!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 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 = [29, 46, 61, 22, 48, 24, 57, 50, 55, 56, 39, 60, 18, 38, 16, 41, 14, 45, 12, 30, 53, 35, 3, 28, 5, 32, 47, 40, 23, 0, 19, 37, 25, 63, 49, 21, 54, 31, 13, 10, 27, 15, 51, 58, 59, 17, 1, 26, 4, 34, 7, 42, 62, 20, 36, 8, 9, 6, 43, 44, 11, 2, 52, 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)) = 16709294.7529 V(r_1,...,r_N) = 16709294.7529 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 = [36, 44, 12, 33, 38, 32, 23, 31, 14, 15, 13, 57, 2, 10, 8, 9, 26, 50, 22, 60, 55, 45, 18, 6, 61, 59, 16, 28, 27, 39, 58, 7, 5, 3, 37, 52, 0, 34, 4, 29, 63, 53, 62, 51, 1, 21, 48, 56, 46, 54, 17, 43, 35, 41, 49, 20, 47, 11, 30, 25, 19, 24, 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)) = 44824.7383848 V(r_1,...,r_N) = 44824.7383848 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 -6.90001698e+01 -5.33663855e+01 -1.17861684e+02 | -6.90001698e+01 -5.33663855e+01 -1.17861684e+02 1 3.00567821e+02 -1.45170896e+04 -6.84396608e+03 | 3.00567821e+02 -1.45170896e+04 -6.84396608e+03 2 -7.38683955e+01 -7.63030998e+00 -1.40808342e+02 | -7.38683955e+01 -7.63030998e+00 -1.40808342e+02 3 -2.80658655e+03 2.35868169e+03 2.81444701e+02 | -2.80658655e+03 2.35868169e+03 2.81444701e+02 4 -1.59567710e+01 -4.48400787e+01 -9.08464825e+00 | -1.59567710e+01 -4.48400787e+01 -9.08464825e+00 5 -1.60671447e+03 1.18528116e+03 -5.27312527e+02 | -1.60671447e+03 1.18528116e+03 -5.27312527e+02 6 -3.28649808e+02 1.39560070e+04 6.77959814e+03 | -3.28649808e+02 1.39560070e+04 6.77959814e+03 7 7.46678282e+01 5.89859837e+02 1.89294879e+02 | 7.46678282e+01 5.89859837e+02 1.89294879e+02 8 -9.08146613e+01 -3.22660955e+02 -2.34445494e+02 | -9.08146613e+01 -3.22660955e+02 -2.34445494e+02 9 2.79913888e+04 -4.71246648e+02 -3.78751051e+03 | 2.79913888e+04 -4.71246648e+02 -3.78751051e+03 10 1.44112449e+02 1.59817305e+02 -6.03009530e+02 | 1.44112449e+02 1.59817305e+02 -6.03009530e+02 11 -2.38953558e+00 3.57444592e+00 3.39255463e+00 | -2.38953558e+00 3.57444592e+00 3.39255463e+00 12 -6.57847114e+02 -8.54469186e+02 -1.13709968e+03 | -6.57847114e+02 -8.54469186e+02 -1.13709968e+03 13 6.59464300e+02 8.49354108e+02 1.13939941e+03 | 6.59464300e+02 8.49354108e+02 1.13939941e+03 14 -2.45588599e+04 -1.24986940e+03 3.52108003e+03 | -2.45588599e+04 -1.24986940e+03 3.52108003e+03 15 -4.42429848e+02 9.47467549e+02 -6.85832854e+02 | -4.42429848e+02 9.47467549e+02 -6.85832854e+02 16 -1.70147266e+03 -1.02083309e+03 -9.05656088e+02 | -1.70147266e+03 -1.02083309e+03 -9.05656088e+02 17 1.05480246e+03 -1.34654503e+02 1.30674575e+03 | 1.05480246e+03 -1.34654503e+02 1.30674575e+03 18 4.59280861e+02 1.16473313e+03 -5.73290682e+02 | 4.59280861e+02 1.16473313e+03 -5.73290682e+02 19 -5.61609625e+04 3.44214956e+04 -6.30268716e+04 | -5.61609625e+04 3.44214956e+04 -6.30268716e+04 20 1.19889717e+02 -2.68449054e+01 6.95173072e+01 | 1.19889717e+02 -2.68449054e+01 6.95173072e+01 21 -1.29648004e+01 2.90313591e+02 -4.92907455e+02 | -1.29648004e+01 2.90313591e+02 -4.92907455e+02 22 -1.54167879e+03 -2.42782190e+03 -4.68553874e+02 | -1.54167879e+03 -2.42782190e+03 -4.68553874e+02 23 1.54162446e+03 2.44986531e+03 4.68992830e+02 | 1.54162446e+03 2.44986531e+03 4.68992830e+02 24 -1.74563027e+03 -2.32538106e+03 -7.99049525e+02 | -1.74563027e+03 -2.32538106e+03 -7.99049525e+02 25 1.62896374e+03 2.21256282e+03 7.83281794e+02 | 1.62896374e+03 2.21256282e+03 7.83281794e+02 26 -5.20311088e+04 -2.33979622e+04 -9.86451860e+03 | -5.20311088e+04 -2.33979622e+04 -9.86451860e+03 27 5.21062003e+04 2.35071568e+04 9.84462280e+03 | 5.21062003e+04 2.35071568e+04 9.84462280e+03 28 -3.44769640e+03 2.30710543e+01 -4.91712836e+03 | -3.44769640e+03 2.30710543e+01 -4.91712836e+03 29 3.55319170e+03 -1.28805429e+02 4.88138803e+03 | 3.55319170e+03 -1.28805429e+02 4.88138803e+03 30 5.59083275e+04 -3.45577438e+04 6.28736468e+04 | 5.59083275e+04 -3.45577438e+04 6.28736468e+04 31 3.19579355e+02 1.81002465e+02 1.79847048e+02 | 3.19579355e+02 1.81002465e+02 1.79847048e+02 32 -1.28182562e+04 -5.09501665e+03 -4.51295828e+03 | -1.28182562e+04 -5.09501665e+03 -4.51295828e+03 33 1.28025296e+04 5.06959126e+03 4.50074767e+03 | 1.28025296e+04 5.06959126e+03 4.50074767e+03 34 -5.03797607e+04 -1.64938964e+04 -1.28312910e+04 | -5.03797607e+04 -1.64938964e+04 -1.28312910e+04 35 4.81539789e+04 1.22751653e+04 1.51179614e+04 | 4.81539789e+04 1.22751653e+04 1.51179614e+04 36 -6.42248426e+02 -6.85913983e+02 -7.00115320e+02 | -6.42248426e+02 -6.85913983e+02 -7.00115320e+02 37 -2.94906744e+01 2.67049554e+02 1.06709891e+03 | -2.94906744e+01 2.67049554e+02 1.06709891e+03 38 -4.63951805e+01 -3.36650550e+01 -3.87852184e+01 | -4.63951805e+01 -3.36650550e+01 -3.87852184e+01 39 5.42453679e+01 3.54834303e+01 2.87037031e+01 | 5.42453679e+01 3.54834303e+01 2.87037031e+01 40 1.01733864e+03 -1.66129770e+03 1.43958864e+03 | 1.01733864e+03 -1.66129770e+03 1.43958864e+03 41 -9.77320145e+02 4.81525271e+02 -2.43312835e+03 | -9.77320145e+02 4.81525271e+02 -2.43312835e+03 42 5.70009289e+02 -7.36605000e+02 3.35124676e+02 | 5.70009289e+02 -7.36605000e+02 3.35124676e+02 43 1.63446709e+03 -5.66249836e+03 -2.90829916e+03 | 1.63446709e+03 -5.66249836e+03 -2.90829916e+03 44 1.36698765e+03 -1.40119824e+03 1.57202394e+03 | 1.36698765e+03 -1.40119824e+03 1.57202394e+03 45 3.36732080e+00 -3.12778343e-01 -5.77398488e-01 | 3.36732080e+00 -3.12778343e-01 -5.77398488e-01 46 1.21965947e+01 9.71408997e+02 7.49646092e+02 | 1.21965947e+01 9.71408997e+02 7.49646092e+02 47 1.30044706e+02 1.80224111e+02 1.09866734e+02 | 1.30044706e+02 1.80224111e+02 1.09866734e+02 48 -7.34048927e+00 -3.91889588e+00 1.02884649e+01 | -7.34048927e+00 -3.91889588e+00 1.02884649e+01 49 -1.62713401e+02 -5.06274408e+02 8.15994169e+01 | -1.62713401e+02 -5.06274408e+02 8.15994169e+01 50 -6.88821326e+01 3.81603244e+02 -1.94730160e+02 | -6.88821326e+01 3.81603244e+02 -1.94730160e+02 51 -6.69099454e+03 5.18239450e+03 -7.41524879e+03 | -6.69099454e+03 5.18239450e+03 -7.41524879e+03 52 -2.08229698e+02 2.63837661e+02 7.93990534e+02 | -2.08229698e+02 2.63837661e+02 7.93990534e+02 53 2.57382236e+01 1.22811753e+01 6.11099878e+01 | 2.57382236e+01 1.22811753e+01 6.11099878e+01 54 -1.37556448e+03 -7.76742753e+02 -8.95354466e+02 | -1.37556448e+03 -7.76742753e+02 -8.95354466e+02 55 1.10274511e+03 1.21168888e+03 1.02413538e+03 | 1.10274511e+03 1.21168888e+03 1.02413538e+03 56 3.54608508e+02 1.60503502e+03 -3.67274977e+03 | 3.54608508e+02 1.60503502e+03 -3.67274977e+03 57 2.52455359e+03 1.73790230e+03 1.07889503e+03 | 2.52455359e+03 1.73790230e+03 1.07889503e+03 58 -6.80889966e+01 8.66296046e+01 2.61262945e+01 | -6.80889966e+01 8.66296046e+01 2.61262945e+01 59 2.91985434e+04 -4.73740070e+03 -1.89074801e+04 | 2.91985434e+04 -4.73740070e+03 -1.89074801e+04 60 -1.56791419e+03 5.65816276e+03 2.92573869e+03 | -1.56791419e+03 5.65816276e+03 2.92573869e+03 61 4.25875255e+00 1.97467032e+01 2.77632645e+01 | 4.25875255e+00 1.97467032e+01 2.77632645e+01 62 6.44157708e+03 -5.26858656e+03 7.33613777e+03 | 6.44157708e+03 -5.26858656e+03 7.33613777e+03 63 -2.89214203e+04 4.86457322e+03 1.90368268e+04 | -2.89214203e+04 4.86457322e+03 1.90368268e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [46, 48, 22, 26, 29, 10, 39, 50, 62, 33, 5, 40, 44, 53, 47, 61, 56, 60, 35, 41, 25, 42, 2, 43, 36, 20, 3, 59, 58, 4, 55, 37, 51, 9, 57, 18, 24, 31, 49, 6, 11, 19, 21, 23, 12, 54, 0, 14, 1, 38, 7, 32, 63, 13, 45, 30, 16, 34, 28, 27, 17, 15, 8, 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)) = 24058.1060714 V(r_1,...,r_N) = 24058.1060714 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 3.07360625e+00 2.59754205e+00 3.63180369e+00 | 3.07360625e+00 2.59754205e+00 3.63180369e+00 1 -8.21076741e+03 4.76900801e+04 -2.72785125e+04 | -8.21076741e+03 4.76900801e+04 -2.72785125e+04 2 -2.06075564e+02 -3.01444548e+02 -2.91786256e+02 | -2.06075564e+02 -3.01444548e+02 -2.91786256e+02 3 3.51455183e+02 1.89592689e+02 -1.01848560e+01 | 3.51455183e+02 1.89592689e+02 -1.01848560e+01 4 8.21299178e+03 -4.76871929e+04 2.72862563e+04 | 8.21299178e+03 -4.76871929e+04 2.72862563e+04 5 -5.00882610e+02 -1.73457063e+02 7.46654803e+02 | -5.00882610e+02 -1.73457063e+02 7.46654803e+02 6 7.69123624e+00 1.79474051e+00 -1.91516629e-01 | 7.69123624e+00 1.79474051e+00 -1.91516629e-01 7 -2.93314920e+04 -1.99289201e+04 3.12839202e+04 | -2.93314920e+04 -1.99289201e+04 3.12839202e+04 8 -1.10451865e+03 -1.07911678e+03 -3.15498107e+02 | -1.10451865e+03 -1.07911678e+03 -3.15498107e+02 9 -6.59624937e+03 -8.16251300e+03 4.54060433e+03 | -6.59624937e+03 -8.16251300e+03 4.54060433e+03 10 -2.55174698e+02 1.99584378e+03 -4.83912861e+03 | -2.55174698e+02 1.99584378e+03 -4.83912861e+03 11 7.99997044e+03 7.22375687e+03 5.99645316e+02 | 7.99997044e+03 7.22375687e+03 5.99645316e+02 12 -1.26423456e+03 -5.03062346e+02 -4.15855985e+02 | -1.26423456e+03 -5.03062346e+02 -4.15855985e+02 13 1.25585081e+03 5.12284845e+02 4.16031437e+02 | 1.25585081e+03 5.12284845e+02 4.16031437e+02 14 4.48480565e+02 2.06981137e+02 -7.26484846e+02 | 4.48480565e+02 2.06981137e+02 -7.26484846e+02 15 -3.27885891e+01 2.73669930e+01 -3.36958357e+01 | -3.27885891e+01 2.73669930e+01 -3.36958357e+01 16 2.75872644e+00 -2.82251562e+00 3.80355456e+00 | 2.75872644e+00 -2.82251562e+00 3.80355456e+00 17 1.71232978e+04 -1.52689294e+04 -1.44401242e+04 | 1.71232978e+04 -1.52689294e+04 -1.44401242e+04 18 2.65731942e+01 -4.40756575e+00 -2.51872277e+01 | 2.65731942e+01 -4.40756575e+00 -2.51872277e+01 19 -4.47324647e+01 9.82727893e+01 -6.32292086e+01 | -4.47324647e+01 9.82727893e+01 -6.32292086e+01 20 2.91426804e+04 1.99913898e+04 -3.09745591e+04 | 2.91426804e+04 1.99913898e+04 -3.09745591e+04 21 -3.70300454e+04 -2.59380684e+04 2.64636216e+04 | -3.70300454e+04 -2.59380684e+04 2.64636216e+04 22 -1.71368450e+04 1.52575938e+04 1.44757738e+04 | -1.71368450e+04 1.52575938e+04 1.44757738e+04 23 -3.27538478e+01 6.16660319e+01 -3.06355063e+01 | -3.27538478e+01 6.16660319e+01 -3.06355063e+01 24 8.86789799e+00 6.11016360e+00 -7.16992376e+00 | 8.86789799e+00 6.11016360e+00 -7.16992376e+00 25 1.50088301e+01 -4.46610051e+00 -7.45844244e+00 | 1.50088301e+01 -4.46610051e+00 -7.45844244e+00 26 -5.12399001e+01 -3.19175893e+01 -1.12946235e+02 | -5.12399001e+01 -3.19175893e+01 -1.12946235e+02 27 4.52543532e+01 2.60375850e+01 1.18716328e+02 | 4.52543532e+01 2.60375850e+01 1.18716328e+02 28 -1.42902806e+00 4.53479907e+00 -1.03026551e-01 | -1.42902806e+00 4.53479907e+00 -1.03026551e-01 29 -6.05030849e-01 -3.03952291e+00 -3.78718078e+00 | -6.05030849e-01 -3.03952291e+00 -3.78718078e+00 30 3.70927051e+04 2.59017529e+04 -2.63775175e+04 | 3.70927051e+04 2.59017529e+04 -2.63775175e+04 31 -1.28451336e+01 1.17766526e+01 -2.36649765e+01 | -1.28451336e+01 1.17766526e+01 -2.36649765e+01 32 3.18976966e+00 2.58258685e+00 2.62631628e-01 | 3.18976966e+00 2.58258685e+00 2.62631628e-01 33 -2.22942552e+02 3.97296619e+01 2.28494551e+02 | -2.22942552e+02 3.97296619e+01 2.28494551e+02 34 1.27682776e+02 1.18285626e+02 -3.21846722e+02 | 1.27682776e+02 1.18285626e+02 -3.21846722e+02 35 -1.44914508e+03 9.40315046e+02 -1.03174926e+03 | -1.44914508e+03 9.40315046e+02 -1.03174926e+03 36 1.02341594e+02 -1.49923189e+02 9.35844359e+01 | 1.02341594e+02 -1.49923189e+02 9.35844359e+01 37 -1.37415335e+02 -2.21716679e+02 1.40393781e+02 | -1.37415335e+02 -2.21716679e+02 1.40393781e+02 38 -2.09972232e+00 2.69199871e+00 8.46173208e-01 | -2.09972232e+00 2.69199871e+00 8.46173208e-01 39 -7.11790875e+00 -5.32062937e+00 2.67016727e+00 | -7.11790875e+00 -5.32062937e+00 2.67016727e+00 40 2.83981255e+00 3.41996555e+00 5.84198039e-01 | 2.83981255e+00 3.41996555e+00 5.84198039e-01 41 1.93672144e+02 -2.43853873e+02 -1.14182715e+02 | 1.93672144e+02 -2.43853873e+02 -1.14182715e+02 42 -7.79137516e+01 -6.42705210e+02 -2.68179509e+02 | -7.79137516e+01 -6.42705210e+02 -2.68179509e+02 43 2.78632622e+02 3.92304508e+02 1.81438820e+01 | 2.78632622e+02 3.92304508e+02 1.81438820e+01 44 -1.10402782e+03 -4.39848974e+02 -1.14895275e+03 | -1.10402782e+03 -4.39848974e+02 -1.14895275e+03 45 1.11857083e+03 4.23485649e+02 1.16008991e+03 | 1.11857083e+03 4.23485649e+02 1.16008991e+03 46 1.12418109e+03 -4.43437309e+02 6.72902096e+02 | 1.12418109e+03 -4.43437309e+02 6.72902096e+02 47 2.37165199e+02 -2.12322821e+01 3.44219134e+02 | 2.37165199e+02 -2.12322821e+01 3.44219134e+02 48 6.69997309e+00 -5.85176424e-01 -2.66355816e+00 | 6.69997309e+00 -5.85176424e-01 -2.66355816e+00 49 -6.13610870e+00 -1.59809796e+01 1.93833210e+00 | -6.13610870e+00 -1.59809796e+01 1.93833210e+00 50 4.35366151e+01 -6.05144791e+01 1.79340069e+01 | 4.35366151e+01 -6.05144791e+01 1.79340069e+01 51 1.16753701e+00 -1.43775452e+00 3.96432219e+00 | 1.16753701e+00 -1.43775452e+00 3.96432219e+00 52 -5.53113223e+03 3.27468226e+02 -4.40532159e+03 | -5.53113223e+03 3.27468226e+02 -4.40532159e+03 53 5.54162385e+03 -3.17930734e+02 4.39746422e+03 | 5.54162385e+03 -3.17930734e+02 4.39746422e+03 54 -1.21121272e+02 -5.61690876e+01 -2.14413050e+01 | -1.21121272e+02 -5.61690876e+01 -2.14413050e+01 55 1.26980988e+02 5.19472620e+01 1.63337509e+01 | 1.26980988e+02 5.19472620e+01 1.63337509e+01 56 2.01774945e+01 1.37317634e+01 -4.18192760e+01 | 2.01774945e+01 1.37317634e+01 -4.18192760e+01 57 -2.93351071e+02 6.98261230e+01 -1.15512067e+02 | -2.93351071e+02 6.98261230e+01 -1.15512067e+02 58 9.24964770e+01 1.87670777e+02 -1.14074959e+02 | 9.24964770e+01 1.87670777e+02 -1.14074959e+02 59 -4.79235582e+00 -5.04397641e+00 -8.84545482e-01 | -4.79235582e+00 -5.04397641e+00 -8.84545482e-01 60 8.57895981e+00 -7.42563249e+01 5.24263070e+02 | 8.57895981e+00 -7.42563249e+01 5.24263070e+02 61 5.52946754e+00 1.08329541e+01 6.34755800e+00 | 5.52946754e+00 1.08329541e+01 6.34755800e+00 62 -7.80282970e+02 -1.35355016e+03 -1.54830007e+03 | -7.80282970e+02 -1.35355016e+03 -1.54830007e+03 63 7.78430359e+02 1.34913931e+03 1.54355370e+03 | 7.78430359e+02 1.34913931e+03 1.54355370e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [17, 47, 46, 50, 24, 23, 37, 42, 11, 56, 61, 8, 19, 31, 35, 52, 57, 0, 44, 12, 29, 60, 55, 5, 4, 26, 25, 62, 43, 20, 49, 13, 39, 45, 63, 14, 54, 6, 48, 32, 41, 40, 7, 28, 18, 33, 2, 1, 38, 30, 3, 59, 15, 58, 36, 22, 9, 16, 53, 51, 21, 10, 27, 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)) = 274324.232053 V(r_1,...,r_N) = 274324.232053 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 -2.61182445e+03 -6.37667006e+03 -1.02340725e+04 | -2.61182445e+03 -6.37667006e+03 -1.02340725e+04 1 2.21437451e+03 6.39745139e+03 9.52674464e+03 | 2.21437451e+03 6.39745139e+03 9.52674464e+03 2 -5.66226218e+03 -1.53065160e+03 -3.86594861e+03 | -5.66226218e+03 -1.53065160e+03 -3.86594861e+03 3 -9.31244838e+04 1.36351189e+05 -8.72728603e+04 | -9.31244838e+04 1.36351189e+05 -8.72728603e+04 4 4.62382092e+02 -3.72783866e+02 5.05059651e+02 | 4.62382092e+02 -3.72783866e+02 5.05059651e+02 5 9.07352184e+04 2.25841828e+04 -1.39634931e+05 | 9.07352184e+04 2.25841828e+04 -1.39634931e+05 6 -2.70460262e+03 -2.07709434e+03 -2.28304138e+03 | -2.70460262e+03 -2.07709434e+03 -2.28304138e+03 7 2.94465647e+03 1.46054887e+03 1.79666386e+03 | 2.94465647e+03 1.46054887e+03 1.79666386e+03 8 -6.66573294e+00 -2.00815188e+01 -1.80854973e+01 | -6.66573294e+00 -2.00815188e+01 -1.80854973e+01 9 -1.25078672e+03 4.13768954e+02 -1.48445092e+03 | -1.25078672e+03 4.13768954e+02 -1.48445092e+03 10 -1.56874839e+04 -2.88860957e+03 -8.12289007e+03 | -1.56874839e+04 -2.88860957e+03 -8.12289007e+03 11 1.58626972e+04 3.38283325e+03 7.80656321e+03 | 1.58626972e+04 3.38283325e+03 7.80656321e+03 12 6.93840249e+02 -2.14828668e+03 4.71535570e+02 | 6.93840249e+02 -2.14828668e+03 4.71535570e+02 13 5.24107286e+04 -1.51202361e+04 -6.69426798e+04 | 5.24107286e+04 -1.51202361e+04 -6.69426798e+04 14 9.89308371e+04 -1.39346807e+05 9.11736918e+04 | 9.89308371e+04 -1.39346807e+05 9.11736918e+04 15 2.66386060e+04 -5.46491895e+04 -4.30531283e+04 | 2.66386060e+04 -5.46491895e+04 -4.30531283e+04 16 -2.85823588e+03 -3.41097584e+03 -1.09474923e+03 | -2.85823588e+03 -3.41097584e+03 -1.09474923e+03 17 -5.83885987e+03 -1.80652654e+04 7.10208240e+03 | -5.83885987e+03 -1.80652654e+04 7.10208240e+03 18 1.49062827e+03 1.62552346e+04 -1.39365400e+04 | 1.49062827e+03 1.62552346e+04 -1.39365400e+04 19 7.04248602e+03 5.38897245e+03 7.65392644e+03 | 7.04248602e+03 5.38897245e+03 7.65392644e+03 20 2.99580773e+01 -1.37080621e+02 2.12424662e+02 | 2.99580773e+01 -1.37080621e+02 2.12424662e+02 21 -3.65182644e+04 1.42463827e+04 -3.22257769e+04 | -3.65182644e+04 1.42463827e+04 -3.22257769e+04 22 -4.48795556e+02 2.84257141e+00 -4.80587508e+02 | -4.48795556e+02 2.84257141e+00 -4.80587508e+02 23 -2.50200338e+04 1.83536203e+04 -2.44446093e+04 | -2.50200338e+04 1.83536203e+04 -2.44446093e+04 24 8.94727807e+02 4.51466459e+03 -2.84946300e+03 | 8.94727807e+02 4.51466459e+03 -2.84946300e+03 25 -3.17801719e+05 2.36017730e+05 -3.77322195e+05 | -3.17801719e+05 2.36017730e+05 -3.77322195e+05 26 -1.76173465e+03 -1.74779387e+03 -1.63143460e+03 | -1.76173465e+03 -1.74779387e+03 -1.63143460e+03 27 1.91084821e+03 1.95408525e+03 1.49186325e+03 | 1.91084821e+03 1.95408525e+03 1.49186325e+03 28 3.22328458e+05 -2.41230000e+05 3.70426671e+05 | 3.22328458e+05 -2.41230000e+05 3.70426671e+05 29 1.18970105e+03 -1.44588153e+03 -6.84169987e+02 | 1.18970105e+03 -1.44588153e+03 -6.84169987e+02 30 -3.64653376e+03 5.57552585e+03 6.46358040e+03 | -3.64653376e+03 5.57552585e+03 6.46358040e+03 31 1.04808216e+02 3.77898554e+02 3.13091232e+01 | 1.04808216e+02 3.77898554e+02 3.13091232e+01 32 -9.78641620e+02 -8.24162979e+02 -1.26223739e+03 | -9.78641620e+02 -8.24162979e+02 -1.26223739e+03 33 -1.83174641e+05 9.10807942e+04 -1.56062309e+05 | -1.83174641e+05 9.10807942e+04 -1.56062309e+05 34 -9.24336681e+04 -2.29496870e+04 1.41962736e+05 | -9.24336681e+04 -2.29496870e+04 1.41962736e+05 35 1.57621938e+03 -6.68156481e+02 -1.78168441e+03 | 1.57621938e+03 -6.68156481e+02 -1.78168441e+03 36 -1.73516752e+05 -1.32089028e+05 -4.25986989e+04 | -1.73516752e+05 -1.32089028e+05 -4.25986989e+04 37 3.59832676e+05 3.91426461e+04 1.98198566e+05 | 3.59832676e+05 3.91426461e+04 1.98198566e+05 38 -4.29310829e+03 1.00244942e+03 8.77718078e+02 | -4.29310829e+03 1.00244942e+03 8.77718078e+02 39 -1.95164899e+04 -1.96783022e+04 1.31421045e+04 | -1.95164899e+04 -1.96783022e+04 1.31421045e+04 40 -1.96045896e+02 -9.28313254e+02 -1.32720244e+03 | -1.96045896e+02 -9.28313254e+02 -1.32720244e+03 41 9.42538199e+02 -3.55015102e+03 -4.96132784e+03 | 9.42538199e+02 -3.55015102e+03 -4.96132784e+03 42 -6.08264311e+04 -2.92954027e+03 5.69986346e+04 | -6.08264311e+04 -2.92954027e+03 5.69986346e+04 43 9.00118059e+03 1.91706276e+04 1.11837553e+04 | 9.00118059e+03 1.91706276e+04 1.11837553e+04 44 -2.65819196e+03 -3.69378579e+03 -2.13563459e+03 | -2.65819196e+03 -3.69378579e+03 -2.13563459e+03 45 2.66306259e+03 3.68961843e+03 2.14045069e+03 | 2.66306259e+03 3.68961843e+03 2.14045069e+03 46 -6.42155460e+02 4.44406240e+03 6.31668643e+03 | -6.42155460e+02 4.44406240e+03 6.31668643e+03 47 -1.86088397e+04 -7.20391614e+03 9.19854870e+03 | -1.86088397e+04 -7.20391614e+03 9.19854870e+03 48 -4.14078639e+02 8.43300993e+02 6.04787720e+02 | -4.14078639e+02 8.43300993e+02 6.04787720e+02 49 1.79440931e+03 -3.36777503e+03 -1.26975827e+03 | 1.79440931e+03 -3.36777503e+03 -1.26975827e+03 50 2.54327462e+04 -1.83564201e+04 2.48282301e+04 | 2.54327462e+04 -1.83564201e+04 2.48282301e+04 51 -2.64204868e+04 2.78522629e+04 -4.01693340e+04 | -2.64204868e+04 2.78522629e+04 -4.01693340e+04 52 1.99147291e+04 2.19973118e+04 -1.03328541e+04 | 1.99147291e+04 2.19973118e+04 -1.03328541e+04 53 1.25521539e+02 1.58613573e+02 1.59426437e+02 | 1.25521539e+02 1.58613573e+02 1.59426437e+02 54 -4.59432380e+03 1.06727689e+03 -2.93157662e+03 | -4.59432380e+03 1.06727689e+03 -2.93157662e+03 55 2.72077904e+03 2.35290117e+03 4.26118084e+03 | 2.72077904e+03 2.35290117e+03 4.26118084e+03 56 8.62212864e+03 3.95026706e+04 7.50053880e+04 | 8.62212864e+03 3.95026706e+04 7.50053880e+04 57 4.88701303e+02 3.39052656e+02 8.29091410e+02 | 4.88701303e+02 3.39052656e+02 8.29091410e+02 58 -5.40714795e+03 -6.83032217e+03 -8.91895211e+03 | -5.40714795e+03 -6.83032217e+03 -8.91895211e+03 59 4.36455315e+03 8.35942935e+03 9.62140464e+03 | 4.36455315e+03 8.35942935e+03 9.62140464e+03 60 -3.91297179e+04 -9.81441898e+04 -7.52001772e+04 | -3.91297179e+04 -9.81441898e+04 -7.52001772e+04 61 5.79147683e+04 1.05288480e+05 6.63199218e+04 | 5.79147683e+04 1.05288480e+05 6.63199218e+04 62 2.51744244e+04 -2.83785929e+04 3.92509857e+04 | 2.51744244e+04 -2.83785929e+04 3.92509857e+04 63 1.29961234e+03 5.91322425e+02 9.71628188e+02 | 1.29961234e+03 5.91322425e+02 9.71628188e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [26, 45, 16, 17, 44, 50, 38, 56, 35, 55, 14, 20, 57, 63, 10, 22, 2, 3, 36, 34, 11, 43, 15, 30, 54, 61, 0, 60, 29, 28, 23, 33, 62, 31, 19, 8, 18, 39, 6, 37, 42, 59, 40, 21, 4, 1, 47, 46, 53, 51, 5, 49, 58, 48, 24, 9, 7, 12, 52, 41, 27, 25, 32, 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)) = 331.53214791 V(r_1,...,r_N) = 331.53214791 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 7.48197758e-03 5.42515449e-03 9.82914010e-03 | 7.48197758e-03 5.42515449e-03 9.82914010e-03 1 -6.99526424e-01 7.19957058e-01 -9.78076236e-03 | -6.99526424e-01 7.19957058e-01 -9.78076236e-03 2 2.61725586e-03 1.81294198e-02 2.96668111e-02 | 2.61725586e-03 1.81294198e-02 2.96668111e-02 3 2.89937375e+00 -1.28353717e+00 -1.94067962e+00 | 2.89937375e+00 -1.28353717e+00 -1.94067962e+00 4 7.09636090e-01 -6.91375024e-01 4.54032200e-03 | 7.09636090e-01 -6.91375024e-01 4.54032200e-03 5 -2.28928760e-02 3.40079992e-02 -4.05333054e-02 | -2.28928760e-02 3.40079992e-02 -4.05333054e-02 6 3.25730072e-02 1.06154918e-02 4.89442803e-03 | 3.25730072e-02 1.06154918e-02 4.89442803e-03 7 7.98451487e-02 -2.59455410e-02 -1.13258540e-01 | 7.98451487e-02 -2.59455410e-02 -1.13258540e-01 8 -7.74870314e+00 -1.13633973e+01 -2.03968473e+01 | -7.74870314e+00 -1.13633973e+01 -2.03968473e+01 9 7.74339834e+00 1.13796297e+01 2.04234059e+01 | 7.74339834e+00 1.13796297e+01 2.04234059e+01 10 1.40597525e-03 6.14320682e-03 1.59422282e-02 | 1.40597525e-03 6.14320682e-03 1.59422282e-02 11 -2.09941134e-02 -1.00582170e-03 4.08606078e-03 | -2.09941134e-02 -1.00582170e-03 4.08606078e-03 12 -1.13021392e-01 -8.76339888e-02 -1.46167228e-01 | -1.13021392e-01 -8.76339888e-02 -1.46167228e-01 13 8.99010211e-02 1.10917470e-01 1.55440513e-01 | 8.99010211e-02 1.10917470e-01 1.55440513e-01 14 -4.40124571e+01 -4.71910564e+01 -3.83373842e+01 | -4.40124571e+01 -4.71910564e+01 -3.83373842e+01 15 4.40066046e+01 4.72021835e+01 3.83378864e+01 | 4.40066046e+01 4.72021835e+01 3.83378864e+01 16 1.32852306e-02 -4.80521440e-03 1.50335357e-02 | 1.32852306e-02 -4.80521440e-03 1.50335357e-02 17 -7.17007692e+01 9.63937730e+01 -4.05212979e+01 | -7.17007692e+01 9.63937730e+01 -4.05212979e+01 18 -1.55700433e-01 -2.29581702e-02 -4.15136693e-01 | -1.55700433e-01 -2.29581702e-02 -4.15136693e-01 19 -4.15089276e-03 1.02662449e-01 3.29164449e-01 | -4.15089276e-03 1.02662449e-01 3.29164449e-01 20 6.87724203e+01 -9.51379449e+01 4.25508872e+01 | 6.87724203e+01 -9.51379449e+01 4.25508872e+01 21 5.65594528e+00 3.34724803e+00 -3.36570072e+01 | 5.65594528e+00 3.34724803e+00 -3.36570072e+01 22 -2.48645009e-03 -5.51660875e-02 -2.94582837e-03 | -2.48645009e-03 -5.51660875e-02 -2.94582837e-03 23 -4.19142561e+00 6.89748075e+00 -3.68728056e+00 | -4.19142561e+00 6.89748075e+00 -3.68728056e+00 24 1.21615096e-02 1.04520089e-02 -3.70418431e-02 | 1.21615096e-02 1.04520089e-02 -3.70418431e-02 25 6.35292990e-03 -2.54845112e-02 -9.47196504e-03 | 6.35292990e-03 -2.54845112e-02 -9.47196504e-03 26 -7.28952983e+01 -9.26265613e+01 -6.62371855e+01 | -7.28952983e+01 -9.26265613e+01 -6.62371855e+01 27 7.28856617e+01 9.26174481e+01 6.62468602e+01 | 7.28856617e+01 9.26174481e+01 6.62468602e+01 28 -5.80224405e-03 -7.03588894e-03 4.26153264e-03 | -5.80224405e-03 -7.03588894e-03 4.26153264e-03 29 -2.35211834e-02 -6.37040559e-03 4.59660699e-03 | -2.35211834e-02 -6.37040559e-03 4.59660699e-03 30 1.51487520e-01 -8.64750195e-02 1.27471965e-01 | 1.51487520e-01 -8.64750195e-02 1.27471965e-01 31 -5.79595018e-03 -1.75992321e-02 -1.93098781e-03 | -5.79595018e-03 -1.75992321e-02 -1.93098781e-03 32 -1.78559889e+00 -1.29650449e+00 -5.82763440e-01 | -1.78559889e+00 -1.29650449e+00 -5.82763440e-01 33 1.80031397e+00 1.32110674e+00 5.98771014e-01 | 1.80031397e+00 1.32110674e+00 5.98771014e-01 34 2.18003953e-02 -2.49030998e-02 4.96797664e-02 | 2.18003953e-02 -2.49030998e-02 4.96797664e-02 35 9.90943540e-03 5.01308101e-03 -1.42455054e-02 | 9.90943540e-03 5.01308101e-03 -1.42455054e-02 36 -5.48842292e-04 2.05181499e-02 -3.77800209e-03 | -5.48842292e-04 2.05181499e-02 -3.77800209e-03 37 -1.29808528e-02 -1.83067148e-02 -1.89237859e-02 | -1.29808528e-02 -1.83067148e-02 -1.89237859e-02 38 1.77242995e-02 1.18786143e-03 -1.55318474e-02 | 1.77242995e-02 1.18786143e-03 -1.55318474e-02 39 8.64411067e-03 -2.88337787e-03 -2.39772660e-02 | 8.64411067e-03 -2.88337787e-03 -2.39772660e-02 40 3.20450896e-02 -4.04416178e-03 2.95402917e-02 | 3.20450896e-02 -4.04416178e-03 2.95402917e-02 41 -5.29397291e-04 4.99566513e-03 2.93156532e-03 | -5.29397291e-04 4.99566513e-03 2.93156532e-03 42 -1.19680710e+03 -9.04355441e+02 -9.83270274e+02 | -1.19680710e+03 -9.04355441e+02 -9.83270274e+02 43 1.19677898e+03 9.04353348e+02 9.83268402e+02 | 1.19677898e+03 9.04353348e+02 9.83268402e+02 44 -1.41738187e-01 -2.22789118e-01 -2.41743757e-01 | -1.41738187e-01 -2.22789118e-01 -2.41743757e-01 45 1.29394980e-01 2.34948950e-01 2.31239832e-01 | 1.29394980e-01 2.34948950e-01 2.31239832e-01 46 -1.51497291e+03 -1.00332593e+03 2.85387654e+02 | -1.51497291e+03 -1.00332593e+03 2.85387654e+02 47 1.51498528e+03 1.00334932e+03 -2.85426723e+02 | 1.51498528e+03 1.00334932e+03 -2.85426723e+02 48 -5.82655192e-02 7.61440886e-02 4.49786905e-02 | -5.82655192e-02 7.61440886e-02 4.49786905e-02 49 -1.24030169e-02 3.22043498e-03 6.36965619e-03 | -1.24030169e-02 3.22043498e-03 6.36965619e-03 50 4.22917582e+00 -6.87949240e+00 3.68758644e+00 | 4.22917582e+00 -6.87949240e+00 3.68758644e+00 51 -5.99016782e-02 6.36799191e-02 -6.14317889e-02 | -5.99016782e-02 6.36799191e-02 -6.14317889e-02 52 3.64640805e-03 -4.87619389e-03 1.03844650e-02 | 3.64640805e-03 -4.87619389e-03 1.03844650e-02 53 -3.07722580e-03 -3.39687794e-03 -1.97910013e-02 | -3.07722580e-03 -3.39687794e-03 -1.97910013e-02 54 -3.60402200e-03 -3.21901082e-02 -3.24453780e-02 | -3.60402200e-03 -3.21901082e-02 -3.24453780e-02 55 2.15444798e-02 1.85964079e-02 1.78089982e-02 | 2.15444798e-02 1.85964079e-02 1.78089982e-02 56 -1.91551678e+01 -2.85674434e+00 2.93600265e+01 | -1.91551678e+01 -2.85674434e+00 2.93600265e+01 57 1.34939032e+01 -4.97700012e-01 4.30132509e+00 | 1.34939032e+01 -4.97700012e-01 4.30132509e+00 58 -3.71273752e-03 -1.17397000e-02 -9.84979196e-04 | -3.71273752e-03 -1.17397000e-02 -9.84979196e-04 59 -1.32858104e-02 -1.24474737e-02 -1.70393095e-03 | -1.32858104e-02 -1.24474737e-02 -1.70393095e-03 60 -6.07598853e-03 -1.05546251e-02 -1.27617970e-02 | -6.07598853e-03 -1.05546251e-02 -1.27617970e-02 61 -1.28615093e-02 -4.15245539e-03 -1.33932906e-02 | -1.28615093e-02 -4.15245539e-03 -1.33932906e-02 62 4.88894194e-02 -1.03858435e-01 4.23144271e-02 | 4.88894194e-02 -1.03858435e-01 4.23144271e-02 63 9.00140819e-04 -5.85138508e-03 -8.55871708e-03 | 9.00140819e-04 -5.85138508e-03 -8.55871708e-03 ------------------------------------------------------------------------------------------------------------------------- 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 = [60, 16, 15, 34, 14, 55, 8, 27, 6, 10, 9, 63, 53, 23, 4, 2, 1, 59, 30, 35, 54, 47, 36, 13, 39, 48, 49, 7, 29, 28, 18, 38, 51, 37, 3, 19, 22, 33, 31, 24, 61, 42, 41, 45, 46, 43, 44, 21, 25, 26, 57, 32, 56, 12, 20, 5, 52, 50, 62, 17, 0, 40, 58, 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)) = 18857.0559451 V(r_1,...,r_N) = 18857.0559451 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 -1.27003349e+03 -1.26217457e+03 -5.60313699e+02 | -1.27003349e+03 -1.26217457e+03 -5.60313699e+02 1 1.20290485e+03 8.16632129e+02 7.42252614e+02 | 1.20290485e+03 8.16632129e+02 7.42252614e+02 2 1.06611136e+02 4.45081109e+02 -2.32592213e+02 | 1.06611136e+02 4.45081109e+02 -2.32592213e+02 3 1.50814091e+04 -1.55341778e+04 -1.89773961e+04 | 1.50814091e+04 -1.55341778e+04 -1.89773961e+04 4 2.12297591e+00 9.05371413e+00 1.48051236e+00 | 2.12297591e+00 9.05371413e+00 1.48051236e+00 5 3.56037430e+02 -2.52114968e+02 -4.39103992e+02 | 3.56037430e+02 -2.52114968e+02 -4.39103992e+02 6 -3.28016410e+01 1.16299323e+01 4.79054839e+01 | -3.28016410e+01 1.16299323e+01 4.79054839e+01 7 -1.33519996e+02 -5.15718561e+01 1.59508766e+02 | -1.33519996e+02 -5.15718561e+01 1.59508766e+02 8 -1.51033254e-01 3.38007455e+00 2.86877907e+00 | -1.51033254e-01 3.38007455e+00 2.86877907e+00 9 -6.34656903e+02 1.69714435e+02 -5.31889577e+02 | -6.34656903e+02 1.69714435e+02 -5.31889577e+02 10 2.71593412e+01 -3.30486653e+01 1.15961950e+01 | 2.71593412e+01 -3.30486653e+01 1.15961950e+01 11 5.02296696e+01 -1.64690952e+02 -1.45400922e+02 | 5.02296696e+01 -1.64690952e+02 -1.45400922e+02 12 -3.30746642e+03 -4.17819235e+03 -1.06381066e+03 | -3.30746642e+03 -4.17819235e+03 -1.06381066e+03 13 3.94651258e+03 3.99168516e+03 1.59086827e+03 | 3.94651258e+03 3.99168516e+03 1.59086827e+03 14 2.87843323e+01 5.89814776e+00 3.62396782e+01 | 2.87843323e+01 5.89814776e+00 3.62396782e+01 15 -5.49469026e+03 -8.59844356e+03 8.44617658e+03 | -5.49469026e+03 -8.59844356e+03 8.44617658e+03 16 -7.92321000e+03 -6.59162196e+03 -1.00628528e+04 | -7.92321000e+03 -6.59162196e+03 -1.00628528e+04 17 7.93549397e+03 6.58138331e+03 1.00751852e+04 | 7.93549397e+03 6.58138331e+03 1.00751852e+04 18 -6.48885824e+01 -3.55953880e+01 6.46666255e+00 | -6.48885824e+01 -3.55953880e+01 6.46666255e+00 19 6.99338414e+01 2.73430863e+01 4.12345910e+00 | 6.99338414e+01 2.73430863e+01 4.12345910e+00 20 -1.50356452e+04 1.56132521e+04 1.88533162e+04 | -1.50356452e+04 1.56132521e+04 1.88533162e+04 21 -5.41266764e+02 -1.33235224e+02 2.57413039e+02 | -5.41266764e+02 -1.33235224e+02 2.57413039e+02 22 -3.90208184e+03 -9.72873423e+03 -1.08792107e+04 | -3.90208184e+03 -9.72873423e+03 -1.08792107e+04 23 3.91361267e+03 9.71720489e+03 1.08797330e+04 | 3.91361267e+03 9.71720489e+03 1.08797330e+04 24 -1.58432966e+01 -2.04065325e+01 -7.93392053e+01 | -1.58432966e+01 -2.04065325e+01 -7.93392053e+01 25 2.39287691e+01 6.58372154e+01 5.73311562e+00 | 2.39287691e+01 6.58372154e+01 5.73311562e+00 26 -1.88003869e+01 -7.44484125e+00 -2.09838190e+01 | -1.88003869e+01 -7.44484125e+00 -2.09838190e+01 27 2.44239933e+00 -5.73079163e+00 3.41764076e+01 | 2.44239933e+00 -5.73079163e+00 3.41764076e+01 28 5.13183834e+03 8.57961034e+03 -8.61451178e+03 | 5.13183834e+03 8.57961034e+03 -8.61451178e+03 29 2.97282101e+02 2.80452258e+02 2.08355824e+02 | 2.97282101e+02 2.80452258e+02 2.08355824e+02 30 -2.06382512e+03 -3.90693231e+03 -4.97847876e+03 | -2.06382512e+03 -3.90693231e+03 -4.97847876e+03 31 2.59947603e+03 4.04019112e+03 4.73507433e+03 | 2.59947603e+03 4.04019112e+03 4.73507433e+03 32 -6.15968410e+02 -1.10927498e+03 -5.19366669e+02 | -6.15968410e+02 -1.10927498e+03 -5.19366669e+02 33 1.16671956e+03 7.96298103e+02 -4.14287049e+02 | 1.16671956e+03 7.96298103e+02 -4.14287049e+02 34 -3.14666569e+02 2.88222109e+02 4.23991195e+02 | -3.14666569e+02 2.88222109e+02 4.23991195e+02 35 -1.48335795e+04 2.89255251e+04 -1.50954853e+04 | -1.48335795e+04 2.89255251e+04 -1.50954853e+04 36 -1.95464946e+03 -2.70073534e+03 -1.11787589e+03 | -1.95464946e+03 -2.70073534e+03 -1.11787589e+03 37 1.95542060e+03 2.71064479e+03 1.10566237e+03 | 1.95542060e+03 2.71064479e+03 1.10566237e+03 38 -5.81232939e+02 2.97085793e+02 9.48126531e+02 | -5.81232939e+02 2.97085793e+02 9.48126531e+02 39 1.32055714e+00 8.75054345e-01 -9.61115675e+00 | 1.32055714e+00 8.75054345e-01 -9.61115675e+00 40 7.61032965e+00 -6.26576705e-01 -4.68377537e+00 | 7.61032965e+00 -6.26576705e-01 -4.68377537e+00 41 6.40750412e+02 -1.00433405e+03 -4.02690801e+02 | 6.40750412e+02 -1.00433405e+03 -4.02690801e+02 42 3.09592713e+01 -5.81688672e+01 9.09667314e+01 | 3.09592713e+01 -5.81688672e+01 9.09667314e+01 43 4.39675080e+00 9.66547107e+00 5.09459737e+00 | 4.39675080e+00 9.66547107e+00 5.09459737e+00 44 -4.49017365e+01 -8.37293165e+01 -9.83435138e+01 | -4.49017365e+01 -8.37293165e+01 -9.83435138e+01 45 3.91854964e+01 8.94351593e+01 9.28941898e+01 | 3.91854964e+01 8.94351593e+01 9.28941898e+01 46 1.41581825e+04 -2.79873502e+04 1.55457239e+04 | 1.41581825e+04 -2.79873502e+04 1.55457239e+04 47 -8.69946503e+00 -5.46837070e+00 -4.21018108e+00 | -8.69946503e+00 -5.46837070e+00 -4.21018108e+00 48 -1.55791431e+03 -1.37792430e+03 -1.46836672e+03 | -1.55791431e+03 -1.37792430e+03 -1.46836672e+03 49 1.49496558e+03 1.33189622e+03 1.50232535e+03 | 1.49496558e+03 1.33189622e+03 1.50232535e+03 50 -3.45827982e+03 -6.96021933e+03 -3.54979393e+03 | -3.45827982e+03 -6.96021933e+03 -3.54979393e+03 51 3.07862064e+03 7.74669781e+03 2.82111259e+03 | 3.07862064e+03 7.74669781e+03 2.82111259e+03 52 3.84535162e+02 -8.52322917e+02 5.73907119e+02 | 3.84535162e+02 -8.52322917e+02 5.73907119e+02 53 -1.08277554e+01 3.84315110e+01 1.03881598e+02 | -1.08277554e+01 3.84315110e+01 1.03881598e+02 54 -2.37465860e+02 -6.99443337e+02 -3.50584628e+02 | -2.37465860e+02 -6.99443337e+02 -3.50584628e+02 55 2.43734368e+02 6.93797999e+02 3.44733241e+02 | 2.43734368e+02 6.93797999e+02 3.44733241e+02 56 -2.57990449e+02 -3.67621756e+02 -5.90737349e+02 | -2.57990449e+02 -3.67621756e+02 -5.90737349e+02 57 1.43747947e+04 -1.48541122e+04 -1.25071487e+04 | 1.43747947e+04 -1.48541122e+04 -1.25071487e+04 58 -8.71506834e+00 -8.93430787e+00 -1.01602733e-01 | -8.71506834e+00 -8.93430787e+00 -1.01602733e-01 59 -4.32245686e+00 -3.38475572e+00 5.87250299e-01 | -4.32245686e+00 -3.38475572e+00 5.87250299e-01 60 3.24443441e+02 -2.79352706e+02 2.18082768e+02 | 3.24443441e+02 -2.79352706e+02 2.18082768e+02 61 3.12815815e+01 6.71256090e+00 1.61112209e+01 | 3.12815815e+01 6.71256090e+00 1.61112209e+01 62 -1.43861682e+04 1.55661884e+04 1.28299762e+04 | -1.43861682e+04 1.55661884e+04 1.28299762e+04 63 1.56248207e+00 -2.70587567e+00 -2.47948174e+00 | 1.56248207e+00 -2.70587567e+00 -2.47948174e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [23, 24, 49, 54, 43, 35, 28, 62, 10, 53, 8, 21, 27, 47, 18, 60, 45, 42, 14, 55, 22, 11, 20, 0, 1, 52, 63, 12, 6, 48, 33, 57, 56, 30, 38, 5, 50, 46, 34, 44, 41, 40, 17, 4, 39, 16, 37, 13, 29, 2, 36, 61, 25, 9, 3, 19, 32, 31, 59, 58, 15, 51, 7, 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)) = 391786.531678 V(r_1,...,r_N) = 391786.531678 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 -3.58187219e+01 -3.52652584e+01 -1.43631397e+01 | -3.58187219e+01 -3.52652584e+01 -1.43631397e+01 1 -1.32139906e+03 -1.94952844e+03 -2.40473305e+02 | -1.32139906e+03 -1.94952844e+03 -2.40473305e+02 2 -6.82816815e+03 -6.42762581e+03 -1.78479066e+03 | -6.82816815e+03 -6.42762581e+03 -1.78479066e+03 3 4.87048567e+03 5.92605353e+03 2.74914384e+03 | 4.87048567e+03 5.92605353e+03 2.74914384e+03 4 -1.41436587e+04 -3.40761357e+04 -2.50887552e+04 | -1.41436587e+04 -3.40761357e+04 -2.50887552e+04 5 1.34591575e+04 3.36644859e+04 2.53136139e+04 | 1.34591575e+04 3.36644859e+04 2.53136139e+04 6 -1.14293054e+03 -2.70190090e+03 -2.91222516e+03 | -1.14293054e+03 -2.70190090e+03 -2.91222516e+03 7 1.92904750e+02 3.35464041e+03 2.44364608e+03 | 1.92904750e+02 3.35464041e+03 2.44364608e+03 8 -1.09023446e+02 -1.34785566e+02 -1.55222773e+02 | -1.09023446e+02 -1.34785566e+02 -1.55222773e+02 9 -3.45184682e+04 2.93293029e+04 -3.61499132e+04 | -3.45184682e+04 2.93293029e+04 -3.61499132e+04 10 -2.22729871e+03 -1.53033579e+03 -2.04333143e+03 | -2.22729871e+03 -1.53033579e+03 -2.04333143e+03 11 2.70443936e+03 1.87295643e+03 1.45271796e+03 | 2.70443936e+03 1.87295643e+03 1.45271796e+03 12 4.07451185e+04 -3.55355563e+04 3.10490213e+04 | 4.07451185e+04 -3.55355563e+04 3.10490213e+04 13 1.64389741e+03 -1.19951618e+02 6.30758085e+02 | 1.64389741e+03 -1.19951618e+02 6.30758085e+02 14 -6.80957106e+03 5.84628065e+03 4.49433891e+03 | -6.80957106e+03 5.84628065e+03 4.49433891e+03 15 -2.07566360e+05 8.85069972e+05 -9.69510986e+05 | -2.07566360e+05 8.85069972e+05 -9.69510986e+05 16 -3.12674829e+00 4.46493915e+00 -5.10707348e-02 | -3.12674829e+00 4.46493915e+00 -5.10707348e-02 17 -5.65282925e+04 3.83503773e+04 -3.44380888e+04 | -5.65282925e+04 3.83503773e+04 -3.44380888e+04 18 9.54346212e+03 1.46176287e+04 -1.77528249e+04 | 9.54346212e+03 1.46176287e+04 -1.77528249e+04 19 -1.19190702e+04 8.13329465e+03 -3.82426891e+03 | -1.19190702e+04 8.13329465e+03 -3.82426891e+03 20 4.64212170e+04 -5.20559629e+04 5.30152657e+04 | 4.64212170e+04 -5.20559629e+04 5.30152657e+04 21 7.56570041e+03 -4.11396487e+04 -8.81468823e+04 | 7.56570041e+03 -4.11396487e+04 -8.81468823e+04 22 -2.19050456e+01 8.29613064e+01 -1.01463586e+02 | -2.19050456e+01 8.29613064e+01 -1.01463586e+02 23 -1.37505939e+01 2.77837583e+01 5.88244190e-01 | -1.37505939e+01 2.77837583e+01 5.88244190e-01 24 4.02046496e+03 1.48814477e+03 -1.81554629e+03 | 4.02046496e+03 1.48814477e+03 -1.81554629e+03 25 -4.18165909e+01 -2.31563678e+02 1.17529023e+02 | -4.18165909e+01 -2.31563678e+02 1.17529023e+02 26 -3.73202105e+01 2.23161866e+02 -3.34598135e+02 | -3.73202105e+01 2.23161866e+02 -3.34598135e+02 27 9.42177185e+01 2.88673186e+01 2.16638257e+02 | 9.42177185e+01 2.88673186e+01 2.16638257e+02 28 -1.44126119e+04 6.86734193e+04 -6.20539269e+04 | -1.44126119e+04 6.86734193e+04 -6.20539269e+04 29 7.86909331e+02 -9.54493448e+01 -5.82856201e+02 | 7.86909331e+02 -9.54493448e+01 -5.82856201e+02 30 1.21707238e+04 -7.83473678e+03 3.10587800e+03 | 1.21707238e+04 -7.83473678e+03 3.10587800e+03 31 1.72647920e+02 1.07749393e+02 1.31934789e+02 | 1.72647920e+02 1.07749393e+02 1.31934789e+02 32 -2.32056078e+01 -2.80941327e+01 -3.53122485e+01 | -2.32056078e+01 -2.80941327e+01 -3.53122485e+01 33 1.26972517e+05 -1.24509678e+05 -2.36845383e+05 | 1.26972517e+05 -1.24509678e+05 -2.36845383e+05 34 -4.51456297e+02 -1.47366572e+03 -9.39569331e+02 | -4.51456297e+02 -1.47366572e+03 -9.39569331e+02 35 -7.96405559e+02 1.86858053e+03 -3.35212452e+02 | -7.96405559e+02 1.86858053e+03 -3.35212452e+02 36 -3.20633260e+01 -1.54392921e+01 -9.34330198e+00 | -3.20633260e+01 -1.54392921e+01 -9.34330198e+00 37 1.62489872e+01 -2.39966871e+01 3.81355930e+01 | 1.62489872e+01 -2.39966871e+01 3.81355930e+01 38 -1.26989199e+05 1.24501129e+05 2.36805509e+05 | -1.26989199e+05 1.24501129e+05 2.36805509e+05 39 3.76819130e+01 4.13791870e+01 7.18051792e+01 | 3.76819130e+01 4.13791870e+01 7.18051792e+01 40 -9.98315453e+02 -1.06610621e+03 -6.28652826e+02 | -9.98315453e+02 -1.06610621e+03 -6.28652826e+02 41 1.19462476e+03 5.34337789e+02 -7.20331978e+01 | 1.19462476e+03 5.34337789e+02 -7.20331978e+01 42 2.21273299e+05 -9.53025734e+05 1.03203435e+06 | 2.21273299e+05 -9.53025734e+05 1.03203435e+06 43 3.63980902e+03 -8.68717807e+03 -7.79436688e+03 | 3.63980902e+03 -8.68717807e+03 -7.79436688e+03 44 1.52901531e+02 -1.88155167e+02 1.99564517e+02 | 1.52901531e+02 -1.88155167e+02 1.99564517e+02 45 2.52098648e+01 1.97274876e+01 1.12175575e+01 | 2.52098648e+01 1.97274876e+01 1.12175575e+01 46 1.77622882e+03 -9.04969044e+02 2.23800962e+03 | 1.77622882e+03 -9.04969044e+02 2.23800962e+03 47 1.63807357e+01 8.94105618e+00 2.94320090e+01 | 1.63807357e+01 8.94105618e+00 2.94320090e+01 48 -6.21169567e+04 -2.14629875e+04 -8.57781554e+04 | -6.21169567e+04 -2.14629875e+04 -8.57781554e+04 49 5.94698869e+04 2.29624219e+04 8.46886775e+04 | 5.94698869e+04 2.29624219e+04 8.46886775e+04 50 -8.01882067e+03 4.06868588e+04 8.86655557e+04 | -8.01882067e+03 4.06868588e+04 8.86655557e+04 51 9.72333096e+00 1.08469041e+02 8.71175539e+01 | 9.72333096e+00 1.08469041e+02 8.71175539e+01 52 1.54046624e+03 -2.04441765e+03 2.61218110e+02 | 1.54046624e+03 -2.04441765e+03 2.61218110e+02 53 7.60038714e+02 8.40293937e+02 1.28264067e+03 | 7.60038714e+02 8.40293937e+02 1.28264067e+03 54 -9.05561470e+02 -6.45146038e+02 -9.17015665e+02 | -9.05561470e+02 -6.45146038e+02 -9.17015665e+02 55 9.08438030e+02 6.43562447e+02 9.13756630e+02 | 9.08438030e+02 6.43562447e+02 9.13756630e+02 56 2.08640550e+02 1.97472141e+02 -1.44861248e+02 | 2.08640550e+02 1.97472141e+02 -1.44861248e+02 57 6.89822287e+04 -1.04534714e+05 -8.57596406e+04 | 6.89822287e+04 -1.04534714e+05 -8.57596406e+04 58 -8.98066937e+02 -2.08284934e+02 4.80968866e+02 | -8.98066937e+02 -2.08284934e+02 4.80968866e+02 59 1.22816839e+02 2.79265877e+02 1.08268943e+02 | 1.22816839e+02 2.79265877e+02 1.08268943e+02 60 -3.74026952e+03 8.00789552e+03 6.42527608e+03 | -3.74026952e+03 8.00789552e+03 6.42527608e+03 61 4.96636161e+02 4.70562769e+02 1.32501862e+03 | 4.96636161e+02 4.70562769e+02 1.32501862e+03 62 -7.51429815e+05 -8.91105654e+05 -5.95421367e+05 | -7.51429815e+05 -8.91105654e+05 -5.95421367e+05 63 6.82085602e+05 9.95820223e+05 6.81243882e+05 | 6.82085602e+05 9.95820223e+05 6.81243882e+05 ------------------------------------------------------------------------------------------------------------------------- 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 = [27, 14, 19, 58, 57, 33, 30, 15, 56, 35, 18, 17, 44, 45, 1, 7, 50, 11, 10, 2, 23, 41, 34, 20, 62, 47, 52, 0, 29, 28, 6, 53, 40, 5, 22, 9, 48, 43, 46, 42, 32, 21, 39, 37, 12, 13, 38, 25, 36, 51, 16, 49, 26, 31, 61, 63, 8, 4, 3, 60, 59, 54, 24, 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)) = 169595.047561 V(r_1,...,r_N) = 169595.047561 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 -9.85799867e+01 -1.45139000e+02 -4.01998638e+01 | -9.85799867e+01 -1.45139000e+02 -4.01998638e+01 1 -2.98054900e+04 -2.53375571e+04 2.60821142e+04 | -2.98054900e+04 -2.53375571e+04 2.60821142e+04 2 2.99382932e+04 2.54582563e+04 -2.60608236e+04 | 2.99382932e+04 2.54582563e+04 -2.60608236e+04 3 1.22531852e+02 -4.75140958e+02 5.13052731e+02 | 1.22531852e+02 -4.75140958e+02 5.13052731e+02 4 -9.92262372e+04 -3.90426284e+04 -6.24756475e+04 | -9.92262372e+04 -3.90426284e+04 -6.24756475e+04 5 9.92260186e+04 3.90530403e+04 6.24772475e+04 | 9.92260186e+04 3.90530403e+04 6.24772475e+04 6 -1.54226844e+05 -1.26033475e+05 -1.31480810e+05 | -1.54226844e+05 -1.26033475e+05 -1.31480810e+05 7 1.54224362e+05 1.26049663e+05 1.31508594e+05 | 1.54224362e+05 1.26049663e+05 1.31508594e+05 8 -1.86282977e+02 -1.03939335e+02 -3.61609143e+01 | -1.86282977e+02 -1.03939335e+02 -3.61609143e+01 9 -3.41359035e+03 -4.53499025e+03 2.15128517e+03 | -3.41359035e+03 -4.53499025e+03 2.15128517e+03 10 3.55712106e+03 4.46880898e+03 -2.28043362e+03 | 3.55712106e+03 4.46880898e+03 -2.28043362e+03 11 2.01185870e+04 -9.08452184e+04 -9.30356354e+04 | 2.01185870e+04 -9.08452184e+04 -9.30356354e+04 12 -6.07565870e+04 -1.23836412e+05 -1.24965571e+04 | -6.07565870e+04 -1.23836412e+05 -1.24965571e+04 13 6.07957454e+04 1.23785601e+05 1.24269252e+04 | 6.07957454e+04 1.23785601e+05 1.24269252e+04 14 -2.41290812e+03 -3.36521965e+03 -5.04774120e+03 | -2.41290812e+03 -3.36521965e+03 -5.04774120e+03 15 8.14907587e+02 4.31136512e+03 3.86257170e+03 | 8.14907587e+02 4.31136512e+03 3.86257170e+03 16 -3.50518650e+01 -9.61148417e+00 -3.35404202e-01 | -3.50518650e+01 -9.61148417e+00 -3.35404202e-01 17 -3.09809920e+04 3.40665825e+04 -7.59520220e+04 | -3.09809920e+04 3.40665825e+04 -7.59520220e+04 18 3.93852439e+01 -2.37632639e+02 -4.61175563e+02 | 3.93852439e+01 -2.37632639e+02 -4.61175563e+02 19 8.37186535e+02 1.76023554e+03 1.97464959e+02 | 8.37186535e+02 1.76023554e+03 1.97464959e+02 20 2.96026122e+04 -3.51549541e+04 7.61269295e+04 | 2.96026122e+04 -3.51549541e+04 7.61269295e+04 21 -1.14790259e+04 9.89297541e+03 -9.46606959e+03 | -1.14790259e+04 9.89297541e+03 -9.46606959e+03 22 7.88562363e+00 -5.22765113e+02 -1.09459195e+02 | 7.88562363e+00 -5.22765113e+02 -1.09459195e+02 23 -8.00655912e+00 5.24971711e+02 1.22378457e+02 | -8.00655912e+00 5.24971711e+02 1.22378457e+02 24 3.59545490e+02 1.06221607e+02 -5.88320275e+02 | 3.59545490e+02 1.06221607e+02 -5.88320275e+02 25 -9.70108048e+01 9.30234095e+01 -3.31415808e+01 | -9.70108048e+01 9.30234095e+01 -3.31415808e+01 26 -3.87925817e+03 -9.59607151e+02 -3.27299765e+03 | -3.87925817e+03 -9.59607151e+02 -3.27299765e+03 27 3.87294335e+03 9.56034902e+02 3.27913647e+03 | 3.87294335e+03 9.56034902e+02 3.27913647e+03 28 -2.21741386e+04 8.97634033e+04 9.10309026e+04 | -2.21741386e+04 8.97634033e+04 9.10309026e+04 29 2.19395125e+03 1.10277997e+03 2.14202651e+03 | 2.19395125e+03 1.10277997e+03 2.14202651e+03 30 4.34080870e+02 5.95365484e+02 -3.05668083e+02 | 4.34080870e+02 5.95365484e+02 -3.05668083e+02 31 6.82001512e+01 2.46478461e+01 2.21454106e+00 | 6.82001512e+01 2.46478461e+01 2.21454106e+00 32 -2.60761174e+03 -1.18924232e+03 -3.92723681e+03 | -2.60761174e+03 -1.18924232e+03 -3.92723681e+03 33 4.01680388e+01 1.78227182e+02 3.42814582e+03 | 4.01680388e+01 1.78227182e+02 3.42814582e+03 34 2.12382012e+03 1.63204948e+03 -9.77989830e+02 | 2.12382012e+03 1.63204948e+03 -9.77989830e+02 35 1.52185701e+01 1.55895141e+01 -6.31251063e+00 | 1.52185701e+01 1.55895141e+01 -6.31251063e+00 36 6.81669799e+02 -8.02400264e+02 1.28259857e+03 | 6.81669799e+02 -8.02400264e+02 1.28259857e+03 37 -2.27692029e+04 -3.64721819e+04 5.20638487e+04 | -2.27692029e+04 -3.64721819e+04 5.20638487e+04 38 -2.54965624e+02 1.64001875e+02 1.70142528e+02 | -2.54965624e+02 1.64001875e+02 1.70142528e+02 39 2.52974741e+01 1.83067961e+01 5.00320068e+00 | 2.52974741e+01 1.83067961e+01 5.00320068e+00 40 -8.15907818e+00 2.83966577e+00 4.42575078e-01 | -8.15907818e+00 2.83966577e+00 4.42575078e-01 41 -2.04426837e+02 1.05834657e+02 -1.32936616e+02 | -2.04426837e+02 1.05834657e+02 -1.32936616e+02 42 1.58616028e+03 -7.91248459e+02 1.26846676e+03 | 1.58616028e+03 -7.91248459e+02 1.26846676e+03 43 9.05840459e+01 -6.59850199e+01 -5.86110324e+01 | 9.05840459e+01 -6.59850199e+01 -5.86110324e+01 44 1.85828787e+01 -2.85892699e+02 2.08435044e+01 | 1.85828787e+01 -2.85892699e+02 2.08435044e+01 45 1.61549075e+02 1.43091494e+02 1.54418407e+02 | 1.61549075e+02 1.43091494e+02 1.54418407e+02 46 2.27375810e+04 3.64750851e+04 -5.20357524e+04 | 2.27375810e+04 3.64750851e+04 -5.20357524e+04 47 -3.86778115e+02 -5.05124057e+02 6.25175688e+02 | -3.86778115e+02 -5.05124057e+02 6.25175688e+02 48 -1.47348765e+01 -1.33713682e+01 -1.65216554e+01 | -1.47348765e+01 -1.33713682e+01 -1.65216554e+01 49 -8.70756524e+02 2.96118765e+02 -4.68651543e+02 | -8.70756524e+02 2.96118765e+02 -4.68651543e+02 50 -9.87357049e+02 1.63592458e+03 2.01380704e+03 | -9.87357049e+02 1.63592458e+03 2.01380704e+03 51 -1.96004134e+05 4.18309495e+05 -1.67599186e+05 | -1.96004134e+05 4.18309495e+05 -1.67599186e+05 52 -2.91878089e+03 -7.35650071e+02 -8.17572754e+03 | -2.91878089e+03 -7.35650071e+02 -8.17572754e+03 53 3.93038971e+03 2.61739066e+02 8.61685644e+03 | 3.93038971e+03 2.61739066e+02 8.61685644e+03 54 -7.68435982e+03 -8.71843611e+03 -1.07325381e+04 | -7.68435982e+03 -8.71843611e+03 -1.07325381e+04 55 7.53285079e+03 8.86163319e+03 1.08087493e+04 | 7.53285079e+03 8.86163319e+03 1.08087493e+04 56 1.20388248e+04 -1.21756701e+04 7.87068125e+03 | 1.20388248e+04 -1.21756701e+04 7.87068125e+03 57 -1.32163314e+04 -1.95044796e+04 1.36806311e+04 | -1.32163314e+04 -1.95044796e+04 1.36806311e+04 58 -5.92537992e+04 -7.28697413e+04 -1.12084813e+05 | -5.92537992e+04 -7.28697413e+04 -1.12084813e+05 59 7.24740416e+04 9.24085142e+04 9.83542137e+04 | 7.24740416e+04 9.24085142e+04 9.83542137e+04 60 -7.93806575e+02 -1.36943204e+02 -1.46254865e+03 | -7.93806575e+02 -1.36943204e+02 -1.46254865e+03 61 1.08835794e+03 6.54835229e+02 9.28726846e+02 | 1.08835794e+03 6.54835229e+02 9.28726846e+02 62 1.95996863e+05 -4.18300645e+05 1.67613985e+05 | 1.95996863e+05 -4.18300645e+05 1.67613985e+05 63 -1.08587611e-01 -4.95997904e+00 -7.55584330e+00 | -1.08587611e-01 -4.95997904e+00 -7.55584330e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [44, 30, 59, 46, 12, 54, 47, 26, 50, 15, 58, 61, 4, 34, 39, 9, 32, 24, 25, 57, 56, 60, 45, 42, 17, 18, 7, 48, 51, 33, 1, 35, 16, 29, 13, 31, 40, 53, 63, 14, 36, 52, 23, 62, 0, 22, 3, 6, 27, 55, 8, 28, 41, 37, 5, 49, 20, 19, 10, 2, 21, 11, 43, 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)) = 2097.3641478 V(r_1,...,r_N) = 2097.3641478 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 1.92192080e+00 9.75140320e-02 2.11364749e+00 | 1.92192080e+00 9.75140320e-02 2.11364749e+00 1 -1.68073264e+00 1.77288023e+00 -7.11534368e-01 | -1.68073264e+00 1.77288023e+00 -7.11534368e-01 2 2.08683283e+00 1.70851853e+00 3.78495909e+00 | 2.08683283e+00 1.70851853e+00 3.78495909e+00 3 -2.04517842e+00 -2.60654563e+00 -1.26865778e+00 | -2.04517842e+00 -2.60654563e+00 -1.26865778e+00 4 -6.53292030e-03 6.89095428e-01 3.42836431e-01 | -6.53292030e-03 6.89095428e-01 3.42836431e-01 5 -3.14090907e-01 8.04576154e-01 1.29796736e+00 | -3.14090907e-01 8.04576154e-01 1.29796736e+00 6 3.30565717e+00 -1.39496792e+00 8.29710918e-01 | 3.30565717e+00 -1.39496792e+00 8.29710918e-01 7 -7.88229771e+01 -2.26382722e+02 1.45625751e+02 | -7.88229771e+01 -2.26382722e+02 1.45625751e+02 8 1.70877001e+00 1.15506169e+00 1.99303479e+00 | 1.70877001e+00 1.15506169e+00 1.99303479e+00 9 -8.95909490e+00 -7.43631897e+00 1.39632480e+01 | -8.95909490e+00 -7.43631897e+00 1.39632480e+01 10 9.36810961e+00 7.66692221e+00 -6.44600635e+00 | 9.36810961e+00 7.66692221e+00 -6.44600635e+00 11 -3.02024960e+00 -3.46965003e+00 -2.38810430e+00 | -3.02024960e+00 -3.46965003e+00 -2.38810430e+00 12 -1.83986433e+01 -1.79227274e+01 -2.04874126e+01 | -1.83986433e+01 -1.79227274e+01 -2.04874126e+01 13 1.57424455e+01 2.32593344e+01 1.70568853e+01 | 1.57424455e+01 2.32593344e+01 1.70568853e+01 14 4.02413687e-01 6.90484320e-01 1.21610090e+00 | 4.02413687e-01 6.90484320e-01 1.21610090e+00 15 1.99495504e+00 5.63775390e-01 3.48327720e+00 | 1.99495504e+00 5.63775390e-01 3.48327720e+00 16 -8.29258120e+02 1.85422579e+02 -4.52059873e+02 | -8.29258120e+02 1.85422579e+02 -4.52059873e+02 17 8.30453654e+02 -1.84502593e+02 4.53613497e+02 | 8.30453654e+02 -1.84502593e+02 4.53613497e+02 18 2.06246438e+00 2.10277094e+00 2.13179043e+00 | 2.06246438e+00 2.10277094e+00 2.13179043e+00 19 -1.20996260e+00 -4.20911450e+00 -8.13091308e-01 | -1.20996260e+00 -4.20911450e+00 -8.13091308e-01 20 7.75979053e+01 2.23788699e+02 -1.42602653e+02 | 7.75979053e+01 2.23788699e+02 -1.42602653e+02 21 4.30489307e+00 -6.11691247e-01 1.31818590e+00 | 4.30489307e+00 -6.11691247e-01 1.31818590e+00 22 1.22842922e+00 -1.27770808e-01 5.42823369e-02 | 1.22842922e+00 -1.27770808e-01 5.42823369e-02 23 -2.71259129e-01 -1.59280070e+00 -3.49415291e-01 | -2.71259129e-01 -1.59280070e+00 -3.49415291e-01 24 -8.56509143e-02 1.43456945e+00 2.69551974e+00 | -8.56509143e-02 1.43456945e+00 2.69551974e+00 25 5.02533924e+03 3.33381268e+03 -1.83395770e+03 | 5.02533924e+03 3.33381268e+03 -1.83395770e+03 26 -2.28531708e+00 6.19089257e-01 5.86410964e+00 | -2.28531708e+00 6.19089257e-01 5.86410964e+00 27 -2.42402960e+00 -2.18007984e+00 -9.19604313e-01 | -2.42402960e+00 -2.18007984e+00 -9.19604313e-01 28 -8.02884239e+03 -8.40460843e+03 -4.22710709e+03 | -8.02884239e+03 -8.40460843e+03 -4.22710709e+03 29 8.02286875e+03 8.41008758e+03 4.23061557e+03 | 8.02286875e+03 8.41008758e+03 4.23061557e+03 30 -5.02150535e+03 -3.33601830e+03 1.83319388e+03 | -5.02150535e+03 -3.33601830e+03 1.83319388e+03 31 1.67179418e+00 -3.56106196e+00 3.38930157e-01 | 1.67179418e+00 -3.56106196e+00 3.38930157e-01 32 1.70242815e+00 3.74100879e+00 1.76019221e+00 | 1.70242815e+00 3.74100879e+00 1.76019221e+00 33 2.84784883e-01 3.09930918e+00 -1.73206528e+00 | 2.84784883e-01 3.09930918e+00 -1.73206528e+00 34 1.35561883e+00 -1.85933342e+00 -1.80390392e+00 | 1.35561883e+00 -1.85933342e+00 -1.80390392e+00 35 3.27740606e+00 -5.85386937e-02 7.82553639e-03 | 3.27740606e+00 -5.85386937e-02 7.82553639e-03 36 -1.12580811e+00 1.71973590e+00 -1.46425766e+00 | -1.12580811e+00 1.71973590e+00 -1.46425766e+00 37 9.82943501e-01 1.65916540e+00 -3.17414439e+00 | 9.82943501e-01 1.65916540e+00 -3.17414439e+00 38 3.53270827e+00 -1.18967254e+00 -2.14370854e+00 | 3.53270827e+00 -1.18967254e+00 -2.14370854e+00 39 -1.73065853e-01 6.41168718e-01 -2.68321653e+00 | -1.73065853e-01 6.41168718e-01 -2.68321653e+00 40 -5.41417258e+00 1.40062690e+00 -2.89968351e+00 | -5.41417258e+00 1.40062690e+00 -2.89968351e+00 41 6.01579094e+00 2.75234231e+00 3.37976292e+00 | 6.01579094e+00 2.75234231e+00 3.37976292e+00 42 -3.78490964e+03 -4.80752066e+03 -2.63451142e+03 | -3.78490964e+03 -4.80752066e+03 -2.63451142e+03 43 3.77864478e+03 4.80746872e+03 2.63088721e+03 | 3.77864478e+03 4.80746872e+03 2.63088721e+03 44 -1.65924711e+00 2.99039514e+00 1.30785057e+00 | -1.65924711e+00 2.99039514e+00 1.30785057e+00 45 -2.01939963e+00 -1.35760223e+00 -3.81225348e+00 | -2.01939963e+00 -1.35760223e+00 -3.81225348e+00 46 -1.05835609e+00 5.45440074e-01 -2.00091513e-01 | -1.05835609e+00 5.45440074e-01 -2.00091513e-01 47 -1.79272927e+00 1.73804281e+00 -2.45035747e+00 | -1.79272927e+00 1.73804281e+00 -2.45035747e+00 48 -5.61192991e+00 -1.58975251e+01 -1.68069552e+01 | -5.61192991e+00 -1.58975251e+01 -1.68069552e+01 49 1.31928074e+01 1.61479119e+01 1.86566614e+01 | 1.31928074e+01 1.61479119e+01 1.86566614e+01 50 -1.75730413e+00 -2.41529936e+00 1.79557609e+00 | -1.75730413e+00 -2.41529936e+00 1.79557609e+00 51 1.80171186e+00 -4.34838887e+00 9.51403534e-01 | 1.80171186e+00 -4.34838887e+00 9.51403534e-01 52 -1.68772703e+00 4.18347761e-01 -2.05942387e+00 | -1.68772703e+00 4.18347761e-01 -2.05942387e+00 53 -2.19893768e+01 -2.62986164e+01 1.75205038e+01 | -2.19893768e+01 -2.62986164e+01 1.75205038e+01 54 1.68493256e+00 1.10730311e+00 6.05659048e-01 | 1.68493256e+00 1.10730311e+00 6.05659048e-01 55 -4.66232686e-01 -3.06137549e+00 -2.53557051e+00 | -4.66232686e-01 -3.06137549e+00 -2.53557051e+00 56 -4.60215497e-01 2.47017601e+00 -1.65593323e+00 | -4.60215497e-01 2.47017601e+00 -1.65593323e+00 57 -2.04570625e+02 -1.35105963e+02 2.28432936e+02 | -2.04570625e+02 -1.35105963e+02 2.28432936e+02 58 2.01960537e+02 1.26251910e+02 -2.31984903e+02 | 2.01960537e+02 1.26251910e+02 -2.31984903e+02 59 -8.83438349e-01 -6.83146528e-01 2.55430595e-01 | -8.83438349e-01 -6.83146528e-01 2.55430595e-01 60 -3.65298715e+00 9.82567364e-01 -2.69927409e+00 | -3.65298715e+00 9.82567364e-01 -2.69927409e+00 61 -9.49590900e-01 4.26949334e-01 -8.49789567e-01 | -9.49590900e-01 4.26949334e-01 -8.49789567e-01 62 2.24313491e+01 2.61687540e+01 -2.18535707e+01 | 2.24313491e+01 2.61687540e+01 -2.18535707e+01 63 3.85396869e-01 -9.85119078e-01 -6.62535496e-01 | 3.85396869e-01 -9.85119078e-01 -6.62535496e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [44, 19, 31, 17, 41, 16, 23, 13, 20, 15, 22, 57, 25, 7, 38, 9, 5, 3, 36, 1, 8, 61, 10, 6, 33, 12, 47, 49, 32, 42, 62, 2, 28, 24, 55, 40, 18, 48, 14, 54, 35, 4, 29, 58, 0, 52, 59, 26, 37, 27, 51, 50, 45, 60, 39, 34, 63, 11, 43, 46, 53, 21, 30, 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)) = 22107020.0274 V(r_1,...,r_N) = 22107020.0274 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 -4.34299351e+03 -1.39055521e+03 -4.10373820e+03 | -4.34299351e+03 -1.39055521e+03 -4.10373820e+03 1 -2.79028792e+06 4.99302424e+06 -6.81000166e+06 | -2.79028792e+06 4.99302424e+06 -6.81000166e+06 2 2.88125005e+03 -1.41043891e+03 -2.60687832e+03 | 2.88125005e+03 -1.41043891e+03 -2.60687832e+03 3 1.27875704e+07 -1.51653321e+07 -4.62619564e+06 | 1.27875704e+07 -1.51653321e+07 -4.62619564e+06 4 2.79655797e+06 -4.99611952e+06 6.81261469e+06 | 2.79655797e+06 -4.99611952e+06 6.81261469e+06 5 -1.33853324e+04 -2.07406087e+03 -7.84782366e+04 | -1.33853324e+04 -2.07406087e+03 -7.84782366e+04 6 -5.37334295e+04 -4.72566154e+04 -3.83239007e+04 | -5.37334295e+04 -4.72566154e+04 -3.83239007e+04 7 5.95014079e+05 -4.29960719e+05 -5.51771759e+05 | 5.95014079e+05 -4.29960719e+05 -5.51771759e+05 8 -3.26616028e+04 -4.68020186e+04 -1.34402045e+04 | -3.26616028e+04 -4.68020186e+04 -1.34402045e+04 9 -2.31035699e+04 -2.23894569e+04 2.62184275e+03 | -2.31035699e+04 -2.23894569e+04 2.62184275e+03 10 -1.90355513e+04 3.82286329e+04 -1.16274848e+05 | -1.90355513e+04 3.82286329e+04 -1.16274848e+05 11 7.46348489e+04 2.63744372e+04 8.16842539e+04 | 7.46348489e+04 2.63744372e+04 8.16842539e+04 12 -9.26384997e+05 -7.11610006e+05 -6.88286000e+05 | -9.26384997e+05 -7.11610006e+05 -6.88286000e+05 13 2.62077428e+06 -1.41593707e+06 -1.34982429e+06 | 2.62077428e+06 -1.41593707e+06 -1.34982429e+06 14 -4.41835659e+07 -3.03389955e+07 -3.00802158e+07 | -4.41835659e+07 -3.03389955e+07 -3.00802158e+07 15 4.42055243e+07 3.03300207e+07 3.01085635e+07 | 4.42055243e+07 3.03300207e+07 3.01085635e+07 16 -1.14050327e+04 -8.19398513e+03 -6.44398863e+03 | -1.14050327e+04 -8.19398513e+03 -6.44398863e+03 17 1.42761714e+03 1.21721028e+04 3.18129391e+03 | 1.42761714e+03 1.21721028e+04 3.18129391e+03 18 -3.07433414e+04 -3.71007685e+04 -1.18800471e+04 | -3.07433414e+04 -3.71007685e+04 -1.18800471e+04 19 1.80633131e+04 5.42283547e+04 -2.86177708e+03 | 1.80633131e+04 5.42283547e+04 -2.86177708e+03 20 -1.28132555e+07 1.51906248e+07 4.60488749e+06 | -1.28132555e+07 1.51906248e+07 4.60488749e+06 21 -1.78120088e+07 1.07413859e+07 -2.31740954e+06 | -1.78120088e+07 1.07413859e+07 -2.31740954e+06 22 -8.88030307e+05 -4.36170882e+05 -1.90934893e+05 | -8.88030307e+05 -4.36170882e+05 -1.90934893e+05 23 8.61096777e+05 4.66491546e+05 1.56064451e+05 | 8.61096777e+05 4.66491546e+05 1.56064451e+05 24 -2.58505615e+06 -2.89859709e+06 -5.33471265e+06 | -2.58505615e+06 -2.89859709e+06 -5.33471265e+06 25 5.73723785e+06 1.29649362e+06 2.72977923e+06 | 5.73723785e+06 1.29649362e+06 2.72977923e+06 26 -7.32512384e+03 -2.22564214e+05 -2.27016128e+05 | -7.32512384e+03 -2.22564214e+05 -2.27016128e+05 27 6.94535045e+04 2.29594967e+05 1.94217611e+05 | 6.94535045e+04 2.29594967e+05 1.94217611e+05 28 -3.86755075e+06 -1.81127976e+06 -1.54994159e+06 | -3.86755075e+06 -1.81127976e+06 -1.54994159e+06 29 3.90924172e+06 1.76133577e+06 1.53103941e+06 | 3.90924172e+06 1.76133577e+06 1.53103941e+06 30 -3.20928636e+06 1.59104306e+06 2.63212736e+06 | -3.20928636e+06 1.59104306e+06 2.63212736e+06 31 -5.24701481e+04 7.75435356e+04 -5.77530755e+04 | -5.24701481e+04 7.75435356e+04 -5.77530755e+04 32 -3.36465753e+03 -1.81367168e+03 -1.60465414e+03 | -3.36465753e+03 -1.81367168e+03 -1.60465414e+03 33 -1.03757039e+05 -2.40430625e+05 1.90489443e+05 | -1.03757039e+05 -2.40430625e+05 1.90489443e+05 34 6.03473774e+04 2.69987908e+05 -1.35567798e+05 | 6.03473774e+04 2.69987908e+05 -1.35567798e+05 35 -4.23352380e+06 3.37197498e+06 -7.75148933e+06 | -4.23352380e+06 3.37197498e+06 -7.75148933e+06 36 -2.23290841e+04 -1.28893714e+05 -2.44643294e+05 | -2.23290841e+04 -1.28893714e+05 -2.44643294e+05 37 8.05959462e+03 1.19950237e+05 2.62645744e+05 | 8.05959462e+03 1.19950237e+05 2.62645744e+05 38 -2.18617479e+06 -8.54062199e+06 -4.25784226e+06 | -2.18617479e+06 -8.54062199e+06 -4.25784226e+06 39 2.15726886e+06 8.53201123e+06 4.28296993e+06 | 2.15726886e+06 8.53201123e+06 4.28296993e+06 40 -7.93131541e+06 -8.66732149e+06 -1.16913806e+07 | -7.93131541e+06 -8.66732149e+06 -1.16913806e+07 41 8.00294592e+06 8.61435069e+06 1.16683613e+07 | 8.00294592e+06 8.61435069e+06 1.16683613e+07 42 -1.68795066e+06 2.09675311e+06 2.04525946e+06 | -1.68795066e+06 2.09675311e+06 2.04525946e+06 43 1.26794753e+04 1.12881796e+04 1.51922277e+04 | 1.26794753e+04 1.12881796e+04 1.51922277e+04 44 3.12081787e+04 -3.48478483e+04 4.30194827e+04 | 3.12081787e+04 -3.48478483e+04 4.30194827e+04 45 1.65261878e+03 -4.77343229e+03 5.03935997e+03 | 1.65261878e+03 -4.77343229e+03 5.03935997e+03 46 2.86458334e+06 -3.57453592e+06 5.60785444e+06 | 2.86458334e+06 -3.57453592e+06 5.60785444e+06 47 1.36622280e+06 2.38784368e+05 2.16495098e+06 | 1.36622280e+06 2.38784368e+05 2.16495098e+06 48 -5.76569541e+05 4.91197066e+05 5.57523676e+05 | -5.76569541e+05 4.91197066e+05 5.57523676e+05 49 2.04680233e+06 -3.74723040e+06 -2.15310841e+06 | 2.04680233e+06 -3.74723040e+06 -2.15310841e+06 50 7.96519791e+02 1.61753560e+02 3.60770507e+04 | 7.96519791e+02 1.61753560e+02 3.60770507e+04 51 -2.60457595e+04 7.42574953e+04 -7.30883948e+04 | -2.60457595e+04 7.42574953e+04 -7.30883948e+04 52 6.88964283e+04 -4.63201183e+04 -4.84551327e+03 | 6.88964283e+04 -4.63201183e+04 -4.84551327e+03 53 -4.19502601e+04 -1.57915650e+04 4.64848249e+04 | -4.19502601e+04 -1.57915650e+04 4.64848249e+04 54 -2.10109637e+06 3.78300311e+06 2.11916668e+06 | -2.10109637e+06 3.78300311e+06 2.11916668e+06 55 1.91730215e+03 1.24069344e+04 1.06172043e+04 | 1.91730215e+03 1.24069344e+04 1.06172043e+04 56 1.78367596e+07 -1.07668080e+07 2.31304234e+06 | 1.78367596e+07 -1.07668080e+07 2.31304234e+06 57 -2.50270062e+06 5.30886369e+05 -7.51517539e+05 | -2.50270062e+06 5.30886369e+05 -7.51517539e+05 58 -2.15033859e+06 -3.41539878e+06 -1.12135478e+07 | -2.15033859e+06 -3.41539878e+06 -1.12135478e+07 59 2.17496067e+06 3.38475047e+06 1.13073175e+07 | 2.17496067e+06 3.38475047e+06 1.13073175e+07 60 2.38768340e+06 -5.59143685e+05 6.33706828e+05 | 2.38768340e+06 -5.59143685e+05 6.33706828e+05 61 1.14318588e+05 3.47468908e+04 1.23395462e+05 | 1.14318588e+05 3.47468908e+04 1.23395462e+05 62 6.79410617e+04 -4.31684639e+04 4.20700573e+04 | 6.79410617e+04 -4.31684639e+04 4.20700573e+04 63 6.22732538e+03 5.21202770e+03 5.14713715e+03 | 6.22732538e+03 5.21202770e+03 5.14713715e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [26, 56, 44, 60, 39, 24, 22, 9, 28, 7, 53, 43, 30, 50, 25, 18, 35, 55, 15, 29, 45, 47, 6, 62, 5, 14, 0, 33, 8, 19, 12, 32, 31, 27, 61, 16, 58, 52, 63, 4, 41, 40, 46, 11, 2, 20, 42, 21, 57, 54, 13, 59, 37, 10, 49, 17, 1, 48, 36, 51, 3, 34, 23, 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)) = 810.149626247 V(r_1,...,r_N) = 810.149626247 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 -6.03986223e+01 -7.33921305e+01 -2.80766690e+01 | -6.03986223e+01 -7.33921305e+01 -2.80766690e+01 1 6.10062801e+01 7.38003283e+01 2.88349800e+01 | 6.10062801e+01 7.38003283e+01 2.88349800e+01 2 -6.57457034e+00 -2.94249962e+00 -1.55052568e+00 | -6.57457034e+00 -2.94249962e+00 -1.55052568e+00 3 6.00491337e+00 6.64647410e-01 2.18007102e+00 | 6.00491337e+00 6.64647410e-01 2.18007102e+00 4 -4.09546139e+00 -1.27603241e+00 -3.89060134e+00 | -4.09546139e+00 -1.27603241e+00 -3.89060134e+00 5 4.26428929e+00 2.81562997e+00 4.04553988e+00 | 4.26428929e+00 2.81562997e+00 4.04553988e+00 6 6.48017359e-01 5.16762816e-01 5.85251986e-02 | 6.48017359e-01 5.16762816e-01 5.85251986e-02 7 -2.90151980e-01 -1.45315615e-01 -1.08968625e-01 | -2.90151980e-01 -1.45315615e-01 -1.08968625e-01 8 -1.41159431e+03 -1.51876741e+03 -1.30556419e+03 | -1.41159431e+03 -1.51876741e+03 -1.30556419e+03 9 1.36690584e+03 1.54526625e+03 1.23604303e+03 | 1.36690584e+03 1.54526625e+03 1.23604303e+03 10 -3.78741163e-01 1.65688737e-01 8.09074531e-01 | -3.78741163e-01 1.65688737e-01 8.09074531e-01 11 3.69882314e+00 -1.47392833e+01 -7.07733782e+00 | 3.69882314e+00 -1.47392833e+01 -7.07733782e+00 12 4.51097798e+01 -2.54562492e+01 6.99035196e+01 | 4.51097798e+01 -2.54562492e+01 6.99035196e+01 13 -6.45930647e-01 2.31351565e-01 -4.21671922e-01 | -6.45930647e-01 2.31351565e-01 -4.21671922e-01 14 -4.48822525e+00 -9.56514297e+00 -6.61717371e+00 | -4.48822525e+00 -9.56514297e+00 -6.61717371e+00 15 4.18329291e+00 -1.36915477e+01 -9.46129592e+00 | 4.18329291e+00 -1.36915477e+01 -9.46129592e+00 16 3.41428233e-01 1.44400951e-02 4.23922365e-01 | 3.41428233e-01 1.44400951e-02 4.23922365e-01 17 4.24012170e+02 -4.66977247e+02 -6.80245410e+02 | 4.24012170e+02 -4.66977247e+02 -6.80245410e+02 18 4.51380671e-02 -1.37900639e-01 4.41209734e-01 | 4.51380671e-02 -1.37900639e-01 4.41209734e-01 19 -1.62457066e+00 4.60387082e-01 -2.43154747e+00 | -1.62457066e+00 4.60387082e-01 -2.43154747e+00 20 -1.85212752e+00 5.85282652e-01 7.99013971e-01 | -1.85212752e+00 5.85282652e-01 7.99013971e-01 21 6.38767026e-01 -3.97737252e-01 -6.95868183e-02 | 6.38767026e-01 -3.97737252e-01 -6.95868183e-02 22 -4.23090523e+02 4.66830231e+02 6.80875215e+02 | -4.23090523e+02 4.66830231e+02 6.80875215e+02 23 -3.55534108e-01 -5.24348364e-01 -4.79862614e-01 | -3.55534108e-01 -5.24348364e-01 -4.79862614e-01 24 2.55209415e+00 1.92963852e+00 2.04344201e-02 | 2.55209415e+00 1.92963852e+00 2.04344201e-02 25 2.09334066e-01 -1.99024926e-01 -1.97835352e-01 | 2.09334066e-01 -1.99024926e-01 -1.97835352e-01 26 -1.29704703e+01 -1.70765215e+01 -5.30681738e+00 | -1.29704703e+01 -1.70765215e+01 -5.30681738e+00 27 1.24777366e+01 1.64662100e+01 6.07552839e+00 | 1.24777366e+01 1.64662100e+01 6.07552839e+00 28 -4.64244917e+00 1.46343063e+01 7.33549579e+00 | -4.64244917e+00 1.46343063e+01 7.33549579e+00 29 -7.93036421e-01 5.33115336e-02 -1.26328858e-01 | -7.93036421e-01 5.33115336e-02 -1.26328858e-01 30 1.75713642e+00 -1.34821352e+00 2.77929008e+00 | 1.75713642e+00 -1.34821352e+00 2.77929008e+00 31 -3.80436434e-01 1.73493839e+00 -1.33866985e+00 | -3.80436434e-01 1.73493839e+00 -1.33866985e+00 32 3.12713637e-01 3.33723039e-01 1.60308896e-01 | 3.12713637e-01 3.33723039e-01 1.60308896e-01 33 6.75905121e-01 -1.41485015e-01 2.07050171e-01 | 6.75905121e-01 -1.41485015e-01 2.07050171e-01 34 -3.31822503e+00 -7.33300732e+00 -7.89288047e+00 | -3.31822503e+00 -7.33300732e+00 -7.89288047e+00 35 3.98866581e+00 7.05885921e+00 7.64177868e+00 | 3.98866581e+00 7.05885921e+00 7.64177868e+00 36 -1.23941022e-01 7.58586046e-01 -5.40706192e-01 | -1.23941022e-01 7.58586046e-01 -5.40706192e-01 37 3.88352341e-01 3.79228274e-01 -6.49291812e-01 | 3.88352341e-01 3.79228274e-01 -6.49291812e-01 38 8.20560633e-01 5.46920212e-02 -3.31595954e-01 | 8.20560633e-01 5.46920212e-02 -3.31595954e-01 39 -6.55805159e-01 -6.00831237e-01 -1.53932559e-01 | -6.55805159e-01 -6.00831237e-01 -1.53932559e-01 40 -2.81308992e-01 9.57378915e-01 -5.13969878e-01 | -2.81308992e-01 9.57378915e-01 -5.13969878e-01 41 -5.63432277e+02 -2.68355350e+02 4.58762008e+01 | -5.63432277e+02 -2.68355350e+02 4.58762008e+01 42 5.60785505e+02 2.65732729e+02 -4.66492390e+01 | 5.60785505e+02 2.65732729e+02 -4.66492390e+01 43 1.16282691e+00 2.99518983e+00 9.00956999e-01 | 1.16282691e+00 2.99518983e+00 9.00956999e-01 44 -2.69105672e+03 -2.60553809e+03 -1.48647098e+03 | -2.69105672e+03 -2.60553809e+03 -1.48647098e+03 45 2.69073753e+03 2.60588218e+03 1.48616365e+03 | 2.69073753e+03 2.60588218e+03 1.48616365e+03 46 -1.50350367e-01 3.42511235e-01 -2.36223449e-01 | -1.50350367e-01 3.42511235e-01 -2.36223449e-01 47 -2.09431136e+01 -1.85752264e+01 5.99735773e+00 | -2.09431136e+01 -1.85752264e+01 5.99735773e+00 48 5.56789536e-01 -2.17961097e-01 -3.48296780e-01 | 5.56789536e-01 -2.17961097e-01 -3.48296780e-01 49 1.04688226e+01 -6.91067764e+00 -2.21896974e+00 | 1.04688226e+01 -6.91067764e+00 -2.21896974e+00 50 -4.91717694e+00 -2.81095731e+00 -2.83971359e+00 | -4.91717694e+00 -2.81095731e+00 -2.83971359e+00 51 4.99840251e+00 2.06882463e+00 3.58848809e+00 | 4.99840251e+00 2.06882463e+00 3.58848809e+00 52 -2.97845010e-01 -1.01018093e-01 -1.31567336e+00 | -2.97845010e-01 -1.01018093e-01 -1.31567336e+00 53 -8.29163161e-01 -2.11148188e+00 8.79107546e-01 | -8.29163161e-01 -2.11148188e+00 8.79107546e-01 54 -9.11647626e+00 6.89247060e+00 2.36417311e+00 | -9.11647626e+00 6.89247060e+00 2.36417311e+00 55 -9.36898193e-02 -4.31646950e-01 -3.26361281e-01 | -9.36898193e-02 -4.31646950e-01 -3.26361281e-01 56 -7.29430277e-01 2.26447245e+01 1.68573120e+01 | -7.29430277e-01 2.26447245e+01 1.68573120e+01 57 -4.28589432e+02 4.12036173e+02 -6.82963286e+02 | -4.28589432e+02 4.12036173e+02 -6.82963286e+02 58 1.01884143e+00 -2.17488533e+00 1.59040515e+00 | 1.01884143e+00 -2.17488533e+00 1.59040515e+00 59 -7.90698540e-01 -5.33373418e-01 -5.39113748e-01 | -7.90698540e-01 -5.33373418e-01 -5.39113748e-01 60 4.49178969e+02 -3.93185859e+02 6.76534422e+02 | 4.49178969e+02 -3.93185859e+02 6.76534422e+02 61 -1.13306781e+00 -6.66100447e-02 -5.17705306e-01 | -1.13306781e+00 -6.66100447e-02 -5.17705306e-01 62 2.11848658e+00 2.21777426e+00 -1.40740911e+00 | 2.11848658e+00 2.21777426e+00 -1.40740911e+00 63 -4.33534577e-01 -7.99378756e-01 -5.06220586e-01 | -4.33534577e-01 -7.99378756e-01 -5.06220586e-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 = [30, 33, 16, 57, 17, 28, 45, 59, 38, 12, 31, 32, 9, 25, 18, 46, 2, 4, 14, 44, 53, 22, 21, 52, 47, 13, 55, 29, 5, 27, 0, 10, 11, 1, 63, 41, 43, 39, 8, 37, 50, 35, 61, 36, 19, 6, 15, 24, 54, 62, 40, 58, 23, 20, 48, 26, 60, 3, 51, 7, 56, 42, 49, 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)) = 1148463.24558 V(r_1,...,r_N) = 1148463.24558 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 -1.14310695e+02 -9.37958437e+01 -3.42912666e+01 | -1.14310695e+02 -9.37958437e+01 -3.42912666e+01 1 -1.37124532e+05 -8.94614951e+04 5.93788068e+05 | -1.37124532e+05 -8.94614951e+04 5.93788068e+05 2 1.35940139e+05 8.85294796e+04 -5.96577026e+05 | 1.35940139e+05 8.85294796e+04 -5.96577026e+05 3 2.56797889e+03 1.14039991e+03 6.46289400e+02 | 2.56797889e+03 1.14039991e+03 6.46289400e+02 4 -6.54285753e+02 -5.88001927e+02 1.11179735e+01 | -6.54285753e+02 -5.88001927e+02 1.11179735e+01 5 -1.83432367e+05 -1.53115642e+05 1.03577590e+05 | -1.83432367e+05 -1.53115642e+05 1.03577590e+05 6 -1.29391520e+03 -1.58256593e+02 2.15460782e+03 | -1.29391520e+03 -1.58256593e+02 2.15460782e+03 7 3.73340923e+05 -5.49237875e+04 -3.71700721e+05 | 3.73340923e+05 -5.49237875e+04 -3.71700721e+05 8 -1.47453720e+03 -8.84913490e+02 -8.17276713e+02 | -1.47453720e+03 -8.84913490e+02 -8.17276713e+02 9 -4.88390144e+03 9.08772909e+03 -8.99250987e+03 | -4.88390144e+03 9.08772909e+03 -8.99250987e+03 10 -5.62261168e+01 -2.36283025e+01 -8.46503573e+01 | -5.62261168e+01 -2.36283025e+01 -8.46503573e+01 11 2.26326913e+02 -1.73292366e+02 5.01563945e+01 | 2.26326913e+02 -1.73292366e+02 5.01563945e+01 12 6.95916279e+03 -8.97874017e+03 8.68831999e+03 | 6.95916279e+03 -8.97874017e+03 8.68831999e+03 13 2.62093528e+01 5.21539820e+00 1.51583875e+01 | 2.62093528e+01 5.21539820e+00 1.51583875e+01 14 1.83322792e+05 1.54660060e+05 -1.02632183e+05 | 1.83322792e+05 1.54660060e+05 -1.02632183e+05 15 -1.42274167e+03 2.20921479e+03 -2.52834230e+03 | -1.42274167e+03 2.20921479e+03 -2.52834230e+03 16 -2.34853034e+01 -4.50883710e+01 -4.71225534e+01 | -2.34853034e+01 -4.50883710e+01 -4.71225534e+01 17 1.51501523e+03 -2.76441763e+03 -3.12065923e+03 | 1.51501523e+03 -2.76441763e+03 -3.12065923e+03 18 1.46120854e+02 2.87001024e+01 -1.99936617e+02 | 1.46120854e+02 2.87001024e+01 -1.99936617e+02 19 -2.87899228e+02 1.40754948e+02 -1.92427235e+02 | -2.87899228e+02 1.40754948e+02 -1.92427235e+02 20 -3.67872785e+04 -4.65477902e+04 -1.41951132e+04 | -3.67872785e+04 -4.65477902e+04 -1.41951132e+04 21 4.47387813e+04 5.49608623e+04 1.11883969e+04 | 4.47387813e+04 5.49608623e+04 1.11883969e+04 22 -6.49860708e+03 -1.52695951e+03 4.55575646e+02 | -6.49860708e+03 -1.52695951e+03 4.55575646e+02 23 4.70103215e+03 4.39729178e+03 2.80042762e+03 | 4.70103215e+03 4.39729178e+03 2.80042762e+03 24 -6.78153948e+01 -7.59141545e+01 -4.99338027e+01 | -6.78153948e+01 -7.59141545e+01 -4.99338027e+01 25 -9.15032710e+02 -1.11604688e+02 5.25543805e+02 | -9.15032710e+02 -1.11604688e+02 5.25543805e+02 26 -1.33460881e+03 -2.04601519e+03 -1.90776499e+03 | -1.33460881e+03 -2.04601519e+03 -1.90776499e+03 27 2.09823569e+03 2.46599230e+03 1.07018167e+03 | 2.09823569e+03 2.46599230e+03 1.07018167e+03 28 -6.39168781e+01 -2.15775134e+02 -1.01484884e+01 | -6.39168781e+01 -2.15775134e+02 -1.01484884e+01 29 2.14426231e+02 4.48798193e+01 2.36178306e+02 | 2.14426231e+02 4.48798193e+01 2.36178306e+02 30 -4.04082131e+05 -1.84959916e+05 -2.88302859e+05 | -4.04082131e+05 -1.84959916e+05 -2.88302859e+05 31 4.04271322e+05 1.85053598e+05 2.88483146e+05 | 4.04271322e+05 1.85053598e+05 2.88483146e+05 32 -6.38676547e+02 -3.50150947e+02 -1.06608915e+02 | -6.38676547e+02 -3.50150947e+02 -1.06608915e+02 33 -9.91114281e+05 -5.66868111e+05 7.31020953e+05 | -9.91114281e+05 -5.66868111e+05 7.31020953e+05 34 9.91613548e+05 5.67257796e+05 -7.31367443e+05 | 9.91613548e+05 5.67257796e+05 -7.31367443e+05 35 -3.44045268e+04 -4.22981137e+04 6.05929047e+04 | -3.44045268e+04 -4.22981137e+04 6.05929047e+04 36 -3.51693759e+02 -4.76607462e+02 -7.74393008e+01 | -3.51693759e+02 -4.76607462e+02 -7.74393008e+01 37 4.50383854e+02 2.16579059e+02 3.76029969e+02 | 4.50383854e+02 2.16579059e+02 3.76029969e+02 38 -9.41503886e+01 1.05585949e+02 7.88264932e+01 | -9.41503886e+01 1.05585949e+02 7.88264932e+01 39 -4.03355309e+05 7.86312205e+05 1.80850170e+06 | -4.03355309e+05 7.86312205e+05 1.80850170e+06 40 1.45552829e+02 -1.56947293e+02 1.98531765e+02 | 1.45552829e+02 -1.56947293e+02 1.98531765e+02 41 -4.50195712e+00 -1.62529891e+01 9.21889403e+00 | -4.50195712e+00 -1.62529891e+01 9.21889403e+00 42 3.75895394e+03 -2.62224531e+03 4.41850262e+02 | 3.75895394e+03 -2.62224531e+03 4.41850262e+02 43 2.16651344e+02 1.65069858e+02 3.55727627e+02 | 2.16651344e+02 1.65069858e+02 3.55727627e+02 44 -2.03147441e+04 -1.46812458e+04 -1.83676965e+04 | -2.03147441e+04 -1.46812458e+04 -1.83676965e+04 45 2.03112162e+04 1.46552239e+04 1.83918069e+04 | 2.03112162e+04 1.46552239e+04 1.83918069e+04 46 1.31755289e+03 -5.47384474e+03 1.61102496e+03 | 1.31755289e+03 -5.47384474e+03 1.61102496e+03 47 -4.69032545e+06 -4.14147979e+06 -1.10455267e+04 | -4.69032545e+06 -4.14147979e+06 -1.10455267e+04 48 -3.81238254e+05 4.52013560e+04 3.73871476e+05 | -3.81238254e+05 4.52013560e+04 3.73871476e+05 49 1.37716790e+02 1.11260927e+03 1.04838033e+03 | 1.37716790e+02 1.11260927e+03 1.04838033e+03 50 -2.51224943e+04 -2.75151925e+04 -4.43934827e+04 | -2.51224943e+04 -2.75151925e+04 -4.43934827e+04 51 2.48749660e+04 2.76864175e+04 4.44209020e+04 | 2.48749660e+04 2.76864175e+04 4.44209020e+04 52 4.00155259e+05 -7.88892238e+05 -1.80864105e+06 | 4.00155259e+05 -7.88892238e+05 -1.80864105e+06 53 3.10889311e+03 2.61712948e+03 1.85131260e+02 | 3.10889311e+03 2.61712948e+03 1.85131260e+02 54 8.56588421e+00 -4.18219384e+00 -7.71122412e+00 | 8.56588421e+00 -4.18219384e+00 -7.71122412e+00 55 6.16813216e+00 -5.78378088e+00 -4.98274209e+00 | 6.16813216e+00 -5.78378088e+00 -4.98274209e+00 56 2.83948802e+04 4.48361544e+04 -6.21337963e+04 | 2.83948802e+04 4.48361544e+04 -6.21337963e+04 57 3.44334464e+04 -6.00343173e+04 -3.50375059e+04 | 3.44334464e+04 -6.00343173e+04 -3.50375059e+04 58 -8.91199743e+04 -1.02808915e+05 -1.20059884e+05 | -8.91199743e+04 -1.02808915e+05 -1.20059884e+05 59 8.91596486e+04 1.02833082e+05 1.20144424e+05 | 8.91596486e+04 1.02833082e+05 1.20144424e+05 60 4.68606994e+06 4.14180930e+06 9.93438005e+03 | 4.68606994e+06 4.14180930e+06 9.93438005e+03 61 6.73767221e+03 2.70181132e+03 3.21206891e+03 | 6.73767221e+03 2.70181132e+03 3.21206891e+03 62 -3.43675147e+04 6.01426224e+04 3.45499079e+04 | -3.43675147e+04 6.01426224e+04 3.45499079e+04 63 -3.13744737e-01 1.85169210e+00 9.13448886e-02 | -3.13744737e-01 1.85169210e+00 9.13448886e-02 ------------------------------------------------------------------------------------------------------------------------- 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 = [61, 42, 60, 16, 17, 33, 45, 57, 37, 23, 28, 32, 13, 12, 52, 30, 3, 4, 29, 36, 27, 49, 43, 9, 40, 41, 46, 20, 10, 18, 15, 44, 11, 5, 51, 59, 19, 8, 62, 47, 24, 25, 1, 22, 31, 6, 26, 39, 53, 21, 63, 34, 14, 48, 56, 58, 54, 7, 55, 35, 2, 0, 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)) = 102452.767546 V(r_1,...,r_N) = 102452.767546 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 -1.20469585e+02 -1.00923415e+02 -4.46824200e+01 | -1.20469585e+02 -1.00923415e+02 -4.46824200e+01 1 -4.71751532e+02 -8.85045086e+02 7.21327135e+02 | -4.71751532e+02 -8.85045086e+02 7.21327135e+02 2 3.98236397e+02 1.20874300e+03 -1.21944887e+03 | 3.98236397e+02 1.20874300e+03 -1.21944887e+03 3 -1.33304039e+03 -9.19755175e+02 1.53767153e+03 | -1.33304039e+03 -9.19755175e+02 1.53767153e+03 4 1.91730095e+02 -4.33379644e+02 2.38907919e+02 | 1.91730095e+02 -4.33379644e+02 2.38907919e+02 5 -1.44486645e+03 -2.40830213e+00 4.51180347e+02 | -1.44486645e+03 -2.40830213e+00 4.51180347e+02 6 -1.14258940e+02 7.24091533e+01 6.93070617e+01 | -1.14258940e+02 7.24091533e+01 6.93070617e+01 7 3.88858775e+03 -2.70632924e+03 -2.22680562e+03 | 3.88858775e+03 -2.70632924e+03 -2.22680562e+03 8 -1.97250388e+01 -3.31132335e+01 -2.41819461e+01 | -1.97250388e+01 -3.31132335e+01 -2.41819461e+01 9 2.57572450e+03 -7.98868545e+02 -2.27697337e+03 | 2.57572450e+03 -7.98868545e+02 -2.27697337e+03 10 -7.78391833e+02 -1.93167860e+03 -6.97666721e+02 | -7.78391833e+02 -1.93167860e+03 -6.97666721e+02 11 9.67874413e+02 1.84952663e+03 5.37318833e+02 | 9.67874413e+02 1.84952663e+03 5.37318833e+02 12 -5.76835086e+03 -5.99478853e+03 -2.76271215e+03 | -5.76835086e+03 -5.99478853e+03 -2.76271215e+03 13 5.75898783e+03 6.00366562e+03 2.76688940e+03 | 5.75898783e+03 6.00366562e+03 2.76688940e+03 14 -3.46453287e+03 -3.05347814e+02 -3.34328343e+02 | -3.46453287e+03 -3.05347814e+02 -3.34328343e+02 15 1.86302242e+03 1.53105505e+03 1.14526039e+03 | 1.86302242e+03 1.53105505e+03 1.14526039e+03 16 -4.50327576e+03 -2.22264295e+03 -3.83750550e+03 | -4.50327576e+03 -2.22264295e+03 -3.83750550e+03 17 -5.67309406e+04 4.63966927e+04 -1.14128156e+05 | -5.67309406e+04 4.63966927e+04 -1.14128156e+05 18 3.03342118e+03 7.44857728e+03 -4.13117760e+03 | 3.03342118e+03 7.44857728e+03 -4.13117760e+03 19 -8.95430505e+01 1.08817175e+02 -1.35223857e+01 | -8.95430505e+01 1.08817175e+02 -1.35223857e+01 20 5.73064182e+04 -5.10092701e+04 1.21593602e+05 | 5.73064182e+04 -5.10092701e+04 1.21593602e+05 21 7.44058476e+02 1.11023884e+02 3.61632043e+02 | 7.44058476e+02 1.11023884e+02 3.61632043e+02 22 -1.95318283e+04 -1.26300431e+04 -1.79601242e+04 | -1.95318283e+04 -1.26300431e+04 -1.79601242e+04 23 1.88020163e+04 1.31176961e+04 1.75171611e+04 | 1.88020163e+04 1.31176961e+04 1.75171611e+04 24 1.71077453e+03 7.53966700e+02 -1.51606216e+03 | 1.71077453e+03 7.53966700e+02 -1.51606216e+03 25 3.26141990e+04 -3.07533198e+04 -3.17905656e+04 | 3.26141990e+04 -3.07533198e+04 -3.17905656e+04 26 -9.34933925e+04 -1.30400587e+05 -1.83109001e+05 | -9.34933925e+04 -1.30400587e+05 -1.83109001e+05 27 9.36986041e+04 1.30532545e+05 1.82964782e+05 | 9.36986041e+04 1.30532545e+05 1.82964782e+05 28 -1.07529077e+02 -2.53663300e+00 1.74882186e+02 | -1.07529077e+02 -2.53663300e+00 1.74882186e+02 29 9.62784481e+02 -1.15862449e+03 -6.75321240e+02 | 9.62784481e+02 -1.15862449e+03 -6.75321240e+02 30 -3.34899576e+04 3.00168227e+04 3.10758336e+04 | -3.34899576e+04 3.00168227e+04 3.10758336e+04 31 6.20019863e+02 6.93420718e+02 7.49746397e+02 | 6.20019863e+02 6.93420718e+02 7.49746397e+02 32 -7.30160063e+00 -2.15247658e+01 -2.00733418e+01 | -7.30160063e+00 -2.15247658e+01 -2.00733418e+01 33 3.72229266e+04 -6.64140145e+04 -6.37177223e+04 | 3.72229266e+04 -6.64140145e+04 -6.37177223e+04 34 -1.25387972e+04 -9.55436933e+03 -3.73289612e+03 | -1.25387972e+04 -9.55436933e+03 -3.73289612e+03 35 -5.45162709e+04 -5.62491519e+04 2.46688190e+04 | -5.45162709e+04 -5.62491519e+04 2.46688190e+04 36 -9.14967006e+01 -3.31899994e+02 -2.17162330e+02 | -9.14967006e+01 -3.31899994e+02 -2.17162330e+02 37 9.11835464e+01 3.40139787e+02 2.07107691e+02 | 9.11835464e+01 3.40139787e+02 2.07107691e+02 38 -4.00384159e+04 6.15174014e+04 5.87921091e+04 | -4.00384159e+04 6.15174014e+04 5.87921091e+04 39 -1.91797216e+03 2.14045823e+03 8.05258776e+03 | -1.91797216e+03 2.14045823e+03 8.05258776e+03 40 1.20273573e+02 -3.33289312e+02 1.61424139e+02 | 1.20273573e+02 -3.33289312e+02 1.61424139e+02 41 -1.29289760e+04 -1.49071168e+04 1.58591335e+04 | -1.29289760e+04 -1.49071168e+04 1.58591335e+04 42 4.30834395e+03 3.43592219e+04 -2.52540126e+04 | 4.30834395e+03 3.43592219e+04 -2.52540126e+04 43 9.55993070e+02 -1.68000603e+03 -2.32643227e+03 | 9.55993070e+02 -1.68000603e+03 -2.32643227e+03 44 9.02180930e+03 -1.96251210e+04 1.00973015e+04 | 9.02180930e+03 -1.96251210e+04 1.00973015e+04 45 1.42652207e+01 2.03123357e+01 1.18496541e+01 | 1.42652207e+01 2.03123357e+01 1.18496541e+01 46 1.87042267e+02 -6.52586294e+02 -2.33524036e+03 | 1.87042267e+02 -6.52586294e+02 -2.33524036e+03 47 1.62646734e+03 -2.68629592e+02 4.45473489e+03 | 1.62646734e+03 -2.68629592e+02 4.45473489e+03 48 -4.18437071e+03 2.19040834e+03 2.19406948e+03 | -4.18437071e+03 2.19040834e+03 2.19406948e+03 49 7.14275483e+01 1.04221392e+02 1.31852581e+02 | 7.14275483e+01 1.04221392e+02 1.31852581e+02 50 7.71312969e+02 -4.53936458e+02 3.76168706e+02 | 7.71312969e+02 -4.53936458e+02 3.76168706e+02 51 -1.29824423e+04 1.05428858e+04 -1.33024198e+04 | -1.29824423e+04 1.05428858e+04 -1.33024198e+04 52 3.73793026e+03 2.19782972e+03 -2.63270322e+03 | 3.73793026e+03 2.19782972e+03 -2.63270322e+03 53 -1.12895493e+02 -2.45930962e+02 1.50219064e+02 | -1.12895493e+02 -2.45930962e+02 1.50219064e+02 54 -3.26686286e+02 -1.16445230e+02 1.53553099e+01 | -3.26686286e+02 -1.16445230e+02 1.53553099e+01 55 2.78717222e+02 1.84980503e+02 8.19369449e+01 | 2.78717222e+02 1.84980503e+02 8.19369449e+01 56 6.57762328e+04 6.65743114e+04 -2.30702226e+04 | 6.57762328e+04 6.65743114e+04 -2.30702226e+04 57 1.09635561e+02 4.84707171e+02 1.48751312e+01 | 1.09635561e+02 4.84707171e+02 1.48751312e+01 58 -4.94325691e+02 1.18769159e+03 6.41231031e+02 | -4.94325691e+02 1.18769159e+03 6.41231031e+02 59 1.45365676e+01 5.30058641e+01 3.98648595e+01 | 1.45365676e+01 5.30058641e+01 3.98648595e+01 60 -1.12685782e+03 6.47740110e+02 1.90688937e+03 | -1.12685782e+03 6.47740110e+02 1.90688937e+03 61 1.67097379e+02 1.03546343e+03 4.22113651e+02 | 1.67097379e+02 1.03546343e+03 4.22113651e+02 62 1.29577097e+04 -1.04620679e+04 1.28977841e+04 | 1.29577097e+04 -1.04620679e+04 1.28977841e+04 63 1.59298720e+02 1.79010853e+02 2.74190272e+02 | 1.59298720e+02 1.79010853e+02 2.74190272e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [59, 50, 54, 15, 30, 28, 37, 32, 24, 44, 36, 33, 46, 19, 23, 3, 53, 41, 58, 13, 60, 40, 45, 14, 8, 26, 25, 35, 5, 39, 4, 63, 7, 11, 52, 27, 10, 6, 43, 29, 21, 17, 47, 38, 9, 22, 12, 42, 49, 48, 1, 57, 34, 16, 2, 62, 61, 51, 18, 0, 20, 56, 55, 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)) = 1130175.67722 V(r_1,...,r_N) = 1130175.67722 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 6.86874311e-01 4.90410684e-01 8.19959804e-01 | 6.86874311e-01 4.90410684e-01 8.19959804e-01 1 -2.82008734e+04 4.34828153e+04 -7.69443018e+03 | -2.82008734e+04 4.34828153e+04 -7.69443018e+03 2 4.46049781e+02 1.63653436e+03 -2.43080821e+03 | 4.46049781e+02 1.63653436e+03 -2.43080821e+03 3 -3.49792711e+04 -4.45790959e+04 2.58926455e+04 | -3.49792711e+04 -4.45790959e+04 2.58926455e+04 4 1.72860959e+04 -5.48654796e+04 -2.32921110e+03 | 1.72860959e+04 -5.48654796e+04 -2.32921110e+03 5 1.02400114e+04 9.54451070e+03 1.18161650e+04 | 1.02400114e+04 9.54451070e+03 1.18161650e+04 6 -5.14121342e+02 -1.63289363e+02 -2.01316306e+02 | -5.14121342e+02 -1.63289363e+02 -2.01316306e+02 7 -1.27236391e+04 -1.94281253e+04 8.94225386e+03 | -1.27236391e+04 -1.94281253e+04 8.94225386e+03 8 -5.44283385e+01 -5.09823703e+01 -3.02283308e+01 | -5.44283385e+01 -5.09823703e+01 -3.02283308e+01 9 -1.71759602e+03 -6.25202855e+03 -3.07748341e+03 | -1.71759602e+03 -6.25202855e+03 -3.07748341e+03 10 -1.11759010e+03 4.05953061e+03 -3.26495134e+03 | -1.11759010e+03 4.05953061e+03 -3.26495134e+03 11 1.11784832e+04 -2.95782009e+03 -7.17487540e+02 | 1.11784832e+04 -2.95782009e+03 -7.17487540e+02 12 1.25394226e+03 -2.67672719e+03 2.33354057e+03 | 1.25394226e+03 -2.67672719e+03 2.33354057e+03 13 1.37561014e+03 -8.74863739e+01 -9.60665277e+02 | 1.37561014e+03 -8.74863739e+01 -9.60665277e+02 14 -3.19441827e+03 -1.87833033e+03 6.72428655e+02 | -3.19441827e+03 -1.87833033e+03 6.72428655e+02 15 5.29336215e+03 1.56221081e+03 -8.57319570e+02 | 5.29336215e+03 1.56221081e+03 -8.57319570e+02 16 -2.45476706e+02 -1.14375006e+02 -1.50333588e+02 | -2.45476706e+02 -1.14375006e+02 -1.50333588e+02 17 -4.62234404e+04 5.00087640e+04 -3.29065223e+04 | -4.62234404e+04 5.00087640e+04 -3.29065223e+04 18 9.46929126e+02 1.99907352e+03 -5.11934075e+03 | 9.46929126e+02 1.99907352e+03 -5.11934075e+03 19 -5.78107112e+03 7.38423984e+03 -6.34690552e+03 | -5.78107112e+03 7.38423984e+03 -6.34690552e+03 20 -4.47896020e+04 -9.98508570e+04 2.93219059e+03 | -4.47896020e+04 -9.98508570e+04 2.93219059e+03 21 9.69291670e+04 5.70363483e+04 2.94169769e+04 | 9.69291670e+04 5.70363483e+04 2.94169769e+04 22 -9.82139029e+04 -5.89998104e+04 -5.64811889e+04 | -9.82139029e+04 -5.89998104e+04 -5.64811889e+04 23 9.77966471e+04 5.94085883e+04 5.64166580e+04 | 9.77966471e+04 5.94085883e+04 5.64166580e+04 24 3.35377061e+04 4.14687146e+04 -2.67425000e+04 | 3.35377061e+04 4.14687146e+04 -2.67425000e+04 25 -2.47752161e+03 5.84820309e+03 -3.12662003e+03 | -2.47752161e+03 5.84820309e+03 -3.12662003e+03 26 -7.03481151e+05 -1.03585070e+06 -7.22913546e+05 | -7.03481151e+05 -1.03585070e+06 -7.22913546e+05 27 7.03923580e+05 1.03613202e+06 7.22760176e+05 | 7.03923580e+05 1.03613202e+06 7.22760176e+05 28 -3.73942662e+03 2.73291449e+03 5.10150030e+03 | -3.73942662e+03 2.73291449e+03 5.10150030e+03 29 3.19695078e+02 -2.99805460e+02 -2.55210740e+02 | 3.19695078e+02 -2.99805460e+02 -2.55210740e+02 30 9.89464397e+03 4.37975722e+03 1.72656967e+03 | 9.89464397e+03 4.37975722e+03 1.72656967e+03 31 -7.84666576e+03 5.14931652e+03 -5.29982730e+03 | -7.84666576e+03 5.14931652e+03 -5.29982730e+03 32 -5.58253588e+01 -1.12454729e+02 -7.73096639e+01 | -5.58253588e+01 -1.12454729e+02 -7.73096639e+01 33 -1.73888631e+03 -9.25748517e+02 1.96136841e+03 | -1.73888631e+03 -9.25748517e+02 1.96136841e+03 34 1.73033112e+03 -1.48183319e+02 -1.17633802e+03 | 1.73033112e+03 -1.48183319e+02 -1.17633802e+03 35 3.25348334e+03 -8.47787617e+03 -1.00986860e+04 | 3.25348334e+03 -8.47787617e+03 -1.00986860e+04 36 -3.20181444e+02 -6.63404975e+02 6.51792744e+01 | -3.20181444e+02 -6.63404975e+02 6.51792744e+01 37 -5.37119796e+06 -1.80897139e+06 8.97108945e+05 | -5.37119796e+06 -1.80897139e+06 8.97108945e+05 38 -8.54656500e+01 -1.57787128e+01 1.79681302e+02 | -8.54656500e+01 -1.57787128e+01 1.79681302e+02 39 -4.86259689e+03 -5.49740743e+03 7.17972966e+03 | -4.86259689e+03 -5.49740743e+03 7.17972966e+03 40 -4.89337099e+02 -6.50308796e+02 -3.24864450e+01 | -4.89337099e+02 -6.50308796e+02 -3.24864450e+01 41 1.78726246e+02 -8.08520390e+03 -1.26438808e+03 | 1.78726246e+02 -8.08520390e+03 -1.26438808e+03 42 5.80014115e+03 6.25140643e+03 -4.21782712e+03 | 5.80014115e+03 6.25140643e+03 -4.21782712e+03 43 -6.14587085e+02 -7.14629174e+03 -6.07252253e+03 | -6.14587085e+02 -7.14629174e+03 -6.07252253e+03 44 4.60724521e+02 -5.86112099e+02 3.20199842e+02 | 4.60724521e+02 -5.86112099e+02 3.20199842e+02 45 3.80765435e+01 5.92954567e+01 4.22327449e+01 | 3.80765435e+01 5.92954567e+01 4.22327449e+01 46 5.36488037e+06 1.81265281e+06 -8.89890137e+05 | 5.36488037e+06 1.81265281e+06 -8.89890137e+05 47 -3.40968906e+04 -6.57912013e+04 6.96122990e+04 | -3.40968906e+04 -6.57912013e+04 6.96122990e+04 48 -2.03384230e+02 -2.59978341e+01 -1.70767571e+02 | -2.03384230e+02 -2.59978341e+01 -1.70767571e+02 49 -1.19372962e+06 -1.21808876e+06 1.45501622e+06 | -1.19372962e+06 -1.21808876e+06 1.45501622e+06 50 1.19368801e+06 1.21736901e+06 -1.45519696e+06 | 1.19368801e+06 1.21736901e+06 -1.45519696e+06 51 3.86166864e+02 7.48581837e+02 3.54783253e+02 | 3.86166864e+02 7.48581837e+02 3.54783253e+02 52 -2.43123323e+03 5.23861532e+03 -7.92930911e+03 | -2.43123323e+03 5.23861532e+03 -7.92930911e+03 53 4.01564925e+03 8.85763558e+03 1.12719490e+04 | 4.01564925e+03 8.85763558e+03 1.12719490e+04 54 -7.43112361e+03 -2.75681812e+03 -1.99539190e+03 | -7.43112361e+03 -2.75681812e+03 -1.99539190e+03 55 7.39633319e+03 2.75788261e+03 2.05474724e+03 | 7.39633319e+03 2.75788261e+03 2.05474724e+03 56 -3.67655392e+03 1.36450583e+03 2.28078809e+03 | -3.67655392e+03 1.36450583e+03 2.28078809e+03 57 3.43228257e+05 -2.02500584e+05 -6.12902765e+05 | 3.43228257e+05 -2.02500584e+05 -6.12902765e+05 58 -8.22701328e+02 -6.24240531e+03 4.88182217e+02 | -8.22701328e+02 -6.24240531e+03 4.88182217e+02 59 1.00729063e+04 2.11653537e+03 6.55146377e+03 | 1.00729063e+04 2.11653537e+03 6.55146377e+03 60 3.37536461e+04 6.55373757e+04 -6.93439097e+04 | 3.37536461e+04 6.55373757e+04 -6.93439097e+04 61 1.14104746e+03 7.22652363e+03 5.99415851e+03 | 1.14104746e+03 7.22652363e+03 5.99415851e+03 62 -3.80543078e+05 7.96346873e+04 5.92764967e+05 | -3.80543078e+05 7.96346873e+04 5.92764967e+05 63 3.71531433e+04 1.23091944e+05 2.00158827e+04 | 3.71531433e+04 1.23091944e+05 2.00158827e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [7, 49, 52, 44, 57, 40, 55, 0, 10, 38, 8, 39, 43, 63, 37, 62, 32, 58, 20, 30, 18, 60, 53, 35, 50, 54, 45, 28, 27, 36, 19, 48, 16, 56, 61, 23, 29, 14, 9, 11, 5, 59, 51, 12, 3, 26, 47, 46, 31, 1, 24, 42, 2, 22, 25, 6, 33, 4, 17, 41, 21, 34, 15, 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)) = 144554.164464 V(r_1,...,r_N) = 144554.164464 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 9.53536996e-01 1.10112247e+00 9.81108291e-01 | 9.53536996e-01 1.10112247e+00 9.81108291e-01 1 -5.39944282e+03 4.43649542e+03 -6.97742444e+02 | -5.39944282e+03 4.43649542e+03 -6.97742444e+02 2 -4.78731484e+00 -4.89981550e-01 4.43490480e+00 | -4.78731484e+00 -4.89981550e-01 4.43490480e+00 3 -3.58198740e+02 -4.55386695e+02 2.38425003e+02 | -3.58198740e+02 -4.55386695e+02 2.38425003e+02 4 5.40668719e+03 -4.43394578e+03 6.98186029e+02 | 5.40668719e+03 -4.43394578e+03 6.98186029e+02 5 -1.49257316e+03 -2.55849790e+03 1.57947226e+03 | -1.49257316e+03 -2.55849790e+03 1.57947226e+03 6 9.97773542e-01 5.79903633e+00 -1.35982129e+00 | 9.97773542e-01 5.79903633e+00 -1.35982129e+00 7 1.56844954e+00 2.05580693e+00 -6.54539083e-01 | 1.56844954e+00 2.05580693e+00 -6.54539083e-01 8 -1.47523856e+00 1.69921709e+00 2.95144813e+00 | -1.47523856e+00 1.69921709e+00 2.95144813e+00 9 -5.62994907e+02 -1.12487765e+03 9.06656344e+02 | -5.62994907e+02 -1.12487765e+03 9.06656344e+02 10 -6.75549700e+04 -7.91628716e+04 -8.24181037e+04 | -6.75549700e+04 -7.91628716e+04 -8.24181037e+04 11 6.81126528e+04 8.02899831e+04 8.15173335e+04 | 6.81126528e+04 8.02899831e+04 8.15173335e+04 12 -9.53582383e+00 -3.12653638e+00 -6.52380692e+00 | -9.53582383e+00 -3.12653638e+00 -6.52380692e+00 13 4.48558332e+01 -3.29720529e+01 -4.27860960e+00 | 4.48558332e+01 -3.29720529e+01 -4.27860960e+00 14 1.49747420e+03 2.55252254e+03 -1.57043211e+03 | 1.49747420e+03 2.55252254e+03 -1.57043211e+03 15 -2.68213638e+05 4.47805647e+05 1.96732890e+05 | -2.68213638e+05 4.47805647e+05 1.96732890e+05 16 4.53022861e+00 -1.02136681e+00 4.24985413e+00 | 4.53022861e+00 -1.02136681e+00 4.24985413e+00 17 3.04622621e+03 -1.84912514e+03 -1.07148418e+03 | 3.04622621e+03 -1.84912514e+03 -1.07148418e+03 18 1.85434569e+00 -3.96235585e+00 4.80923855e+00 | 1.85434569e+00 -3.96235585e+00 4.80923855e+00 19 -4.43602251e+02 3.73653026e+02 -1.86488123e+02 | -4.43602251e+02 3.73653026e+02 -1.86488123e+02 20 -8.03231618e+01 4.01100364e+01 1.59747114e+02 | -8.03231618e+01 4.01100364e+01 1.59747114e+02 21 1.71010846e+03 -1.32299918e+03 -5.85153940e+02 | 1.71010846e+03 -1.32299918e+03 -5.85153940e+02 22 -3.05766523e+03 1.85851422e+03 1.06857782e+03 | -3.05766523e+03 1.85851422e+03 1.06857782e+03 23 -2.20783612e+03 2.14764174e+03 -9.21377698e+02 | -2.20783612e+03 2.14764174e+03 -9.21377698e+02 24 4.40033507e+02 4.03533928e+02 -4.10358033e+02 | 4.40033507e+02 4.03533928e+02 -4.10358033e+02 25 -1.49790775e+03 -8.50725459e+02 -5.34473834e+01 | -1.49790775e+03 -8.50725459e+02 -5.34473834e+01 26 1.18094132e+03 1.09716614e+03 -3.25001857e+02 | 1.18094132e+03 1.09716614e+03 -3.25001857e+02 27 -2.05229435e+00 -2.74622555e+00 4.45675526e-01 | -2.05229435e+00 -2.74622555e+00 4.45675526e-01 28 3.15166804e+02 -2.46714060e+02 3.89743087e+02 | 3.15166804e+02 -2.46714060e+02 3.89743087e+02 29 6.17795408e+00 7.34135629e+00 6.19101381e+00 | 6.17795408e+00 7.34135629e+00 6.19101381e+00 30 4.44403862e+02 -3.80045019e+02 1.89085494e+02 | 4.44403862e+02 -3.80045019e+02 1.89085494e+02 31 -4.19774596e+03 2.48155052e+03 -5.27518269e+03 | -4.19774596e+03 2.48155052e+03 -5.27518269e+03 32 -9.91896711e+02 -1.78755734e+02 -6.98899281e+02 | -9.91896711e+02 -1.78755734e+02 -6.98899281e+02 33 9.94783593e+02 1.83163676e+02 6.98767769e+02 | 9.94783593e+02 1.83163676e+02 6.98767769e+02 34 -9.59509389e+03 -2.06434310e+04 1.85356590e+03 | -9.59509389e+03 -2.06434310e+04 1.85356590e+03 35 9.59613628e+03 2.06429450e+04 -1.85276693e+03 | 9.59613628e+03 2.06429450e+04 -1.85276693e+03 36 -7.95360698e+00 -1.64066647e+01 -2.21812811e+01 | -7.95360698e+00 -1.64066647e+01 -2.21812811e+01 37 1.06347480e+01 2.20290533e+01 1.65705845e+01 | 1.06347480e+01 2.20290533e+01 1.65705845e+01 38 -1.72954598e+01 -1.46529885e+01 -1.09255264e+01 | -1.72954598e+01 -1.46529885e+01 -1.09255264e+01 39 -2.96556359e+03 -2.63316255e+03 2.11068033e+03 | -2.96556359e+03 -2.63316255e+03 2.11068033e+03 40 9.85692657e-01 3.55635645e+00 3.77432176e-02 | 9.85692657e-01 3.55635645e+00 3.77432176e-02 41 -1.93189074e+04 4.76933556e+04 -6.77312590e+04 | -1.93189074e+04 4.76933556e+04 -6.77312590e+04 42 2.68171024e+05 -4.47764101e+05 -1.96716637e+05 | 2.68171024e+05 -4.47764101e+05 -1.96716637e+05 43 -6.11705497e+00 -2.06316047e+00 -1.16283007e+00 | -6.11705497e+00 -2.06316047e+00 -1.16283007e+00 44 1.42377056e+04 -5.03621851e+04 6.21748098e+04 | 1.42377056e+04 -5.03621851e+04 6.21748098e+04 45 5.17321346e+03 2.58267730e+03 