e-01 1.73174835e+00 7.00755337e-01 | -3.61936510e-01 1.73174835e+00 7.00755337e-01 50 9.31785064e-01 -1.46625795e+00 -1.47111829e+00 | 9.31785064e-01 -1.46625795e+00 -1.47111829e+00 51 1.15635705e+00 -1.14894970e+00 1.56604855e+00 | 1.15635705e+00 -1.14894970e+00 1.56604855e+00 52 1.19360934e-01 1.31514033e-01 2.30047097e-02 | 1.19360934e-01 1.31514033e-01 2.30047097e-02 53 -3.17774499e-02 -1.06234145e-01 -2.03996633e-01 | -3.17774499e-02 -1.06234145e-01 -2.03996633e-01 54 5.25535880e-01 -1.67435173e+00 -6.04961749e-01 | 5.25535880e-01 -1.67435173e+00 -6.04961749e-01 55 -2.60783844e-02 -1.54020990e-01 -1.09967389e-01 | -2.60783844e-02 -1.54020990e-01 -1.09967389e-01 56 -1.78686032e-01 2.00227209e-02 3.71548744e-01 | -1.78686032e-01 2.00227209e-02 3.71548744e-01 57 -1.00556775e-01 -1.78932951e-01 -1.65399432e-01 | -1.00556775e-01 -1.78932951e-01 -1.65399432e-01 58 3.25784219e-01 3.70151169e-01 4.14583953e-01 | 3.25784219e-01 3.70151169e-01 4.14583953e-01 59 -3.48980974e-01 -4.06021703e-01 -4.82366303e-01 | -3.48980974e-01 -4.06021703e-01 -4.82366303e-01 60 -5.22711444e-01 -3.96558889e-02 5.41305373e-01 | -5.22711444e-01 -3.96558889e-02 5.41305373e-01 61 -1.05223593e-01 -1.96693929e-01 -1.53288168e-01 | -1.05223593e-01 -1.96693929e-01 -1.53288168e-01 62 -1.16140046e+00 1.05112500e+00 -1.35891969e+00 | -1.16140046e+00 1.05112500e+00 -1.35891969e+00 63 -1.27806667e-01 -1.08120413e-01 -1.81049916e-01 | -1.27806667e-01 -1.08120413e-01 -1.81049916e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user08 (Configuration in file "config-user08.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [41, 54, 14, 33, 15, 51, 52, 44, 59, 55, 32, 42, 38, 17, 2, 4, 21, 13, 45, 60, 40, 16, 37, 61, 26, 50, 24, 43, 34, 47, 31, 30, 10, 3, 28, 49, 56, 22, 12, 48, 20, 0, 11, 27, 7, 18, 57, 29, 39, 35, 25, 5, 6, 58, 1, 9, 36, 46, 53, 8, 19, 23, 63, 62] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -10.673457142084354 V(r_1,...,r_N) = -10.673457142084349 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.00790208e-02 3.13716219e-02 2.47063890e-02 | 3.00790208e-02 3.13716219e-02 2.47063890e-02 1 1.60415309e+00 1.03271634e+00 -7.76610326e-01 | 1.60415309e+00 1.03271634e+00 -7.76610326e-01 2 -1.57124186e+00 -9.42843899e-01 9.11245683e-01 | -1.57124186e+00 -9.42843899e-01 9.11245683e-01 3 -5.61343579e-03 -1.83797434e-01 2.99369826e-02 | -5.61343579e-03 -1.83797434e-01 2.99369826e-02 4 1.51825703e+00 5.86378699e-01 3.93424357e-01 | 1.51825703e+00 5.86378699e-01 3.93424357e-01 5 -1.47568814e+00 -5.06461308e-01 -3.84704605e-01 | -1.47568814e+00 -5.06461308e-01 -3.84704605e-01 6 3.76678783e-01 7.14522992e-01 2.82292243e-01 | 3.76678783e-01 7.14522992e-01 2.82292243e-01 7 1.47772108e+00 8.99361438e-01 -4.52791996e-01 | 1.47772108e+00 8.99361438e-01 -4.52791996e-01 8 3.49881404e-03 1.33185005e-02 1.13965373e-02 | 3.49881404e-03 1.33185005e-02 1.13965373e-02 9 6.19283223e-01 6.10170335e-01 -7.92032113e-01 | 6.19283223e-01 6.10170335e-01 -7.92032113e-01 10 -3.25089806e-01 -6.17886360e-01 1.13301562e+00 | -3.25089806e-01 -6.17886360e-01 1.13301562e+00 11 -1.41298295e-01 -1.30079765e-01 -3.25338793e-02 | -1.41298295e-01 -1.30079765e-01 -3.25338793e-02 12 3.72160256e-01 4.87415248e-01 3.81383414e-01 | 3.72160256e-01 4.87415248e-01 3.81383414e-01 13 -5.83416814e-01 -3.11119737e-01 -6.49557620e-01 | -5.83416814e-01 -3.11119737e-01 -6.49557620e-01 14 -8.08073894e-02 3.79336556e-02 -7.03613072e-02 | -8.08073894e-02 3.79336556e-02 -7.03613072e-02 15 2.77651272e-01 3.59202367e-01 3.09729488e-02 | 2.77651272e-01 3.59202367e-01 3.09729488e-02 16 8.15573084e-01 1.02277089e+00 1.16683250e+00 | 8.15573084e-01 1.02277089e+00 1.16683250e+00 17 -7.48149073e-01 -8.59174493e-01 -8.81923985e-01 | -7.48149073e-01 -8.59174493e-01 -8.81923985e-01 18 5.84430575e-04 -4.93006954e-03 3.47657181e-02 | 5.84430575e-04 -4.93006954e-03 3.47657181e-02 19 -1.83462850e+01 1.34389615e+01 -4.66696555e+00 | -1.83462850e+01 1.34389615e+01 -4.66696555e+00 20 -1.70594541e+00 -1.64470002e+00 2.59128341e-01 | -1.70594541e+00 -1.64470002e+00 2.59128341e-01 21 4.44129111e-02 -7.60482943e-02 6.25196153e-02 | 4.44129111e-02 -7.60482943e-02 6.25196153e-02 22 4.59973838e-02 -1.56633190e-01 -7.95538291e-02 | 4.59973838e-02 -1.56633190e-01 -7.95538291e-02 23 -7.67578165e+00 4.20041200e+00 -3.50931165e+00 | -7.67578165e+00 4.20041200e+00 -3.50931165e+00 24 -5.91329737e-03 8.23384798e-05 3.23607966e-02 | -5.91329737e-03 8.23384798e-05 3.23607966e-02 25 5.82721618e-02 1.60447441e-01 -9.95866568e-02 | 5.82721618e-02 1.60447441e-01 -9.95866568e-02 26 1.47471077e+00 3.68818011e-01 1.09835486e+00 | 1.47471077e+00 3.68818011e-01 1.09835486e+00 27 -1.57777310e+00 -5.39153977e-01 -9.48119699e-01 | -1.57777310e+00 -5.39153977e-01 -9.48119699e-01 28 -3.06680934e-01 -5.61042919e-01 4.52810773e-01 | -3.06680934e-01 -5.61042919e-01 4.52810773e-01 29 -1.19564110e-01 -2.16976418e-02 -2.48250862e-02 | -1.19564110e-01 -2.16976418e-02 -2.48250862e-02 30 1.84219601e+01 -1.34575763e+01 4.69529426e+00 | 1.84219601e+01 -1.34575763e+01 4.69529426e+00 31 -4.69156599e-02 -5.94524869e-02 -3.85558684e-02 | -4.69156599e-02 -5.94524869e-02 -3.85558684e-02 32 1.45464059e+00 7.08753730e-01 1.20328699e+00 | 1.45464059e+00 7.08753730e-01 1.20328699e+00 33 -1.44080144e+00 -6.28899560e-01 -1.17244304e+00 | -1.44080144e+00 -6.28899560e-01 -1.17244304e+00 34 -7.99710864e-02 1.05348733e-01 -1.18014944e-01 | -7.99710864e-02 1.05348733e-01 -1.18014944e-01 35 1.38925192e-01 7.99117064e-03 -1.66601891e-02 | 1.38925192e-01 7.99117064e-03 -1.66601891e-02 36 6.59715807e-03 2.74529468e-01 2.26046541e-01 | 6.59715807e-03 2.74529468e-01 2.26046541e-01 37 6.22692298e-02 -1.77679547e-01 -3.15394533e-01 | 6.22692298e-02 -1.77679547e-01 -3.15394533e-01 38 5.60885742e-02 -2.72643679e-02 -7.76186374e-03 | 5.60885742e-02 -2.72643679e-02 -7.76186374e-03 39 8.26733806e-01 7.73142326e-01 -7.65653115e-01 | 8.26733806e-01 7.73142326e-01 -7.65653115e-01 40 -2.58836961e-02 7.65449679e-02 -1.04335421e-02 | -2.58836961e-02 7.65449679e-02 -1.04335421e-02 41 3.33685668e-02 2.66088062e-01 -3.67102444e-02 | 3.33685668e-02 2.66088062e-01 -3.67102444e-02 42 -1.43802790e-01 1.44069669e-01 -2.05399219e-01 | -1.43802790e-01 1.44069669e-01 -2.05399219e-01 43 -2.22761060e-01 3.42579318e-01 1.25460596e-01 | -2.22761060e-01 3.42579318e-01 1.25460596e-01 44 9.78745188e-02 2.61497254e-01 3.08358311e-01 | 9.78745188e-02 2.61497254e-01 3.08358311e-01 45 -1.08589061e-01 -2.49394863e-01 -3.19135525e-01 | -1.08589061e-01 -2.49394863e-01 -3.19135525e-01 46 1.38170775e-01 -1.34605916e-02 -7.23917058e-02 | 1.38170775e-01 -1.34605916e-02 -7.23917058e-02 47 -1.12267835e-01 -7.88313293e-02 -1.30570555e-01 | -1.12267835e-01 -7.88313293e-02 -1.30570555e-01 48 5.89928860e-02 2.66973331e-02 -1.19407297e-02 | 5.89928860e-02 2.66973331e-02 -1.19407297e-02 49 -7.00345586e-01 4.60750886e-02 3.87307303e-01 | -7.00345586e-01 4.60750886e-02 3.87307303e-01 50 7.63416894e+00 -4.36848668e+00 3.50333234e+00 | 7.63416894e+00 -4.36848668e+00 3.50333234e+00 51 1.70500968e+00 -6.63530046e-01 1.59003799e+00 | 1.70500968e+00 -6.63530046e-01 1.59003799e+00 52 -8.46558015e-01 -7.76293897e-01 6.96451402e-01 | -8.46558015e-01 -7.76293897e-01 6.96451402e-01 53 3.01129003e-01 6.08043092e-01 -4.01960956e-01 | 3.01129003e-01 6.08043092e-01 -4.01960956e-01 54 7.89148942e-01 -1.28560893e-02 -4.78707557e-01 | 7.89148942e-01 -1.28560893e-02 -4.78707557e-01 55 -1.94960807e-02 -5.65188069e-02 -5.42922426e-02 | -1.94960807e-02 -5.65188069e-02 -5.42922426e-02 56 -7.83567242e-02 -5.03465731e-02 -2.80284064e-02 | -7.83567242e-02 -5.03465731e-02 -2.80284064e-02 57 8.58897088e-01 -5.27409796e-01 5.59347421e-01 | 8.58897088e-01 -5.27409796e-01 5.59347421e-01 58 2.79853393e-02 -2.75552822e-01 2.88121398e-01 | 2.79853393e-02 -2.75552822e-01 2.88121398e-01 59 -3.18995967e-02 -3.19091184e-02 -1.50395308e-02 | -3.18995967e-02 -3.19091184e-02 -1.50395308e-02 60 -7.13836684e-01 4.28982744e-01 -1.02323150e+00 | -7.13836684e-01 4.28982744e-01 -1.02323150e+00 61 -3.46769382e-02 -2.61983357e-02 -6.03660904e-02 | -3.46769382e-02 -2.61983357e-02 -6.03660904e-02 62 -2.02951688e+00 2.35413902e-02 -1.20712344e+00 | -2.02951688e+00 2.35413902e-02 -1.20712344e+00 63 -2.60662225e-02 -2.05373576e-02 -2.94982408e-02 | -2.60662225e-02 -2.05373576e-02 -2.94982408e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user09 (Configuration in file "config-user09.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [46, 41, 37, 25, 45, 12, 42, 20, 51, 24, 21, 15, 5, 26, 30, 11, 61, 27, 40, 50, 7, 10, 43, 58, 9, 3, 13, 17, 54, 56, 14, 34, 55, 60, 31, 48, 59, 2, 63, 53, 18, 1, 6, 22, 62, 4, 0, 49, 35, 47, 19, 8, 57, 39, 28, 32, 29, 52, 23, 36, 33, 16, 44, 38] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.32395698165165 V(r_1,...,r_N) = -7.32395698165165 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.98508951e-01 9.72200080e-02 1.26315646e-01 | 2.98508951e-01 9.72200080e-02 1.26315646e-01 1 7.98236378e-03 7.69962341e-01 -4.56462134e-01 | 7.98236378e-03 7.69962341e-01 -4.56462134e-01 2 -2.53234595e-01 -7.98953675e-01 4.26765820e-01 | -2.53234595e-01 -7.98953675e-01 4.26765820e-01 3 -3.80648031e-01 6.31155380e-01 8.68229702e-01 | -3.80648031e-01 6.31155380e-01 8.68229702e-01 4 3.23216475e-01 6.67044967e-01 3.50149773e-01 | 3.23216475e-01 6.67044967e-01 3.50149773e-01 5 -1.02425053e+00 -1.29424681e-01 2.65474161e-01 | -1.02425053e+00 -1.29424681e-01 2.65474161e-01 6 1.93299067e-01 6.82301864e-02 1.84448682e-01 | 1.93299067e-01 6.82301864e-02 1.84448682e-01 7 -1.31991184e-01 -6.07949082e-02 -1.75288128e-01 | -1.31991184e-01 -6.07949082e-02 -1.75288128e-01 8 2.44078939e-01 1.76163603e-01 2.26956961e-01 | 2.44078939e-01 1.76163603e-01 2.26956961e-01 9 -2.19276446e-01 -9.71369738e-02 -1.96685556e-01 | -2.19276446e-01 -9.71369738e-02 -1.96685556e-01 10 -9.85249228e-03 -2.13914081e-02 6.75809248e-02 | -9.85249228e-03 -2.13914081e-02 6.75809248e-02 11 -5.06557829e-02 -1.95010708e-02 -9.24132585e-03 | -5.06557829e-02 -1.95010708e-02 -9.24132585e-03 12 3.87500880e-01 7.30644902e-01 7.87992094e-02 | 3.87500880e-01 7.30644902e-01 7.87992094e-02 13 -4.26140750e-01 -7.01870416e-01 -8.86150129e-02 | -4.26140750e-01 -7.01870416e-01 -8.86150129e-02 14 -1.63167453e-02 3.25763587e-02 6.50792155e-02 | -1.63167453e-02 3.25763587e-02 6.50792155e-02 15 -1.34630533e-01 2.03656621e-02 6.28942613e-02 | -1.34630533e-01 2.03656621e-02 6.28942613e-02 16 1.49916657e-01 2.74233359e-01 4.82924883e-01 | 1.49916657e-01 2.74233359e-01 4.82924883e-01 17 -7.35304758e-02 -1.84422133e-01 -4.81062499e-01 | -7.35304758e-02 -1.84422133e-01 -4.81062499e-01 18 7.87874508e-02 5.74705975e-02 2.41507130e-01 | 7.87874508e-02 5.74705975e-02 2.41507130e-01 19 -1.00298618e-01 -1.67467904e-01 -1.55730222e-01 | -1.00298618e-01 -1.67467904e-01 -1.55730222e-01 20 4.22482953e-01 -5.25210712e-01 -7.71948579e-01 | 4.22482953e-01 -5.25210712e-01 -7.71948579e-01 21 3.82841324e-03 -1.49250800e-01 -1.23757193e-01 | 3.82841324e-03 -1.49250800e-01 -1.23757193e-01 22 3.73512497e-01 1.61479536e-01 3.95736567e-01 | 3.73512497e-01 1.61479536e-01 3.95736567e-01 23 -3.10558687e-01 -2.31124843e-01 -3.49813204e-01 | -3.10558687e-01 -2.31124843e-01 -3.49813204e-01 24 1.69825076e-01 5.67805413e-01 4.61397334e-01 | 1.69825076e-01 5.67805413e-01 4.61397334e-01 25 -2.06329983e-01 -4.84351885e-01 -2.16669563e-01 | -2.06329983e-01 -4.84351885e-01 -2.16669563e-01 26 8.89267694e-02 1.78383700e-01 2.04959417e-01 | 8.89267694e-02 1.78383700e-01 2.04959417e-01 27 -1.13022835e-01 -1.92534265e-01 -1.90014345e-01 | -1.13022835e-01 -1.92534265e-01 -1.90014345e-01 28 -1.82227928e-02 5.84310570e-03 1.41642866e-02 | -1.82227928e-02 5.84310570e-03 1.41642866e-02 29 -5.55160542e-02 -5.20294890e-04 2.44080041e-02 | -5.55160542e-02 -5.20294890e-04 2.44080041e-02 30 -4.76598574e-02 -1.39693522e-01 -1.61977202e-01 | -4.76598574e-02 -1.39693522e-01 -1.61977202e-01 31 1.56982459e-01 -1.32742396e-01 1.29061917e-01 | 1.56982459e-01 -1.32742396e-01 1.29061917e-01 32 1.61394033e-02 9.21560542e-03 9.09499364e-03 | 1.61394033e-02 9.21560542e-03 9.09499364e-03 33 6.46143731e-01 -3.37466594e-01 1.70611129e-01 | 6.46143731e-01 -3.37466594e-01 1.70611129e-01 34 7.53545229e-01 -4.76866895e-01 -6.56727991e-01 | 7.53545229e-01 -4.76866895e-01 -6.56727991e-01 35 2.66901715e-01 1.89397067e-01 -3.26872724e-01 | 2.66901715e-01 1.89397067e-01 -3.26872724e-01 36 -6.94919712e-01 4.83732879e-01 -1.15408096e-01 | -6.94919712e-01 4.83732879e-01 -1.15408096e-01 37 -5.87801053e-03 2.87333483e-02 -7.26563353e-02 | -5.87801053e-03 2.87333483e-02 -7.26563353e-02 38 1.55274317e-01 -8.19851492e-02 -3.34225227e-02 | 1.55274317e-01 -8.19851492e-02 -3.34225227e-02 39 -9.67845492e-03 1.24965695e-01 -1.14372107e-01 | -9.67845492e-03 1.24965695e-01 -1.14372107e-01 40 1.02440428e-02 1.06463984e-01 1.55307404e-02 | 1.02440428e-02 1.06463984e-01 1.55307404e-02 41 -4.29495236e-02 1.05161349e+00 1.02290051e+00 | -4.29495236e-02 1.05161349e+00 1.02290051e+00 42 -4.09458595e-01 -1.63825961e-01 1.62342547e-01 | -4.09458595e-01 -1.63825961e-01 1.62342547e-01 43 -2.06170147e+00 7.69812505e-01 6.95038709e-01 | -2.06170147e+00 7.69812505e-01 6.95038709e-01 44 1.06718300e-01 1.03883508e-01 4.70922784e-01 | 1.06718300e-01 1.03883508e-01 4.70922784e-01 45 -1.41679895e-01 -6.67483201e-02 -5.07598523e-01 | -1.41679895e-01 -6.67483201e-02 -5.07598523e-01 46 3.91626334e-01 -8.83615413e-01 -1.17867520e+00 | 3.91626334e-01 -8.83615413e-01 -1.17867520e+00 47 3.71676988e-02 4.94385548e-03 -1.07339333e-01 | 3.71676988e-02 4.94385548e-03 -1.07339333e-01 48 4.36454418e-02 5.34163420e-02 1.00285976e-02 | 4.36454418e-02 5.34163420e-02 1.00285976e-02 49 -6.99188272e-01 5.76656542e-01 7.31595203e-01 | -6.99188272e-01 5.76656542e-01 7.31595203e-01 50 1.03755060e+00 -1.82179941e-01 1.22857009e-01 | 1.03755060e+00 -1.82179941e-01 1.22857009e-01 51 -1.11022841e+00 5.74147090e-02 -1.44959402e-01 | -1.11022841e+00 5.74147090e-02 -1.44959402e-01 52 4.21302674e-02 -1.43990487e-01 4.02485216e-03 | 4.21302674e-02 -1.43990487e-01 4.02485216e-03 53 6.46325837e-01 4.10385101e-01 -1.02350919e+00 | 6.46325837e-01 4.10385101e-01 -1.02350919e+00 54 7.79671420e-01 -5.40621163e-01 -7.73923821e-01 | 7.79671420e-01 -5.40621163e-01 -7.73923821e-01 55 -7.68966776e-03 -2.20007624e-02 -2.89898808e-02 | -7.68966776e-03 -2.20007624e-02 -2.89898808e-02 56 -1.55786320e-01 -2.65617920e-01 2.41137036e-01 | -1.55786320e-01 -2.65617920e-01 2.41137036e-01 57 6.85908281e-02 2.55506887e-01 -9.04021010e-03 | 6.85908281e-02 2.55506887e-01 -9.04021010e-03 58 -8.83472440e-02 -1.96109982e-01 5.85221992e-02 | -8.83472440e-02 -1.96109982e-01 5.85221992e-02 59 -1.27139391e-01 -1.06551997e-01 -8.68954265e-02 | -1.27139391e-01 -1.06551997e-01 -8.68954265e-02 60 1.91303677e+00 -6.75311741e-01 -6.89815472e-01 | 1.91303677e+00 -6.75311741e-01 -6.89815472e-01 61 -3.27004773e-02 7.97097295e-03 -7.15481898e-02 | -3.27004773e-02 7.97097295e-03 -7.15481898e-02 62 -6.63955265e-01 -4.67723428e-01 9.51062789e-01 | -6.63955265e-01 -4.67723428e-01 9.51062789e-01 63 9.87621038e-03 -2.56839745e-02 -2.35036142e-02 | 9.87621038e-03 -2.56839745e-02 -2.35036142e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user10 (Configuration in file "config-user10.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [22, 29, 27, 24, 12, 18, 55, 52, 47, 54, 62, 63, 4, 25, 46, 51, 23, 38, 5, 53, 21, 20, 0, 16, 3, 13, 30, 2, 44, 1, 26, 35, 39, 41, 50, 31, 60, 56, 17, 32, 42, 33, 40, 61, 28, 59, 14, 8, 57, 58, 34, 15, 7, 19, 9, 6, 37, 48, 49, 45, 36, 43, 10, 11] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -6.934614409942938 V(r_1,...,r_N) = -6.934614409942932 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.26034065e-01 2.15908048e-01 1.70477811e-01 | 1.26034065e-01 2.15908048e-01 1.70477811e-01 1 -9.94775750e-02 1.72430060e-02 -3.08334863e-02 | -9.94775750e-02 1.72430060e-02 -3.08334863e-02 2 4.28538662e-01 1.75231041e-01 1.04683482e-01 | 4.28538662e-01 1.75231041e-01 1.04683482e-01 3 -1.35103405e+01 1.24899688e+01 -1.81140633e+01 | -1.35103405e+01 1.24899688e+01 -1.81140633e+01 4 3.41312921e-03 5.37661186e-02 -3.55495023e-03 | 3.41312921e-03 5.37661186e-02 -3.55495023e-03 5 -5.80895134e-01 6.42544536e-01 2.03069551e-01 | -5.80895134e-01 6.42544536e-01 2.03069551e-01 6 3.37955131e-01 2.55031050e-01 5.47356988e-01 | 3.37955131e-01 2.55031050e-01 5.47356988e-01 7 -1.97994462e-01 -4.07538946e-01 -6.73966535e-01 | -1.97994462e-01 -4.07538946e-01 -6.73966535e-01 8 5.98793528e-02 6.76077181e-02 5.31652613e-02 | 5.98793528e-02 6.76077181e-02 5.31652613e-02 9 6.48281089e-01 -7.88732150e-01 5.20502736e-01 | 6.48281089e-01 -7.88732150e-01 5.20502736e-01 10 2.15787762e-01 1.19548346e-01 3.84576078e-01 | 2.15787762e-01 1.19548346e-01 3.84576078e-01 11 -5.16062609e-01 1.48904084e-01 -1.98308490e-01 | -5.16062609e-01 1.48904084e-01 -1.98308490e-01 12 -6.01693464e-01 9.23091167e-01 -4.04512098e-01 | -6.01693464e-01 9.23091167e-01 -4.04512098e-01 13 -1.79160305e-01 4.53925969e-02 -2.65906077e-02 | -1.79160305e-01 4.53925969e-02 -2.65906077e-02 14 1.32621639e+01 -1.26818104e+01 1.83480610e+01 | 1.32621639e+01 -1.26818104e+01 1.83480610e+01 15 -7.51800670e-01 -3.20971945e-01 3.52315177e-03 | -7.51800670e-01 -3.20971945e-01 3.52315177e-03 16 6.44064369e-02 5.56946345e-02 2.26374270e-02 | 6.44064369e-02 5.56946345e-02 2.26374270e-02 17 3.44907956e-01 2.46923525e-01 -1.47432127e-01 | 3.44907956e-01 2.46923525e-01 -1.47432127e-01 18 -3.19750291e-01 -2.61950752e-01 2.46513796e-01 | -3.19750291e-01 -2.61950752e-01 2.46513796e-01 19 4.44283240e-02 -1.63622573e-01 2.54142814e-02 | 4.44283240e-02 -1.63622573e-01 2.54142814e-02 20 7.79143130e-02 2.46915262e-03 3.38531031e-02 | 7.79143130e-02 2.46915262e-03 3.38531031e-02 21 7.94663358e-02 -3.41448108e-01 2.99782637e-01 | 7.94663358e-02 -3.41448108e-01 2.99782637e-01 22 -1.71696101e+01 -1.61726011e+01 -3.12963710e+01 | -1.71696101e+01 -1.61726011e+01 -3.12963710e+01 23 1.72142450e+01 1.61441214e+01 3.13056989e+01 | 1.72142450e+01 1.61441214e+01 3.13056989e+01 24 7.14389828e-01 9.74836072e-01 7.16496048e-01 | 7.14389828e-01 9.74836072e-01 7.16496048e-01 25 -8.10168355e-01 -9.94518326e-01 -5.21861149e-01 | -8.10168355e-01 -9.94518326e-01 -5.21861149e-01 26 4.21588721e-02 4.38766701e-02 8.08126797e-02 | 4.21588721e-02 4.38766701e-02 8.08126797e-02 27 -7.14963911e-02 -6.77303461e-02 -6.23573912e-02 | -7.14963911e-02 -6.77303461e-02 -6.23573912e-02 28 2.32682974e-01 -3.06279247e-01 -1.32069258e-01 | 2.32682974e-01 -3.06279247e-01 -1.32069258e-01 29 -8.29746660e-01 1.96546728e+00 6.26305611e-01 | -8.29746660e-01 1.96546728e+00 6.26305611e-01 30 -1.48149698e-01 -9.18546387e-02 -1.01048457e-01 | -1.48149698e-01 -9.18546387e-02 -1.01048457e-01 31 1.44002619e-01 -2.16743006e-01 1.29823668e-02 | 1.44002619e-01 -2.16743006e-01 1.29823668e-02 32 2.66784819e-01 1.63427851e-01 1.50449106e-01 | 2.66784819e-01 1.63427851e-01 1.50449106e-01 33 -6.58974735e-02 -3.59387677e-01 3.14357647e-01 | -6.58974735e-02 -3.59387677e-01 3.14357647e-01 34 1.21494064e+00 -2.44347565e-01 -3.70437313e-01 | 1.21494064e+00 -2.44347565e-01 -3.70437313e-01 35 -2.07767757e-01 7.66858285e-02 2.46511292e-01 | -2.07767757e-01 7.66858285e-02 2.46511292e-01 36 -1.79920426e-01 2.68723320e-01 -4.38193873e-01 | -1.79920426e-01 2.68723320e-01 -4.38193873e-01 37 -9.99897546e-03 3.91243410e-02 -5.86070664e-02 | -9.99897546e-03 3.91243410e-02 -5.86070664e-02 38 6.43939093e-02 1.26699365e-02 -4.64395800e-03 | 6.43939093e-02 1.26699365e-02 -4.64395800e-03 39 -1.89559207e-02 -2.41916609e-03 -8.58834545e-02 | -1.89559207e-02 -2.41916609e-03 -8.58834545e-02 40 5.64643907e-02 1.97628509e-01 8.65762762e-02 | 5.64643907e-02 1.97628509e-01 8.65762762e-02 41 -1.27281359e-01 -1.08300885e-01 -7.68183679e-02 | -1.27281359e-01 -1.08300885e-01 -7.68183679e-02 42 -9.48656738e-03 8.94356525e-02 3.77612858e-03 | -9.48656738e-03 8.94356525e-02 3.77612858e-03 43 -7.65765228e-02 -7.08742782e-02 -4.56780022e-02 | -7.65765228e-02 -7.08742782e-02 -4.56780022e-02 44 1.85464014e-03 3.03995272e-02 1.80347675e-03 | 1.85464014e-03 3.03995272e-02 1.80347675e-03 45 -1.67065292e-02 -1.54075455e-02 -1.55410814e-02 | -1.67065292e-02 -1.54075455e-02 -1.55410814e-02 46 -1.56223119e-01 6.66272803e-02 -3.28910258e-01 | -1.56223119e-01 6.66272803e-02 -3.28910258e-01 47 1.90302509e-01 5.20991671e-01 -6.30945387e-01 | 1.90302509e-01 5.20991671e-01 -6.30945387e-01 48 1.82568169e-01 -2.03155947e-02 1.23562217e+00 | 1.82568169e-01 -2.03155947e-02 1.23562217e+00 49 1.56738938e-01 -2.35215956e-01 -1.24326775e+00 | 1.56738938e-01 -2.35215956e-01 -1.24326775e+00 50 1.03690184e-02 -1.32277366e-02 -2.74197546e-02 | 1.03690184e-02 -1.32277366e-02 -2.74197546e-02 51 -4.87984281e-03 -3.34162760e-02 -2.63103867e-03 | -4.87984281e-03 -3.34162760e-02 -2.63103867e-03 52 7.32327389e-02 -7.89148462e-02 -1.14969037e-01 | 7.32327389e-02 -7.89148462e-02 -1.14969037e-01 53 3.19094261e-02 6.29975707e-03 -4.84090831e-02 | 3.19094261e-02 6.29975707e-03 -4.84090831e-02 54 9.69012236e-01 6.42772255e-01 5.49767647e-01 | 9.69012236e-01 6.42772255e-01 5.49767647e-01 55 -9.54118145e-01 -6.52360933e-01 -5.62598456e-01 | -9.54118145e-01 -6.52360933e-01 -5.62598456e-01 56 -1.11878623e-01 3.81765665e-01 -3.95286775e-01 | -1.11878623e-01 3.81765665e-01 -3.95286775e-01 57 7.03296592e+00 -6.36782476e+00 1.38993644e+00 | 7.03296592e+00 -6.36782476e+00 1.38993644e+00 58 6.77479936e-01 -1.77258690e+00 -6.24056321e-01 | 6.77479936e-01 -1.77258690e+00 -6.24056321e-01 59 -1.85315232e-02 -1.60641176e-02 -2.41393271e-02 | -1.85315232e-02 -1.60641176e-02 -2.41393271e-02 60 -1.12418871e+00 3.86058757e-02 6.31698810e-01 | -1.12418871e+00 3.86058757e-02 6.31698810e-01 61 -2.12789331e-02 -6.91577339e-03 -1.97217766e-02 | -2.12789331e-02 -6.91577339e-03 -1.97217766e-02 62 -6.07626433e+00 5.70181335e+00 -1.47504422e+00 | -6.07626433e+00 5.70181335e+00 -1.47504422e+00 63 -3.37204697e-03 -1.12145160e-02 -1.02407399e-02 | -3.37204697e-03 -1.12145160e-02 -1.02407399e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user11 (Configuration in file "config-user11.