5.49041578e+03 | 5.17321346e+03 2.58267730e+03 5.49041578e+03 46 -9.55716201e+01 9.18404646e+01 5.37632874e+01 | -9.55716201e+01 9.18404646e+01 5.37632874e+01 47 -1.36918346e+01 -1.01569081e+01 7.81679787e+00 | -1.36918346e+01 -1.01569081e+01 7.81679787e+00 48 7.81764508e-02 -6.82132775e+00 -7.88913223e+00 | 7.81764508e-02 -6.82132775e+00 -7.88913223e+00 49 1.80982451e+03 -2.93666569e+03 8.97996285e+02 | 1.80982451e+03 -2.93666569e+03 8.97996285e+02 50 3.71957150e+02 -8.87189780e+02 1.42987722e+03 | 3.71957150e+02 -8.87189780e+02 1.42987722e+03 51 1.05143402e+02 7.11700149e+01 6.49289544e+01 | 1.05143402e+02 7.11700149e+01 6.49289544e+01 52 2.98669557e+03 2.65066659e+03 -2.10664789e+03 | 2.98669557e+03 2.65066659e+03 -2.10664789e+03 53 2.90400466e-01 -1.17759060e+00 -4.12974995e+00 | 2.90400466e-01 -1.17759060e+00 -4.12974995e+00 54 -1.79734771e+03 2.94244673e+03 -8.93263388e+02 | -1.79734771e+03 2.94244673e+03 -8.93263388e+02 55 -2.94326552e-01 -3.48270691e+00 -3.12422825e+00 | -2.94326552e-01 -3.48270691e+00 -3.12422825e+00 56 -6.09826977e+05 -4.05381450e+05 -3.39078424e+05 | -6.09826977e+05 -4.05381450e+05 -3.39078424e+05 57 6.09851499e+05 4.05366072e+05 3.39092524e+05 | 6.09851499e+05 4.05366072e+05 3.39092524e+05 58 3.54995149e+03 -2.92397506e+03 4.83362993e+03 | 3.54995149e+03 -2.92397506e+03 4.83362993e+03 59 6.40591798e+02 4.33448646e+02 4.41737433e+02 | 6.40591798e+02 4.33448646e+02 4.41737433e+02 60 1.03211852e+01 1.21737373e+01 -1.17409418e+01 | 1.03211852e+01 1.21737373e+01 -1.17409418e+01 61 -1.13346393e+00 -2.50827974e-01 -1.08580799e+00 | -1.13346393e+00 -2.50827974e-01 -1.08580799e+00 62 -3.17376319e+03 -2.16529687e+03 -2.34494377e+03 | -3.17376319e+03 -2.16529687e+03 -2.34494377e+03 63 3.17088764e+03 2.16037268e+03 2.34136895e+03 | 3.17088764e+03 2.16037268e+03 2.34136895e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [13, 50, 19, 44, 54, 29, 18, 53, 49, 17, 28, 40, 32, 0, 55, 30, 58, 9, 6, 2, 59, 23, 26, 21, 33, 47, 22, 34, 10, 5, 15, 46, 12, 24, 27, 45, 52, 41, 56, 43, 11, 37, 60, 39, 3, 35, 31, 25, 61, 8, 1, 57, 36, 7, 4, 14, 38, 51, 16, 20, 42, 48, 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)) = -191.753987797 V(r_1,...,r_N) = -191.753987797 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 1.36190727e+00 1.63603250e+00 5.02319905e+00 | 1.36190727e+00 1.63603250e+00 5.02319905e+00 1 2.16789102e+00 -7.04044684e-01 3.35342870e-02 | 2.16789102e+00 -7.04044684e-01 3.35342870e-02 2 2.90567779e+00 1.58962226e+00 5.51061964e+00 | 2.90567779e+00 1.58962226e+00 5.51061964e+00 3 -2.67703439e+00 -1.49840993e+00 -1.91133258e+00 | -2.67703439e+00 -1.49840993e+00 -1.91133258e+00 4 -4.31883922e+00 4.72281332e+00 -1.37133904e+00 | -4.31883922e+00 4.72281332e+00 -1.37133904e+00 5 1.94275561e+01 -3.34075431e+01 -4.19629708e+01 | 1.94275561e+01 -3.34075431e+01 -4.19629708e+01 6 1.10320613e+01 2.05489308e+00 9.29282810e-01 | 1.10320613e+01 2.05489308e+00 9.29282810e-01 7 -6.23098777e+00 -3.44329012e+00 -3.36427450e+00 | -6.23098777e+00 -3.44329012e+00 -3.36427450e+00 8 2.98550661e+00 2.16077734e+00 6.53880426e+00 | 2.98550661e+00 2.16077734e+00 6.53880426e+00 9 8.68233156e+00 -1.66020227e+01 -1.95825405e+00 | 8.68233156e+00 -1.66020227e+01 -1.95825405e+00 10 1.60820056e+00 4.25253330e+00 2.32326015e+00 | 1.60820056e+00 4.25253330e+00 2.32326015e+00 11 -4.73883328e+00 -3.24604272e+00 1.06484477e-01 | -4.73883328e+00 -3.24604272e+00 1.06484477e-01 12 -7.17435153e+00 5.17027662e+00 -5.54722157e+00 | -7.17435153e+00 5.17027662e+00 -5.54722157e+00 13 -1.92003914e+00 9.76326564e-01 6.02066593e-01 | -1.92003914e+00 9.76326564e-01 6.02066593e-01 14 -6.86471874e+00 1.45056931e+01 4.43368680e+00 | -6.86471874e+00 1.45056931e+01 4.43368680e+00 15 -2.79431759e+00 2.25170641e+00 2.72962555e+00 | -2.79431759e+00 2.25170641e+00 2.72962555e+00 16 3.09485167e+00 4.23876926e+00 1.05841867e+01 | 3.09485167e+00 4.23876926e+00 1.05841867e+01 17 1.43561810e-01 -1.60675150e+00 -5.35072158e+00 | 1.43561810e-01 -1.60675150e+00 -5.35072158e+00 18 1.95612887e-01 -7.29782319e-01 1.12509555e+00 | 1.95612887e-01 -7.29782319e-01 1.12509555e+00 19 2.07780153e+00 -7.73550541e+00 7.61578406e+00 | 2.07780153e+00 -7.73550541e+00 7.61578406e+00 20 -8.23541940e+00 -7.93911979e+00 -9.53417144e+00 | -8.23541940e+00 -7.93911979e+00 -9.53417144e+00 21 5.85692663e+00 1.05295055e+01 9.82186503e+00 | 5.85692663e+00 1.05295055e+01 9.82186503e+00 22 2.21665065e+00 -3.55304122e+00 -1.73377635e+00 | 2.21665065e+00 -3.55304122e+00 -1.73377635e+00 23 4.79479983e+00 -7.84224055e+00 2.42947071e+00 | 4.79479983e+00 -7.84224055e+00 2.42947071e+00 24 2.95637295e+00 2.44430751e+00 2.90292084e+00 | 2.95637295e+00 2.44430751e+00 2.90292084e+00 25 -2.28283216e+00 -1.03907927e+00 -2.62042453e-01 | -2.28283216e+00 -1.03907927e+00 -2.62042453e-01 26 6.93985844e-01 2.31819554e+00 4.71455347e+00 | 6.93985844e-01 2.31819554e+00 4.71455347e+00 27 -2.67070856e+00 -3.75488705e+00 -3.79490868e+00 | -2.67070856e+00 -3.75488705e+00 -3.79490868e+00 28 -3.59844395e-01 -1.48688810e+00 1.62568879e-01 | -3.59844395e-01 -1.48688810e+00 1.62568879e-01 29 -1.85651171e+00 2.96647268e-01 -1.93048380e-01 | -1.85651171e+00 2.96647268e-01 -1.93048380e-01 30 -5.69791754e-01 5.70818034e+00 -5.73058023e+00 | -5.69791754e-01 5.70818034e+00 -5.73058023e+00 31 4.50070271e+00 -6.72988265e+00 4.92447229e+00 | 4.50070271e+00 -6.72988265e+00 4.92447229e+00 32 1.11826900e+00 8.12013779e+00 4.67750702e+00 | 1.11826900e+00 8.12013779e+00 4.67750702e+00 33 3.54864239e+00 -7.11659895e+00 8.17275317e-01 | 3.54864239e+00 -7.11659895e+00 8.17275317e-01 34 -1.74391376e+01 3.45984397e+01 4.27451428e+01 | -1.74391376e+01 3.45984397e+01 4.27451428e+01 35 -2.30590454e+00 2.57833540e+00 -1.72420432e-02 | -2.30590454e+00 2.57833540e+00 -1.72420432e-02 36 -1.31397105e+00 3.75103336e+00 -1.91340834e+00 | -1.31397105e+00 3.75103336e+00 -1.91340834e+00 37 -2.94280742e+00 -9.96575938e-01 -2.83240388e+00 | -2.94280742e+00 -9.96575938e-01 -2.83240388e+00 38 -2.85423472e+01 -3.04154356e+01 -2.66499601e+01 | -2.85423472e+01 -3.04154356e+01 -2.66499601e+01 39 3.01728688e+01 2.84247767e+01 2.40212245e+01 | 3.01728688e+01 2.84247767e+01 2.40212245e+01 40 -4.92033777e-01 2.88328763e+00 1.37958879e-01 | -4.92033777e-01 2.88328763e+00 1.37958879e-01 41 2.14327575e+00 3.01152261e+00 -1.66696039e+00 | 2.14327575e+00 3.01152261e+00 -1.66696039e+00 42 1.55565221e+00 -1.08499638e+00 8.44659134e+00 | 1.55565221e+00 -1.08499638e+00 8.44659134e+00 43 -1.00684880e+01 -4.05301725e-01 -2.42913387e+00 | -1.00684880e+01 -4.05301725e-01 -2.42913387e+00 44 5.28301787e-01 3.81685134e+00 -9.81673483e-01 | 5.28301787e-01 3.81685134e+00 -9.81673483e-01 45 -1.89572324e+00 -8.55930950e-02 -1.25705551e+00 | -1.89572324e+00 -8.55930950e-02 -1.25705551e+00 46 -5.62559001e+01 -3.80841170e+01 -5.83247658e+01 | -5.62559001e+01 -3.80841170e+01 -5.83247658e+01 47 6.32336866e+01 4.24889856e+01 4.43387279e+01 | 6.32336866e+01 4.24889856e+01 4.43387279e+01 48 1.50587005e+00 -7.38879280e-01 -1.00089075e+00 | 1.50587005e+00 -7.38879280e-01 -1.00089075e+00 49 -5.19154166e+00 8.71668075e+00 6.01466253e-01 | -5.19154166e+00 8.71668075e+00 6.01466253e-01 50 -3.01997642e+00 1.84817313e+00 -1.98322841e+00 | -3.01997642e+00 1.84817313e+00 -1.98322841e+00 51 1.16171054e+00 -4.88897805e+00 -1.64673801e+00 | 1.16171054e+00 -4.88897805e+00 -1.64673801e+00 52 5.34271823e+00 -2.60093878e+00 -1.77085236e+00 | 5.34271823e+00 -2.60093878e+00 -1.77085236e+00 53 8.08343151e+00 5.90940909e+00 -9.47440135e+00 | 8.08343151e+00 5.90940909e+00 -9.47440135e+00 54 9.94005656e+00 -7.12944280e+00 3.32211932e+00 | 9.94005656e+00 -7.12944280e+00 3.32211932e+00 55 -7.55481997e-01 -1.84744467e+00 -5.78003820e+00 | -7.55481997e-01 -1.84744467e+00 -5.78003820e+00 56 1.25051413e+00 -3.56956724e+00 -3.60650541e+00 | 1.25051413e+00 -3.56956724e+00 -3.60650541e+00 57 1.10403141e+01 -3.99970527e+01 -3.19924034e+01 | 1.10403141e+01 -3.99970527e+01 -3.19924034e+01 58 -5.94702554e+00 4.40074827e+00 -6.64739858e+00 | -5.94702554e+00 4.40074827e+00 -6.64739858e+00 59 -9.93680632e-01 -6.55967765e-01 -4.81529362e-01 | -9.93680632e-01 -6.55967765e-01 -4.81529362e-01 60 -3.28001691e+00 -7.38448358e+00 6.17425043e+00 | -3.28001691e+00 -7.38448358e+00 6.17425043e+00 61 -1.78950805e+00 -2.22146893e+00 -1.68238672e+00 | -1.78950805e+00 -2.22146893e+00 -1.68238672e+00 62 -2.00611066e+01 3.74569558e+01 3.96158264e+01 | -2.00611066e+01 3.74569558e+01 3.96158264e+01 63 -2.33882986e+00 -2.32024336e+00 -2.55595383e+00 | -2.33882986e+00 -2.32024336e+00 -2.55595383e+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 = [36, 5, 38, 40, 33, 1, 37, 58, 57, 15, 20, 22, 16, 48, 41, 9, 12, 34, 43, 49, 10, 35, 11, 24, 23, 47, 61, 50, 62, 63, 46, 54, 39, 4, 17, 21, 0, 6, 2, 32, 3, 14, 52, 18, 45, 44, 30, 25, 13, 19, 27, 60, 42, 59, 31, 56, 55, 8, 7, 53, 51, 26, 28, 29] 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)) = 474807.817571 V(r_1,...,r_N) = 474807.817571 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 -5.93732122e+00 -1.52949966e+02 -1.85623505e+02 | -5.93732122e+00 -1.52949966e+02 -1.85623505e+02 1 -8.87072768e+01 1.31085470e+02 7.00931859e+01 | -8.87072768e+01 1.31085470e+02 7.00931859e+01 2 7.14457748e+00 5.91245185e+00 -3.31136849e+01 | 7.14457748e+00 5.91245185e+00 -3.31136849e+01 3 -6.35046912e+04 -3.17509512e+04 5.07025823e+04 | -6.35046912e+04 -3.17509512e+04 5.07025823e+04 4 -4.57299369e+01 -2.04675774e+02 -1.08627362e+02 | -4.57299369e+01 -2.04675774e+02 -1.08627362e+02 5 3.80681856e+02 -2.99832886e+02 2.55918357e+01 | 3.80681856e+02 -2.99832886e+02 2.55918357e+01 6 -1.27707651e+03 -2.15340374e+03 -1.20377959e+03 | -1.27707651e+03 -2.15340374e+03 -1.20377959e+03 7 -4.02074993e+02 1.93104130e+03 2.56515546e+03 | -4.02074993e+02 1.93104130e+03 2.56515546e+03 8 -2.77410548e+04 -1.26773125e+05 -1.80674638e+05 | -2.77410548e+04 -1.26773125e+05 -1.80674638e+05 9 2.78731639e+04 1.25337374e+05 1.79533216e+05 | 2.78731639e+04 1.25337374e+05 1.79533216e+05 10 -9.33188952e+04 -1.65633346e+05 -7.07488225e+04 | -9.33188952e+04 -1.65633346e+05 -7.07488225e+04 11 9.33403337e+04 1.65608847e+05 7.06745684e+04 | 9.33403337e+04 1.65608847e+05 7.06745684e+04 12 -2.19019838e+01 -2.54360621e+01 -2.02274006e+01 | -2.19019838e+01 -2.54360621e+01 -2.02274006e+01 13 3.53298799e+01 1.61539714e+01 2.08697246e+01 | 3.53298799e+01 1.61539714e+01 2.08697246e+01 14 -8.60562806e+02 5.03340021e+02 -1.30463904e+02 | -8.60562806e+02 5.03340021e+02 -1.30463904e+02 15 -1.79826415e+05 9.73177856e+04 -1.68502718e+05 | -1.79826415e+05 9.73177856e+04 -1.68502718e+05 16 -4.97425769e+00 -3.23448757e+00 -5.59279976e+00 | -4.97425769e+00 -3.23448757e+00 -5.59279976e+00 17 -3.60857416e+05 -2.85533634e+05 3.76855479e+05 | -3.60857416e+05 -2.85533634e+05 3.76855479e+05 18 3.62189978e+05 2.85139848e+05 -3.78166328e+05 | 3.62189978e+05 2.85139848e+05 -3.78166328e+05 19 3.40959619e+01 3.80661730e+01 9.81794693e+00 | 3.40959619e+01 3.80661730e+01 9.81794693e+00 20 6.85925478e+02 5.63552428e+02 -6.06595776e+02 | 6.85925478e+02 5.63552428e+02 -6.06595776e+02 21 -7.32684316e+01 1.36985570e+02 -2.18240863e+02 | -7.32684316e+01 1.36985570e+02 -2.18240863e+02 22 -1.49092674e+03 6.01313316e+02 1.18463247e+03 | -1.49092674e+03 6.01313316e+02 1.18463247e+03 23 -3.52359041e+02 2.89116786e+02 -5.70736122e+02 | -3.52359041e+02 2.89116786e+02 -5.70736122e+02 24 6.45635208e+04 3.12656663e+04 -5.13340868e+04 | 6.45635208e+04 3.12656663e+04 -5.13340868e+04 25 -9.98430390e+01 -1.86579615e+02 -1.66760494e+02 | -9.98430390e+01 -1.86579615e+02 -1.66760494e+02 26 -4.67052146e+04 -2.72265659e+04 -3.42956637e+04 | -4.67052146e+04 -2.72265659e+04 -3.42956637e+04 27 4.67128214e+04 2.72279782e+04 3.42892963e+04 | 4.67128214e+04 2.72279782e+04 3.42892963e+04 28 -6.55022480e+01 -2.62160641e+02 -1.76625460e+02 | -6.55022480e+01 -2.62160641e+02 -1.76625460e+02 29 3.10243725e+02 2.76710578e+02 3.04966358e+02 | 3.10243725e+02 2.76710578e+02 3.04966358e+02 30 -3.32315209e+04 -1.45979139e+05 -9.47626188e+04 | -3.32315209e+04 -1.45979139e+05 -9.47626188e+04 31 3.30571894e+04 1.46351343e+05 9.47063532e+04 | 3.30571894e+04 1.46351343e+05 9.47063532e+04 32 -5.42749903e+01 -1.25514200e+01 -8.22118480e+01 | -5.42749903e+01 -1.25514200e+01 -8.22118480e+01 33 -8.44171393e+03 2.61985287e+03 -4.38841294e+03 | -8.44171393e+03 2.61985287e+03 -4.38841294e+03 34 -2.41228538e+02 4.05034165e+02 1.32960561e+02 | -2.41228538e+02 4.05034165e+02 1.32960561e+02 35 -3.91551415e+02 1.03422505e+03 -1.26291034e+01 | -3.91551415e+02 1.03422505e+03 -1.26291034e+01 36 9.96623365e+03 -4.16335671e+03 3.63193557e+03 | 9.96623365e+03 -4.16335671e+03 3.63193557e+03 37 -3.55177036e+02 -7.09074727e+02 1.48346859e+03 | -3.55177036e+02 -7.09074727e+02 1.48346859e+03 38 -1.51461218e+03 1.49603951e+03 8.02147154e+02 | -1.51461218e+03 1.49603951e+03 8.02147154e+02 39 -2.16305743e+02 -2.51990870e+02 3.09586589e+02 | -2.16305743e+02 -2.51990870e+02 3.09586589e+02 40 8.82417586e+00 -2.86645329e+01 1.84774648e+01 | 8.82417586e+00 -2.86645329e+01 1.84774648e+01 41 1.79822106e+02 -5.83004173e+01 -8.70961136e+01 | 1.79822106e+02 -5.83004173e+01 -8.70961136e+01 42 1.80471534e+05 -9.64682963e+04 1.69791441e+05 | 1.80471534e+05 -9.64682963e+04 1.69791441e+05 43 1.46537483e+05 -1.28835050e+05 -1.33493427e+05 | 1.46537483e+05 -1.28835050e+05 -1.33493427e+05 44 -2.94578445e+04 -3.20124755e+04 -2.95106406e+04 | -2.94578445e+04 -3.20124755e+04 -2.95106406e+04 45 2.95045292e+04 3.19715718e+04 2.95354204e+04 | 2.95045292e+04 3.19715718e+04 2.95354204e+04 46 3.46923016e+02 -4.70837905e+02 -9.56615667e+02 | 3.46923016e+02 -4.70837905e+02 -9.56615667e+02 47 -9.20962440e+01 -7.25171430e+01 1.31628379e+02 | -9.20962440e+01 -7.25171430e+01 1.31628379e+02 48 -1.87309088e+06 -4.93127924e+05 -6.83540588e+05 | -1.87309088e+06 -4.93127924e+05 -6.83540588e+05 49 1.87305811e+06 4.93235762e+05 6.82589762e+05 | 1.87305811e+06 4.93235762e+05 6.82589762e+05 50 -5.29339875e+04 -1.16873595e+04 -2.45490767e+04 | -5.29339875e+04 -1.16873595e+04 -2.45490767e+04 51 6.89169560e+03 3.04112099e+04 -4.83815971e+03 | 6.89169560e+03 3.04112099e+04 -4.83815971e+03 52 1.59172357e+02 -1.12949568e+02 7.03475316e+02 | 1.59172357e+02 -1.12949568e+02 7.03475316e+02 53 -2.11301098e+01 -5.89741778e+01 8.65924355e+01 | -2.11301098e+01 -5.89741778e+01 8.65924355e+01 54 -3.21005707e+05 -5.71974212e+05 -2.60612016e+05 | -3.21005707e+05 -5.71974212e+05 -2.60612016e+05 55 3.21002092e+05 5.71979642e+05 2.60613845e+05 | 3.21002092e+05 5.71979642e+05 2.60613845e+05 56 3.44943094e+02 6.16056581e+01 -3.20861824e+02 | 3.44943094e+02 6.16056581e+01 -3.20861824e+02 57 -1.82268353e+03 1.85647561e+03 -2.97714258e+02 | -1.82268353e+03 1.85647561e+03 -2.97714258e+02 58 1.09808485e+02 -7.36546934e+01 1.46834641e+02 | 1.09808485e+02 -7.36546934e+01 1.46834641e+02 59 1.26958034e+01 1.94593626e+01 7.39616295e+00 | 1.26958034e+01 1.94593626e+01 7.39616295e+00 60 -1.44588868e+05 1.27064762e+05 1.33692637e+05 | -1.44588868e+05 1.27064762e+05 1.33692637e+05 61 7.95045051e+00 -2.36919471e+00 1.68415870e+01 | 7.95045051e+00 -2.36919471e+00 1.68415870e+01 62 4.63893336e+04 -1.86117169e+04 2.99465363e+04 | 4.63893336e+04 -1.86117169e+04 2.99465363e+04 63 2.05529852e+01 1.95486456e+01 1.71039544e+01 | 2.05529852e+01 1.95486456e+01 1.71039544e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [61, 10, 18, 40, 46, 6, 5, 28, 16, 36, 1, 22, 39, 21, 17, 38, 8, 14, 2, 23, 27, 13, 11, 19, 48, 63, 54, 20, 7, 53, 32, 62, 30, 59, 49, 52, 9, 58, 15, 12, 3, 60, 45, 55, 51, 42, 4, 50, 24, 34, 47, 44, 35, 29, 26, 43, 57, 56, 37, 33, 41, 0, 31, 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)) = 1897.17205917 V(r_1,...,r_N) = 1897.17205917 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 -6.81850253e-01 -8.50303876e-01 -7.61153531e-01 | -6.81850253e-01 -8.50303876e-01 -7.61153531e-01 1 -1.68573262e+01 3.37976078e+01 -1.76673989e+01 | -1.68573262e+01 3.37976078e+01 -1.76673989e+01 2 -1.05039243e+02 -3.02187036e+01 -3.40651606e+01 | -1.05039243e+02 -3.02187036e+01 -3.40651606e+01 3 -7.98888367e+02 -8.84735896e+02 6.44756017e+02 | -7.98888367e+02 -8.84735896e+02 6.44756017e+02 4 1.88342994e+01 -4.00618333e+01 1.41356018e+01 | 1.88342994e+01 -4.00618333e+01 1.41356018e+01 5 -4.03379239e+02 -2.88338236e+02 2.64464955e+02 | -4.03379239e+02 -2.88338236e+02 2.64464955e+02 6 -4.83047980e+01 -3.79309832e+01 -1.56593572e+02 | -4.83047980e+01 -3.79309832e+01 -1.56593572e+02 7 3.52961292e+01 4.49798060e+01 1.26278390e+02 | 3.52961292e+01 4.49798060e+01 1.26278390e+02 8 -1.30943443e+03 -4.35095559e+02 -2.80551960e+03 | -1.30943443e+03 -4.35095559e+02 -2.80551960e+03 9 1.24881462e+03 4.65084427e+02 2.77304029e+03 | 1.24881462e+03 4.65084427e+02 2.77304029e+03 10 -5.15132201e+00 -4.26928319e-01 -3.47918665e+00 | -5.15132201e+00 -4.26928319e-01 -3.47918665e+00 11 5.20079399e+00 7.45957955e-01 3.45884185e+00 | 5.20079399e+00 7.45957955e-01 3.45884185e+00 12 6.05428172e+01 -3.02705092e+01 3.26488676e+01 | 6.05428172e+01 -3.02705092e+01 3.26488676e+01 13 2.99556938e+01 -2.17419533e+01 -2.20702280e+01 | 2.99556938e+01 -2.17419533e+01 -2.20702280e+01 14 4.04355494e+02 2.88198636e+02 -2.62515816e+02 | 4.04355494e+02 2.88198636e+02 -2.62515816e+02 15 -2.98777781e+03 1.79970981e+03 -4.65993830e+03 | -2.98777781e+03 1.79970981e+03 -4.65993830e+03 16 -2.43797349e+00 1.64047617e+00 -2.31062282e+00 | -2.43797349e+00 1.64047617e+00 -2.31062282e+00 17 -8.05896570e+02 -8.90617618e+02 5.79462564e+02 | -8.05896570e+02 -8.90617618e+02 5.79462564e+02 18 8.47044480e+02 8.63479120e+02 -6.14682761e+02 | 8.47044480e+02 8.63479120e+02 -6.14682761e+02 19 -1.67111110e-01 3.87496806e+00 -7.75464843e+00 | -1.67111110e-01 3.87496806e+00 -7.75464843e+00 20 -1.11927043e+00 -4.99045053e-02 6.32485480e+00 | -1.11927043e+00 -4.99045053e-02 6.32485480e+00 21 1.26521214e+01 -1.15248556e+01 -7.20676414e+00 | 1.26521214e+01 -1.15248556e+01 -7.20676414e+00 22 -4.24540809e+01 -2.01957457e+01 -9.51163272e+01 | -4.24540809e+01 -2.01957457e+01 -9.51163272e+01 23 -1.07392242e+01 5.34322029e+01 1.24878586e+02 | -1.07392242e+01 5.34322029e+01 1.24878586e+02 24 9.04802252e+02 9.09585542e+02 -6.19720685e+02 | 9.04802252e+02 9.09585542e+02 -6.19720685e+02 25 3.60431498e-01 1.68033701e+00 -6.18717696e-02 | 3.60431498e-01 1.68033701e+00 -6.18717696e-02 26 -2.32370565e+01 -1.77473542e+01 -1.89474993e+01 | -2.32370565e+01 -1.77473542e+01 -1.89474993e+01 27 2.33201373e+01 1.81283686e+01 1.86261711e+01 | 2.33201373e+01 1.81283686e+01 1.86261711e+01 28 -3.32848112e+01 -9.13300451e+01 -2.92597970e+01 | -3.32848112e+01 -9.13300451e+01 -2.92597970e+01 29 6.72399846e+01 5.55835675e+01 -4.86247337e+01 | 6.72399846e+01 5.55835675e+01 -4.86247337e+01 30 -4.89379331e+00 -4.43205783e+00 6.66952807e+00 | -4.89379331e+00 -4.43205783e+00 6.66952807e+00 31 6.67661780e+00 1.79565398e+00 1.14974315e+00 | 6.67661780e+00 1.79565398e+00 1.14974315e+00 32 -5.26250266e-01 -9.84106747e-02 -3.06034855e-01 | -5.26250266e-01 -9.84106747e-02 -3.06034855e-01 33 -3.36282241e-01 1.24862203e+00 -1.67128411e+01 | -3.36282241e-01 1.24862203e+00 -1.67128411e+01 34 4.38494057e+01 -1.81557258e+01 -1.08550873e+01 | 4.38494057e+01 -1.81557258e+01 -1.08550873e+01 35 5.07078219e+00 4.77592260e+00 -1.29417168e+01 | 5.07078219e+00 4.77592260e+00 -1.29417168e+01 36 -1.46088304e+00 -6.61764338e+00 1.52299358e+01 | -1.46088304e+00 -6.61764338e+00 1.52299358e+01 37 2.00547525e+00 1.09443732e+00 3.43939014e+00 | 2.00547525e+00 1.09443732e+00 3.43939014e+00 38 -3.37449872e+01 5.77826248e+00 3.98866247e+01 | -3.37449872e+01 5.77826248e+00 3.98866247e+01 39 -9.00378645e-02 -2.89272388e-01 4.28461723e+00 | -9.00378645e-02 -2.89272388e-01 4.28461723e+00 40 -7.27892859e+02 -4.81299268e+02 -7.55544025e+02 | -7.27892859e+02 -4.81299268e+02 -7.55544025e+02 41 9.23360466e+02 2.74228249e+02 6.56824256e+02 | 9.23360466e+02 2.74228249e+02 6.56824256e+02 42 2.91891383e+03 -1.80896843e+03 4.66710356e+03 | 2.91891383e+03 -1.80896843e+03 4.66710356e+03 43 3.58322037e+01 2.76023502e+01 1.61245214e+01 | 3.58322037e+01 2.76023502e+01 1.61245214e+01 44 -1.49061378e+00 -2.37348778e+00 -4.76438320e-02 | -1.49061378e+00 -2.37348778e+00 -4.76438320e-02 45 1.79251953e+00 2.15535388e+00 3.68956856e-01 | 1.79251953e+00 2.15535388e+00 3.68956856e-01 46 -1.89566223e+02 2.01039737e+02 1.02811910e+02 | -1.89566223e+02 2.01039737e+02 1.02811910e+02 47 -1.62644398e-01 -1.09448329e-01 6.70194901e-02 | -1.62644398e-01 -1.09448329e-01 6.70194901e-02 48 -8.08806809e+00 9.37088852e+00 2.84194931e+00 | -8.08806809e+00 9.37088852e+00 2.84194931e+00 49 4.00104298e+02 -4.16843752e+02 -7.33104359e+02 | 4.00104298e+02 -4.16843752e+02 -7.33104359e+02 50 -9.44042961e-01 1.04244920e+01 1.29135613e+01 | -9.44042961e-01 1.04244920e+01 1.29135613e+01 51 -9.29569736e-01 9.24374083e-01 -1.08902825e+00 | -9.29569736e-01 9.24374083e-01 -1.08902825e+00 52 -2.34020323e+00 3.20268309e+00 3.91063205e+00 | -2.34020323e+00 3.20268309e+00 3.91063205e+00 53 -7.32347812e-02 2.45865402e+00 2.72098095e+00 | -7.32347812e-02 2.45865402e+00 2.72098095e+00 54 -4.00155619e+02 4.16426493e+02 7.33028818e+02 | -4.00155619e+02 4.16426493e+02 7.33028818e+02 55 1.06771312e-01 1.73662252e-01 1.76622196e-01 | 1.06771312e-01 1.73662252e-01 1.76622196e-01 56 -3.08312428e+02 -6.58831834e+01 -5.42823726e+02 | -3.08312428e+02 -6.58831834e+01 -5.42823726e+02 57 3.16320809e+02 4.96036480e+01 5.29418807e+02 | 3.16320809e+02 4.96036480e+01 5.29418807e+02 58 -3.14886714e+01 3.47603617e+01 7.36997872e+01 | -3.14886714e+01 3.47603617e+01 7.36997872e+01 59 1.72367628e+00 3.87656877e+00 3.57294105e+00 | 1.72367628e+00 3.87656877e+00 3.57294105e+00 60 -4.86971052e+00 -9.77679332e+00 -7.49031365e+00 | -4.86971052e+00 -9.77679332e+00 -7.49031365e+00 61 5.86653116e+00 9.60572957e+00 9.14480400e+00 | 5.86653116e+00 9.60572957e+00 9.14480400e+00 62 -2.12632690e+01 8.15750231e+00 -3.61635424e+00 | -2.12632690e+01 8.15750231e+00 -3.61635424e+00 63 1.34372280e+01 7.35942814e+00 1.73631571e+01 | 1.34372280e+01 7.35942814e+00 1.73631571e+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 = [19, 7, 45, 11, 59, 48, 49, 1, 53, 43, 23, 3, 42, 14, 13, 41, 34, 26, 31, 0, 62, 35, 24, 10, 22, 55, 17, 60, 54, 38, 39, 18, 57, 37, 16, 21, 58, 33, 29, 30, 61, 15, 12, 9, 47, 2, 63, 44, 5, 6, 52, 56, 50, 8, 28, 25, 51, 32, 36, 4, 27, 40, 20, 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)) = 17903045.4716 V(r_1,...,r_N) = 17903045.4716 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 -6.38486750e+03 -9.57447331e+03 -4.53496716e+03 | -6.38486750e+03 -9.57447331e+03 -4.53496716e+03 1 -1.19530597e+07 -7.41318598e+07 9.63389872e+07 | -1.19530597e+07 -7.41318598e+07 9.63389872e+07 2 1.19132867e+07 7.41888632e+07 -9.64087239e+07 | 1.19132867e+07 7.41888632e+07 -9.64087239e+07 3 -9.78172880e+04 6.86408611e+04 -1.25491852e+05 | -9.78172880e+04 6.86408611e+04 -1.25491852e+05 4 7.59951822e+03 -6.51316287e+04 1.97197217e+04 | 7.59951822e+03 -6.51316287e+04 1.97197217e+04 5 -2.86937456e+05 1.22846554e+05 -4.12173454e+05 | -2.86937456e+05 1.22846554e+05 -4.12173454e+05 6 -3.98480364e+04 -5.62141095e+03 -1.87262357e+04 | -3.98480364e+04 -5.62141095e+03 -1.87262357e+04 7 2.27078673e+04 1.45245639e+04 3.33693054e+03 | 2.27078673e+04 1.45245639e+04 3.33693054e+03 8 -4.01227532e+04 -5.67867993e+04 -6.14684605e+04 | -4.01227532e+04 -5.67867993e+04 -6.14684605e+04 9 -3.94994092e+04 1.02787786e+05 1.61074279e+04 | -3.94994092e+04 1.02787786e+05 1.61074279e+04 10 -2.17578346e+02 2.35568457e+01 -7.51909987e+02 | -2.17578346e+02 2.35568457e+01 -7.51909987e+02 11 1.19762446e+03 -3.56933809e+02 1.00862682e+02 | 1.19762446e+03 -3.56933809e+02 1.00862682e+02 12 7.72977141e+04 -4.88764387e+04 4.14816529e+04 | 7.72977141e+04 -4.88764387e+04 4.14816529e+04 13 1.67813962e+04 -1.84968174e+04 -1.76250490e+04 | 1.67813962e+04 -1.84968174e+04 -1.76250490e+04 14 9.62872770e+04 -9.55407818e+04 1.31095813e+05 | 9.62872770e+04 -9.55407818e+04 1.31095813e+05 15 7.06687510e+04 -3.32992891e+04 7.06598090e+03 | 7.06687510e+04 -3.32992891e+04 7.06598090e+03 16 -2.09624166e+03 1.83314034e+03 -1.38734630e+03 | -2.09624166e+03 1.83314034e+03 -1.38734630e+03 17 -1.97774822e+05 4.38989076e+04 -2.03732195e+04 | -1.97774822e+05 4.38989076e+04 -2.03732195e+04 18 -1.39617553e+05 -1.70765997e+05 -1.39153865e+05 | -1.39617553e+05 -1.70765997e+05 -1.39153865e+05 19 1.39004803e+05 1.71872079e+05 1.38180711e+05 | 1.39004803e+05 1.71872079e+05 1.38180711e+05 20 1.90654085e+05 -3.39734955e+04 2.26428416e+04 | 1.90654085e+05 -3.39734955e+04 2.26428416e+04 21 -1.56414131e+05 3.59923612e+05 1.83661802e+04 | -1.56414131e+05 3.59923612e+05 1.83661802e+04 22 -2.68367340e+06 -8.25206917e+05 -2.12015260e+06 | -2.68367340e+06 -8.25206917e+05 -2.12015260e+06 23 -6.41995722e+05 4.80055668e+06 -4.22184104e+05 | -6.41995722e+05 4.80055668e+06 -4.22184104e+05 24 1.19673938e+04 2.32256345e+04 -2.78980479e+04 | 1.19673938e+04 2.32256345e+04 -2.78980479e+04 25 -1.78087664e+07 1.74158284e+07 -2.48501095e+07 | -1.78087664e+07 1.74158284e+07 -2.48501095e+07 26 1.28105712e+05 -4.87388916e+05 -1.58756632e+05 | 1.28105712e+05 -4.87388916e+05 -1.58756632e+05 27 -1.26290138e+05 4.88976581e+05 1.57228210e+05 | -1.26290138e+05 4.88976581e+05 1.57228210e+05 28 1.78902696e+07 -1.76467163e+07 2.46721196e+07 | 1.78902696e+07 -1.76467163e+07 2.46721196e+07 29 5.82615813e+04 5.43273423e+04 3.54054164e+04 | 5.82615813e+04 5.43273423e+04 3.54054164e+04 30 -6.03871561e+05 -7.24422982e+05 -5.85157940e+05 | -6.03871561e+05 -7.24422982e+05 -5.85157940e+05 31 4.66597438e+05 8.90688065e+05 7.07711902e+05 | 4.66597438e+05 8.90688065e+05 7.07711902e+05 32 -2.03257084e+03 -2.23725854e+03 -1.12053493e+03 | -2.03257084e+03 -2.23725854e+03 -1.12053493e+03 33 -3.54158968e+04 -1.35213355e+04 2.97950525e+04 | -3.54158968e+04 -1.35213355e+04 2.97950525e+04 34 -9.68019568e+04 -1.23838198e+05 7.14428547e+03 | -9.68019568e+04 -1.23838198e+05 7.14428547e+03 35 4.31278823e+04 1.28771855e+05 3.23420115e+05 | 4.31278823e+04 1.28771855e+05 3.23420115e+05 36 -2.49537931e+04 -3.09344932e+04 -4.54439802e+04 | -2.49537931e+04 -3.09344932e+04 -4.54439802e+04 37 -4.07153579e+04 -1.28834363e+05 1.32054160e+05 | -4.07153579e+04 -1.28834363e+05 1.32054160e+05 38 -1.00691288e+04 -6.40109022e+03 2.16664637e+02 | -1.00691288e+04 -6.40109022e+03 2.16664637e+02 39 -6.77373101e+05 -6.20296636e+05 6.39223787e+05 | -6.77373101e+05 -6.20296636e+05 6.39223787e+05 40 3.47719823e+05 -2.81608639e+05 3.27747957e+05 | 3.47719823e+05 -2.81608639e+05 3.27747957e+05 41 -2.40119300e+05 -6.13767069e+04 1.65464480e+05 | -2.40119300e+05 -6.13767069e+04 1.65464480e+05 42 2.40533291e+05 6.73717218e+04 -1.51813405e+05 | 2.40533291e+05 6.73717218e+04 -1.51813405e+05 43 4.16565398e+04 -1.52803760e+04 -3.00297767e+04 | 4.16565398e+04 -1.52803760e+04 -3.00297767e+04 44 -6.43009558e+03 -1.36792729e+04 -4.48878711e+03 | -6.43009558e+03 -1.36792729e+04 -4.48878711e+03 45 8.40269060e+03 9.95904881e+03 7.17372941e+03 | 8.40269060e+03 9.95904881e+03 7.17372941e+03 46 -1.52734717e+05 -5.14070574e+04 -8.03597097e+04 | -1.52734717e+05 -5.14070574e+04 -8.03597097e+04 47 -3.18307440e+05 -3.46723592e+05 2.62825462e+05 | -3.18307440e+05 -3.46723592e+05 2.62825462e+05 48 -1.19790641e+03 -6.57769620e+02 -8.19756847e+02 | -1.19790641e+03 -6.57769620e+02 -8.19756847e+02 49 -9.12873342e+03 -3.03324541e+04 3.65348050e+04 | -9.12873342e+03 -3.03324541e+04 3.65348050e+04 50 3.27983052e+06 -3.91837005e+06 2.50027156e+06 | 3.27983052e+06 -3.91837005e+06 2.50027156e+06 51 1.24770320e+04 1.41262443e+04 1.28417998e+04 | 1.24770320e+04 1.41262443e+04 1.28417998e+04 52 6.42074166e+05 5.59507020e+05 -6.44471197e+05 | 6.42074166e+05 5.59507020e+05 -6.44471197e+05 53 -4.47654375e+05 -2.31931260e+05 7.91321130e+04 | -4.47654375e+05 -2.31931260e+05 7.91321130e+04 54 -2.69404929e+03 -2.69456094e+03 -5.83047537e+02 | -2.69404929e+03 -2.69456094e+03 -5.83047537e+02 55 2.10979286e+03 3.02868389e+03 1.39511166e+03 | 2.10979286e+03 3.02868389e+03 1.39511166e+03 56 1.98134117e+05 -1.83195260e+05 -2.37175544e+05 | 1.98134117e+05 -1.83195260e+05 -2.37175544e+05 57 -1.15539956e+05 1.35204140e+05 -1.58376199e+05 | -1.15539956e+05 1.35204140e+05 -1.58376199e+05 58 -6.68837767e+05 -6.26457434e+05 -3.79676398e+05 | -6.68837767e+05 -6.26457434e+05 -3.79676398e+05 59 6.69544667e+05 6.39132865e+05 3.99713622e+05 | 6.69544667e+05 6.39132865e+05 3.99713622e+05 60 6.14414844e+05 4.30159610e+05 -8.11298309e+04 | 6.14414844e+05 4.30159610e+05 -8.11298309e+04 61 2.23207253e+03 2.27044893e+03 2.02971459e+03 | 2.23207253e+03 2.27044893e+03 2.02971459e+03 62 4.78805762e+05 2.99681128e+05 -4.81527129e+04 | 4.78805762e+05 2.99681128e+05 -4.81527129e+04 63 2.64254196e+03 5.76699532e+03 1.77517324e+03 | 2.64254196e+03 5.76699532e+03 1.77517324e+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 = [41, 38, 49, 46, 59, 8, 32, 22, 5, 27, 37, 51, 61, 42, 35, 30, 23, 36, 21, 54, 45, 18, 7, 16, 26, 47, 24, 9, 52, 33, 15, 44, 6, 29, 62, 14, 17, 10, 1, 57, 50, 0, 13, 63, 31, 20, 3, 25, 60, 2, 40, 11, 28, 56, 19, 58, 53, 39, 55, 4, 48, 12, 34, 43] 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)) = 774472.132816 V(r_1,...,r_N) = 774472.132816 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 -6.64455437e+01 -8.99612397e+01 -6.13723407e+01 | -6.64455437e+01 -8.99612397e+01 -6.13723407e+01 1 2.77679700e+04 -2.75284059e+04 -1.11797253e+03 | 2.77679700e+04 -2.75284059e+04 -1.11797253e+03 2 -6.38282143e+02 -2.63604720e+02 -1.04837507e+03 | -6.38282143e+02 -2.63604720e+02 -1.04837507e+03 3 7.26306175e+02 1.79410779e+02 1.23780247e+02 | 7.26306175e+02 1.79410779e+02 1.23780247e+02 4 -1.71567128e+05 -1.65379723e+05 -5.53739242e+04 | -1.71567128e+05 -1.65379723e+05 -5.53739242e+04 5 1.71189313e+05 1.63485714e+05 5.66941429e+04 | 1.71189313e+05 1.63485714e+05 5.66941429e+04 6 -2.86041849e+04 2.77865308e+04 9.22792397e+02 | -2.86041849e+04 2.77865308e+04 9.22792397e+02 7 -6.40428534e+02 -1.43013598e+02 1.03262015e+03 | -6.40428534e+02 -1.43013598e+02 1.03262015e+03 8 -1.98804624e+01 -5.75165748e+01 -4.44931711e+01 | -1.98804624e+01 -5.75165748e+01 -4.44931711e+01 9 1.07249347e+06 -2.96308648e+05 -1.04627547e+06 | 1.07249347e+06 -2.96308648e+05 -1.04627547e+06 10 -1.15082549e+06 -2.82310874e+06 -1.19711789e+06 | -1.15082549e+06 -2.82310874e+06 -1.19711789e+06 11 1.15083691e+06 2.82310627e+06 1.19710724e+06 | 1.15083691e+06 2.82310627e+06 1.19710724e+06 12 -2.60527284e+02 -1.62440746e+02 -5.32404515e+02 | -2.60527284e+02 -1.62440746e+02 -5.32404515e+02 13 3.18730929e+02 1.04531146e+02 5.02083438e+02 | 3.18730929e+02 1.04531146e+02 5.02083438e+02 14 -1.07139523e+06 2.97513957e+05 1.04556396e+06 | -1.07139523e+06 2.97513957e+05 1.04556396e+06 15 -1.85263820e+03 6.04069559e+03 -2.86683626e+03 | -1.85263820e+03 6.04069559e+03 -2.86683626e+03 16 -6.00164705e+02 -4.13385253e+02 -5.46165053e+02 | -6.00164705e+02 -4.13385253e+02 -5.46165053e+02 17 1.34137955e+03 -4.40993719e+02 -1.54669134e+03 | 1.34137955e+03 -4.40993719e+02 -1.54669134e+03 18 -1.62080776e+02 -1.80555587e+02 -3.76581532e+02 | -1.62080776e+02 -1.80555587e+02 -3.76581532e+02 19 -4.63739458e+02 5.53942592e+02 -9.33185047e+01 | -4.63739458e+02 5.53942592e+02 -9.33185047e+01 20 1.36341380e+03 -4.50393627e+02 9.79143312e+01 | 1.36341380e+03 -4.50393627e+02 9.79143312e+01 21 -1.66976923e+03 -3.49538819e+03 3.15893550e+03 | -1.66976923e+03 -3.49538819e+03 3.15893550e+03 22 -1.73746980e+03 1.71759613e+03 1.26194192e+03 | -1.73746980e+03 1.71759613e+03 1.26194192e+03 23 1.57326503e+02 1.97021810e+02 1.22387084e+02 | 1.57326503e+02 1.97021810e+02 1.22387084e+02 24 -9.37022140e+01 1.32507952e+02 -1.01028647e+02 | -9.37022140e+01 1.32507952e+02 -1.01028647e+02 25 -1.06987237e+05 -3.79222160e+04 8.09217618e+04 | -1.06987237e+05 -3.79222160e+04 8.09217618e+04 26 1.06952413e+05 3.83416175e+04 -8.15807928e+04 | 1.06952413e+05 3.83416175e+04 -8.15807928e+04 27 4.55782759e+01 8.83987616e+01 4.14084256e+01 | 4.55782759e+01 8.83987616e+01 4.14084256e+01 28 -2.00220839e+03 -1.50818975e+03 -4.86361644e+02 | -2.00220839e+03 -1.50818975e+03 -4.86361644e+02 29 2.31248203e+03 1.44820340e+03 5.03166431e+02 | 2.31248203e+03 1.44820340e+03 5.03166431e+02 30 2.46788865e+03 3.02130645e+03 -3.43450883e+03 | 2.46788865e+03 3.02130645e+03 -3.43450883e+03 31 -1.53170734e+05 2.85465513e+05 -1.54567821e+05 | -1.53170734e+05 2.85465513e+05 -1.54567821e+05 32 -2.19255023e+02 -4.64945338e+02 -3.43475533e+02 | -2.19255023e+02 -4.64945338e+02 -3.43475533e+02 33 -3.40476025e+03 4.04073951e+03 -2.34255291e+03 | -3.40476025e+03 4.04073951e+03 -2.34255291e+03 34 -2.99752021e+03 -2.36121259e+03 -4.81567734e+03 | -2.99752021e+03 -2.36121259e+03 -4.81567734e+03 35 4.14106198e+03 1.36953585e+03 3.80756611e+03 | 4.14106198e+03 1.36953585e+03 3.80756611e+03 36 3.15368763e+03 -4.01603699e+03 3.06407727e+03 | 3.15368763e+03 -4.01603699e+03 3.06407727e+03 37 -9.87573202e+03 -3.97433942e+03 3.01833606e+03 | -9.87573202e+03 -3.97433942e+03 3.01833606e+03 38 -8.21545108e+01 2.47018459e+00 -3.37066634e+01 | -8.21545108e+01 2.47018459e+00 -3.37066634e+01 39 3.92141223e+01 1.44830079e+01 6.27843900e+01 | 3.92141223e+01 1.44830079e+01 6.27843900e+01 40 -1.29929848e+03 -3.36524400e+02 -1.07913807e+03 | -1.29929848e+03 -3.36524400e+02 -1.07913807e+03 41 -1.70265195e+03 1.19652104e+03 -2.20865799e+03 | -1.70265195e+03 1.19652104e+03 -2.20865799e+03 42 1.94742978e+03 -6.58190135e+03 3.26367400e+03 | 1.94742978e+03 -6.58190135e+03 3.26367400e+03 43 4.29469038e+02 -7.84097889e+02 -3.27773899e+02 | 4.29469038e+02 -7.84097889e+02 -3.27773899e+02 44 -3.87029759e+03 -3.95652080e+03 -2.88383832e+03 | -3.87029759e+03 -3.95652080e+03 -2.88383832e+03 45 7.00653046e+03 2.81640898e+03 6.16452518e+03 | 7.00653046e+03 2.81640898e+03 6.16452518e+03 46 -6.18961802e+05 -1.43009182e+06 -5.82731011e+05 | -6.18961802e+05 -1.43009182e+06 -5.82731011e+05 47 6.28848847e+05 1.43415782e+06 5.80034238e+05 | 6.28848847e+05 1.43415782e+06 5.80034238e+05 48 -3.79100067e+05 -7.31046965e+04 -9.79337156e+04 | -3.79100067e+05 -7.31046965e+04 -9.79337156e+04 49 3.78826224e+05 7.29950946e+04 9.78229078e+04 | 3.78826224e+05 7.29950946e+04 9.78229078e+04 50 -1.60266290e+03 -3.19336146e+03 -2.27320636e+03 | -1.60266290e+03 -3.19336146e+03 -2.27320636e+03 51 -9.93117959e+03 1.18552286e+04 -4.37761267e+03 | -9.93117959e+03 1.18552286e+04 -4.37761267e+03 52 -6.94666602e+02 1.43476431e+03 5.24349729e+02 | -6.94666602e+02 1.43476431e+03 5.24349729e+02 53 4.57362686e+01 2.32984413e+01 1.06431870e+02 | 4.57362686e+01 2.32984413e+01 1.06431870e+02 54 -5.14850167e+02 -2.63629684e+02 -4.51435233e+02 | -5.14850167e+02 -2.63629684e+02 -4.51435233e+02 55 4.79006132e+02 3.57268775e+02 5.27210512e+02 | 4.79006132e+02 3.57268775e+02 5.27210512e+02 56 -3.23827150e+02 -8.52290308e+01 1.31025755e+02 | -3.23827150e+02 -8.52290308e+01 1.31025755e+02 57 6.36224998e+03 -1.16163700e+03 -1.57469871e+03 | 6.36224998e+03 -1.16163700e+03 -1.57469871e+03 58 1.53712585e+05 -2.85047668e+05 1.53723597e+05 | 1.53712585e+05 -2.85047668e+05 1.53723597e+05 59 2.49172742e+01 1.59483545e+01 1.79190575e+01 | 2.49172742e+01 1.59483545e+01 1.79190575e+01 60 -7.00587500e+03 -2.90162168e+03 -2.15125493e+03 | -7.00587500e+03 -2.90162168e+03 -2.15125493e+03 61 7.06441161e+03 3.20183560e+03 2.91078966e+03 | 7.06441161e+03 3.20183560e+03 2.91078966e+03 62 4.22863698e+03 -6.97928388e+03 9.36641538e+03 | 4.22863698e+03 -6.97928388e+03 9.36641538e+03 63 6.07455258e+01 9.30709302e+01 9.97659307e+01 | 6.07455258e+01 9.30709302e+01 9.97659307e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [62, 57, 51, 22, 23, 49, 28, 35, 24, 43, 36, 16, 14, 33, 12, 21, 11, 48, 30, 27, 45, 15, 3, 4, 8, 40, 39, 19, 6, 31, 18, 29, 41, 13, 60, 7, 10, 55, 54, 26, 25, 32, 47, 9, 58, 20, 59, 42, 17, 5, 63, 2, 53, 52, 38, 37, 61, 1, 44, 46, 34, 56, 0, 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)) = 1069.66818709 V(r_1,...,r_N) = 1069.66818709 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 -4.14733217e+01 -3.38039444e+01 -3.23976600e+01 | -4.14733217e+01 -3.38039444e+01 -3.23976600e+01 1 4.76469001e+01 4.18081931e+01 3.69923495e+01 | 4.76469001e+01 4.18081931e+01 3.69923495e+01 2 2.66135375e+00 -2.12554787e+00 8.10119254e+00 | 2.66135375e+00 -2.12554787e+00 8.10119254e+00 3 -7.55801403e-01 -2.20347446e+00 6.50837334e+00 | -7.55801403e-01 -2.20347446e+00 6.50837334e+00 4 -6.82386527e+02 -8.18538789e+02 -4.81462033e+02 | -6.82386527e+02 -8.18538789e+02 -4.81462033e+02 5 -7.59894657e+02 -7.34459666e+02 1.09254540e+03 | -7.59894657e+02 -7.34459666e+02 1.09254540e+03 6 -1.01204449e+03 -2.29341307e+02 -5.97116072e+02 | -1.01204449e+03 -2.29341307e+02 -5.97116072e+02 7 9.90325826e+02 1.51322828e+02 6.18533138e+02 | 9.90325826e+02 1.51322828e+02 6.18533138e+02 8 -3.68688990e+01 -3.67011202e+01 -4.09027988e+01 | -3.68688990e+01 -3.67011202e+01 -4.09027988e+01 9 3.84430006e+01 4.74436337e+01 4.88666493e+01 | 3.84430006e+01 4.74436337e+01 4.88666493e+01 10 -2.26686897e+01 -1.02047271e+01 -1.06899920e+01 | -2.26686897e+01 -1.02047271e+01 -1.06899920e+01 11 1.14853828e+01 6.03787950e+00 2.22254211e+01 | 1.14853828e+01 6.03787950e+00 2.22254211e+01 12 -4.04876179e+00 7.33038616e+00 4.38692729e+00 | -4.04876179e+00 7.33038616e+00 4.38692729e+00 13 1.03378893e+01 -1.65042640e+01 -9.01686299e+00 | 1.03378893e+01 -1.65042640e+01 -9.01686299e+00 14 1.44771882e+03 1.55897594e+03 -6.10464214e+02 | 1.44771882e+03 1.55897594e+03 -6.10464214e+02 15 -4.41757010e+02 1.67689001e+03 -8.98553664e+02 | -4.41757010e+02 1.67689001e+03 -8.98553664e+02 16 -7.55221998e+02 -7.35724973e+02 -6.37994355e+02 | -7.55221998e+02 -7.35724973e+02 -6.37994355e+02 17 7.58148472e+02 7.37611287e+02 6.43810324e+02 | 7.58148472e+02 7.37611287e+02 6.43810324e+02 18 -6.90119608e-01 -4.38914123e+00 3.39253864e+00 | -6.90119608e-01 -4.38914123e+00 3.39253864e+00 19 2.29871021e+00 -4.78239326e+00 5.15683746e+00 | 2.29871021e+00 -4.78239326e+00 5.15683746e+00 20 3.29070835e+01 7.87241199e+01 -2.03587990e+01 | 3.29070835e+01 7.87241199e+01 -2.03587990e+01 21 -2.40063701e+01 2.88525028e+01 -3.37976031e+01 | -2.40063701e+01 2.88525028e+01 -3.37976031e+01 22 -3.10263604e+01 -4.70060051e+01 -3.61282315e+01 | -3.10263604e+01 -4.70060051e+01 -3.61282315e+01 23 3.80759609e+01 3.89971490e+01 3.40502432e+01 | 3.80759609e+01 3.89971490e+01 3.40502432e+01 24 -5.92785903e+01 -2.32279040e+01 -1.68740429e+01 | -5.92785903e+01 -2.32279040e+01 -1.68740429e+01 25 -2.25620235e+02 2.14381341e+02 -2.75841124e+02 | -2.25620235e+02 2.14381341e+02 -2.75841124e+02 26 -1.43817439e+00 1.59717356e+00 5.47957987e+00 | -1.43817439e+00 1.59717356e+00 5.47957987e+00 27 -2.42557596e+00 -4.36829781e+00 -2.03695590e+00 | -2.42557596e+00 -4.36829781e+00 -2.03695590e+00 28 2.80734190e+02 -1.91740698e+02 3.04365353e+02 | 2.80734190e+02 -1.91740698e+02 3.04365353e+02 29 -4.39993440e+00 1.24193742e-01 1.33234916e-01 | -4.39993440e+00 1.24193742e-01 1.33234916e-01 30 5.71375882e+00 2.92395377e+00 -1.04207246e+01 | 5.71375882e+00 2.92395377e+00 -1.04207246e+01 31 -1.33326523e+00 -6.26256983e+00 5.93485375e+00 | -1.33326523e+00 -6.26256983e+00 5.93485375e+00 32 -2.50328348e+02 -1.33777102e+02 -2.02509052e+02 | -2.50328348e+02 -1.33777102e+02 -2.02509052e+02 33 2.59125558e+02 1.40303557e+02 2.05734461e+02 | 2.59125558e+02 1.40303557e+02 2.05734461e+02 34 -1.55958027e+00 -1.61236934e+01 -8.92903993e+00 | -1.55958027e+00 -1.61236934e+01 -8.92903993e+00 35 -1.31713829e+01 -5.32071902e+02 -5.85686832e+02 | -1.31713829e+01 -5.32071902e+02 -5.85686832e+02 36 1.86247458e+00 6.20878401e+00 -4.29851692e+00 | 1.86247458e+00 6.20878401e+00 -4.29851692e+00 37 -1.96496685e+00 1.57245549e+00 -6.43107595e+00 | -1.96496685e+00 1.57245549e+00 -6.43107595e+00 38 3.95383721e+00 2.52024807e+00 -6.02195182e+00 | 3.95383721e+00 2.52024807e+00 -6.02195182e+00 39 6.45033242e+00 1.36800988e+00 -8.67604012e+00 | 6.45033242e+00 1.36800988e+00 -8.67604012e+00 40 -1.46682804e+03 -9.37635487e+02 -5.24177756e+02 | -1.46682804e+03 -9.37635487e+02 -5.24177756e+02 41 1.46428716e+03 9.52378721e+02 5.15713483e+02 | 1.46428716e+03 9.52378721e+02 5.15713483e+02 42 4.17025602e+02 -1.66108423e+03 8.97721286e+02 | 4.17025602e+02 -1.66108423e+03 8.97721286e+02 43 -1.51009257e+00 -8.40196475e+00 -1.37884203e+01 | -1.51009257e+00 -8.40196475e+00 -1.37884203e+01 44 -3.62207312e+00 1.57754476e+00 -4.71326463e+00 | -3.62207312e+00 1.57754476e+00 -4.71326463e+00 45 2.13099237e-01 1.62825827e+00 1.52978168e+00 | 2.13099237e-01 1.62825827e+00 1.52978168e+00 46 5.62475758e+00 2.21597610e+00 5.19093943e+00 | 5.62475758e+00 2.21597610e+00 5.19093943e+00 47 -1.66122822e+00 6.83186953e-01 -8.88287413e+00 | -1.66122822e+00 6.83186953e-01 -8.88287413e+00 48 5.65724940e+00 -8.33907445e-02 2.75711786e+00 | 5.65724940e+00 -8.33907445e-02 2.75711786e+00 49 4.50117310e+00 -6.70261502e+00 -4.24861693e+00 | 4.50117310e+00 -6.70261502e+00 -4.24861693e+00 50 2.44323608e+00 8.48658479e-01 4.54029054e+00 | 2.44323608e+00 8.48658479e-01 4.54029054e+00 51 -5.06669695e+02 1.30173312e+03 -1.17887013e+03 | -5.06669695e+02 1.30173312e+03 -1.17887013e+03 52 -2.68032333e+02 -8.12208297e+01 2.60375793e+02 | -2.68032333e+02 -8.12208297e+01 2.60375793e+02 53 2.83129883e+02 6.27638252e+02 3.18945123e+02 | 2.83129883e+02 6.27638252e+02 3.18945123e+02 54 5.32501005e-01 2.42874919e+00 3.46386217e+00 | 5.32501005e-01 2.42874919e+00 3.46386217e+00 55 -6.37817245e-01 -2.50055400e+00 -2.51542997e+00 | -6.37817245e-01 -2.50055400e+00 -2.51542997e+00 56 1.76589189e+01 -4.19280080e+01 4.32204473e+01 | 1.76589189e+01 -4.19280080e+01 4.32204473e+01 57 -3.28491404e+00 5.15760823e-01 4.30123875e-01 | -3.28491404e+00 5.15760823e-01 4.30123875e-01 58 -8.28194634e+00 -5.46858856e-01 2.00382743e+00 | -8.28194634e+00 -5.46858856e-01 2.00382743e+00 59 -4.14622122e+00 -3.47246979e+00 -1.02492050e+00 | -4.14622122e+00 -3.47246979e+00 -1.02492050e+00 60 -6.70884408e+00 1.18368411e+01 9.19959915e+00 | -6.70884408e+00 1.18368411e+01 9.19959915e+00 61 -4.53088845e+00 -3.96847700e+00 -1.62925417e+00 | -4.53088845e+00 -3.96847700e+00 -1.62925417e+00 62 5.14699889e+02 -1.31316441e+03 1.17157939e+03 | 5.14699889e+02 -1.31316441e+03 1.17157939e+03 63 -3.38586313e+00 -4.41190033e+00 -6.42963583e+00 | -3.38586313e+00 -4.41190033e+00 -6.42963583e+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 = [28, 34, 22, 6, 9, 49, 3, 62, 35, 4, 42, 63, 38, 47, 39, 19, 58, 18, 17, 15, 36, 25, 2, 54, 40, 21, 53, 60, 0, 55, 32, 45, 30, 46, 1, 8, 20, 59, 12, 14, 24, 43, 10, 41, 48, 31, 33, 13, 44, 5, 56, 61, 57, 26, 23, 29, 50, 52, 16, 37, 27, 51, 7, 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)) = 1467624.61958 V(r_1,...,r_N) = 1467624.61958 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 -1.18471232e+01 -1.68856263e+01 -1.57432363e+01 | -1.18471232e+01 -1.68856263e+01 -1.57432363e+01 1 1.65609587e+04 -9.04582522e+03 -5.73156178e+03 | 1.65609587e+04 -9.04582522e+03 -5.73156178e+03 2 -1.15831821e+03 -1.11882442e+04 -5.90124846e+03 | -1.15831821e+03 -1.11882442e+04 -5.90124846e+03 3 -7.47852162e+04 1.10373807e+04 -2.66368154e+03 | -7.47852162e+04 1.10373807e+04 -2.66368154e+03 4 -2.89155677e+04 -3.88682719e+04 -1.08645574e+04 | -2.89155677e+04 -3.88682719e+04 -1.08645574e+04 5 1.86639658e+04 1.60263182e+04 3.04604556e+04 | 1.86639658e+04 1.60263182e+04 3.04604556e+04 6 -1.75701592e+05 -1.19584351e+05 -1.73537537e+05 | -1.75701592e+05 -1.19584351e+05 -1.73537537e+05 7 1.55722948e+05 1.27906941e+05 1.76830185e+05 | 1.55722948e+05 1.27906941e+05 1.76830185e+05 8 -1.41653739e+02 -8.04142802e+01 -2.50978991e+02 | -1.41653739e+02 -8.04142802e+01 -2.50978991e+02 9 -1.49302939e+06 2.79315263e+05 3.30622976e+05 | -1.49302939e+06 2.79315263e+05 3.30622976e+05 10 5.00089827e+01 6.05189344e+02 -7.10042218e+02 | 5.00089827e+01 6.05189344e+02 -7.10042218e+02 11 2.11812419e+04 -2.03148310e+04 -4.29140841e+03 | 2.11812419e+04 -2.03148310e+04 -4.29140841e+03 12 1.45723113e+06 -2.83423004e+05 -3.63116924e+05 | 1.45723113e+06 -2.83423004e+05 -3.63116924e+05 13 3.62460719e+04 3.33273469e+03 3.33885452e+04 | 3.62460719e+04 3.33273469e+03 3.33885452e+04 14 1.03249380e+04 2.24917366e+04 -1.91391897e+04 | 1.03249380e+04 2.24917366e+04 -1.91391897e+04 15 -2.76999265e+06 7.78548334e+05 -1.42667191e+06 | -2.76999265e+06 7.78548334e+05 -1.42667191e+06 16 -4.05895654e+04 -3.44263896e+04 -4.36381944e+04 | -4.05895654e+04 -3.44263896e+04 -4.36381944e+04 17 1.57720510e+04 7.75814150e+04 2.32074366e+04 | 1.57720510e+04 7.75814150e+04 2.32074366e+04 18 -4.20827075e+02 -3.50036569e+02 -8.57942818e+02 | -4.20827075e+02 -3.50036569e+02 -8.57942818e+02 19 -3.07027170e+02 2.76253613e+03 -5.05147628e+02 | -3.07027170e+02 2.76253613e+03 -5.05147628e+02 20 2.16759218e+04 -4.10146029e+04 2.65374794e+04 | 2.16759218e+04 -4.10146029e+04 2.65374794e+04 21 -6.36045439e+05 -6.52168796e+05 9.06615268e+05 | -6.36045439e+05 -6.52168796e+05 9.06615268e+05 22 -1.57162536e+03 2.32161008e+02 8.01630435e+02 | -1.57162536e+03 2.32161008e+02 8.01630435e+02 23 1.46674733e+02 3.85233464e+02 9.08492324e+01 | 1.46674733e+02 3.85233464e+02 9.08492324e+01 24 8.12491044e+04 -1.22403641e+03 1.75355557e+02 | 8.12491044e+04 -1.22403641e+03 1.75355557e+02 25 -3.41433185e+03 -7.98355319e+02 -2.71937258e+02 | -3.41433185e+03 -7.98355319e+02 -2.71937258e+02 26 -9.55117690e+03 2.16020532e+03 -1.43139134e+04 | -9.55117690e+03 2.16020532e+03 -1.43139134e+04 27 1.22212403e+04 2.42912929e+02 1.29112364e+04 | 1.22212403e+04 2.42912929e+02 1.29112364e+04 28 -4.06166456e+04 9.20660975e+03 -1.96424316e+04 | -4.06166456e+04 9.20660975e+03 -1.96424316e+04 29 2.05529240e+04 9.50971403e+03 2.52764667e+04 | 2.05529240e+04 9.50971403e+03 2.52764667e+04 30 6.47141987e+05 6.40411251e+05 -9.18041227e+05 | 6.47141987e+05 6.40411251e+05 -9.18041227e+05 31 -2.16411961e+04 1.80265345e+04 -2.48833477e+04 | -2.16411961e+04 1.80265345e+04 -2.48833477e+04 32 -1.56192791e+04 -2.04908832e+04 -1.88160060e+04 | -1.56192791e+04 -2.04908832e+04 -1.88160060e+04 33 2.86199577e+04 7.51332134e+02 -7.18315681e+03 | 2.86199577e+04 7.51332134e+02 -7.18315681e+03 34 3.17337054e+03 -3.12290506e+02 1.81805125e+03 | 3.17337054e+03 -3.12290506e+02 1.81805125e+03 35 -6.48938575e+03 -4.71321615e+03 5.52929822e+03 | -6.48938575e+03 -4.71321615e+03 5.52929822e+03 36 -1.20987036e+03 -1.34283886e+03 -1.91216745e+03 | -1.20987036e+03 -1.34283886e+03 -1.91216745e+03 37 1.07350979e+03 1.17209657e+03 2.18090230e+03 | 1.07350979e+03 1.17209657e+03 2.18090230e+03 38 -1.80206722e+04 1.77716789e+04 2.14585965e+04 | -1.80206722e+04 1.77716789e+04 2.14585965e+04 39 4.02661106e+03 1.21106622e+03 5.06396264e+03 | 4.02661106e+03 