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 30, 48, 60, 10, 8, 62, 36, 5, 44, 4, 56, 19, 17, 45, 51, 24, 13, 50, 12, 39, 55, 57, 33, 16, 43, 0, 61, 42, 59, 1, 38, 53, 23, 35, 34, 7, 46, 31, 20, 47, 54, 28, 25, 9, 14, 37, 40, 2, 52, 18, 15, 49, 32, 41, 21, 11, 22, 63, 29, 3, 27, 6, 58] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.0942614133141735 V(r_1,...,r_N) = -7.0942614133141735 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.08568162e-01 1.54601697e+00 6.92279094e-01 | 7.08568162e-01 1.54601697e+00 6.92279094e-01 1 -7.27083791e-01 -1.33413085e+00 -6.12539344e-01 | -7.27083791e-01 -1.33413085e+00 -6.12539344e-01 2 -3.14216137e-02 -1.87963226e-02 8.68926427e-02 | -3.14216137e-02 -1.87963226e-02 8.68926427e-02 3 2.07794695e-02 4.90566412e-03 -2.19970054e-02 | 2.07794695e-02 4.90566412e-03 -2.19970054e-02 4 1.30349734e-02 4.12742161e-02 1.89677332e-02 | 1.30349734e-02 4.12742161e-02 1.89677332e-02 5 -1.35998891e-01 1.16594129e-01 1.06123450e-01 | -1.35998891e-01 1.16594129e-01 1.06123450e-01 6 1.33848199e-01 -1.28471374e-01 -8.56619355e-02 | 1.33848199e-01 -1.28471374e-01 -8.56619355e-02 7 3.35954062e-02 5.15225236e-02 -2.63671875e-03 | 3.35954062e-02 5.15225236e-02 -2.63671875e-03 8 3.97391868e-03 1.95133408e-02 2.64864466e-02 | 3.97391868e-03 1.95133408e-02 2.64864466e-02 9 2.52350338e-01 4.11342374e-01 -4.89970194e-02 | 2.52350338e-01 4.11342374e-01 -4.89970194e-02 10 -2.66638490e-01 -2.94379784e-01 3.35488112e-01 | -2.66638490e-01 -2.94379784e-01 3.35488112e-01 11 -1.18623254e-01 9.73301745e-03 -3.13362331e-02 | -1.18623254e-01 9.73301745e-03 -3.13362331e-02 12 -3.56726970e-02 6.84695461e-02 -2.33742886e-02 | -3.56726970e-02 6.84695461e-02 -2.33742886e-02 13 -4.56009134e-02 2.07402316e-02 9.48738562e-03 | -4.56009134e-02 2.07402316e-02 9.48738562e-03 14 6.14346287e-02 -4.81018473e-02 -1.64189496e-01 | 6.14346287e-02 -4.81018473e-02 -1.64189496e-01 15 -1.27570968e-01 -4.49520190e-02 1.29444224e-01 | -1.27570968e-01 -4.49520190e-02 1.29444224e-01 16 2.72136648e-01 1.08308551e-01 2.92775134e-01 | 2.72136648e-01 1.08308551e-01 2.92775134e-01 17 8.13258684e-01 -7.50307812e-01 1.62879873e-01 | 8.13258684e-01 -7.50307812e-01 1.62879873e-01 18 -4.45110843e-02 -3.14407060e-02 9.09416295e-02 | -4.45110843e-02 -3.14407060e-02 9.09416295e-02 19 -1.71193574e-02 -3.60198314e-02 -7.92946831e-04 | -1.71193574e-02 -3.60198314e-02 -7.92946831e-04 20 -1.02790822e+00 6.07575161e-01 -3.68239518e-01 | -1.02790822e+00 6.07575161e-01 -3.68239518e-01 21 4.43169540e-01 -3.72401175e-01 3.16620736e-01 | 4.43169540e-01 -3.72401175e-01 3.16620736e-01 22 2.38200065e-01 9.67477349e-02 1.80349913e-02 | 2.38200065e-01 9.67477349e-02 1.80349913e-02 23 -1.65840430e-01 -2.05028818e-01 1.15694158e-02 | -1.65840430e-01 -2.05028818e-01 1.15694158e-02 24 3.55989488e-03 -4.02708065e-02 6.40715380e-02 | 3.55989488e-03 -4.02708065e-02 6.40715380e-02 25 2.32180634e-01 -2.91368101e-01 2.45312850e-01 | 2.32180634e-01 -2.91368101e-01 2.45312850e-01 26 -2.18245667e-02 -9.27672522e-03 1.11268319e-01 | -2.18245667e-02 -9.27672522e-03 1.11268319e-01 27 -2.78816703e-02 -4.43724790e-02 -1.87459021e-03 | -2.78816703e-02 -4.43724790e-02 -1.87459021e-03 28 -2.97922441e-01 2.94064461e-01 -1.36872232e-01 | -2.97922441e-01 2.94064461e-01 -1.36872232e-01 29 -1.44864632e-01 4.31171837e-02 8.74557046e-02 | -1.44864632e-01 4.31171837e-02 8.74557046e-02 30 8.25264686e-02 -1.17409202e-01 -2.75784959e-02 | 8.25264686e-02 -1.17409202e-01 -2.75784959e-02 31 1.47813272e-01 -2.73334465e-01 1.86719815e-01 | 1.47813272e-01 -2.73334465e-01 1.86719815e-01 32 1.78735108e-01 3.15885751e-01 8.39286281e-02 | 1.78735108e-01 3.15885751e-01 8.39286281e-02 33 3.22712915e-01 1.41121878e-01 -2.82285317e-01 | 3.22712915e-01 1.41121878e-01 -2.82285317e-01 34 -3.94458467e-01 -5.10438802e-01 1.74960455e-01 | -3.94458467e-01 -5.10438802e-01 1.74960455e-01 35 -8.84869749e-01 1.80592862e+00 5.42174799e-01 | -8.84869749e-01 1.80592862e+00 5.42174799e-01 36 -1.55380179e-02 3.16049321e-02 -2.05202645e-02 | -1.55380179e-02 3.16049321e-02 -2.05202645e-02 37 -7.51069309e-03 -2.45055265e-03 -1.39168562e-02 | -7.51069309e-03 -2.45055265e-03 -1.39168562e-02 38 3.87380680e-01 5.65043751e-01 2.90447425e-01 | 3.87380680e-01 5.65043751e-01 2.90447425e-01 39 -2.90715308e-01 -5.96974290e-01 -4.34970870e-01 | -2.90715308e-01 -5.96974290e-01 -4.34970870e-01 40 -2.17916052e-02 4.33493346e-02 -8.08764059e-03 | -2.17916052e-02 4.33493346e-02 -8.08764059e-03 41 3.68525931e-01 8.92297075e-01 1.69795630e-01 | 3.68525931e-01 8.92297075e-01 1.69795630e-01 42 -1.04580682e-01 -8.49839319e-01 1.44812990e-01 | -1.04580682e-01 -8.49839319e-01 1.44812990e-01 43 -2.24343065e-01 -1.01750971e-01 -6.04376929e-02 | -2.24343065e-01 -1.01750971e-01 -6.04376929e-02 44 -1.51210674e-02 4.84357141e-01 -3.07616700e-01 | -1.51210674e-02 4.84357141e-01 -3.07616700e-01 45 -1.95024941e-01 -1.57302884e-01 -1.80804001e-01 | -1.95024941e-01 -1.57302884e-01 -1.80804001e-01 46 8.22144440e-02 1.30566334e-01 7.12855960e-02 | 8.22144440e-02 1.30566334e-01 7.12855960e-02 47 4.65536074e-01 1.45363480e+00 -1.23756040e+00 | 4.65536074e-01 1.45363480e+00 -1.23756040e+00 48 1.29712884e-01 4.55737501e-02 9.08916874e-03 | 1.29712884e-01 4.55737501e-02 9.08916874e-03 49 1.03828640e-01 4.25713311e-01 -3.57291294e-01 | 1.03828640e-01 4.25713311e-01 -3.57291294e-01 50 -2.75498614e-01 -1.10986569e-01 5.82077186e-01 | -2.75498614e-01 -1.10986569e-01 5.82077186e-01 51 -1.38741721e-01 -1.49510265e-01 -5.11358509e-02 | -1.38741721e-01 -1.49510265e-01 -5.11358509e-02 52 1.13687552e+00 -1.29611927e+00 -2.03243160e-01 | 1.13687552e+00 -1.29611927e+00 -2.03243160e-01 53 -2.64717435e-01 -4.44087917e-01 -4.72964193e-01 | -2.64717435e-01 -4.44087917e-01 -4.72964193e-01 54 3.59407613e-01 -3.03225576e-01 -1.75831763e-01 | 3.59407613e-01 -3.03225576e-01 -1.75831763e-01 55 -6.66493896e-03 -4.53653637e-02 -4.18892217e-02 | -6.66493896e-03 -4.53653637e-02 -4.18892217e-02 56 -2.03185548e-01 3.16440148e-01 -3.94387728e-01 | -2.03185548e-01 3.16440148e-01 -3.94387728e-01 57 1.15196902e-01 -3.12434440e-01 3.18504741e-01 | 1.15196902e-01 -3.12434440e-01 3.18504741e-01 58 -5.75851273e-02 1.71095057e-01 -2.34584482e-01 | -5.75851273e-02 1.71095057e-01 -2.34584482e-01 59 -5.08998102e-02 -4.84783962e-02 -5.21338467e-02 | -5.08998102e-02 -4.84783962e-02 -5.21338467e-02 60 -6.10898805e-01 -1.20506754e+00 7.40404990e-01 | -6.10898805e-01 -1.20506754e+00 7.40404990e-01 61 -8.19760598e-02 -4.84980616e-02 -4.30892725e-02 | -8.19760598e-02 -4.84980616e-02 -4.30892725e-02 62 3.06395681e-01 2.40940245e-01 1.13396006e-01 | 3.06395681e-01 2.40940245e-01 1.13396006e-01 63 -3.36348010e-01 -2.80884705e-01 -1.34856337e-01 | -3.36348010e-01 -2.80884705e-01 -1.34856337e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user12 (Configuration in file "config-user12.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [40, 34, 57, 28, 49, 10, 12, 59, 39, 30, 5, 16, 6, 43, 18, 20, 11, 22, 14, 21, 15, 19, 17, 38, 26, 29, 24, 50, 3, 25, 9, 36, 47, 41, 1, 56, 31, 44, 23, 8, 0, 33, 54, 13, 37, 58, 60, 32, 52, 4, 27, 62, 48, 63, 42, 61, 35, 2, 45, 7, 46, 55, 51, 53] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -8.239781586123444 V(r_1,...,r_N) = -8.239781586123446 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.41817254e-02 7.66963341e-02 6.08075831e-02 | 7.41817254e-02 7.66963341e-02 6.08075831e-02 1 -8.57292804e-02 1.57893427e-01 4.30851810e-01 | -8.57292804e-02 1.57893427e-01 4.30851810e-01 2 -1.38037616e+00 -4.48000005e+00 -3.77872211e+00 | -1.38037616e+00 -4.48000005e+00 -3.77872211e+00 3 1.31845550e+00 5.95768300e+00 5.46685878e+00 | 1.31845550e+00 5.95768300e+00 5.46685878e+00 4 -2.81352409e-01 2.13922582e-01 -2.33741317e-01 | -2.81352409e-01 2.13922582e-01 -2.33741317e-01 5 -1.61847358e+00 1.33022107e+00 9.08661548e-01 | -1.61847358e+00 1.33022107e+00 9.08661548e-01 6 3.91663568e-01 -3.25561686e-01 -1.53968496e-01 | 3.91663568e-01 -3.25561686e-01 -1.53968496e-01 7 8.07115390e-02 -8.63227366e-02 8.53279279e-02 | 8.07115390e-02 -8.63227366e-02 8.53279279e-02 8 6.71942052e-02 6.83782483e-02 6.63146163e-02 | 6.71942052e-02 6.83782483e-02 6.63146163e-02 9 -5.09960381e-02 -1.45559012e-02 -4.54729737e-02 | -5.09960381e-02 -1.45559012e-02 -4.54729737e-02 10 1.15172834e-01 1.01280523e-04 1.29734459e-01 | 1.15172834e-01 1.01280523e-04 1.29734459e-01 11 -1.71021035e-01 -1.50114720e-02 -7.64387592e-02 | -1.71021035e-01 -1.50114720e-02 -7.64387592e-02 12 -8.02146941e-03 4.66643311e-02 1.70077957e-02 | -8.02146941e-03 4.66643311e-02 1.70077957e-02 13 -8.30876246e-02 4.75297790e-02 8.84674953e-02 | -8.30876246e-02 4.75297790e-02 8.84674953e-02 14 -8.01784986e-02 1.07626385e-01 -7.03556550e-02 | -8.01784986e-02 1.07626385e-01 -7.03556550e-02 15 -1.09380541e+01 -2.04719041e+01 1.23503761e+01 | -1.09380541e+01 -2.04719041e+01 1.23503761e+01 16 5.43912715e-02 4.49113247e-02 2.67755101e-02 | 5.43912715e-02 4.49113247e-02 2.67755101e-02 17 1.63307200e+00 -1.73202492e-01 -1.57248706e+00 | 1.63307200e+00 -1.73202492e-01 -1.57248706e+00 18 -1.32840251e+00 7.84847553e-01 1.85523054e+00 | -1.32840251e+00 7.84847553e-01 1.85523054e+00 19 -3.47411072e-01 -6.84563443e-01 -1.44367083e-01 | -3.47411072e-01 -6.84563443e-01 -1.44367083e-01 20 2.35945198e-01 -1.48414112e+00 -1.57473320e+00 | 2.35945198e-01 -1.48414112e+00 -1.57473320e+00 21 -6.47277072e-01 3.78382181e-01 3.18149008e-01 | -6.47277072e-01 3.78382181e-01 3.18149008e-01 22 1.36596502e-01 2.90227123e-02 -5.53772997e-02 | 1.36596502e-01 2.90227123e-02 -5.53772997e-02 23 -4.50210390e-02 -9.05557441e-02 -3.26075817e-02 | -4.50210390e-02 -9.05557441e-02 -3.26075817e-02 24 6.45367867e-01 2.21980703e-01 5.92787826e-01 | 6.45367867e-01 2.21980703e-01 5.92787826e-01 25 -6.78031570e-01 -2.51847317e-01 -5.06086125e-01 | -6.78031570e-01 -2.51847317e-01 -5.06086125e-01 26 1.42448707e-02 1.84955346e-02 1.31300753e-01 | 1.42448707e-02 1.84955346e-02 1.31300753e-01 27 -6.45695065e-02 -7.74662265e-02 -9.25351791e-02 | -6.45695065e-02 -7.74662265e-02 -9.25351791e-02 28 1.08745747e+01 2.04865098e+01 -1.24248363e+01 | 1.08745747e+01 2.04865098e+01 -1.24248363e+01 29 -8.15130450e-02 2.48634989e-02 2.33585270e-02 | -8.15130450e-02 2.48634989e-02 2.33585270e-02 30 -2.27665819e-02 -5.35681841e-02 4.32897870e-02 | -2.27665819e-02 -5.35681841e-02 4.32897870e-02 31 2.75228206e-02 -8.60190047e-02 3.11512414e-02 | 2.75228206e-02 -8.60190047e-02 3.11512414e-02 32 2.47867482e-02 4.19430555e-02 3.35504468e-02 | 2.47867482e-02 4.19430555e-02 3.35504468e-02 33 -1.00994115e+00 3.06223547e-01 5.95987980e-01 | -1.00994115e+00 3.06223547e-01 5.95987980e-01 34 1.57721849e+00 -1.13726272e+00 -7.89217554e-01 | 1.57721849e+00 -1.13726272e+00 -7.89217554e-01 35 -2.05134433e-02 2.58290312e-01 3.30609708e-02 | -2.05134433e-02 2.58290312e-01 3.30609708e-02 36 1.72369172e-02 1.62497059e-01 8.30581193e-03 | 1.72369172e-02 1.62497059e-01 8.30581193e-03 37 -2.72763096e-02 7.30344601e-02 -2.22339178e-01 | -2.72763096e-02 7.30344601e-02 -2.22339178e-01 38 1.13449473e+00 -3.80877943e-01 -5.48836069e-01 | 1.13449473e+00 -3.80877943e-01 -5.48836069e-01 39 1.23218652e-02 3.12531095e-03 -3.85038552e-02 | 1.23218652e-02 3.12531095e-03 -3.85038552e-02 40 2.65637118e-01 3.45359697e-01 5.13218622e-01 | 2.65637118e-01 3.45359697e-01 5.13218622e-01 41 -2.64856270e-01 -2.49859863e-01 -5.26666581e-01 | -2.64856270e-01 -2.49859863e-01 -5.26666581e-01 42 -8.08959079e-02 1.73761435e+00 -1.67223559e-01 | -8.08959079e-02 1.73761435e+00 -1.67223559e-01 43 5.93705479e-02 -1.76181443e+00 1.87029319e-01 | 5.93705479e-02 -1.76181443e+00 1.87029319e-01 44 7.42501337e-02 3.97187949e-02 4.41153043e-02 | 7.42501337e-02 3.97187949e-02 4.41153043e-02 45 -1.09968924e-01 -1.04327815e-03 -9.86445606e-02 | -1.09968924e-01 -1.04327815e-03 -9.86445606e-02 46 4.23292281e-02 -4.06716000e-02 1.72173004e-01 | 4.23292281e-02 -4.06716000e-02 1.72173004e-01 47 -5.03967797e-02 -6.29754057e-02 -1.89763366e-01 | -5.03967797e-02 -6.29754057e-02 -1.89763366e-01 48 6.75337188e-01 7.68281436e-01 4.61277010e-01 | 6.75337188e-01 7.68281436e-01 4.61277010e-01 49 -4.49423307e-01 -8.66642815e-01 -3.08768792e-01 | -4.49423307e-01 -8.66642815e-01 -3.08768792e-01 50 6.77446564e-01 -4.31683778e-01 -2.17293221e-01 | 6.77446564e-01 -4.31683778e-01 -2.17293221e-01 51 -7.44886817e-03 -3.84165561e-02 -2.48439126e-02 | -7.44886817e-03 -3.84165561e-02 -2.48439126e-02 52 4.19874820e-02 -2.05780476e-01 -4.67107261e-01 | 4.19874820e-02 -2.05780476e-01 -4.67107261e-01 53 -3.29059126e-02 3.49951098e-02 -3.61101378e-02 | -3.29059126e-02 3.49951098e-02 -3.61101378e-02 54 1.56495951e-01 6.31361618e-02 4.31334014e-02 | 1.56495951e-01 6.31361618e-02 4.31334014e-02 55 -7.03942584e-02 -1.61037339e-01 -8.89070298e-02 | -7.03942584e-02 -1.61037339e-01 -8.89070298e-02 56 -2.18279768e-01 -2.93897548e-02 -5.92001540e-02 | -2.18279768e-01 -2.93897548e-02 -5.92001540e-02 57 -2.68785009e-01 4.58585030e-01 6.44899373e-01 | -2.68785009e-01 4.58585030e-01 6.44899373e-01 58 1.26164089e-01 1.84871686e-01 1.93010261e-01 | 1.26164089e-01 1.84871686e-01 1.93010261e-01 59 -1.95291995e-01 -2.52136688e-01 -1.86537364e-01 | -1.95291995e-01 -2.52136688e-01 -1.86537364e-01 60 -8.10174450e-02 -4.99633076e-02 -5.36834710e-02 | -8.10174450e-02 -4.99633076e-02 -5.36834710e-02 61 -3.13379090e-02 -2.20751167e-02 -2.06554522e-02 | -3.13379090e-02 -2.20751167e-02 -2.06554522e-02 62 3.85880297e-01 -2.34764210e-01 -5.03941318e-01 | 3.85880297e-01 -2.34764210e-01 -5.03941318e-01 63 -1.09036100e-01 -2.52290954e-01 -2.46240835e-01 | -1.09036100e-01 -2.52290954e-01 -2.46240835e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user13 (Configuration in file "config-user13.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [18, 50, 54, 42, 63, 37, 44, 59, 55, 43, 25, 32, 24, 62, 19, 35, 53, 33, 0, 14, 57, 51, 23, 22, 12, 10, 31, 30, 56, 46, 27, 26, 11, 17, 61, 15, 40, 5, 45, 52, 36, 48, 3, 9, 6, 38, 29, 60, 41, 58, 1, 21, 39, 16, 2, 8, 28, 20, 49, 7, 47, 34, 13, 4] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.308094785834084 V(r_1,...,r_N) = -7.308094785834087 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.33439758e-02 6.42793457e-02 6.18882499e-02 | 7.33439758e-02 6.42793457e-02 6.18882499e-02 1 1.73952056e-01 -4.82767630e-01 6.36113936e-01 | 1.73952056e-01 -4.82767630e-01 6.36113936e-01 2 -1.51880974e-01 -1.73158534e-01 2.87390059e-01 | -1.51880974e-01 -1.73158534e-01 2.87390059e-01 3 4.73300453e-01 4.77526660e-01 -2.66717242e-01 | 4.73300453e-01 4.77526660e-01 -2.66717242e-01 4 8.52525159e-03 7.96237478e-01 -8.14793481e-01 | 8.52525159e-03 7.96237478e-01 -8.14793481e-01 5 -1.72217216e-01 1.67217225e-02 -3.23070124e-02 | -1.72217216e-01 1.67217225e-02 -3.23070124e-02 6 1.51535410e-01 -9.87617971e-02 -5.78293235e-02 | 1.51535410e-01 -9.87617971e-02 -5.78293235e-02 7 1.84200242e-01 -6.16968308e-02 5.76926552e-02 | 1.84200242e-01 -6.16968308e-02 5.76926552e-02 8 1.23085042e-01 9.64583918e-02 1.94308650e-01 | 1.23085042e-01 9.64583918e-02 1.94308650e-01 9 1.68180185e-01 1.39471190e-01 1.90208410e-01 | 1.68180185e-01 1.39471190e-01 1.90208410e-01 10 -1.24830990e-03 -1.44633429e-02 7.09370292e-02 | -1.24830990e-03 -1.44633429e-02 7.09370292e-02 11 -4.39642998e-02 -2.81744422e-02 -1.33319117e-02 | -4.39642998e-02 -2.81744422e-02 -1.33319117e-02 12 -5.13784019e-01 2.38310188e-01 -8.50654136e-02 | -5.13784019e-01 2.38310188e-01 -8.50654136e-02 13 -9.87816034e-01 7.18004297e-01 5.12874171e-01 | -9.87816034e-01 7.18004297e-01 5.12874171e-01 14 2.66744806e-01 -3.22214711e-01 -1.69724227e-01 | 2.66744806e-01 -3.22214711e-01 -1.69724227e-01 15 1.03094226e-01 -1.96739647e-01 8.69351840e-02 | 1.03094226e-01 -1.96739647e-01 8.69351840e-02 16 2.85800550e-02 1.90488094e-02 1.35655013e-02 | 2.85800550e-02 1.90488094e-02 1.35655013e-02 17 1.71158750e-01 3.31619836e-01 -4.10045502e-01 | 1.71158750e-01 3.31619836e-01 -4.10045502e-01 18 -1.85494225e-01 -3.43565755e-01 4.46078384e-01 | -1.85494225e-01 -3.43565755e-01 4.46078384e-01 19 1.26260037e-01 -4.69452087e-01 6.20667147e-01 | 1.26260037e-01 -4.69452087e-01 6.20667147e-01 20 1.26035148e-01 -4.90771908e-02 -7.47142836e-02 | 1.26035148e-01 -4.90771908e-02 -7.47142836e-02 21 -6.94909702e-01 9.32818925e-01 9.86221508e-01 | -6.94909702e-01 9.32818925e-01 9.86221508e-01 22 2.52668964e-01 1.22114035e-01 1.65782028e-01 | 2.52668964e-01 1.22114035e-01 1.65782028e-01 23 -2.10924407e-01 -1.60538892e-01 -1.65635282e-01 | -2.10924407e-01 -1.60538892e-01 -1.65635282e-01 24 -5.87130561e-01 -3.88320105e-01 4.69117942e-01 | -5.87130561e-01 -3.88320105e-01 4.69117942e-01 25 5.48282832e-01 3.17891642e-01 -2.40924341e-01 | 5.48282832e-01 3.17891642e-01 -2.40924341e-01 26 -6.23993563e-01 -3.28535226e-01 4.22548707e-01 | -6.23993563e-01 -3.28535226e-01 4.22548707e-01 27 -3.67629397e-02 -2.94248182e-02 -5.21624911e-03 | -3.67629397e-02 -2.94248182e-02 -5.21624911e-03 28 -5.11727363e-02 4.20265996e-02 -5.74211785e-02 | -5.11727363e-02 4.20265996e-02 -5.74211785e-02 29 -4.06989372e-01 1.37846517e-01 2.99195747e-01 | -4.06989372e-01 1.37846517e-01 2.99195747e-01 30 9.40268955e-02 4.22784684e-01 -5.58216349e-01 | 9.40268955e-02 4.22784684e-01 -5.58216349e-01 31 -1.11361121e-01 -1.38628035e-01 -1.26693077e-01 | -1.11361121e-01 -1.38628035e-01 -1.26693077e-01 32 5.86043678e-02 7.30305090e-02 2.73132552e-02 | 5.86043678e-02 7.30305090e-02 2.73132552e-02 33 -6.16518252e-01 3.33724371e-01 7.17000013e-01 | -6.16518252e-01 3.33724371e-01 7.17000013e-01 34 -1.48351986e-01 1.70115130e-01 -1.03699600e-03 | -1.48351986e-01 1.70115130e-01 -1.03699600e-03 35 1.17009023e+00 9.49403713e-01 -7.34860147e-01 | 1.17009023e+00 9.49403713e-01 -7.34860147e-01 36 1.00576443e-02 4.83729122e-02 -1.30731555e-02 | 1.00576443e-02 4.83729122e-02 -1.30731555e-02 37 3.49804198e-02 6.06645180e-02 -1.43839119e-01 | 3.49804198e-02 6.06645180e-02 -1.43839119e-01 38 6.29313504e-01 -3.72436777e-01 -7.57303915e-01 | 6.29313504e-01 -3.72436777e-01 -7.57303915e-01 39 2.73531014e-01 2.49564462e-01 -5.17075987e-01 | 2.73531014e-01 2.49564462e-01 -5.17075987e-01 40 1.10345743e-03 4.52193230e-02 -9.88753802e-03 | 1.10345743e-03 4.52193230e-02 -9.88753802e-03 41 9.14995963e-01 -1.15598161e+00 1.62478669e+00 | 9.14995963e-01 -1.15598161e+00 1.62478669e+00 42 7.64228381e-01 -5.70771040e-01 -7.24025813e-01 | 7.64228381e-01 -5.70771040e-01 -7.24025813e-01 43 -1.45351965e-01 7.97453907e-02 9.77003915e-02 | -1.45351965e-01 7.97453907e-02 9.77003915e-02 44 -6.82476737e-01 1.39683992e+00 -1.24897967e+00 | -6.82476737e-01 1.39683992e+00 -1.24897967e+00 45 -3.31803061e-01 -1.53741607e-01 -4.12877297e-01 | -3.31803061e-01 -1.53741607e-01 -4.12877297e-01 46 6.88963449e-02 -7.65312884e-02 1.28460179e-01 | 6.88963449e-02 -7.65312884e-02 1.28460179e-01 47 -3.13364363e-02 -4.98126447e-02 -6.88049410e-02 | -3.13364363e-02 -4.98126447e-02 -6.88049410e-02 48 2.91824496e-01 9.83966105e-02 1.58662885e-01 | 2.91824496e-01 9.83966105e-02 1.58662885e-01 49 -1.92591818e-01 -1.41546455e-01 -2.37461305e-01 | -1.92591818e-01 -1.41546455e-01 -2.37461305e-01 50 7.42585985e-01 -1.20770484e+00 -7.17609999e-01 | 7.42585985e-01 -1.20770484e+00 -7.17609999e-01 51 2.31422034e-01 -4.60552565e-01 9.15764371e-01 | 2.31422034e-01 -4.60552565e-01 9.15764371e-01 52 -2.76679775e-01 -2.34728239e-01 4.40338548e-01 | -2.76679775e-01 -2.34728239e-01 4.40338548e-01 53 4.29837200e-02 4.72613877e-02 -7.94594323e-02 | 4.29837200e-02 4.72613877e-02 -7.94594323e-02 54 1.12407652e-01 -4.84052160e-02 -3.56633044e-02 | 1.12407652e-01 -4.84052160e-02 -3.56633044e-02 55 -5.45995665e-03 -2.17696936e-02 -3.02841977e-02 | -5.45995665e-03 -2.17696936e-02 -3.02841977e-02 56 -1.34982911e+00 -7.48342246e-01 5.20293703e-01 | -1.34982911e+00 -7.48342246e-01 5.20293703e-01 57 2.48961123e-01 -1.11783391e-02 1.31114152e-02 | 2.48961123e-01 -1.11783391e-02 1.31114152e-02 58 4.34386702e-01 1.46333086e-02 8.51150023e-02 | 4.34386702e-01 1.46333086e-02 8.51150023e-02 59 -1.65297028e-01 -3.23430589e-01 -2.69518467e-01 | -1.65297028e-01 -3.23430589e-01 -2.69518467e-01 60 -7.07595860e-02 7.51132556e-02 -2.47532005e-01 | -7.07595860e-02 7.51132556e-02 -2.47532005e-01 61 -2.37627560e-02 -1.74598938e-02 -2.39122015e-02 | -2.37627560e-02 -1.74598938e-02 -2.39122015e-02 62 -2.07361287e-01 4.11402626e-01 -8.26084529e-01 | -2.07361287e-01 4.11402626e-01 -8.26084529e-01 63 -7.61181294e-02 -4.67356776e-02 -7.21468704e-02 | -7.61181294e-02 -4.67356776e-02 -7.21468704e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user14 (Configuration in file "config-user14.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [32, 39, 9, 30, 6, 56, 4, 45, 11, 2, 42, 8, 33, 20, 48, 17, 28, 15, 29, 53, 13, 24, 47, 50, 21, 41, 63, 61, 16, 18, 3, 60, 0, 12, 40, 49, 44, 46, 52, 1, 34, 25, 10, 57, 36, 7, 37, 22, 14, 35, 23, 62, 38, 19, 58, 59, 5, 43, 54, 55, 31, 27, 51, 26] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -10.129600972867724 V(r_1,...,r_N) = -10.129600972867724 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.28932111e-02 3.75847723e-02 4.09965375e-02 | 4.28932111e-02 3.75847723e-02 4.09965375e-02 1 5.08261140e-01 -5.43881724e-01 1.78994663e-01 | 5.08261140e-01 -5.43881724e-01 1.78994663e-01 2 1.01506569e-01 3.65663759e-02 1.97394402e-01 | 1.01506569e-01 3.65663759e-02 1.97394402e-01 3 6.36880722e-02 -2.00508199e-01 -8.48725636e-02 | 6.36880722e-02 -2.00508199e-01 -8.48725636e-02 4 -5.29237918e-01 6.38293211e-01 -1.42949866e-01 | -5.29237918e-01 6.38293211e-01 -1.42949866e-01 5 3.45434386e-01 -2.87641059e-01 8.69658692e-01 | 3.45434386e-01 -2.87641059e-01 8.69658692e-01 6 1.23198925e-01 1.46082088e-02 1.39549729e-02 | 1.23198925e-01 1.46082088e-02 1.39549729e-02 7 -4.56889545e-01 4.70579013e-01 1.33624966e-01 | -4.56889545e-01 4.70579013e-01 1.33624966e-01 8 2.97817432e-01 4.79655495e-01 9.69612288e-01 | 2.97817432e-01 4.79655495e-01 9.69612288e-01 9 -1.13682234e+00 7.03569077e-01 -7.21716885e-02 | -1.13682234e+00 7.03569077e-01 -7.21716885e-02 10 1.11795526e+00 3.68930631e-01 8.59809469e-01 | 1.11795526e+00 3.68930631e-01 8.59809469e-01 11 -1.20658114e+00 -3.56972520e-01 -7.67862843e-01 | -1.20658114e+00 -3.56972520e-01 -7.67862843e-01 12 -3.40133630e-03 1.71361022e-01 1.48417969e-01 | -3.40133630e-03 1.71361022e-01 1.48417969e-01 13 -1.02700872e+00 5.83493637e-01 4.74500617e-01 | -1.02700872e+00 5.83493637e-01 4.74500617e-01 14 6.56816266e-01 -9.96621106e-01 -8.82405964e-01 | 6.56816266e-01 -9.96621106e-01 -8.82405964e-01 15 4.54833990e-01 2.55373691e-01 -1.03298127e+00 | 4.54833990e-01 2.55373691e-01 -1.03298127e+00 16 3.99504063e-02 9.58809095e-02 8.63101095e-02 | 3.99504063e-02 9.58809095e-02 8.63101095e-02 17 -2.43965288e-01 5.72333601e-02 5.47685251e-01 | -2.43965288e-01 5.72333601e-02 5.47685251e-01 18 1.24273793e+00 1.21946330e+00 1.46773550e+00 | 1.24273793e+00 1.21946330e+00 1.46773550e+00 19 -8.16664328e-01 -1.61035606e+00 -1.08396177e+00 | -8.16664328e-01 -1.61035606e+00 -1.08396177e+00 20 -1.91468848e-01 -1.42018204e-01 4.11459116e-01 | -1.91468848e-01 -1.42018204e-01 4.11459116e-01 21 -4.19376191e-02 -1.54150274e-01 -2.29719368e-02 | -4.19376191e-02 -1.54150274e-01 -2.29719368e-02 22 3.23418759e-01 -9.90940807e-02 -5.16958967e-01 | 3.23418759e-01 -9.90940807e-02 -5.16958967e-01 23 1.36047643e+00 -5.29105148e-01 5.08548693e-01 | 1.36047643e+00 -5.29105148e-01 5.08548693e-01 24 3.35994292e-02 1.22808085e-02 5.16447797e-02 | 3.35994292e-02 1.22808085e-02 5.16447797e-02 25 7.94581450e-01 5.39590660e-01 -1.02974839e+00 | 7.94581450e-01 5.39590660e-01 -1.02974839e+00 26 -8.21149730e-01 -5.13101124e-01 1.09110656e+00 | -8.21149730e-01 -5.13101124e-01 1.09110656e+00 27 -3.75988318e-02 -8.44813948e-02 -3.18589423e-02 | -3.75988318e-02 -8.44813948e-02 -3.18589423e-02 28 -4.13463513e-01 -3.49704095e-01 1.04518803e+00 | -4.13463513e-01 -3.49704095e-01 1.04518803e+00 29 -3.02596223e-02 -3.48091647e-03 1.18110890e-02 | -3.02596223e-02 -3.48091647e-03 1.18110890e-02 30 -4.23885449e-01 3.39376049e-01 -3.40624649e-01 | -4.23885449e-01 3.39376049e-01 -3.40624649e-01 31 -6.06624523e-03 -2.76906586e-02 -6.80960098e-03 | -6.06624523e-03 -2.76906586e-02 -6.80960098e-03 32 1.39205226e-02 1.60748173e-02 4.27609140e-03 | 1.39205226e-02 1.60748173e-02 4.27609140e-03 33 -1.34706385e-01 -1.47839952e-02 2.77945323e-01 | -1.34706385e-01 -1.47839952e-02 2.77945323e-01 34 2.92567588e-01 -2.96756198e-01 -3.34439802e-01 | 2.92567588e-01 -2.96756198e-01 -3.34439802e-01 35 2.82996739e-01 -4.16420821e-01 3.38086002e-01 | 2.82996739e-01 -4.16420821e-01 3.38086002e-01 36 -2.77316186e-02 1.58609611e-01 -5.42984289e-02 | -2.77316186e-02 1.58609611e-01 -5.42984289e-02 37 8.16324434e-03 1.31932542e-02 -6.56913781e-02 | 8.16324434e-03 1.31932542e-02 -6.56913781e-02 38 2.23987240e-01 -1.09385793e-01 -2.40001099e-01 | 2.23987240e-01 -1.09385793e-01 -2.40001099e-01 39 8.10843546e-02 4.63640773e-02 -8.11321368e-02 | 8.10843546e-02 4.63640773e-02 -8.11321368e-02 40 -6.26181810e-01 6.52638304e-01 -6.08727370e-01 | -6.26181810e-01 6.52638304e-01 -6.08727370e-01 41 1.50390205e+00 5.57629473e-01 -1.36152041e+00 | 1.50390205e+00 5.57629473e-01 -1.36152041e+00 42 -5.54954921e-01 -1.14890391e+00 7.28143660e-01 | -5.54954921e-01 -1.14890391e+00 7.28143660e-01 43 -2.83614612e-01 3.97111898e-02 2.83969422e-01 | -2.83614612e-01 3.97111898e-02 2.83969422e-01 44 7.20707838e-01 9.63781770e-01 2.41733199e-01 | 7.20707838e-01 9.63781770e-01 2.41733199e-01 45 -7.62079215e-01 -9.04389698e-01 -2.56006562e-01 | -7.62079215e-01 -9.04389698e-01 -2.56006562e-01 46 -2.92071884e-01 4.80562131e-01 -3.25909527e-01 | -2.92071884e-01 4.80562131e-01 -3.25909527e-01 47 2.29814175e-01 5.98293637e-01 -3.98022555e-01 | 2.29814175e-01 5.98293637e-01 -3.98022555e-01 48 7.33083841e-01 -2.44461016e-01 -4.83781797e-01 | 7.33083841e-01 -2.44461016e-01 -4.83781797e-01 49 -1.91164327e-01 5.07836064e-01 2.29064951e-01 | -1.91164327e-01 5.07836064e-01 2.29064951e-01 50 -1.23354740e+00 4.41227956e-01 -4.88286915e-01 | -1.23354740e+00 4.41227956e-01 -4.88286915e-01 51 -1.33039772e-01 -1.22155775e-01 -1.11368158e-01 | -1.33039772e-01 -1.22155775e-01 -1.11368158e-01 52 1.28662152e+00 8.02581380e-01 1.80309523e+00 | 1.28662152e+00 8.02581380e-01 1.80309523e+00 53 -1.31362099e+00 -8.80383160e-01 -1.83009058e+00 | -1.31362099e+00 -8.80383160e-01 -1.83009058e+00 54 3.12200945e-01 -4.60165825e-01 -1.95834240e-01 | 3.12200945e-01 -4.60165825e-01 -1.95834240e-01 55 -5.92046957e-02 -5.24836063e-02 -7.67201227e-02 | -5.92046957e-02 -5.24836063e-02 -7.67201227e-02 56 6.60757382e-02 1.71532024e-01 1.42536562e-01 | 6.60757382e-02 1.71532024e-01 1.42536562e-01 57 -7.06095000e-01 1.46319568e+00 8.92241170e-01 | -7.06095000e-01 1.46319568e+00 8.92241170e-01 58 6.54041018e-01 4.53791473e-01 3.50409222e-01 | 6.54041018e-01 4.53791473e-01 3.50409222e-01 59 -6.74402665e-01 -4.73431803e-01 -3.71236025e-01 | -6.74402665e-01 -4.73431803e-01 -3.71236025e-01 60 -5.28801795e-02 -6.99650483e-01 6.93285913e-03 | -5.28801795e-02 -6.99650483e-01 6.93285913e-03 61 -1.73793312e-02 -1.36500257e-02 -1.94682621e-02 | -1.73793312e-02 -1.36500257e-02 -1.94682621e-02 62 5.34453446e-01 -1.64228812e+00 -1.07776614e+00 | 5.34453446e-01 -1.64228812e+00 -1.07776614e+00 63 -1.71463308e-03 -1.27462835e-02 -1.04074418e-02 | -1.71463308e-03 -1.27462835e-02 -1.04074418e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user15 (Configuration in file "config-user15.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [35, 34, 57, 4, 3, 20, 32, 25, 42, 52, 46, 17, 16, 26, 60, 24, 12, 11, 36, 30, 5, 28, 33, 45, 15, 7, 13, 61, 21, 62, 19, 47, 6, 22, 1, 0, 18, 48, 54, 50, 44, 59, 8, 51, 40, 23, 10, 31, 37, 53, 39, 43, 9, 49, 38, 58, 63, 2, 55, 41, 14, 27, 29, 56] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.225433488169199 V(r_1,...,r_N) = -7.225433488169206 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.53197275e-01 5.04540540e-01 2.04779581e-01 | 4.53197275e-01 5.04540540e-01 2.04779581e-01 1 -2.34567186e-01 -3.88306225e-01 -1.21744042e-01 | -2.34567186e-01 -3.88306225e-01 -1.21744042e-01 2 1.58312113e-01 2.81244735e-01 6.84765093e-01 | 1.58312113e-01 2.81244735e-01 6.84765093e-01 3 -2.56533249e-01 -4.10810775e-01 -4.61007299e-01 | -2.56533249e-01 -4.10810775e-01 -4.61007299e-01 4 -6.22254520e-02 9.99268968e-02 -7.03583377e-02 | -6.22254520e-02 9.99268968e-02 -7.03583377e-02 5 6.59995802e-01 4.87801023e-01 -8.88152239e-01 | 6.59995802e-01 4.87801023e-01 -8.88152239e-01 6 1.59999335e-01 2.02092892e-01 3.12478776e-01 | 1.59999335e-01 2.02092892e-01 3.12478776e-01 7 5.38005412e-01 -1.87268736e-01 -8.79711572e-02 | 5.38005412e-01 -1.87268736e-01 -8.79711572e-02 8 2.73770878e-01 1.06968855e-01 1.28318002e-01 | 2.73770878e-01 1.06968855e-01 1.28318002e-01 9 9.05387087e-02 1.55395337e-01 3.96242500e-02 | 9.05387087e-02 1.55395337e-01 3.96242500e-02 10 -3.50157454e-01 -3.22447217e-01 2.36567420e-01 | -3.50157454e-01 -3.22447217e-01 2.36567420e-01 11 -5.52632029e-01 1.33143507e-01 3.57967837e-01 | -5.52632029e-01 1.33143507e-01 3.57967837e-01 12 -1.66100189e-02 1.61551865e-01 -3.02234973e-01 | -1.66100189e-02 1.61551865e-01 -3.02234973e-01 13 -1.11228630e-01 5.99369091e-02 3.46653655e-02 | -1.11228630e-01 5.99369091e-02 3.46653655e-02 14 -5.75833152e-01 -6.48918776e-01 9.29307986e-01 | -5.75833152e-01 -6.48918776e-01 9.29307986e-01 15 4.15641653e-02 -6.90789364e-01 5.32440812e-01 | 4.15641653e-02 -6.90789364e-01 5.32440812e-01 16 9.88821366e-02 4.76465519e-02 3.48547904e-02 | 9.88821366e-02 4.76465519e-02 3.48547904e-02 17 2.35826216e-01 -4.44861253e-01 1.79191781e-01 | 2.35826216e-01 -4.44861253e-01 1.79191781e-01 18 -5.30813369e-03 -1.63316130e-01 3.14198929e-01 | -5.30813369e-03 -1.63316130e-01 3.14198929e-01 19 6.07863589e-02 -3.13847176e-01 1.64277808e-01 | 6.07863589e-02 -3.13847176e-01 1.64277808e-01 20 -1.41958274e-01 5.25656194e-01 -4.26505260e-01 | -1.41958274e-01 5.25656194e-01 -4.26505260e-01 21 5.40347774e-01 -4.43020314e-01 3.24952958e-01 | 5.40347774e-01 -4.43020314e-01 3.24952958e-01 22 6.01207323e-02 -2.17930414e-02 8.88083254e-03 | 6.01207323e-02 -2.17930414e-02 8.88083254e-03 23 2.28614269e-01 -2.01994698e-01 2.04526460e-01 | 2.28614269e-01 -2.01994698e-01 2.04526460e-01 24 2.92217631e-02 7.21111044e-02 9.16078308e-02 | 2.92217631e-02 7.21111044e-02 9.16078308e-02 25 -1.91926632e+00 6.87346922e-01 6.79225560e-01 | -1.91926632e+00 6.87346922e-01 6.79225560e-01 26 -5.39527418e-02 2.02638439e-02 1.04190874e-01 | -5.39527418e-02 2.02638439e-02 1.04190874e-01 27 -5.65996245e-02 -6.78055891e-02 -1.57971741e-02 | -5.65996245e-02 -6.78055891e-02 -1.57971741e-02 28 3.86929711e-01 -1.96342358e-01 -9.15879836e-02 | 3.86929711e-01 -1.96342358e-01 -9.15879836e-02 29 -1.02568525e-01 2.17623504e-02 2.01846596e-02 | -1.02568525e-01 2.17623504e-02 2.01846596e-02 30 1.81244680e+00 -5.41367973e-01 -9.54222756e-01 | 1.81244680e+00 -5.41367973e-01 -9.54222756e-01 31 2.63055692e-01 -3.42962653e-01 1.40987980e-01 | 2.63055692e-01 -3.42962653e-01 1.40987980e-01 32 1.65813312e-01 1.54969866e-01 2.47043334e-01 | 1.65813312e-01 1.54969866e-01 2.47043334e-01 33 2.21667798e-01 -3.91398509e-01 7.21911633e-02 | 2.21667798e-01 -3.91398509e-01 7.21911633e-02 34 -6.49440573e-01 1.25700961e-01 -1.89574585e-01 | -6.49440573e-01 1.25700961e-01 -1.89574585e-01 35 5.93775054e-01 -3.81604671e-01 5.84076207e-01 | 5.93775054e-01 -3.81604671e-01 5.84076207e-01 36 -3.80698015e-01 2.86609913e-01 -3.15990915e-01 | -3.80698015e-01 2.86609913e-01 -3.15990915e-01 37 6.31813614e-02 1.01391347e-01 -1.01750856e-01 | 6.31813614e-02 1.01391347e-01 -1.01750856e-01 38 7.98407067e-02 1.29845011e-02 1.39413400e-02 | 7.98407067e-02 1.29845011e-02 1.39413400e-02 39 -1.19945412e-02 2.51679078e-02 -1.04543427e-01 | -1.19945412e-02 2.51679078e-02 -1.04543427e-01 40 -2.43268515e-01 3.57826709e-01 -1.31340343e-01 | -2.43268515e-01 3.57826709e-01 -1.31340343e-01 41 1.77817702e-02 1.57391278e-01 -5.23302504e-02 | 1.77817702e-02 1.57391278e-01 -5.23302504e-02 42 -2.49169823e-01 7.80931921e-01 -5.32686840e-01 | -2.49169823e-01 7.80931921e-01 -5.32686840e-01 43 -1.70851448e-01 5.26542982e-02 6.30198773e-02 | -1.70851448e-01 5.26542982e-02 6.30198773e-02 44 8.34981111e-03 1.11171693e-01 -7.87713192e-04 | 8.34981111e-03 1.11171693e-01 -7.87713192e-04 45 -8.26175089e-02 -6.88924634e-02 -7.49645285e-02 | -8.26175089e-02 -6.88924634e-02 -7.49645285e-02 46 -5.44481673e-01 4.30033406e-01 -4.45394169e-01 | -5.44481673e-01 4.30033406e-01 -4.45394169e-01 47 -8.75157886e-02 -6.93824680e-02 -1.94653918e-01 | -8.75157886e-02 -6.93824680e-02 -1.94653918e-01 48 1.46776421e-01 -2.18862695e-01 -7.55400043e-02 | 1.46776421e-01 -2.18862695e-01 -7.55400043e-02 49 6.48744074e-01 -9.11862314e-01 1.46546679e-01 | 6.48744074e-01 -9.11862314e-01 1.46546679e-01 50 -1.42520421e-01 3.68564788e-01 1.02600128e-01 | -1.42520421e-01 3.68564788e-01 1.02600128e-01 51 -1.03673164e-01 -2.62076523e-01 -3.05802654e-01 | -1.03673164e-01 -2.62076523e-01 -3.05802654e-01 52 -7.47964030e-01 1.00525435e+00 -5.53223334e-02 | -7.47964030e-01 1.00525435e+00 -5.53223334e-02 53 1.58661105e-02 2.43476735e-02 -9.07037012e-02 | 1.58661105e-02 2.43476735e-02 -9.07037012e-02 54 2.41495522e-01 -1.18912072e-01 1.23602169e-02 | 2.41495522e-01 -1.18912072e-01 1.23602169e-02 55 -4.29845220e-02 -8.22988258e-02 -1.00961761e-01 | -4.29845220e-02 -8.22988258e-02 -1.00961761e-01 56 -1.62780510e-01 2.81365192e-01 -4.33479788e-01 | -1.62780510e-01 2.81365192e-01 -4.33479788e-01 57 1.76683918e-01 -2.02708033e-01 9.55233553e-02 | 1.76683918e-01 -2.02708033e-01 9.55233553e-02 58 -2.12061939e-01 2.59797086e-01 -1.45256377e-01 | -2.12061939e-01 2.59797086e-01 -1.45256377e-01 59 -3.35921649e-02 -3.45038909e-02 -2.84663821e-02 | -3.35921649e-02 -3.45038909e-02 -2.84663821e-02 60 -1.46380970e-01 1.29566219e-01 -2.06753026e-01 | -1.46380970e-01 1.29566219e-01 -2.06753026e-01 61 -2.15332773e-02 -7.18734030e-03 -2.42817141e-02 | -2.15332773e-02 -7.18734030e-03 -2.42817141e-02 62 -2.47015786e-03 -8.40323702e-02 -1.72253175e-02 | -2.47015786e-03 -8.40323702e-02 -1.72253175e-02 63 3.84882898e-03 -1.35441803e-02 -1.79060632e-02 | 3.84882898e-03 -1.35441803e-02 -1.79060632e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user16 (Configuration in file "config-user16.