1.21106622e+03 5.06396264e+03 40 -4.37761966e+03 -8.37073598e+03 -9.97129635e+03 | -4.37761966e+03 -8.37073598e+03 -9.97129635e+03 41 1.20978298e+06 -4.75974080e+05 -4.96344734e+05 | 1.20978298e+06 -4.75974080e+05 -4.96344734e+05 42 2.76985093e+06 -7.78795763e+05 1.42585798e+06 | 2.76985093e+06 -7.78795763e+05 1.42585798e+06 43 3.62450377e+02 -1.73910665e+02 5.48433596e+02 | 3.62450377e+02 -1.73910665e+02 5.48433596e+02 44 -1.25042266e+03 -3.98027617e+03 -3.63879756e+03 | -1.25042266e+03 -3.98027617e+03 -3.63879756e+03 45 1.91217629e+03 3.25816378e+03 3.95087848e+03 | 1.91217629e+03 3.25816378e+03 3.95087848e+03 46 -1.20593437e+06 4.85006243e+05 5.05803389e+05 | -1.20593437e+06 4.85006243e+05 5.05803389e+05 47 4.51885765e+00 5.71580107e+01 1.18923940e+02 | 4.51885765e+00 5.71580107e+01 1.18923940e+02 48 -3.93523144e+03 -3.58895670e+03 -7.96545379e+03 | -3.93523144e+03 -3.58895670e+03 -7.96545379e+03 49 4.30912989e+03 2.15232600e+03 5.74425577e+03 | 4.30912989e+03 2.15232600e+03 5.74425577e+03 50 -1.16206688e+04 1.03930428e+04 1.19247484e+04 | -1.16206688e+04 1.03930428e+04 1.19247484e+04 51 -2.71716701e+03 3.46397680e+03 -2.39581132e+03 | -2.71716701e+03 3.46397680e+03 -2.39581132e+03 52 -3.54293632e+03 -3.62761671e+03 2.05652841e+01 | -3.54293632e+03 -3.62761671e+03 2.05652841e+01 53 -1.05308096e+06 -5.65314164e+05 6.36680451e+05 | -1.05308096e+06 -5.65314164e+05 6.36680451e+05 54 -2.18527849e+03 2.43955602e+03 1.81286022e+03 | -2.18527849e+03 2.43955602e+03 1.81286022e+03 55 -4.38966333e+02 8.55778958e+01 4.16402790e+02 | -4.38966333e+02 8.55778958e+01 4.16402790e+02 56 7.50891432e+03 3.65843422e+02 -7.63104435e+03 | 7.50891432e+03 3.65843422e+02 -7.63104435e+03 57 2.82801214e+03 1.07533433e+03 -1.62685277e+03 | 2.82801214e+03 1.07533433e+03 -1.62685277e+03 58 2.09815873e+04 -1.79701697e+04 2.23005158e+04 | 2.09815873e+04 -1.79701697e+04 2.23005158e+04 59 1.09856290e+03 2.12956096e+02 2.21464169e+03 | 1.09856290e+03 2.12956096e+02 2.21464169e+03 60 -2.68986224e+06 -1.44863164e+06 -2.31075508e+06 | -2.68986224e+06 -1.44863164e+06 -2.31075508e+06 61 2.68983565e+06 1.44895165e+06 2.31092433e+06 | 2.68983565e+06 1.44895165e+06 2.31092433e+06 62 1.03843633e+06 5.55239158e+05 -6.39428775e+05 | 1.03843633e+06 5.55239158e+05 -6.39428775e+05 63 1.96332696e+04 1.24009602e+04 1.14310302e+04 | 1.96332696e+04 1.24009602e+04 1.14310302e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [48, 16, 52, 11, 41, 57, 59, 61, 49, 45, 62, 3, 58, 35, 53, 21, 1, 39, 55, 42, 63, 15, 28, 24, 23, 54, 46, 43, 22, 38, 50, 47, 60, 44, 56, 13, 51, 40, 29, 17, 37, 4, 19, 27, 33, 9, 26, 31, 0, 8, 30, 36, 2, 14, 25, 18, 34, 5, 12, 6, 32, 7, 10, 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)) = 905.717819727 V(r_1,...,r_N) = 905.717819727 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 -8.20635539e-03 -6.01577750e-02 -4.81453102e-02 | -8.20635539e-03 -6.01577750e-02 -4.81453102e-02 1 2.87317165e+00 -7.55724946e+00 -6.62713774e+00 | 2.87317165e+00 -7.55724946e+00 -6.62713774e+00 2 -2.38035672e+02 -3.79858562e+03 -2.04448565e+03 | -2.38035672e+02 -3.79858562e+03 -2.04448565e+03 3 2.37504759e+02 3.79831908e+03 2.04479225e+03 | 2.37504759e+02 3.79831908e+03 2.04479225e+03 4 4.72029703e-01 2.08369713e-01 -8.24105055e-01 | 4.72029703e-01 2.08369713e-01 -8.24105055e-01 5 3.05275188e+01 -1.53550071e+01 -1.83151872e+01 | 3.05275188e+01 -1.53550071e+01 -1.83151872e+01 6 -5.08843736e+00 6.80897747e+00 4.39493882e+00 | -5.08843736e+00 6.80897747e+00 4.39493882e+00 7 1.85201342e+00 -1.53418346e+01 4.14010324e+00 | 1.85201342e+00 -1.53418346e+01 4.14010324e+00 8 -9.63936387e-01 -1.02061931e+00 -7.30778806e-01 | -9.63936387e-01 -1.02061931e+00 -7.30778806e-01 9 -3.89425789e+00 -4.00310096e+00 2.17972477e+00 | -3.89425789e+00 -4.00310096e+00 2.17972477e+00 10 3.20248308e+00 2.55790411e+00 -3.84965708e+00 | 3.20248308e+00 2.55790411e+00 -3.84965708e+00 11 2.38927324e+00 2.41682370e+00 4.34638932e-01 | 2.38927324e+00 2.41682370e+00 4.34638932e-01 12 6.32847320e-02 -2.53320636e-01 -8.67412899e-02 | 6.32847320e-02 -2.53320636e-01 -8.67412899e-02 13 1.93547394e+01 -2.48891029e+01 -2.94670225e+01 | 1.93547394e+01 -2.48891029e+01 -2.94670225e+01 14 -1.99268335e+00 -1.62220848e+00 -5.19714641e-01 | -1.99268335e+00 -1.62220848e+00 -5.19714641e-01 15 -6.94023117e-01 3.11822094e+00 1.29805774e+00 | -6.94023117e-01 3.11822094e+00 1.29805774e+00 16 -1.24178094e+02 -1.21071078e+02 -2.08820018e+01 | -1.24178094e+02 -1.21071078e+02 -2.08820018e+01 17 1.24292742e+02 1.21047234e+02 2.10192797e+01 | 1.24292742e+02 1.21047234e+02 2.10192797e+01 18 -3.08190077e+01 -4.74739292e+01 -7.44618256e+01 | -3.08190077e+01 -4.74739292e+01 -7.44618256e+01 19 3.08034975e+01 4.73665747e+01 7.45597600e+01 | 3.08034975e+01 4.73665747e+01 7.45597600e+01 20 4.34562026e+00 1.44969422e+01 -5.80788853e+00 | 4.34562026e+00 1.44969422e+01 -5.80788853e+00 21 7.19442361e+00 -1.13757075e+01 -1.91340189e+01 | 7.19442361e+00 -1.13757075e+01 -1.91340189e+01 22 -2.05327314e+03 -1.09637920e+03 -1.22782285e+03 | -2.05327314e+03 -1.09637920e+03 -1.22782285e+03 23 2.05339293e+03 1.09623806e+03 1.22781150e+03 | 2.05339293e+03 1.09623806e+03 1.22781150e+03 24 5.24021104e-01 2.87240504e-01 -1.45598081e-01 | 5.24021104e-01 2.87240504e-01 -1.45598081e-01 25 -5.38762357e+01 -9.82702888e+01 1.21416327e+02 | -5.38762357e+01 -9.82702888e+01 1.21416327e+02 26 4.97145706e+01 1.01557328e+02 -1.28152185e+02 | 4.97145706e+01 1.01557328e+02 -1.28152185e+02 27 1.97466458e+00 2.87349818e+00 1.54372315e+00 | 1.97466458e+00 2.87349818e+00 1.54372315e+00 28 1.94186452e+00 -6.19716375e+00 5.49205094e+00 | 1.94186452e+00 -6.19716375e+00 5.49205094e+00 29 -9.05555833e-02 3.20335256e-03 3.80514665e-04 | -9.05555833e-02 3.20335256e-03 3.80514665e-04 30 4.99126927e-01 3.31375778e-01 -3.53646155e-01 | 4.99126927e-01 3.31375778e-01 -3.53646155e-01 31 -4.10053771e+00 4.93521947e+00 -1.00274256e+01 | -4.10053771e+00 4.93521947e+00 -1.00274256e+01 32 3.01887547e+00 -1.13632083e+01 -1.53712924e+01 | 3.01887547e+00 -1.13632083e+01 -1.53712924e+01 33 5.57195257e+00 -7.29773449e+01 -2.46029707e+01 | 5.57195257e+00 -7.29773449e+01 -2.46029707e+01 34 -2.95202767e+01 1.75404263e+01 1.68632571e+01 | -2.95202767e+01 1.75404263e+01 1.68632571e+01 35 1.32175565e+02 2.73603857e+01 -5.12436052e+01 | 1.32175565e+02 2.73603857e+01 -5.12436052e+01 36 1.53883196e+00 -8.86637523e-02 1.44547041e-01 | 1.53883196e+00 -8.86637523e-02 1.44547041e-01 37 5.04164991e-01 -1.43384300e-01 1.13557291e+00 | 5.04164991e-01 -1.43384300e-01 1.13557291e+00 38 -1.14129908e+01 8.42122069e+01 3.99351977e+01 | -1.14129908e+01 8.42122069e+01 3.99351977e+01 39 -2.06630522e+00 -1.23582557e+00 2.58204486e+00 | -2.06630522e+00 -1.23582557e+00 2.58204486e+00 40 4.35594274e-01 -2.28915197e+00 1.80246219e+00 | 4.35594274e-01 -2.28915197e+00 1.80246219e+00 41 -3.94974574e-01 -1.56494345e+00 -1.93616991e+00 | -3.94974574e-01 -1.56494345e+00 -1.93616991e+00 42 -1.62555714e+01 2.42109216e+01 3.00106518e+01 | -1.62555714e+01 2.42109216e+01 3.00106518e+01 43 -8.89229007e-02 6.96809901e-02 5.66456315e-02 | -8.89229007e-02 6.96809901e-02 5.66456315e-02 44 -2.99964635e-02 9.60747781e-02 -3.51752923e-02 | -2.99964635e-02 9.60747781e-02 -3.51752923e-02 45 -5.69398576e-02 6.38436593e-03 -4.60676737e-02 | -5.69398576e-02 6.38436593e-03 -4.60676737e-02 46 -7.78040463e-01 1.06700463e+00 2.49606183e+00 | -7.78040463e-01 1.06700463e+00 2.49606183e+00 47 -9.51114825e-01 -1.78103734e+00 1.00140674e+00 | -9.51114825e-01 -1.78103734e+00 1.00140674e+00 48 -4.70017724e+00 2.28017185e+00 3.11474679e+00 | -4.70017724e+00 2.28017185e+00 3.11474679e+00 49 1.38357966e-01 1.40001018e-01 8.92023825e-02 | 1.38357966e-01 1.40001018e-01 8.92023825e-02 50 -7.70511153e+00 1.09035801e+01 1.95003615e+01 | -7.70511153e+00 1.09035801e+01 1.95003615e+01 51 -2.68473204e+00 4.39599716e+00 -3.40849645e+00 | -2.68473204e+00 4.39599716e+00 -3.40849645e+00 52 -1.52252549e+02 -2.00064298e+01 8.25810775e+01 | -1.52252549e+02 -2.00064298e+01 8.25810775e+01 53 -7.01011197e-02 -2.38001253e-01 2.44156635e-02 | -7.01011197e-02 -2.38001253e-01 2.44156635e-02 54 -7.56991402e+02 -5.47043498e+02 -4.97205804e+02 | -7.56991402e+02 -5.47043498e+02 -4.97205804e+02 55 7.57034305e+02 5.46989175e+02 4.97135292e+02 | 7.57034305e+02 5.46989175e+02 4.97135292e+02 56 2.19226338e+01 -5.95933373e+00 -3.40154683e+01 | 2.19226338e+01 -5.95933373e+00 -3.40154683e+01 57 -3.53416149e+01 3.02783563e+01 -2.50498869e+01 | -3.53416149e+01 3.02783563e+01 -2.50498869e+01 58 7.08822724e+00 1.20175775e+00 3.80834052e+00 | 7.08822724e+00 1.20175775e+00 3.80834052e+00 59 2.60930695e-01 2.20973726e-01 3.43551573e-01 | 2.60930695e-01 2.20973726e-01 3.43551573e-01 60 -8.17962280e+01 -4.14724198e+01 -9.85902602e+01 | -8.17962280e+01 -4.14724198e+01 -9.85902602e+01 61 1.15178974e+02 6.21925208e+00 1.28161688e+02 | 1.15178974e+02 6.21925208e+00 1.28161688e+02 62 1.32468704e+00 -5.27356556e+00 2.37003966e+00 | 1.32468704e+00 -5.27356556e+00 2.37003966e+00 63 9.96006597e-01 1.13399835e+00 1.00747540e+00 | 9.96006597e-01 1.13399835e+00 1.00747540e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [11, 24, 8, 55, 49, 18, 62, 43, 2, 22, 36, 0, 15, 25, 51, 12, 50, 42, 5, 32, 38, 53, 9, 37, 1, 13, 46, 60, 44, 59, 56, 54, 19, 52, 40, 61, 10, 23, 20, 45, 34, 58, 17, 7, 28, 39, 26, 48, 47, 4, 16, 14, 33, 21, 31, 3, 30, 63, 41, 29, 27, 35, 6, 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)) = 149338.094724 V(r_1,...,r_N) = 149338.094724 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 -3.92160562e+03 -1.48766795e+03 5.27108952e+02 | -3.92160562e+03 -1.48766795e+03 5.27108952e+02 1 3.86286226e+03 1.41754795e+03 -4.83223553e+02 | 3.86286226e+03 1.41754795e+03 -4.83223553e+02 2 5.98408275e+01 7.06013166e+01 -4.02095511e+01 | 5.98408275e+01 7.06013166e+01 -4.02095511e+01 3 -3.57251822e+02 -2.13329663e+02 1.34626840e+02 | -3.57251822e+02 -2.13329663e+02 1.34626840e+02 4 -8.63362485e+00 -3.07919973e+00 5.71781861e-01 | -8.63362485e+00 -3.07919973e+00 5.71781861e-01 5 -9.09405641e+03 -7.19018254e+03 2.10576917e+03 | -9.09405641e+03 -7.19018254e+03 2.10576917e+03 6 -1.60432013e+03 2.81367151e+02 -2.26484547e+03 | -1.60432013e+03 2.81367151e+02 -2.26484547e+03 7 1.59276962e+03 -2.82230045e+02 2.25214671e+03 | 1.59276962e+03 -2.82230045e+02 2.25214671e+03 8 -9.83435842e+00 -8.73336363e+00 -7.65717184e+00 | -9.83435842e+00 -8.73336363e+00 -7.65717184e+00 9 -5.04858290e+01 -1.29400769e+01 -2.80644387e+02 | -5.04858290e+01 -1.29400769e+01 -2.80644387e+02 10 -2.53608648e+01 -1.48124346e+01 -3.43223927e+01 | -2.53608648e+01 -1.48124346e+01 -3.43223927e+01 11 1.95826644e+01 1.56703022e+01 3.91020775e+01 | 1.95826644e+01 1.56703022e+01 3.91020775e+01 12 1.24551755e+02 -1.55467391e+02 1.82652065e+02 | 1.24551755e+02 -1.55467391e+02 1.82652065e+02 13 3.72452006e+01 9.77482261e+00 1.32449963e+01 | 3.72452006e+01 9.77482261e+00 1.32449963e+01 14 8.99561132e+03 7.37844663e+03 -2.01218138e+03 | 8.99561132e+03 7.37844663e+03 -2.01218138e+03 15 2.84313970e+03 -2.02203210e+04 2.72977810e+04 | 2.84313970e+03 -2.02203210e+04 2.72977810e+04 16 -3.17217408e+00 -2.61746683e+00 -9.49636643e-01 | -3.17217408e+00 -2.61746683e+00 -9.49636643e-01 17 -3.02907759e+02 -1.52934521e+02 1.45280747e+01 | -3.02907759e+02 -1.52934521e+02 1.45280747e+01 18 2.37357888e+02 -3.98836887e+00 -1.19304551e+02 | 2.37357888e+02 -3.98836887e+00 -1.19304551e+02 19 6.11629783e+01 2.18029255e+02 4.17729607e+01 | 6.11629783e+01 2.18029255e+02 4.17729607e+01 20 1.43593584e+01 -1.73249204e+02 -9.69184296e+01 | 1.43593584e+01 -1.73249204e+02 -9.69184296e+01 21 1.30963149e+01 8.64996571e+01 9.34437185e+01 | 1.30963149e+01 8.64996571e+01 9.34437185e+01 22 -4.31879383e+03 -4.07150547e+03 -4.56821223e+03 | -4.31879383e+03 -4.07150547e+03 -4.56821223e+03 23 4.31962975e+03 4.07119414e+03 4.57281940e+03 | 4.31962975e+03 4.07119414e+03 4.57281940e+03 24 3.61905884e+02 2.04152628e+02 -1.35269037e+02 | 3.61905884e+02 2.04152628e+02 -1.35269037e+02 25 -1.10135151e+03 -1.68038095e+04 3.63978395e+04 | -1.10135151e+03 -1.68038095e+04 3.63978395e+04 26 1.11872753e+03 1.67997010e+04 -3.64291256e+04 | 1.11872753e+03 1.67997010e+04 -3.64291256e+04 27 -2.17855804e+00 -1.51093461e+00 4.52122600e-01 | -2.17855804e+00 -1.51093461e+00 4.52122600e-01 28 -2.69862908e+03 2.01148917e+04 -2.73565203e+04 | -2.69862908e+03 2.01148917e+04 -2.73565203e+04 29 1.68882963e+01 -1.18506748e+01 -1.88477572e+01 | 1.68882963e+01 -1.18506748e+01 -1.88477572e+01 30 -9.40265926e+00 1.64223020e+02 -1.06862721e+02 | -9.40265926e+00 1.64223020e+02 -1.06862721e+02 31 1.21321467e+00 8.56430726e+00 8.58888339e+00 | 1.21321467e+00 8.56430726e+00 8.58888339e+00 32 -1.66075168e+01 -1.32898389e+01 -5.94724777e+00 | -1.66075168e+01 -1.32898389e+01 -5.94724777e+00 33 -2.63449939e+01 -4.13810357e+01 4.18542788e+01 | -2.63449939e+01 -4.13810357e+01 4.18542788e+01 34 -8.67574480e+05 -7.24935259e+05 -9.17897109e+05 | -8.67574480e+05 -7.24935259e+05 -9.17897109e+05 35 8.67639566e+05 7.24992969e+05 9.17872421e+05 | 8.67639566e+05 7.24992969e+05 9.17872421e+05 36 -4.18185502e+00 -3.74998446e+00 -5.94635925e+00 | -4.18185502e+00 -3.74998446e+00 -5.94635925e+00 37 -5.63398981e+04 -3.03741779e+04 8.43132873e+04 | -5.63398981e+04 -3.03741779e+04 8.43132873e+04 38 -2.44066516e+00 -1.70383181e+00 -2.12166695e+00 | -2.44066516e+00 -1.70383181e+00 -2.12166695e+00 39 4.37621784e+00 -3.61569630e+00 3.95399513e+00 | 4.37621784e+00 -3.61569630e+00 3.95399513e+00 40 7.88155041e-01 1.40646458e+00 2.35340389e+00 | 7.88155041e-01 1.40646458e+00 2.35340389e+00 41 -9.03064982e+03 -2.77407372e+04 2.16512946e+04 | -9.03064982e+03 -2.77407372e+04 2.16512946e+04 42 9.06979886e+03 2.77303029e+04 -2.16924241e+04 | 9.06979886e+03 2.77303029e+04 -2.16924241e+04 43 1.34748504e+01 -6.99981096e+00 -1.07558440e+01 | 1.34748504e+01 -6.99981096e+00 -1.07558440e+01 44 -6.48758953e+00 -1.34350263e+01 -1.20121900e+01 | -6.48758953e+00 -1.34350263e+01 -1.20121900e+01 45 2.78936548e+00 1.70231903e+01 9.49057931e+00 | 2.78936548e+00 1.70231903e+01 9.49057931e+00 46 5.62985303e+04 3.03830848e+04 -8.42708989e+04 | 5.62985303e+04 3.03830848e+04 -8.42708989e+04 47 -3.20213031e-01 -1.98198571e+00 9.49374305e+00 | -3.20213031e-01 -1.98198571e+00 9.49374305e+00 48 -4.12251699e+00 -1.33497665e+00 -4.53564678e+00 | -4.12251699e+00 -1.33497665e+00 -4.53564678e+00 49 -8.23355033e+02 3.54037705e+02 -9.59271065e+02 | -8.23355033e+02 3.54037705e+02 -9.59271065e+02 50 3.57898594e+02 6.82077540e+02 -2.25907441e+02 | 3.57898594e+02 6.82077540e+02 -2.25907441e+02 51 -1.22287556e+04 3.84738642e+03 -2.83592622e+03 | -1.22287556e+04 3.84738642e+03 -2.83592622e+03 52 3.54797038e+02 -1.01290565e+03 1.19593709e+03 | 3.54797038e+02 -1.01290565e+03 1.19593709e+03 53 6.63171409e+01 6.32294376e+00 4.95996993e+01 | 6.63171409e+01 6.32294376e+00 4.95996993e+01 54 -4.26714246e+02 -2.82946764e+02 -1.98087877e+02 | -4.26714246e+02 -2.82946764e+02 -1.98087877e+02 55 4.29202328e+02 2.80471617e+02 1.95210514e+02 | 4.29202328e+02 2.80471617e+02 1.95210514e+02 56 -1.34325765e+02 -7.57068901e+01 1.92159363e+02 | -1.34325765e+02 -7.57068901e+01 1.92159363e+02 57 -3.38469633e+04 -1.70044420e+04 2.43505180e+04 | -3.38469633e+04 -1.70044420e+04 2.43505180e+04 58 3.37841226e+04 1.69852691e+04 -2.43809427e+04 | 3.37841226e+04 1.69852691e+04 -2.43809427e+04 59 2.00029829e+01 5.35138491e+01 1.05509846e+01 | 2.00029829e+01 5.35138491e+01 1.05509846e+01 60 -3.74116671e+00 -1.96771650e+01 2.57267328e+01 | -3.74116671e+00 -1.96771650e+01 2.57267328e+01 61 7.54288317e+00 2.03056673e+00 7.33845122e+00 | 7.54288317e+00 2.03056673e+00 7.33845122e+00 62 1.22483681e+04 -3.83213295e+03 2.84471114e+03 | 1.22483681e+04 -3.83213295e+03 2.84471114e+03 63 -1.48312000e-01 -8.51740507e-01 -1.36848912e+00 | -1.48312000e-01 -8.51740507e-01 -1.36848912e+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 = [46, 6, 48, 35, 19, 53, 1, 58, 41, 36, 40, 51, 20, 39, 21, 49, 44, 57, 59, 4, 12, 14, 60, 43, 61, 63, 31, 54, 42, 38, 33, 26, 55, 30, 45, 3, 9, 47, 29, 13, 10, 8, 28, 23, 16, 34, 0, 37, 2, 15, 56, 11, 62, 5, 27, 32, 50, 17, 7, 18, 22, 24, 52, 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)) = 60051.9200266 V(r_1,...,r_N) = 60051.9200266 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 -1.53977736e+04 -2.95695143e+03 -1.26409059e+04 | -1.53977736e+04 -2.95695143e+03 -1.26409059e+04 1 2.00197674e+04 -5.57694218e+03 5.33872730e+03 | 2.00197674e+04 -5.57694218e+03 5.33872730e+03 2 -3.59122871e+01 -1.74155704e+01 -9.17942708e+00 | -3.59122871e+01 -1.74155704e+01 -9.17942708e+00 3 -1.39494139e+04 -2.29603686e+04 1.68250313e+04 | -1.39494139e+04 -2.29603686e+04 1.68250313e+04 4 1.32966245e+03 -8.36567767e+02 8.28782060e+02 | 1.32966245e+03 -8.36567767e+02 8.28782060e+02 5 2.48707827e+02 -3.25467518e+02 -1.71060192e+02 | 2.48707827e+02 -3.25467518e+02 -1.71060192e+02 6 -6.00119906e+03 9.35637426e+03 6.40325598e+03 | -6.00119906e+03 9.35637426e+03 6.40325598e+03 7 -5.83080864e+01 -1.70973190e+02 1.80868809e+02 | -5.83080864e+01 -1.70973190e+02 1.80868809e+02 8 -1.02655883e+00 -1.28221634e+00 -1.18265476e+00 | -1.02655883e+00 -1.28221634e+00 -1.18265476e+00 9 4.06300521e+03 -3.34215285e+03 -2.83265807e+03 | 4.06300521e+03 -3.34215285e+03 -2.83265807e+03 10 -9.29254563e+04 -1.09168387e+05 -4.90769062e+04 | -9.29254563e+04 -1.09168387e+05 -4.90769062e+04 11 9.29457046e+04 1.09165810e+05 4.90448637e+04 | 9.29457046e+04 1.09165810e+05 4.90448637e+04 12 4.40365068e+01 -7.04324419e+01 2.55710153e+00 | 4.40365068e+01 -7.04324419e+01 2.55710153e+00 13 -1.10421261e+00 7.51481028e+00 8.72855829e+00 | -1.10421261e+00 7.51481028e+00 8.72855829e+00 14 -4.26630754e+03 3.23818117e+03 2.75267972e+03 | -4.26630754e+03 3.23818117e+03 2.75267972e+03 15 -1.24756541e+02 8.26045288e+02 -2.29490777e+03 | -1.24756541e+02 8.26045288e+02 -2.29490777e+03 16 2.97743430e+00 1.07102222e+00 2.72850560e+00 | 2.97743430e+00 1.07102222e+00 2.72850560e+00 17 8.34552854e+04 -3.98664306e+04 -8.50037448e+04 | 8.34552854e+04 -3.98664306e+04 -8.50037448e+04 18 9.38307213e+01 4.10349927e+01 -1.68921523e+02 | 9.38307213e+01 4.10349927e+01 -1.68921523e+02 19 -1.19560309e+02 1.86990472e+02 -1.82283246e+02 | -1.19560309e+02 1.86990472e+02 -1.82283246e+02 20 2.90207449e+02 -4.85021478e+01 -3.00693064e+02 | 2.90207449e+02 -4.85021478e+01 -3.00693064e+02 21 -9.36964670e+03 -1.44308037e+04 4.13029879e+03 | -9.36964670e+03 -1.44308037e+04 4.13029879e+03 22 -8.35699237e+04 3.97792317e+04 8.51477629e+04 | -8.35699237e+04 3.97792317e+04 8.51477629e+04 23 2.23159555e+01 5.27966378e+01 2.41833351e+01 | 2.23159555e+01 5.27966378e+01 2.41833351e+01 24 1.20698119e+04 2.26128990e+04 -1.78293553e+04 | 1.20698119e+04 2.26128990e+04 -1.78293553e+04 25 9.59729370e+02 2.41753388e+02 3.45451238e+02 | 9.59729370e+02 2.41753388e+02 3.45451238e+02 26 -9.97067420e+02 -1.19254812e+03 -8.65229540e+02 | -9.97067420e+02 -1.19254812e+03 -8.65229540e+02 27 1.09118056e+03 1.40258347e+03 7.48496376e+02 | 1.09118056e+03 1.40258347e+03 7.48496376e+02 28 -9.58168739e+03 -1.48509211e+04 -1.90363904e+04 | -9.58168739e+03 -1.48509211e+04 -1.90363904e+04 29 1.03999750e+04 1.48221656e+04 1.97861255e+04 | 1.03999750e+04 1.48221656e+04 1.97861255e+04 30 9.47946199e+03 1.42335344e+04 -3.96097575e+03 | 9.47946199e+03 1.42335344e+04 -3.96097575e+03 31 -9.89949599e+01 1.27041137e+02 -9.20549326e+01 | -9.89949599e+01 1.27041137e+02 -9.20549326e+01 32 2.15240494e+00 2.93438834e+00 -1.63649134e+00 | 2.15240494e+00 2.93438834e+00 -1.63649134e+00 33 -5.51119527e+03 -6.14867073e+03 4.76016674e+03 | -5.51119527e+03 -6.14867073e+03 4.76016674e+03 34 5.25317587e+03 6.52788944e+03 -4.63334590e+03 | 5.25317587e+03 6.52788944e+03 -4.63334590e+03 35 -7.47545416e+02 1.00458786e+03 -1.45692301e+03 | -7.47545416e+02 1.00458786e+03 -1.45692301e+03 36 1.88563988e+01 -6.27691763e+01 7.53992083e+01 | 1.88563988e+01 -6.27691763e+01 7.53992083e+01 37 -4.69750887e-01 -9.58118225e+00 6.12150885e+00 | -4.69750887e-01 -9.58118225e+00 6.12150885e+00 38 -1.29039761e+04 -3.03841231e+04 -1.76393678e+04 | -1.29039761e+04 -3.03841231e+04 -1.76393678e+04 39 1.19544073e+04 3.01374997e+04 1.75995360e+04 | 1.19544073e+04 3.01374997e+04 1.75995360e+04 40 -3.45408551e+02 -3.69140511e+02 -1.77189829e+02 | -3.45408551e+02 -3.69140511e+02 -1.77189829e+02 41 -3.19319469e+02 -7.22605194e+02 1.21980836e+03 | -3.19319469e+02 -7.22605194e+02 1.21980836e+03 42 7.66653737e+02 5.30407331e+02 1.09765731e+03 | 7.66653737e+02 5.30407331e+02 1.09765731e+03 43 1.33998316e+02 -4.04237145e+00 -8.51500760e+01 | 1.33998316e+02 -4.04237145e+00 -8.51500760e+01 44 -5.18859765e+01 -6.91238223e+02 -1.18140733e+02 | -5.18859765e+01 -6.91238223e+02 -1.18140733e+02 45 2.87627920e+02 3.89946229e+02 3.41590293e+02 | 2.87627920e+02 3.89946229e+02 3.41590293e+02 46 7.43279224e+02 -9.86647739e+02 1.45187232e+03 | 7.43279224e+02 -9.86647739e+02 1.45187232e+03 47 -5.52451288e+01 -1.10192249e+02 4.41774255e+01 | -5.52451288e+01 -1.10192249e+02 4.41774255e+01 48 -5.89250192e+02 4.11264714e+00 -2.00838886e+02 | -5.89250192e+02 4.11264714e+00 -2.00838886e+02 49 6.70613085e+02 -2.17916213e+03 2.42405147e+03 | 6.70613085e+02 -2.17916213e+03 2.42405147e+03 50 1.73757089e+03 1.49936379e+03 -3.76184741e+03 | 1.73757089e+03 1.49936379e+03 -3.76184741e+03 51 -5.82475234e+01 4.06457571e+01 -4.27948399e+01 | -5.82475234e+01 4.06457571e+01 -4.27948399e+01 52 8.88955454e+02 2.25695963e+02 5.81882735e+01 | 8.88955454e+02 2.25695963e+02 5.81882735e+01 53 -1.01609781e+04 -9.91590872e+03 8.05883052e+02 | -1.01609781e+04 -9.91590872e+03 8.05883052e+02 54 -2.05958155e+03 8.40064935e+02 1.65609105e+03 | -2.05958155e+03 8.40064935e+02 1.65609105e+03 55 2.61709792e+01 1.97477671e+01 7.44762096e+00 | 2.61709792e+01 1.97477671e+01 7.44762096e+00 56 -3.90458748e+01 9.86711517e+01 3.39213051e+01 | -3.90458748e+01 9.86711517e+01 3.39213051e+01 57 1.02978576e+03 -1.19401214e+03 -2.82584507e+03 | 1.02978576e+03 -1.19401214e+03 -2.82584507e+03 58 -2.39016707e+03 -4.57985174e+03 -2.13897273e+03 | -2.39016707e+03 -4.57985174e+03 -2.13897273e+03 59 2.51724467e+03 4.47425940e+03 2.24351015e+03 | 2.51724467e+03 4.47425940e+03 2.24351015e+03 60 -3.03087902e+04 -1.78017362e+04 -1.23133288e+04 | -3.03087902e+04 -1.78017362e+04 -1.23133288e+04 61 3.02959608e+04 1.79866836e+04 1.23914286e+04 | 3.02959608e+04 1.79866836e+04 1.23914286e+04 62 8.57238232e+03 1.03754298e+04 1.70675060e+03 | 8.57238232e+03 1.03754298e+04 1.70675060e+03 63 6.24749671e+02 7.22861080e+02 3.67687876e+02 | 6.24749671e+02 7.22861080e+02 3.67687876e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [47, 25, 59, 62, 19, 13, 23, 28, 32, 21, 42, 15, 53, 5, 56, 11, 54, 63, 60, 4, 39, 9, 46, 6, 50, 1, 41, 45, 7, 30, 29, 44, 8, 49, 38, 40, 48, 58, 34, 20, 35, 26, 10, 55, 31, 27, 22, 0, 36, 33, 24, 57, 61, 12, 16, 43, 14, 51, 37, 2, 18, 52, 3, 17] 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)) = 152790899.902 V(r_1,...,r_N) = 152790899.902 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 -4.59225525e+05 -4.48228836e+05 -5.26928733e+05 | -4.59225525e+05 -4.48228836e+05 -5.26928733e+05 1 4.75837395e+05 4.05176823e+05 4.37668213e+05 | 4.75837395e+05 4.05176823e+05 4.37668213e+05 2 -3.68346258e+05 -9.84540447e+05 -9.37744304e+05 | -3.68346258e+05 -9.84540447e+05 -9.37744304e+05 