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 38, 10, 62, 47, 53, 12, 9, 37, 7, 2, 57, 6, 14, 13, 17, 56, 15, 52, 33, 46, 58, 60, 48, 41, 27, 61, 25, 32, 59, 42, 45, 28, 19, 49, 40, 43, 8, 1, 55, 35, 24, 30, 36, 50, 31, 20, 4, 23, 34, 44, 54, 18, 5, 51, 39, 16, 11, 21, 29, 22, 26, 3, 0] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -6.3501570130938525 V(r_1,...,r_N) = -6.350157013093854 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.06080531e+00 5.59762795e-01 1.17205588e+00 | 1.06080531e+00 5.59762795e-01 1.17205588e+00 1 -1.06341728e+00 -4.94990859e-01 -1.11775964e+00 | -1.06341728e+00 -4.94990859e-01 -1.11775964e+00 2 2.38791305e-02 7.02058905e-02 1.25327207e-01 | 2.38791305e-02 7.02058905e-02 1.25327207e-01 3 -1.22357814e-01 1.89757232e-02 1.30768022e-01 | -1.22357814e-01 1.89757232e-02 1.30768022e-01 4 3.13771889e-01 2.71720067e-01 2.28427939e-02 | 3.13771889e-01 2.71720067e-01 2.28427939e-02 5 -2.68806310e-01 -2.04369018e-01 1.80083142e-02 | -2.68806310e-01 -2.04369018e-01 1.80083142e-02 6 9.28830449e-02 9.96345967e-02 9.49264714e-02 | 9.28830449e-02 9.96345967e-02 9.49264714e-02 7 -4.97272184e-01 1.43855751e-01 6.55851790e-02 | -4.97272184e-01 1.43855751e-01 6.55851790e-02 8 1.94745732e-01 9.46290706e-02 1.13151777e-01 | 1.94745732e-01 9.46290706e-02 1.13151777e-01 9 1.06455592e+00 -8.89492427e-01 1.02454141e+00 | 1.06455592e+00 -8.89492427e-01 1.02454141e+00 10 8.94495914e-02 2.30946314e-04 1.34920337e-01 | 8.94495914e-02 2.30946314e-04 1.34920337e-01 11 -1.41446915e-01 -3.30542696e-03 -7.42243029e-02 | -1.41446915e-01 -3.30542696e-03 -7.42243029e-02 12 -1.09286382e+00 1.19796300e+00 -6.93949674e-01 | -1.09286382e+00 1.19796300e+00 -6.93949674e-01 13 -2.84744524e-01 -1.55888574e-01 -2.55847132e-01 | -2.84744524e-01 -1.55888574e-01 -2.55847132e-01 14 -2.64881464e-02 3.57476855e-01 1.23002273e-01 | -2.64881464e-02 3.57476855e-01 1.23002273e-01 15 5.62251624e-02 -5.44744778e-02 -1.00264700e-01 | 5.62251624e-02 -5.44744778e-02 -1.00264700e-01 16 5.98447800e-02 5.21843067e-03 2.01711245e-02 | 5.98447800e-02 5.21843067e-03 2.01711245e-02 17 4.42164001e-02 -6.83847123e-02 4.25151558e-02 | 4.42164001e-02 -6.83847123e-02 4.25151558e-02 18 1.61525227e-02 -1.32725517e-02 6.81464776e-02 | 1.61525227e-02 -1.32725517e-02 6.81464776e-02 19 5.75287600e-01 -8.68840400e-01 4.27668129e-01 | 5.75287600e-01 -8.68840400e-01 4.27668129e-01 20 2.36165413e-01 -9.55559559e-02 -2.09350341e-01 | 2.36165413e-01 -9.55559559e-02 -2.09350341e-01 21 1.20343317e-01 3.41087385e-01 -2.61990145e-01 | 1.20343317e-01 3.41087385e-01 -2.61990145e-01 22 7.26346593e-02 6.56207180e-02 1.89950959e-02 | 7.26346593e-02 6.56207180e-02 1.89950959e-02 23 -3.62462161e-02 -1.04691593e-01 -2.57355247e-03 | -3.62462161e-02 -1.04691593e-01 -2.57355247e-03 24 -3.57635021e-02 -5.74564156e-02 1.15264329e-01 | -3.57635021e-02 -5.74564156e-02 1.15264329e-01 25 -2.30675013e-02 -3.22030697e-02 1.99770057e-02 | -2.30675013e-02 -3.22030697e-02 1.99770057e-02 26 2.71369579e-01 1.25549425e-01 2.34397049e-01 | 2.71369579e-01 1.25549425e-01 2.34397049e-01 27 -3.22836285e-01 -1.81791660e-01 -1.47354213e-01 | -3.22836285e-01 -1.81791660e-01 -1.47354213e-01 28 -1.61438184e-01 7.87633526e-02 1.49393607e-01 | -1.61438184e-01 7.87633526e-02 1.49393607e-01 29 -2.19055764e-01 2.59193409e-02 -4.25950273e-02 | -2.19055764e-01 2.59193409e-02 -4.25950273e-02 30 -6.25419423e-01 4.24973234e-01 -1.89752017e-01 | -6.25419423e-01 4.24973234e-01 -1.89752017e-01 31 1.64764688e-01 -3.49211328e-01 1.22736705e-01 | 1.64764688e-01 -3.49211328e-01 1.22736705e-01 32 2.87389239e-01 7.33062459e-01 3.49121671e-01 | 2.87389239e-01 7.33062459e-01 3.49121671e-01 33 -1.93796475e-01 -4.78423986e-01 -4.53439715e-01 | -1.93796475e-01 -4.78423986e-01 -4.53439715e-01 34 -1.99264390e-01 -9.17235375e-02 1.32062512e-01 | -1.99264390e-01 -9.17235375e-02 1.32062512e-01 35 4.88894928e-01 -3.05937468e-01 2.81463677e-01 | 4.88894928e-01 -3.05937468e-01 2.81463677e-01 36 2.72859407e-02 5.20780689e-02 -4.14897186e-02 | 2.72859407e-02 5.20780689e-02 -4.14897186e-02 37 -4.27409851e-03 9.22992966e-03 -5.91565863e-02 | -4.27409851e-03 9.22992966e-03 -5.91565863e-02 38 1.32248393e-01 -3.31440547e-02 -6.57674437e-02 | 1.32248393e-01 -3.31440547e-02 -6.57674437e-02 39 9.93190783e-03 -1.41503128e-02 -4.90433499e-02 | 9.93190783e-03 -1.41503128e-02 -4.90433499e-02 40 8.20354964e-02 7.15578249e-02 2.82869975e-02 | 8.20354964e-02 7.15578249e-02 2.82869975e-02 41 1.33418805e-01 -1.14635287e-01 4.36266296e-01 | 1.33418805e-01 -1.14635287e-01 4.36266296e-01 42 2.63868691e-01 -1.43233281e-02 3.87846989e-03 | 2.63868691e-01 -1.43233281e-02 3.87846989e-03 43 -2.44853298e-01 -1.08569058e-01 -1.57197453e-01 | -2.44853298e-01 -1.08569058e-01 -1.57197453e-01 44 -1.54302708e-01 1.96506712e-01 -4.33085266e-01 | -1.54302708e-01 1.96506712e-01 -4.33085266e-01 45 -1.56101648e-01 -3.13543668e-02 -6.32264089e-02 | -1.56101648e-01 -3.13543668e-02 -6.32264089e-02 46 -4.35301014e-01 2.81397025e-01 -2.65057735e-01 | -4.35301014e-01 2.81397025e-01 -2.65057735e-01 47 2.36187580e-02 9.18790649e-02 -1.11575334e-01 | 2.36187580e-02 9.18790649e-02 -1.11575334e-01 48 5.41447329e-01 -3.47888352e-01 -1.72570455e-01 | 5.41447329e-01 -3.47888352e-01 -1.72570455e-01 49 2.68722105e-01 -3.75737871e-01 2.31632969e-01 | 2.68722105e-01 -3.75737871e-01 2.31632969e-01 50 1.11382005e-02 -4.49852078e-03 -1.82936232e-02 | 1.11382005e-02 -4.49852078e-03 -1.82936232e-02 51 4.17174463e-02 -1.22928460e-01 5.63289995e-02 | 4.17174463e-02 -1.22928460e-01 5.63289995e-02 52 -3.00023268e-01 4.23498530e-01 -9.50475920e-02 | -3.00023268e-01 4.23498530e-01 -9.50475920e-02 53 8.27847323e-02 1.52303438e-01 -1.59190725e-01 | 8.27847323e-02 1.52303438e-01 -1.59190725e-01 54 4.61919779e-01 2.47903092e-01 1.70147275e-01 | 4.61919779e-01 2.47903092e-01 1.70147275e-01 55 -3.51840438e-01 -3.25856214e-01 -2.83066931e-01 | -3.51840438e-01 -3.25856214e-01 -2.83066931e-01 56 4.35750739e-01 2.20584981e-01 1.84888773e-01 | 4.35750739e-01 2.20584981e-01 1.84888773e-01 57 -3.41825203e-01 -3.56396936e-01 -4.03598518e-01 | -3.41825203e-01 -3.56396936e-01 -4.03598518e-01 58 -1.22181263e-01 1.61459100e-01 -1.68664374e-01 | -1.22181263e-01 1.61459100e-01 -1.68664374e-01 59 -1.47961184e-02 -2.13594562e-02 -8.68883020e-03 | -1.47961184e-02 -2.13594562e-02 -8.68883020e-03 60 4.94102903e-01 7.91021801e-01 2.99998990e-01 | 4.94102903e-01 7.91021801e-01 2.99998990e-01 61 -6.19247481e-01 -9.04012022e-01 -3.32028437e-01 | -6.19247481e-01 -9.04012022e-01 -3.32028437e-01 62 -1.47189561e-01 -4.48472368e-02 6.48347602e-02 | -1.47189561e-01 -4.48472368e-02 6.48347602e-02 63 -3.71492941e-02 -4.43536708e-02 -4.74564866e-02 | -3.71492941e-02 -4.43536708e-02 -4.74564866e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user17 (Configuration in file "config-user17.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [53, 22, 60, 48, 39, 24, 19, 20, 26, 14, 37, 43, 36, 58, 9, 42, 34, 49, 44, 6, 7, 27, 1, 31, 5, 54, 8, 21, 59, 61, 45, 23, 35, 56, 16, 32, 12, 10, 41, 4, 47, 38, 15, 11, 18, 30, 63, 40, 3, 17, 51, 50, 55, 0, 25, 52, 33, 62, 13, 28, 2, 29, 57, 46] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -8.25943498221344 V(r_1,...,r_N) = -8.259434982213445 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.60006372e-02 7.32259358e-02 3.33963945e-02 | 8.60006372e-02 7.32259358e-02 3.33963945e-02 1 1.31860814e-01 -8.89548756e-02 1.67652589e-01 | 1.31860814e-01 -8.89548756e-02 1.67652589e-01 2 8.42246667e-01 2.51292653e-01 1.27773487e+00 | 8.42246667e-01 2.51292653e-01 1.27773487e+00 3 -8.55193060e-01 -3.68237839e-01 -9.89231332e-01 | -8.55193060e-01 -3.68237839e-01 -9.89231332e-01 4 -1.29992004e-01 1.84121255e-01 -1.54639162e-01 | -1.29992004e-01 1.84121255e-01 -1.54639162e-01 5 4.33892507e-01 8.16099691e-01 -8.78308588e-01 | 4.33892507e-01 8.16099691e-01 -8.78308588e-01 6 7.60541153e-02 -3.24095471e-03 9.36666302e-03 | 7.60541153e-02 -3.24095471e-03 9.36666302e-03 7 -2.84526007e-01 4.44634534e-01 1.60782439e-01 | -2.84526007e-01 4.44634534e-01 1.60782439e-01 8 5.97753200e-01 4.19930002e-01 3.40694532e-01 | 5.97753200e-01 4.19930002e-01 3.40694532e-01 9 -5.87876691e-01 -3.93120441e-01 -3.02950266e-01 | -5.87876691e-01 -3.93120441e-01 -3.02950266e-01 10 5.24340028e-02 3.89800946e-02 1.78318452e-01 | 5.24340028e-02 3.89800946e-02 1.78318452e-01 11 -4.41698768e-01 3.88454928e-01 5.78629416e-04 | -4.41698768e-01 3.88454928e-01 5.78629416e-04 12 -7.41453524e-03 6.65539668e-02 4.12592012e-02 | -7.41453524e-03 6.65539668e-02 4.12592012e-02 13 -3.35654676e-01 6.00590988e-02 -4.49780376e-02 | -3.35654676e-01 6.00590988e-02 -4.49780376e-02 14 -5.53175781e-01 -7.53743233e-01 7.85148956e-01 | -5.53175781e-01 -7.53743233e-01 7.85148956e-01 15 -4.88840929e-03 -9.32628888e-02 2.98185978e-02 | -4.88840929e-03 -9.32628888e-02 2.98185978e-02 16 1.80994684e-02 8.76694068e-03 2.23315612e-02 | 1.80994684e-02 8.76694068e-03 2.23315612e-02 17 -2.27421209e-01 2.89154457e-01 4.05176826e-01 | -2.27421209e-01 2.89154457e-01 4.05176826e-01 18 -7.76645569e-02 -2.66990328e-02 1.75137108e-01 | -7.76645569e-02 -2.66990328e-02 1.75137108e-01 19 -5.14524583e-02 -1.02728298e-01 -1.16956188e-02 | -5.14524583e-02 -1.02728298e-01 -1.16956188e-02 20 -1.32788148e-03 -9.15387452e-03 -9.40754803e-02 | -1.32788148e-03 -9.15387452e-03 -9.40754803e-02 21 9.54124179e-02 1.33711037e-02 -7.03033862e-02 | 9.54124179e-02 1.33711037e-02 -7.03033862e-02 22 5.26727665e-01 -1.04806485e-01 -4.26316620e-01 | 5.26727665e-01 -1.04806485e-01 -4.26316620e-01 23 -5.95448596e-02 -2.26747855e-01 -5.33512948e-02 | -5.95448596e-02 -2.26747855e-01 -5.33512948e-02 24 8.63446182e-02 2.35759084e-01 2.29177170e-01 | 8.63446182e-02 2.35759084e-01 2.29177170e-01 25 -8.09465283e-01 7.01679486e-01 9.94313759e-01 | -8.09465283e-01 7.01679486e-01 9.94313759e-01 26 5.79302809e-01 -9.48319265e-03 4.15487005e-01 | 5.79302809e-01 -9.48319265e-03 4.15487005e-01 27 -6.13735064e-01 -5.31035205e-02 -3.72268870e-01 | -6.13735064e-01 -5.31035205e-02 -3.72268870e-01 28 4.26422267e-01 -2.01026339e-01 -2.91171732e-02 | 4.26422267e-01 -2.01026339e-01 -2.91171732e-02 29 -1.36519034e-01 -1.90414462e-01 -1.44599424e-01 | -1.36519034e-01 -1.90414462e-01 -1.44599424e-01 30 6.50176851e-01 -9.34263982e-01 -1.08872627e+00 | 6.50176851e-01 -9.34263982e-01 -1.08872627e+00 31 4.61638792e-01 -5.63666445e-01 2.49636391e-01 | 4.61638792e-01 -5.63666445e-01 2.49636391e-01 32 1.98370689e-02 5.83790096e-02 3.55717515e-02 | 1.98370689e-02 5.83790096e-02 3.55717515e-02 33 5.96907765e-02 7.33985715e-03 -5.63480268e-02 | 5.96907765e-02 7.33985715e-03 -5.63480268e-02 34 3.66459485e-02 6.65299118e-02 8.07734846e-02 | 3.66459485e-02 6.65299118e-02 8.07734846e-02 35 -3.23554630e-02 -7.95238870e-02 -9.10670531e-02 | -3.23554630e-02 -7.95238870e-02 -9.10670531e-02 36 2.10789152e-03 2.90762508e-02 -1.48225465e-02 | 2.10789152e-03 2.90762508e-02 -1.48225465e-02 37 1.29534826e+00 8.11201431e-01 -1.79072947e+00 | 1.29534826e+00 8.11201431e-01 -1.79072947e+00 38 8.29157575e-02 2.34688954e-02 -6.26807492e-03 | 8.29157575e-02 2.34688954e-02 -6.26807492e-03 39 6.10627642e-02 2.98552524e-02 -7.33461400e-02 | 6.10627642e-02 2.98552524e-02 -7.33461400e-02 40 -3.09888041e-02 1.18679095e-01 -5.28861149e-02 | -3.09888041e-02 1.18679095e-01 -5.28861149e-02 41 -6.12901779e-01 2.13655341e-01 5.02331475e-01 | -6.12901779e-01 2.13655341e-01 5.02331475e-01 42 2.27296496e-01 2.17531763e-02 4.53117559e-03 | 2.27296496e-01 2.17531763e-02 4.53117559e-03 43 -3.78255334e-01 6.75136864e-02 3.94395526e-01 | -3.78255334e-01 6.75136864e-02 3.94395526e-01 44 8.11879355e-03 1.40499208e-01 7.05025181e-02 | 8.11879355e-03 1.40499208e-01 7.05025181e-02 45 -7.39963107e-02 -6.93191712e-02 -1.04773051e-01 | -7.39963107e-02 -6.93191712e-02 -1.04773051e-01 46 -6.40490184e-01 -1.01514789e+00 1.20930331e+00 | -6.40490184e-01 -1.01514789e+00 1.20930331e+00 47 -1.04420920e+00 -4.60865195e-01 5.00971726e-01 | -1.04420920e+00 -4.60865195e-01 5.00971726e-01 48 3.41263777e-01 -4.61399516e-01 -1.77205162e-01 | 3.41263777e-01 -4.61399516e-01 -1.77205162e-01 49 -1.14402837e-02 1.47786131e-01 3.74342908e-02 | -1.14402837e-02 1.47786131e-01 3.74342908e-02 50 1.23754974e-01 2.20083198e-02 8.56709458e-02 | 1.23754974e-01 2.20083198e-02 8.56709458e-02 51 2.34757772e-01 -4.16385086e-01 1.68626737e-01 | 2.34757772e-01 -4.16385086e-01 1.68626737e-01 52 7.77391452e-01 9.23374325e-01 2.68211465e-02 | 7.77391452e-01 9.23374325e-01 2.68211465e-02 53 -8.50802248e-01 -9.58115790e-01 -5.62612301e-02 | -8.50802248e-01 -9.58115790e-01 -5.62612301e-02 54 2.51196037e-01 2.52112502e-02 9.17359043e-02 | 2.51196037e-01 2.52112502e-02 9.17359043e-02 55 -1.82307589e-01 -1.73077434e-01 -1.96878644e-01 | -1.82307589e-01 -1.73077434e-01 -1.96878644e-01 56 2.88394606e-01 1.19135722e-01 3.14482071e-01 | 2.88394606e-01 1.19135722e-01 3.14482071e-01 57 -3.93999245e-01 2.37585670e-02 -2.42866008e-01 | -3.93999245e-01 2.37585670e-02 -2.42866008e-01 58 -5.37609809e-01 4.33326008e-01 -1.72635520e-01 | -5.37609809e-01 4.33326008e-01 -1.72635520e-01 59 -2.78036387e-02 -2.67169136e-02 -3.03597610e-03 | -2.78036387e-02 -2.67169136e-02 -3.03597610e-03 60 1.49821485e+00 6.54091380e-01 -8.49451235e-01 | 1.49821485e+00 6.54091380e-01 -8.49451235e-01 61 -1.33231738e-01 -2.51589289e-01 -9.64525618e-02 | -1.33231738e-01 -2.51589289e-01 -9.64525618e-02 62 3.57326629e-02 5.35834254e-01 2.56557268e-01 | 3.57326629e-02 5.35834254e-01 2.56557268e-01 63 -2.80154814e-01 -4.29766415e-01 -6.50132135e-01 | -2.80154814e-01 -4.29766415e-01 -6.50132135e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user18 (Configuration in file "config-user18.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [10, 24, 8, 12, 42, 44, 30, 46, 2, 41, 0, 45, 3, 32, 56, 47, 26, 51, 19, 18, 53, 54, 29, 62, 1, 58, 16, 37, 38, 22, 6, 39, 13, 35, 43, 33, 40, 27, 28, 31, 36, 9, 4, 34, 5, 11, 7, 15, 57, 60, 59, 17, 63, 20, 21, 61, 14, 48, 25, 50, 49, 55, 23, 52] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.308091068005138 V(r_1,...,r_N) = -7.308091068005133 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.27809797e-01 8.91835693e-01 3.57009490e-01 | 4.27809797e-01 8.91835693e-01 3.57009490e-01 1 4.85008611e-01 -6.60949470e-01 -4.16557229e-01 | 4.85008611e-01 -6.60949470e-01 -4.16557229e-01 2 -9.81619865e-01 -1.01785838e-01 4.19481710e-01 | -9.81619865e-01 -1.01785838e-01 4.19481710e-01 3 -2.71780100e-02 -7.14254238e-02 1.43619072e-02 | -2.71780100e-02 -7.14254238e-02 1.43619072e-02 4 -5.25996038e-02 9.15732641e-02 -9.45466507e-02 | -5.25996038e-02 9.15732641e-02 -9.45466507e-02 5 -3.02865444e-02 3.07709985e-02 2.76179167e-01 | -3.02865444e-02 3.07709985e-02 2.76179167e-01 6 2.51738554e-01 -8.45772019e-02 -1.68843595e-01 | 2.51738554e-01 -8.45772019e-02 -1.68843595e-01 7 2.06925691e-01 4.06626172e-01 -6.02715506e-01 | 2.06925691e-01 4.06626172e-01 -6.02715506e-01 8 7.80936462e-02 8.24423987e-02 5.88028938e-02 | 7.80936462e-02 8.24423987e-02 5.88028938e-02 9 1.38123406e+00 6.97618818e-01 -5.51696734e-01 | 1.38123406e+00 6.97618818e-01 -5.51696734e-01 10 -1.51400370e+00 -5.71214000e-01 7.41754302e-01 | -1.51400370e+00 -5.71214000e-01 7.41754302e-01 11 -8.93706177e-02 -9.09267614e-02 -2.02318453e-03 | -8.93706177e-02 -9.09267614e-02 -2.02318453e-03 12 -2.79333995e-02 1.01694399e-01 -5.60850575e-02 | -2.79333995e-02 1.01694399e-01 -5.60850575e-02 13 -6.98954704e-02 1.55516757e-02 6.28132289e-02 | -6.98954704e-02 1.55516757e-02 6.28132289e-02 14 2.52134451e-02 -4.66256048e-02 -6.88826619e-02 | 2.52134451e-02 -4.66256048e-02 -6.88826619e-02 15 5.81857126e-01 1.68065986e+00 -9.77795312e-01 | 5.81857126e-01 1.68065986e+00 -9.77795312e-01 16 9.73285229e-01 5.00147707e-01 3.19724899e-01 | 9.73285229e-01 5.00147707e-01 3.19724899e-01 17 -9.16335910e-01 -4.90299802e-01 -2.58668764e-01 | -9.16335910e-01 -4.90299802e-01 -2.58668764e-01 18 1.11897521e+00 1.15666796e+00 1.21305804e+00 | 1.11897521e+00 1.15666796e+00 1.21305804e+00 19 -1.14466908e+00 -1.19540104e+00 -1.18325842e+00 | -1.14466908e+00 -1.19540104e+00 -1.18325842e+00 20 -4.56464585e-02 -2.77863066e-01 6.60921153e-01 | -4.56464585e-02 -2.77863066e-01 6.60921153e-01 21 -5.85574956e-02 -1.06464334e-01 -3.44186515e-02 | -5.85574956e-02 -1.06464334e-01 -3.44186515e-02 22 3.99961141e-02 -1.53921812e-02 4.06993029e-02 | 3.99961141e-02 -1.53921812e-02 4.06993029e-02 23 -7.90460320e-03 -3.04387836e-02 -4.25167116e-02 | -7.90460320e-03 -3.04387836e-02 -4.25167116e-02 24 1.75020881e-01 1.45802581e-01 8.00033276e-02 | 1.75020881e-01 1.45802581e-01 8.00033276e-02 25 -4.90650123e-02 -1.04340297e-01 -7.85138127e-02 | -4.90650123e-02 -1.04340297e-01 -7.85138127e-02 26 -1.19538986e-01 -5.03462869e-02 1.21642002e-01 | -1.19538986e-01 -5.03462869e-02 1.21642002e-01 27 -1.78284402e-02 -4.10263429e-02 -3.16159811e-02 | -1.78284402e-02 -4.10263429e-02 -3.16159811e-02 28 -9.94665909e-01 -1.39876170e+00 1.32977883e+00 | -9.94665909e-01 -1.39876170e+00 1.32977883e+00 29 -8.07264114e-02 -2.95923105e-03 1.98016021e-02 | -8.07264114e-02 -2.95923105e-03 1.98016021e-02 30 -1.35625257e-02 -2.88625328e-02 4.95134993e-02 | -1.35625257e-02 -2.88625328e-02 4.95134993e-02 31 7.34102774e-02 -1.67541023e-01 1.27237712e-01 | 7.34102774e-02 -1.67541023e-01 1.27237712e-01 32 9.29417881e-01 6.01978296e-01 3.24746960e-01 | 9.29417881e-01 6.01978296e-01 3.24746960e-01 33 -8.59527389e-01 -5.89201042e-01 -2.67680335e-01 | -8.59527389e-01 -5.89201042e-01 -2.67680335e-01 34 1.84122701e-01 4.31272505e-01 1.46451238e-01 | 1.84122701e-01 4.31272505e-01 1.46451238e-01 35 -1.10380529e-01 -5.23702954e-01 -2.82553483e-01 | -1.10380529e-01 -5.23702954e-01 -2.82553483e-01 36 -3.16828473e-02 5.87204976e-02 -4.77521454e-02 | -3.16828473e-02 5.87204976e-02 -4.77521454e-02 37 2.43716264e-01 2.73278769e-01 -2.37987335e-01 | 2.43716264e-01 2.73278769e-01 -2.37987335e-01 38 2.91901492e-02 1.05676660e-01 9.67712577e-02 | 2.91901492e-02 1.05676660e-01 9.67712577e-02 39 7.18345499e-03 -1.25950209e-01 -1.44246158e-01 | 7.18345499e-03 -1.25950209e-01 -1.44246158e-01 40 -7.23584201e-02 1.50199836e-01 -1.26699711e-01 | -7.23584201e-02 1.50199836e-01 -1.26699711e-01 41 3.22148738e-01 5.82794187e-02 -9.77287677e-02 | 3.22148738e-01 5.82794187e-02 -9.77287677e-02 42 -6.66660890e-02 4.43036506e-02 3.48534121e-01 | -6.66660890e-02 4.43036506e-02 3.48534121e-01 43 -3.58493337e-01 -8.69712810e-02 -2.57239518e-02 | -3.58493337e-01 -8.69712810e-02 -2.57239518e-02 44 8.43100236e-03 2.90821218e-01 1.90450845e-02 | 8.43100236e-03 2.90821218e-01 1.90450845e-02 45 -1.09043977e-01 -1.24950671e-01 -1.53206517e-01 | -1.09043977e-01 -1.24950671e-01 -1.53206517e-01 46 1.26237259e-01 1.00627906e-03 7.64611476e-01 | 1.26237259e-01 1.00627906e-03 7.64611476e-01 47 -3.34547958e-01 -2.79474707e-01 -6.22350905e-01 | -3.34547958e-01 -2.79474707e-01 -6.22350905e-01 48 1.01205884e-01 -2.19070519e-02 -3.44351930e-03 | 1.01205884e-01 -2.19070519e-02 -3.44351930e-03 49 4.77203413e-02 8.15688171e-02 -2.09200289e-02 | 4.77203413e-02 8.15688171e-02 -2.09200289e-02 50 -4.29284265e-02 -5.97151734e-02 -1.78628314e-02 | -4.29284265e-02 -5.97151734e-02 -1.78628314e-02 51 -2.96706937e-02 -7.83726001e-02 1.35211540e-02 | -2.96706937e-02 -7.83726001e-02 1.35211540e-02 52 1.26226796e+00 1.32609843e+00 7.58357312e-01 | 1.26226796e+00 1.32609843e+00 7.58357312e-01 53 -1.22061473e+00 -1.28406002e+00 -8.65591528e-01 | -1.22061473e+00 -1.28406002e+00 -8.65591528e-01 54 7.15620260e-02 -5.53689487e-02 -2.77023224e-02 | 7.15620260e-02 -5.53689487e-02 -2.77023224e-02 55 2.57446762e-02 -1.23846629e-02 -3.53921765e-02 | 2.57446762e-02 -1.23846629e-02 -3.53921765e-02 56 3.88096503e-01 -2.55336810e-01 -3.86642373e-01 | 3.88096503e-01 -2.55336810e-01 -3.86642373e-01 57 6.72896617e-02 9.94020122e-02 -7.38079131e-02 | 6.72896617e-02 9.94020122e-02 -7.38079131e-02 58 -1.49192011e-01 -5.59238510e-02 -8.82877287e-02 | -1.49192011e-01 -5.59238510e-02 -8.82877287e-02 59 -3.59394946e-02 -2.64277113e-02 -1.96729525e-02 | -3.59394946e-02 -2.64277113e-02 -1.96729525e-02 60 1.55560877e-01 -1.14265949e-02 -9.00925563e-02 | 1.55560877e-01 -1.14265949e-02 -9.00925563e-02 61 -7.16896731e-02 -1.10715751e-01 -1.12357696e-01 | -7.16896731e-02 -1.10715751e-01 -1.12357696e-01 62 6.83429087e-02 2.09513649e-01 6.31711762e-02 | 6.83429087e-02 2.09513649e-01 6.31711762e-02 63 -1.22683314e-01 -2.94420609e-01 -1.12151643e-01 | -1.22683314e-01 -2.94420609e-01 -1.12151643e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user19 (Configuration in file "config-user19.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [42, 19, 38, 60, 56, 26, 25, 35, 21, 29, 11, 10, 30, 36, 46, 58, 44, 28, 22, 1, 62, 8, 18, 32, 41, 6, 5, 57, 17, 9, 12, 53, 23, 63, 51, 7, 13, 49, 2, 55, 47, 24, 0, 52, 16, 50, 14, 40, 61, 37, 45, 34, 43, 31, 59, 39, 4, 27, 15, 54, 3, 48, 20, 33] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -7.076766277394518 V(r_1,...,r_N) = -7.076766277394526 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.59972656e-02 5.66166682e-02 4.27837893e-02 | 5.59972656e-02 5.66166682e-02 4.27837893e-02 1 9.77202433e-01 1.48107584e+00 -1.50976418e+00 | 9.77202433e-01 1.48107584e+00 -1.50976418e+00 2 -9.84489878e-01 -1.51639472e+00 1.53333877e+00 | -9.84489878e-01 -1.51639472e+00 1.53333877e+00 3 8.45891241e-02 5.44250676e-02 2.11538369e-02 | 8.45891241e-02 5.44250676e-02 2.11538369e-02 4 9.02529174e-03 4.50357136e-02 -2.45231284e-02 | 9.02529174e-03 4.50357136e-02 -2.45231284e-02 5 -9.14380086e-01 5.64453228e-01 6.29811430e-01 | -9.14380086e-01 5.64453228e-01 6.29811430e-01 6 7.38367804e-02 2.93800517e-02 5.43336127e-02 | 7.38367804e-02 2.93800517e-02 5.43336127e-02 7 5.72865482e-02 -6.77887972e-02 -5.46749405e-02 | 5.72865482e-02 -6.77887972e-02 -5.46749405e-02 8 2.14130064e-02 4.66639760e-02 6.80438389e-02 | 2.14130064e-02 4.66639760e-02 6.80438389e-02 9 -4.29782417e-02 1.22626296e-01 -2.02225539e-02 | -4.29782417e-02 1.22626296e-01 -2.02225539e-02 10 -7.20458582e-02 -9.04055275e-02 1.59550029e-01 | -7.20458582e-02 -9.04055275e-02 1.59550029e-01 11 -2.48480853e-01 1.00329652e-01 1.06684359e-01 | -2.48480853e-01 1.00329652e-01 1.06684359e-01 12 -3.32699095e-02 6.87696786e-02 -4.35631923e-03 | -3.32699095e-02 6.87696786e-02 -4.35631923e-03 13 -6.83501186e-02 8.65634230e-02 2.20996594e-02 | -6.83501186e-02 8.65634230e-02 2.20996594e-02 14 6.42980520e-02 -6.95430713e-02 3.66062415e-02 | 6.42980520e-02 -6.95430713e-02 3.66062415e-02 15 8.64662905e-01 2.17391154e-01 -1.95228516e-01 | 8.64662905e-01 2.17391154e-01 -1.95228516e-01 16 9.77392040e-02 1.17023406e-01 1.08803109e-01 | 9.77392040e-02 1.17023406e-01 1.08803109e-01 17 1.91671734e-01 -3.80140668e-01 2.04851399e-01 | 1.91671734e-01 -3.80140668e-01 2.04851399e-01 18 -3.32443007e-02 -3.63541727e-02 6.15756523e-02 | -3.32443007e-02 -3.63541727e-02 6.15756523e-02 19 4.35768603e-03 -4.17099816e-02 1.68637068e-02 | 4.35768603e-03 -4.17099816e-02 1.68637068e-02 20 -2.46346844e-01 4.02891197e-01 -1.87959729e-01 | -2.46346844e-01 4.02891197e-01 -1.87959729e-01 21 1.65654496e-01 -8.30496403e-02 1.79773686e-01 | 1.65654496e-01 -8.30496403e-02 1.79773686e-01 22 1.10104578e-01 -6.52025998e-02 -5.70096346e-02 | 1.10104578e-01 -6.52025998e-02 -5.70096346e-02 23 1.29400538e-02 -6.02146889e-02 3.28949471e-02 | 1.29400538e-02 -6.02146889e-02 3.28949471e-02 24 4.64567533e-01 1.04546952e+00 1.71835197e+00 | 4.64567533e-01 1.04546952e+00 1.71835197e+00 25 -5.56748037e-01 -1.07045414e+00 -1.52341619e+00 | -5.56748037e-01 -1.07045414e+00 -1.52341619e+00 26 7.61726939e-02 6.98510439e-02 9.21854942e-02 | 7.61726939e-02 6.98510439e-02 9.21854942e-02 27 -1.10999957e-01 -9.47348445e-02 -6.90186462e-02 | -1.10999957e-01 -9.47348445e-02 -6.90186462e-02 28 1.25713265e-02 -6.26667412e-01 4.32404752e-01 | 1.25713265e-02 -6.26667412e-01 4.32404752e-01 29 -7.55734745e-02 -5.29823088e-02 -1.03854916e-02 | -7.55734745e-02 -5.29823088e-02 -1.03854916e-02 30 2.15069186e-01 3.79804066e-01 1.43514826e-01 | 2.15069186e-01 3.79804066e-01 1.43514826e-01 31 -1.77200232e-01 -5.10019626e-01 -2.50619206e-01 | -1.77200232e-01 -5.10019626e-01 -2.50619206e-01 32 3.28128185e-02 3.24242322e-02 2.00936787e-02 | 3.28128185e-02 3.24242322e-02 2.00936787e-02 33 4.31935085e-03 2.72226284e-02 1.19819672e-02 | 4.31935085e-03 2.72226284e-02 1.19819672e-02 34 9.92257553e-01 -5.54449980e-01 -6.63310441e-01 | 9.92257553e-01 -5.54449980e-01 -6.63310441e-01 35 -4.40230538e-01 4.82233592e-01 4.58135627e-01 | -4.40230538e-01 4.82233592e-01 4.58135627e-01 36 2.79977509e-02 5.07583479e-02 -2.77503202e-02 | 2.79977509e-02 5.07583479e-02 -2.77503202e-02 37 -2.82876170e-02 1.24700875e-02 -7.16357221e-02 | -2.82876170e-02 1.24700875e-02 -7.16357221e-02 38 3.46815150e-01 5.30286980e-01 1.47874193e+00 | 3.46815150e-01 5.30286980e-01 1.47874193e+00 39 -3.15496470e-01 -5.43511337e-01 -1.50133680e+00 | -3.15496470e-01 -5.43511337e-01 -1.50133680e+00 40 -3.62930468e-02 1.21892589e-01 -4.18184513e-02 | -3.62930468e-02 1.21892589e-01 -4.18184513e-02 41 2.40438305e-01 -5.79135811e-01 4.12366902e-01 | 2.40438305e-01 -5.79135811e-01 4.12366902e-01 42 -6.76706451e-01 2.90720119e-01 -3.44517982e-01 | -6.76706451e-01 2.90720119e-01 -3.44517982e-01 43 -6.14563148e-02 -2.12028885e-02 -4.38855955e-02 | -6.14563148e-02 -2.12028885e-02 -4.38855955e-02 44 -2.32676234e-01 6.55046935e-01 -4.04367460e-01 | -2.32676234e-01 6.55046935e-01 -4.04367460e-01 45 -2.88112903e-02 -2.21924559e-02 -5.90915181e-02 | -2.88112903e-02 -2.21924559e-02 -5.90915181e-02 46 6.76185198e-02 1.75701640e-01 1.03315133e-01 | 6.76185198e-02 1.75701640e-01 1.03315133e-01 47 -1.11863818e-01 -9.66963176e-02 -1.58870874e-01 | -1.11863818e-01 -9.66963176e-02 -1.58870874e-01 48 1.06919644e-01 1.35250521e-01 1.71851128e-01 | 1.06919644e-01 1.35250521e-01 1.71851128e-01 49 2.14285734e-01 -9.98594502e-02 5.49782337e-02 | 2.14285734e-01 -9.98594502e-02 5.49782337e-02 50 1.05781335e-01 -1.50059355e-01 1.54030159e-01 | 1.05781335e-01 -1.50059355e-01 1.54030159e-01 51 -1.08966573e-02 -2.15291025e-01 7.65002828e-02 | -1.08966573e-02 -2.15291025e-01 7.65002828e-02 52 3.50688700e-01 -1.26947314e-01 -7.01061388e-01 | 3.50688700e-01 -1.26947314e-01 -7.01061388e-01 53 -5.76596133e-02 -5.91731702e-02 -1.35313748e-01 | -5.76596133e-02 -5.91731702e-02 -1.35313748e-01 54 8.80341075e-02 -1.38273550e-01 -1.30590153e-01 | 8.80341075e-02 -1.38273550e-01 -1.30590153e-01 55 -4.42163162e-03 -1.39238233e-02 -1.96622526e-02 | -4.42163162e-03 -1.39238233e-02 -1.96622526e-02 56 -1.14856202e-01 2.43245951e-01 7.85761794e-02 | -1.14856202e-01 2.43245951e-01 7.85761794e-02 57 -1.83036766e-01 -1.26934111e-01 -1.26791290e-01 | -1.83036766e-01 -1.26934111e-01 -1.26791290e-01 58 1.56953781e+00 7.08094958e-01 6.08143619e-01 | 1.56953781e+00 7.08094958e-01 6.08143619e-01 59 -1.64727436e+00 -7.62085584e-01 -6.29249772e-01 | -1.64727436e+00 -7.62085584e-01 -6.29249772e-01 60 -7.81999049e-03 -3.89745740e-02 -4.23725410e-02 | -7.81999049e-03 -3.89745740e-02 -4.23725410e-02 61 -3.20656527e-02 -1.17582517e-02 -2.28885618e-02 | -3.20656527e-02 -1.17582517e-02 -2.28885618e-02 62 2.16165510e-01 1.09400503e-01 1.95136940e-01 | 2.16165510e-01 1.09400503e-01 1.95136940e-01 63 -3.68871744e-01 -1.36987865e-01 -4.57783487e-01 | -3.68871744e-01 -1.36987865e-01 -4.57783487e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = user20 (Configuration in file "config-user20.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [44, 9, 51, 34, 62, 43, 39, 20, 22, 1, 63, 47, 46, 53, 49, 56, 26, 27, 38, 21, 7, 19, 8, 25, 33, 23, 16, 17, 48, 32, 37, 45, 29, 24, 3, 36, 35, 30, 18, 6, 61, 50, 52, 5, 0, 31, 12, 11, 28, 14, 41, 2, 42, 13, 58, 57, 15, 55, 54, 60, 59, 40, 4, 10] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -8.039481330179214 V(r_1,...,r_N) = -8.039481330179209 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.98618114e-02 3.15721254e-02 7.12078561e-02 | 8.98618114e-02 3.15721254e-02 7.12078561e-02 1 1.12179331e+00 -6.32596924e-01 5.06101694e-01 | 1.12179331e+00 -6.32596924e-01 5.06101694e-01 2 8.72588931e-02 3.93450770e-02 1.03142720e-01 | 8.72588931e-02 3.93450770e-02 1.03142720e-01 3 3.94643762e-01 3.93543932e-01 -2.27385794e-01 | 3.94643762e-01 3.93543932e-01 -2.27385794e-01 4 -1.17712980e+00 6.66124117e-01 -6.03453465e-01 | -1.17712980e+00 6.66124117e-01 -6.03453465e-01 5 4.06021520e-01 -6.13034273e-01 4.72281423e-01 | 4.06021520e-01 -6.13034273e-01 4.72281423e-01 6 7.96950942e-02 4.92994432e-02 2.90927419e-02 | 7.96950942e-02 4.92994432e-02 2.90927419e-02 7 4.64929388e-01 7.77299107e-01 -7.70363959e-01 | 4.64929388e-01 7.77299107e-01 -7.70363959e-01 8 1.04994708e-01 7.65223173e-02 1.50051342e-01 | 1.04994708e-01 7.65223173e-02 1.50051342e-01 9 -1.10044147e-01 1.25162873e-01 -5.16796053e-02 | -1.10044147e-01 1.25162873e-01 -5.16796053e-02 10 5.26423685e-02 -8.18377887e-03 1.38536489e-01 | 5.26423685e-02 -8.18377887e-03 1.38536489e-01 11 -2.91075942e-01 4.99212301e-02 5.11880211e-02 | -2.91075942e-01 4.99212301e-02 5.11880211e-02 12 9.56422660e-02 3.80497846e-01 2.81304488e-01 | 9.56422660e-02 3.80497846e-01 2.81304488e-01 13 -1.63172670e-01 -3.05138085e-01 -2.46864835e-01 | -1.63172670e-01 -3.05138085e-01 -2.46864835e-01 14 6.75022899e-01 8.77837764e-01 1.37549443e+00 | 6.75022899e-01 8.77837764e-01 1.37549443e+00 15 -6.93526712e-01 -1.03956467e+00 -1.39343539e+00 | -6.93526712e-01 -1.03956467e+00 -1.39343539e+00 16 2.34376636e-01 2.86945021e-01 3.24590728e-01 | 2.34376636e-01 2.86945021e-01 3.24590728e-01 17 -1.58350252e-01 -1.77096641e-01 9.55694572e-02 | -1.58350252e-01 -1.77096641e-01 9.55694572e-02 18 1.14376214e-01 4.53267801e-01 7.72353640e-01 | 1.14376214e-01 4.53267801e-01 7.72353640e-01 19 -2.04495340e-01 -6.20390005e-01 -4.62500687e-01 | -2.04495340e-01 -6.20390005e-01 -4.62500687e-01 20 -6.81559109e-01 -6.14240215e-01 5.75742096e-01 | -6.81559109e-01 -6.14240215e-01 5.75742096e-01 21 -2.72968048e-02 1.90052799e-01 1.08050430e-01 | -2.72968048e-02 1.90052799e-01 1.08050430e-01 22 2.90620492e-01 -2.07985078e-01 -1.29119610e-01 | 2.90620492e-01 -2.07985078e-01 -1.29119610e-01 23 1.52424677e-01 -1.56976508e-01 -2.45489440e-01 | 1.52424677e-01 -1.56976508e-01 -2.45489440e-01 24 -2.07581749e-01 -2.76950335e-01 2.83350017e-01 | -2.07581749e-01 -2.76950335e-01 2.83350017e-01 25 6.18973124e-01 -1.16671675e-01 -1.15114347e-01 | 6.18973124e-01 -1.16671675e-01 -1.15114347e-01 26 -8.44701654e-01 -1.42021098e-01 1.61095044e-01 | -8.44701654e-01 -1.42021098e-01 1.61095044e-01 27 -2.27871192e-02 -3.12706408e-02 1.25578785e-02 | -2.27871192e-02 -3.12706408e-02 1.25578785e-02 28 9.75272513e-02 -1.24883695e-01 -1.42731156e-01 | 9.75272513e-02 -1.24883695e-01 -1.42731156e-01 29 -2.68224169e-01 2.57012773e-01 1.07138694e-01 | -2.68224169e-01 2.57012773e-01 1.07138694e-01 30 -1.54094516e-01 4.11072837e-02 3.15757663e-02 | -1.54094516e-01 4.11072837e-02 3.15757663e-02 31 9.48734658e-01 -5.45088778e-01 6.08459022e-01 | 9.48734658e-01 -5.45088778e-01 6.08459022e-01 32 1.24183710e-01 1.85757167e-01 2.88614222e-01 | 1.24183710e-01 1.85757167e-01 2.88614222e-01 33 -1.32217392e+00 1.33718042e+00 1.00192458e+00 | -1.32217392e+00 1.33718042e+00 1.00192458e+00 34 8.96135295e-02 -1.02200212e-04 -5.68195997e-02 | 8.96135295e-02 -1.02200212e-04 -5.68195997e-02 35 1.08704651e-01 1.67715989e-01 -1.38200906e-01 | 1.08704651e-01 1.67715989e-01 -1.38200906e-01 36 1.31971292e-01 3.22186470e-01 2.13590020e-01 | 1.31971292e-01 3.22186470e-01 2.13590020e-01 37 -1.31106681e-01 -2.87496740e-01 -2.48072038e-01 | -1.31106681e-01 -2.87496740e-01 -2.48072038e-01 38 1.24604685e+00 -1.50429406e+00 -1.28213222e+00 | 1.24604685e+00 -1.50429406e+00 -1.28213222e+00 39 4.47122307e-01 7.64041635e-01 -2.85427993e-01 | 4.47122307e-01 7.64041635e-01 -2.85427993e-01 40 -2.25127280e-01 9.33368449e-01 -4.02443978e-01 | -2.25127280e-01 9.33368449e-01 -4.02443978e-01 41 -3.39208784e-02 1.75503451e-01 -2.39634586e-01 | -3.39208784e-02 1.75503451e-01 -2.39634586e-01 42 -1.63572688e-01 -2.49077368e-01 1.66960389e-01 | -1.63572688e-01 -2.49077368e-01 1.66960389e-01 43 -3.17747068e-01 2.76588034e-01 1.53448011e-01 | -3.17747068e-01 2.76588034e-01 1.53448011e-01 44 6.17490715e-02 1.52841443e-01 5.54321671e-02 | 6.17490715e-02 1.52841443e-01 5.54321671e-02 45 -9.73726480e-02 -9.06139062e-02 -9.93332169e-02 | -9.73726480e-02 -9.06139062e-02 -9.93332169e-02 46 8.44196141e-02 1.42649150e-02 1.28125945e-03 | 8.44196141e-02 1.42649150e-02 1.28125945e-03 47 1.31156473e-01 2.30784242e-01 -4.13483046e-01 | 1.31156473e-01 2.30784242e-01 -4.13483046e-01 48 5.76933950e-02 3.46214407e-02 4.85388370e-02 | 5.76933950e-02 3.46214407e-02 4.85388370e-02 49 -7.18126230e-01 1.96111889e-01 6.02095686e-01 | -7.18126230e-01 1.96111889e-01 6.02095686e-01 50 2.39832858e-01 5.33938756e-01 3.80589998e-01 | 2.39832858e-01 5.33938756e-01 3.80589998e-01 51 -1.84323272e-01 -7.55500829e-01 -5.80631841e-01 | -1.84323272e-01 -7.55500829e-01 -5.80631841e-01 52 1.17784010e-01 -5.09271662e-01 4.19947468e-01 | 1.17784010e-01 -5.09271662e-01 4.19947468e-01 53 -5.90254532e-01 -1.08946291e-01 -3.46092153e-01 | -5.90254532e-01 -1.08946291e-01 -3.46092153e-01 54 8.70097409e-01 -1.91672292e-01 -5.03015948e-01 | 8.70097409e-01 -1.91672292e-01 -5.03015948e-01 55 -6.50705587e-02 -1.24138793e-01 -1.03268500e-01 | -6.50705587e-02 -1.24138793e-01 -1.03268500e-01 56 4.68040958e-03 -1.43519031e-01 2.24027183e-01 | 4.68040958e-03 -1.43519031e-01 2.24027183e-01 57 -1.14356581e-01 -4.93901179e-02 -1.01903585e-02 | -1.14356581e-01 -4.93901179e-02 -1.01903585e-02 58 -6.54779318e-01 3.09950834e-01 -5.73699779e-01 | -6.54779318e-01 3.09950834e-01 -5.73699779e-01 59 -1.03580556e-01 -5.46665507e-02 -1.03411847e-01 | -1.03580556e-01 -5.46665507e-02 -1.03411847e-01 60 6.84598719e-02 -5.51172577e-01 5.73894881e-02 | 6.84598719e-02 -5.51172577e-01 5.73894881e-02 61 -4.73414253e-02 -2.40359708e-02 -3.29280124e-02 | -4.73414253e-02 -2.40359708e-02 -3.29280124e-02 62 -7.56982865e-02 -4.02129588e-02 -8.45934973e-03 | -7.56982865e-02 -4.02129588e-02 -8.45934973e-03 63 3.55373879e-02 -3.41628994e-02 -5.73396230e-02 | 3.55373879e-02 -3.41628994e-02 -5.73396230e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ERROR: Unable to perform verification check. Message = [Errno 36] File name too long: 'output/config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZruser01user02user03user04user05user06user07user08user09user10user11user12user13user14user15user16user17user18user19user20.xyz' === Verification check vc-permutation-symmetry end (2019-07-11 07:58:18) ===