3 3.83841544e+05 9.62541102e+05 9.08653477e+05 | 3.83841544e+05 9.62541102e+05 9.08653477e+05 4 -3.90866178e+03 -1.85545478e+04 -3.46119907e+03 | -3.90866178e+03 -1.85545478e+04 -3.46119907e+03 5 -3.85360511e+07 4.75973608e+07 -1.05030210e+07 | -3.85360511e+07 4.75973608e+07 -1.05030210e+07 6 -4.35818768e+04 3.50564785e+04 5.77906458e+04 | -4.35818768e+04 3.50564785e+04 5.77906458e+04 7 7.04403937e+04 -1.33913838e+05 -4.80598315e+04 | 7.04403937e+04 -1.33913838e+05 -4.80598315e+04 8 1.50383874e+02 -2.01715992e+02 -2.03344965e+02 | 1.50383874e+02 -2.01715992e+02 -2.03344965e+02 9 -3.17719181e+05 1.50328413e+06 -6.91558401e+05 | -3.17719181e+05 1.50328413e+06 -6.91558401e+05 10 -1.04280967e+04 -7.78850363e+03 -9.69327823e+03 | -1.04280967e+04 -7.78850363e+03 -9.69327823e+03 11 1.37447768e+04 -6.52895306e+03 -8.79312789e+03 | 1.37447768e+04 -6.52895306e+03 -8.79312789e+03 12 3.20837157e+05 -1.51490174e+06 6.86096150e+05 | 3.20837157e+05 -1.51490174e+06 6.86096150e+05 13 5.23044613e+08 -3.92626415e+08 -3.07798032e+08 | 5.23044613e+08 -3.92626415e+08 -3.07798032e+08 14 -4.85641745e+04 -1.04981789e+04 -4.48367235e+04 | -4.85641745e+04 -1.04981789e+04 -4.48367235e+04 15 -2.84676623e+04 7.16266609e+04 2.30705282e+04 | -2.84676623e+04 7.16266609e+04 2.30705282e+04 16 -5.19326511e+04 -4.41004286e+04 -1.31101594e+04 | -5.19326511e+04 -4.41004286e+04 -1.31101594e+04 17 -1.12475987e+08 -1.78149542e+08 1.35617047e+08 | -1.12475987e+08 -1.78149542e+08 1.35617047e+08 18 1.12877312e+08 1.77912400e+08 -1.36327616e+08 | 1.12877312e+08 1.77912400e+08 -1.36327616e+08 19 -8.38538056e+03 1.00273390e+04 -5.72257486e+03 | -8.38538056e+03 1.00273390e+04 -5.72257486e+03 20 3.43831079e+03 8.03414241e+03 2.96141477e+04 | 3.43831079e+03 8.03414241e+03 2.96141477e+04 21 -9.12993286e+03 3.14785835e+04 -4.08298432e+04 | -9.12993286e+03 3.14785835e+04 -4.08298432e+04 22 -4.16859301e+05 -1.86155917e+04 2.57773342e+05 | -4.16859301e+05 -1.86155917e+04 2.57773342e+05 23 -4.49923846e+04 3.88262906e+05 3.51768204e+05 | -4.49923846e+04 3.88262906e+05 3.51768204e+05 24 -3.55568793e+07 -1.93872804e+07 -2.80728131e+07 | -3.55568793e+07 -1.93872804e+07 -2.80728131e+07 25 3.53369754e+07 1.90671302e+07 2.82584606e+07 | 3.53369754e+07 1.90671302e+07 2.82584606e+07 26 2.19136930e+05 3.16328183e+05 -2.00773553e+05 | 2.19136930e+05 3.16328183e+05 -2.00773553e+05 27 6.40826159e+03 4.70071740e+03 1.19374681e+03 | 6.40826159e+03 4.70071740e+03 1.19374681e+03 28 -3.76678565e+08 1.50302586e+08 -4.75189497e+08 | -3.76678565e+08 1.50302586e+08 -4.75189497e+08 29 3.76750790e+08 -1.50400800e+08 4.75049180e+08 | 3.76750790e+08 -1.50400800e+08 4.75049180e+08 30 -3.90120882e+05 -3.82754521e+05 -2.13084829e+05 | -3.90120882e+05 -3.82754521e+05 -2.13084829e+05 31 3.96743420e+05 3.82795451e+05 2.24508893e+05 | 3.96743420e+05 3.82795451e+05 2.24508893e+05 32 -3.56042259e+03 -3.63686443e+03 -1.77822325e+03 | -3.56042259e+03 -3.63686443e+03 -1.77822325e+03 33 -1.65720503e+05 -3.26105577e+04 -7.10129846e+03 | -1.65720503e+05 -3.26105577e+04 -7.10129846e+03 34 -9.94479387e+05 -1.48170759e+06 -1.02856699e+06 | -9.94479387e+05 -1.48170759e+06 -1.02856699e+06 35 6.53531252e+05 1.08870356e+06 9.80918776e+05 | 6.53531252e+05 1.08870356e+06 9.80918776e+05 36 5.12451907e+04 -7.29306585e+04 5.72108830e+04 | 5.12451907e+04 -7.29306585e+04 5.72108830e+04 37 1.12155185e+05 -2.14457763e+05 -2.55889249e+04 | 1.12155185e+05 -2.14457763e+05 -2.55889249e+04 38 -5.77267668e+03 -1.95528232e+03 -1.83594128e+03 | -5.77267668e+03 -1.95528232e+03 -1.83594128e+03 39 -1.17892311e+05 2.10431031e+05 4.38120712e+04 | -1.17892311e+05 2.10431031e+05 4.38120712e+04 40 3.85541355e+07 -4.75958351e+07 1.05192819e+07 | 3.85541355e+07 -4.75958351e+07 1.05192819e+07 41 -1.19079708e+05 6.91227226e+05 -1.02809140e+05 | -1.19079708e+05 6.91227226e+05 -1.02809140e+05 42 -5.22965513e+08 3.92571890e+08 3.07826433e+08 | -5.22965513e+08 3.92571890e+08 3.07826433e+08 43 8.47958177e+04 -2.08296282e+04 -1.16564316e+05 | 8.47958177e+04 -2.08296282e+04 -1.16564316e+05 44 1.42851239e+05 -7.08428431e+05 9.48934106e+04 | 1.42851239e+05 -7.08428431e+05 9.48934106e+04 45 4.49566010e+03 1.52327364e+03 2.73046966e+03 | 4.49566010e+03 1.52327364e+03 2.73046966e+03 46 -1.45529645e+04 1.97552687e+03 1.25361752e+04 | -1.45529645e+04 1.97552687e+03 1.25361752e+04 47 -6.13235755e+04 -1.91896968e+04 6.22991924e+04 | -6.13235755e+04 -1.91896968e+04 6.22991924e+04 48 -1.00887734e+05 1.13590498e+05 3.52172994e+04 | -1.00887734e+05 1.13590498e+05 3.52172994e+04 49 2.15538781e+04 -2.36002908e+04 3.66702328e+04 | 2.15538781e+04 -2.36002908e+04 3.66702328e+04 50 1.10699793e+05 -4.09349545e+04 6.26656235e+04 | 1.10699793e+05 -4.09349545e+04 6.26656235e+04 51 -1.56219629e+04 2.57080467e+04 -1.93690356e+04 | -1.56219629e+04 2.57080467e+04 -1.93690356e+04 52 -1.11003256e+05 9.65026141e+04 7.40398072e+04 | -1.11003256e+05 9.65026141e+04 7.40398072e+04 53 4.30300569e+04 3.78920730e+04 8.36579816e+04 | 4.30300569e+04 3.78920730e+04 8.36579816e+04 54 -3.21340781e+04 3.27612035e+04 2.74964660e+04 | -3.21340781e+04 3.27612035e+04 2.74964660e+04 55 4.62482531e+03 1.77440514e+03 2.84673086e+03 | 4.62482531e+03 1.77440514e+03 2.84673086e+03 56 5.29860118e+05 3.25918552e+05 -1.34827714e+05 | 5.29860118e+05 3.25918552e+05 -1.34827714e+05 57 9.11525328e+06 -7.25937678e+06 -4.21788254e+06 | 9.11525328e+06 -7.25937678e+06 -4.21788254e+06 58 -7.35283494e+04 1.13641881e+05 1.54808529e+05 | -7.35283494e+04 1.13641881e+05 1.54808529e+05 59 2.41004476e+02 8.35521183e+02 5.08080478e+02 | 2.41004476e+02 8.35521183e+02 5.08080478e+02 60 -1.01803033e+04 2.61747407e+04 6.34970589e+04 | -1.01803033e+04 2.61747407e+04 6.34970589e+04 61 1.99799856e+02 2.19777707e+02 2.23515757e+02 | 1.99799856e+02 2.19777707e+02 2.23515757e+02 62 -9.09736106e+06 7.25698912e+06 4.22795774e+06 | -9.09736106e+06 7.25698912e+06 4.22795774e+06 63 8.81369229e+03 1.36114460e+04 1.95739981e+04 | 8.81369229e+03 1.36114460e+04 1.95739981e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [56, 57, 54, 22, 50, 41, 59, 34, 51, 27, 21, 14, 15, 32, 11, 12, 33, 45, 37, 28, 62, 10, 3, 42, 26, 40, 24, 9, 19, 48, 55, 38, 13, 16, 7, 61, 52, 18, 31, 53, 25, 5, 23, 47, 63, 17, 60, 43, 29, 58, 4, 8, 36, 39, 2, 30, 0, 1, 49, 6, 46, 35, 20, 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)) = 58710.7172779 V(r_1,...,r_N) = 58710.7172779 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 -2.96161322e+01 -3.24292544e+01 -2.25839563e+01 | -2.96161322e+01 -3.24292544e+01 -2.25839563e+01 1 -1.05565822e+01 3.27385119e+00 6.93864254e+01 | -1.05565822e+01 3.27385119e+00 6.93864254e+01 2 -1.77460354e+03 -1.99908273e+03 -4.03878276e+03 | -1.77460354e+03 -1.99908273e+03 -4.03878276e+03 3 1.79180227e+03 2.01066956e+03 4.01812984e+03 | 1.79180227e+03 2.01066956e+03 4.01812984e+03 4 -2.04707592e+04 -1.29276356e+04 -1.81058178e+04 | -2.04707592e+04 -1.29276356e+04 -1.81058178e+04 5 2.03155596e+04 1.28340186e+04 1.79992900e+04 | 2.03155596e+04 1.28340186e+04 1.79992900e+04 6 -5.16628145e+00 -6.00371680e+00 -5.76206579e+00 | -5.16628145e+00 -6.00371680e+00 -5.76206579e+00 7 -9.33787403e+01 2.14744036e+02 -5.98780318e+01 | -9.33787403e+01 2.14744036e+02 -5.98780318e+01 8 -1.40416387e+00 3.05737640e+00 1.63875238e+00 | -1.40416387e+00 3.05737640e+00 1.63875238e+00 9 -1.92789889e+03 -5.72905975e+03 4.02913498e+03 | -1.92789889e+03 -5.72905975e+03 4.02913498e+03 10 1.89290530e+03 5.71367408e+03 -4.04109773e+03 | 1.89290530e+03 5.71367408e+03 -4.04109773e+03 11 2.85525112e+01 2.02309635e+01 2.20382666e+01 | 2.85525112e+01 2.02309635e+01 2.20382666e+01 12 -9.43898253e+04 -1.30421802e+05 -8.88206367e+04 | -9.43898253e+04 -1.30421802e+05 -8.88206367e+04 13 9.43856194e+04 1.30426254e+05 8.88187185e+04 | 9.43856194e+04 1.30426254e+05 8.88187185e+04 14 5.75623303e+01 5.41085812e+01 -4.49778934e+01 | 5.75623303e+01 5.41085812e+01 -4.49778934e+01 15 2.77537478e+03 -4.38370339e+03 -5.79504881e+03 | 2.77537478e+03 -4.38370339e+03 -5.79504881e+03 16 -2.24845300e+01 -1.16932784e+01 -1.32121414e+01 | -2.24845300e+01 -1.16932784e+01 -1.32121414e+01 17 -4.06385417e+01 2.98668560e+01 -1.21484550e+02 | -4.06385417e+01 2.98668560e+01 -1.21484550e+02 18 -1.06815276e+01 -2.72184951e+01 -4.66024091e+01 | -1.06815276e+01 -2.72184951e+01 -4.66024091e+01 19 -3.43227221e+01 4.84835127e+01 3.21355135e+01 | -3.43227221e+01 4.84835127e+01 3.21355135e+01 20 -5.26799093e+01 -6.27584163e+01 7.10927047e+01 | -5.26799093e+01 -6.27584163e+01 7.10927047e+01 21 1.61126416e+01 6.33321606e+02 -6.02851909e+02 | 1.61126416e+01 6.33321606e+02 -6.02851909e+02 22 -2.47016544e+03 -2.82693061e+03 -1.51537286e+03 | -2.47016544e+03 -2.82693061e+03 -1.51537286e+03 23 2.46821552e+03 2.82544437e+03 1.50791089e+03 | 2.46821552e+03 2.82544437e+03 1.50791089e+03 24 1.73503677e+01 1.55856178e+01 -1.79842578e+01 | 1.73503677e+01 1.55856178e+01 -1.79842578e+01 25 -7.61665147e+04 3.28033445e+04 -6.60425502e+04 | -7.61665147e+04 3.28033445e+04 -6.60425502e+04 26 -4.07411540e+03 -6.45506184e+02 -8.03543367e+03 | -4.07411540e+03 -6.45506184e+02 -8.03543367e+03 27 4.06743808e+03 6.39463752e+02 8.04059518e+03 | 4.06743808e+03 6.39463752e+02 8.04059518e+03 28 7.60733840e+04 -3.29045905e+04 6.59340573e+04 | 7.60733840e+04 -3.29045905e+04 6.59340573e+04 29 1.42871394e+02 6.50049640e+01 5.07805038e+01 | 1.42871394e+02 6.50049640e+01 5.07805038e+01 30 5.85765063e+01 2.79603909e+01 -2.48246855e+01 | 5.85765063e+01 2.79603909e+01 -2.48246855e+01 31 -2.07279225e+02 4.30857130e+02 2.15912809e+01 | -2.07279225e+02 4.30857130e+02 2.15912809e+01 32 5.42340273e+00 3.81049277e+00 -2.10140147e-02 | 5.42340273e+00 3.81049277e+00 -2.10140147e-02 33 -7.96721531e+03 1.61346011e+04 -1.29386301e+04 | -7.96721531e+03 1.61346011e+04 -1.29386301e+04 34 9.16578163e+01 -1.04761303e+02 -2.59794334e+01 | 9.16578163e+01 -1.04761303e+02 -2.59794334e+01 35 2.30345454e+03 -1.47214523e+03 5.80474507e+02 | 2.30345454e+03 -1.47214523e+03 5.80474507e+02 36 8.62072883e+03 -1.66668352e+04 1.19843039e+04 | 8.62072883e+03 -1.66668352e+04 1.19843039e+04 37 2.35269920e+02 1.11698646e+02 2.66019898e+02 | 2.35269920e+02 1.11698646e+02 2.66019898e+02 38 -9.22399185e+02 3.76905827e+02 8.09734931e+02 | -9.22399185e+02 3.76905827e+02 8.09734931e+02 39 -8.86266557e+03 -3.19807019e+03 8.98108496e+03 | -8.86266557e+03 -3.19807019e+03 8.98108496e+03 40 1.44588847e+02 -3.82438968e+01 1.17265524e+02 | 1.44588847e+02 -3.82438968e+01 1.17265524e+02 41 3.69294877e+04 -3.12881579e+04 -3.55446026e+04 | 3.69294877e+04 -3.12881579e+04 -3.55446026e+04 42 -5.91853133e+01 -7.72200657e+01 -7.63968958e+01 | -5.91853133e+01 -7.72200657e+01 -7.63968958e+01 43 6.16245226e+01 8.11808875e+01 7.21462805e+01 | 6.16245226e+01 8.11808875e+01 7.21462805e+01 44 -1.73968166e+00 3.26790114e+00 -1.75106615e+00 | -1.73968166e+00 3.26790114e+00 -1.75106615e+00 45 -2.66025982e+00 2.04683562e+00 -3.20762090e+00 | -2.66025982e+00 2.04683562e+00 -3.20762090e+00 46 -3.82626058e+04 2.98578116e+04 3.34414321e+04 | -3.82626058e+04 2.98578116e+04 3.34414321e+04 47 1.33575733e+03 1.43174165e+03 2.10148291e+03 | 1.33575733e+03 1.43174165e+03 2.10148291e+03 48 -2.73716083e+01 7.99682640e+00 -8.10365567e+00 | -2.73716083e+01 7.99682640e+00 -8.10365567e+00 49 1.67805439e+03 -9.11902162e+02 -7.57187085e+02 | 1.67805439e+03 -9.11902162e+02 -7.57187085e+02 50 -5.43334730e+02 -1.75695404e+02 -1.74336924e+02 | -5.43334730e+02 -1.75695404e+02 -1.74336924e+02 51 5.79582874e+02 2.12136133e+02 1.51950998e+02 | 5.79582874e+02 2.12136133e+02 1.51950998e+02 52 6.29480157e+03 4.04830948e+03 -8.19375485e+03 | 6.29480157e+03 4.04830948e+03 -8.19375485e+03 53 1.05525667e+04 3.59746710e+02 7.75596102e+04 | 1.05525667e+04 3.59746710e+02 7.75596102e+04 54 -1.79273220e+03 9.84425032e+02 7.38470415e+02 | -1.79273220e+03 9.84425032e+02 7.38470415e+02 55 1.92764800e+00 -3.03927562e+00 -3.02464701e+00 | 1.92764800e+00 -3.03927562e+00 -3.02464701e+00 56 -2.34400670e+03 4.24109391e+03 5.15070338e+03 | -2.34400670e+03 4.24109391e+03 5.15070338e+03 57 -9.09674160e+02 7.31114309e+02 -1.18444733e+03 | -9.09674160e+02 7.31114309e+02 -1.18444733e+03 58 2.75765221e+02 -3.01509648e+02 -2.03549356e+02 | 2.75765221e+02 -3.01509648e+02 -2.03549356e+02 59 -4.93820443e+00 -4.76521537e+00 -9.93259001e-01 | -4.93820443e+00 -4.76521537e+00 -9.93259001e-01 60 8.30598784e+02 -7.93589416e+02 1.46878554e+03 | 8.30598784e+02 -7.93589416e+02 1.46878554e+03 61 3.49130995e+00 3.85493081e+00 -5.63199597e-01 | 3.49130995e+00 3.85493081e+00 -5.63199597e-01 62 -1.05517382e+04 -3.70529326e+02 -7.75639374e+04 | -1.05517382e+04 -3.70529326e+02 -7.75639374e+04 63 -1.74833175e+00 -6.22800199e+00 -4.57688917e+00 | -1.74833175e+00 -6.22800199e+00 -4.57688917e+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 = [58, 36, 35, 43, 37, 34, 55, 18, 49, 42, 23, 16, 59, 50, 20, 46, 11, 48, 7, 56, 14, 45, 52, 10, 38, 57, 61, 39, 29, 28, 54, 47, 41, 53, 5, 2, 1, 4, 24, 27, 44, 32, 9, 3, 40, 21, 15, 31, 17, 8, 13, 60, 22, 33, 30, 6, 19, 25, 0, 12, 51, 26, 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)) = 202004.599422 V(r_1,...,r_N) = 202004.599422 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 -3.64664029e+03 -7.29863496e+03 -5.87048748e+03 | -3.64664029e+03 -7.29863496e+03 -5.87048748e+03 1 4.43944844e+03 5.59545031e+03 4.86897222e+03 | 4.43944844e+03 5.59545031e+03 4.86897222e+03 2 -2.34010063e+04 -2.13775759e+04 -1.83907907e+04 | -2.34010063e+04 -2.13775759e+04 -1.83907907e+04 3 5.69639516e+03 2.35988388e+04 1.98220634e+04 | 5.69639516e+03 2.35988388e+04 1.98220634e+04 4 -5.65890382e+03 -9.98553190e+03 2.57622197e+03 | -5.65890382e+03 -9.98553190e+03 2.57622197e+03 5 3.31583636e+03 2.86802478e+03 -3.92163093e+03 | 3.31583636e+03 2.86802478e+03 -3.92163093e+03 6 -2.49056525e+03 6.80083600e+02 -8.00737349e+02 | -2.49056525e+03 6.80083600e+02 -8.00737349e+02 7 -1.21669441e+04 1.05913545e+04 2.05809560e+03 | -1.21669441e+04 1.05913545e+04 2.05809560e+03 8 -3.75524148e+02 -4.95375740e+02 -3.72403598e+02 | -3.75524148e+02 -4.95375740e+02 -3.72403598e+02 9 -1.24442686e+03 -1.35117069e+03 1.80426174e+03 | -1.24442686e+03 -1.35117069e+03 1.80426174e+03 10 -5.17284483e+04 -3.29011296e+04 -5.98087231e+04 | -5.17284483e+04 -3.29011296e+04 -5.98087231e+04 11 5.38100489e+04 3.34578450e+04 5.74606941e+04 | 5.38100489e+04 3.34578450e+04 5.74606941e+04 12 -3.06283313e+03 -7.44229390e+03 -3.38438786e+03 | -3.06283313e+03 -7.44229390e+03 -3.38438786e+03 13 3.10432496e+03 7.41923668e+03 3.32750718e+03 | 3.10432496e+03 7.41923668e+03 3.32750718e+03 14 1.11862080e+04 -3.51696437e+03 7.76684245e+03 | 1.11862080e+04 -3.51696437e+03 7.76684245e+03 15 7.48870651e+04 -1.16202710e+05 -3.33319528e+04 | 7.48870651e+04 -1.16202710e+05 -3.33319528e+04 16 -4.05457556e+03 -7.94547326e+03 -7.28015015e+03 | -4.05457556e+03 -7.94547326e+03 -7.28015015e+03 17 4.05481412e+03 7.62567256e+03 5.41354970e+03 | 4.05481412e+03 7.62567256e+03 5.41354970e+03 18 -1.45532696e+04 -1.49718552e+04 -1.11406390e+04 | -1.45532696e+04 -1.49718552e+04 -1.11406390e+04 19 1.47083221e+04 1.54036783e+04 1.08593141e+04 | 1.47083221e+04 1.54036783e+04 1.08593141e+04 20 5.85140037e+03 8.52905679e+03 -9.77407671e+03 | 5.85140037e+03 8.52905679e+03 -9.77407671e+03 21 -8.47406963e+03 4.64124803e+03 -1.96916236e+04 | -8.47406963e+03 4.64124803e+03 -1.96916236e+04 22 -3.90181579e+04 -3.28765333e+04 -4.78233482e+04 | -3.90181579e+04 -3.28765333e+04 -4.78233482e+04 23 3.80004996e+04 3.43137804e+04 4.88276133e+04 | 3.80004996e+04 3.43137804e+04 4.88276133e+04 24 1.23070095e+04 6.47121413e+03 -1.21168807e+04 | 1.23070095e+04 6.47121413e+03 -1.21168807e+04 25 -6.81411399e+03 5.73760470e+03 -3.55056214e+03 | -6.81411399e+03 5.73760470e+03 -3.55056214e+03 26 -4.08664707e+05 -4.93731722e+05 -7.45648229e+04 | -4.08664707e+05 -4.93731722e+05 -7.45648229e+04 27 4.08706966e+05 4.93814402e+05 7.45170862e+04 | 4.08706966e+05 4.93814402e+05 7.45170862e+04 28 5.90514815e+03 -5.84562920e+03 2.51203178e+03 | 5.90514815e+03 -5.84562920e+03 2.51203178e+03 29 6.24565428e+02 1.13953685e+03 1.75846070e+03 | 6.24565428e+02 1.13953685e+03 1.75846070e+03 30 1.08513213e+03 1.32168340e+03 -9.51423670e+02 | 1.08513213e+03 1.32168340e+03 -9.51423670e+02 31 -1.65302468e+02 5.72630881e+02 -4.65848182e+02 | -1.65302468e+02 5.72630881e+02 -4.65848182e+02 32 -7.53095443e+02 -7.91956542e+02 -2.89269000e+02 | -7.53095443e+02 -7.91956542e+02 -2.89269000e+02 33 -1.57948182e+04 -1.18252280e+04 1.95563747e+04 | -1.57948182e+04 -1.18252280e+04 1.95563747e+04 34 2.16536699e+04 -4.69587215e+03 -4.41246620e+03 | 2.16536699e+04 -4.69587215e+03 -4.41246620e+03 35 -3.55957855e+02 -3.77640979e+02 3.83164822e+02 | -3.55957855e+02 -3.77640979e+02 3.83164822e+02 36 -6.18240339e+02 -3.94806244e+02 -2.03105444e+02 | -6.18240339e+02 -3.94806244e+02 -2.03105444e+02 37 -1.52740290e+05 -1.48588611e+05 6.26239809e+04 | -1.52740290e+05 -1.48588611e+05 6.26239809e+04 38 -3.50015392e+03 -3.04417355e+02 -3.96842917e+03 | -3.50015392e+03 -3.04417355e+02 -3.96842917e+03 39 3.50636992e+03 3.06117347e+02 3.96946734e+03 | 3.50636992e+03 3.06117347e+02 3.96946734e+03 40 -2.84023590e+01 -3.11597454e+01 -7.81949901e+01 | -2.84023590e+01 -3.11597454e+01 -7.81949901e+01 41 1.05127793e+03 -1.73441531e+03 -1.83540120e+03 | 1.05127793e+03 -1.73441531e+03 -1.83540120e+03 42 3.54634933e+02 -4.33922646e+02 2.35169687e+02 | 3.54634933e+02 -4.33922646e+02 2.35169687e+02 43 4.62167729e+01 -6.73483590e+01 6.54555376e+01 | 4.62167729e+01 -6.73483590e+01 6.54555376e+01 44 -9.91642718e+02 -1.88914712e+03 -1.88269006e+03 | -9.91642718e+02 -1.88914712e+03 -1.88269006e+03 45 1.12183538e+03 1.83286547e+03 1.93427164e+03 | 1.12183538e+03 1.83286547e+03 1.93427164e+03 46 1.51935969e+05 1.50043733e+05 -6.06216345e+04 | 1.51935969e+05 1.50043733e+05 -6.06216345e+04 47 -4.22011417e+02 2.04708637e+02 6.85429596e+02 | -4.22011417e+02 2.04708637e+02 6.85429596e+02 48 -8.77542728e+01 -5.61619271e+01 -5.50794861e+01 | -8.77542728e+01 -5.61619271e+01 -5.50794861e+01 49 -2.21414261e+04 -3.01255420e+03 3.26328327e+04 | -2.21414261e+04 -3.01255420e+03 3.26328327e+04 50 1.06581677e+04 8.17368927e+03 -2.53389946e+04 | 1.06581677e+04 8.17368927e+03 -2.53389946e+04 51 -6.68296631e+01 1.06343552e+02 -1.39138694e+02 | -6.68296631e+01 1.06343552e+02 -1.39138694e+02 52 -6.80807460e+03 -9.64169793e+03 -1.23519192e+04 | -6.80807460e+03 -9.64169793e+03 -1.23519192e+04 53 6.66667210e+03 8.93429856e+03 1.28310422e+04 | 6.66667210e+03 8.93429856e+03 1.28310422e+04 54 -3.94181538e+02 -2.01613938e+02 -1.31828939e+02 | -3.94181538e+02 -2.01613938e+02 -1.31828939e+02 55 3.88882110e+02 2.01050130e+02 1.42140378e+02 | 3.88882110e+02 2.01050130e+02 1.42140378e+02 56 -5.62116658e+04 1.05896855e+05 4.58371924e+04 | -5.62116658e+04 1.05896855e+05 4.58371924e+04 57 -7.09990097e+03 8.24514096e+03 -6.43634794e+03 | -7.09990097e+03 8.24514096e+03 -6.43634794e+03 58 -1.39842935e+05 -3.02431784e+04 -2.96189298e+04 | -1.39842935e+05 -3.02431784e+04 -2.96189298e+04 59 1.40222649e+05 2.99409248e+04 3.01921872e+04 | 1.40222649e+05 2.99409248e+04 3.01921872e+04 60 8.91852797e+03 -8.90991771e+03 4.53788309e+03 | 8.91852797e+03 -8.90991771e+03 4.53788309e+03 61 8.09323999e+01 4.16155056e+01 6.83332825e+01 | 8.09323999e+01 4.16155056e+01 6.83332825e+01 62 -1.27352657e+03 1.14717211e+03 1.24487277e+03 | -1.27352657e+03 1.14717211e+03 1.24487277e+03 63 3.61404990e+02 2.86392861e+02 9.14054606e+01 | 3.61404990e+02 2.86392861e+02 9.14054606e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [51, 11, 62, 21, 34, 12, 36, 31, 14, 26, 28, 1, 5, 38, 8, 56, 18, 54, 16, 33, 25, 3, 59, 50, 57, 20, 9, 41, 10, 46, 39, 7, 60, 19, 4, 40, 6, 44, 13, 30, 35, 27, 49, 61, 37, 47, 29, 45, 53, 42, 23, 0, 58, 48, 17, 63, 15, 24, 52, 22, 32, 43, 2, 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)) = 294026.525345 V(r_1,...,r_N) = 294026.525345 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 -2.99701058e+01 -1.42049373e+01 -1.25414773e+01 | -2.99701058e+01 -1.42049373e+01 -1.25414773e+01 1 1.84968419e+01 6.63537821e+01 -1.48981185e+02 | 1.84968419e+01 6.63537821e+01 -1.48981185e+02 2 -2.30650599e+02 -2.32618488e+01 -2.32315242e+02 | -2.30650599e+02 -2.32618488e+01 -2.32315242e+02 3 5.76089337e+01 2.67074102e+02 2.89441120e+01 | 5.76089337e+01 2.67074102e+02 2.89441120e+01 4 1.08136615e+01 -1.54684460e+02 5.76985621e+01 | 1.08136615e+01 -1.54684460e+02 5.76985621e+01 5 9.37389280e+02 -1.54851629e+03 -8.59307154e+02 | 9.37389280e+02 -1.54851629e+03 -8.59307154e+02 6 -4.09783084e+01 2.68538029e+01 2.78586042e+01 | -4.09783084e+01 2.68538029e+01 2.78586042e+01 7 9.20726655e+01 -4.18441490e+01 -1.33759578e+02 | 9.20726655e+01 -4.18441490e+01 -1.33759578e+02 8 -2.84401517e+02 -1.17291093e+03 -9.94003875e+02 | -2.84401517e+02 -1.17291093e+03 -9.94003875e+02 9 1.76710570e+02 1.24461497e+03 9.65901890e+02 | 1.76710570e+02 1.24461497e+03 9.65901890e+02 10 -2.09735090e+00 2.65350592e+00 2.37433830e+00 | -2.09735090e+00 2.65350592e+00 2.37433830e+00 11 -8.14276642e+01 -6.17607450e+02 -6.30153803e+02 | -8.14276642e+01 -6.17607450e+02 -6.30153803e+02 12 1.38256686e+02 -8.23870652e+01 1.98312976e+01 | 1.38256686e+02 -8.23870652e+01 1.98312976e+01 13 -5.92038949e+00 2.24599262e+00 1.43274956e-01 | -5.92038949e+00 2.24599262e+00 1.43274956e-01 14 3.41753566e+02 -9.16031841e+00 -2.27980999e+02 | 3.41753566e+02 -9.16031841e+00 -2.27980999e+02 15 -2.00470444e+02 1.38746265e+02 -2.68029164e+02 | -2.00470444e+02 1.38746265e+02 -2.68029164e+02 16 -1.52566859e+03 -4.13579068e+03 -5.10433072e+03 | -1.52566859e+03 -4.13579068e+03 -5.10433072e+03 17 1.86154538e+03 3.64177387e+03 4.65118287e+03 | 1.86154538e+03 3.64177387e+03 4.65118287e+03 18 -5.52223317e-01 -3.44553329e+00 6.44208522e+00 | -5.52223317e-01 -3.44553329e+00 6.44208522e+00 19 -6.72154375e+02 3.39229693e+02 -3.90298875e+02 | -6.72154375e+02 3.39229693e+02 -3.90298875e+02 20 -2.36493987e+01 4.67864060e+01 -3.90746591e+02 | -2.36493987e+01 4.67864060e+01 -3.90746591e+02 21 1.22249669e+03 -2.03567373e+03 -1.53365832e+03 | 1.22249669e+03 -2.03567373e+03 -1.53365832e+03 22 -3.41373006e+02 4.63491831e+02 4.37011716e+02 | -3.41373006e+02 4.63491831e+02 4.37011716e+02 23 2.20181926e+01 2.44082966e+01 2.03761859e+01 | 2.20181926e+01 2.44082966e+01 2.03761859e+01 24 -1.63442342e+02 -2.06596737e+02 -9.83991183e+01 | -1.63442342e+02 -2.06596737e+02 -9.83991183e+01 25 1.17930392e+02 1.51454263e+02 1.32849896e+02 | 1.17930392e+02 1.51454263e+02 1.32849896e+02 26 4.17979856e+01 4.66638970e+01 -2.57263972e+01 | 4.17979856e+01 4.66638970e+01 -2.57263972e+01 27 1.28805496e+00 -5.91856605e-01 8.08503226e+00 | 1.28805496e+00 -5.91856605e-01 8.08503226e+00 28 6.05998893e+01 6.09160575e+02 6.17016373e+02 | 6.05998893e+01 6.09160575e+02 6.17016373e+02 29 2.22936590e+05 -3.69603984e+05 -1.28363480e+05 | 2.22936590e+05 -3.69603984e+05 -1.28363480e+05 30 -2.17400685e+04 -3.05257714e+03 -1.29455685e+04 | -2.17400685e+04 -3.05257714e+03 -1.29455685e+04 31 2.24152778e+04 2.70467476e+03 1.33448533e+04 | 2.24152778e+04 2.70467476e+03 1.33448533e+04 32 4.57641381e+00 4.57384989e+00 1.88281037e+00 | 4.57641381e+00 4.57384989e+00 1.88281037e+00 33 1.95489885e+04 2.71830421e+03 -2.62803563e+04 | 1.95489885e+04 2.71830421e+03 -2.62803563e+04 34 -1.55987972e+03 1.18003929e+02 -3.06619769e+02 | -1.55987972e+03 1.18003929e+02 -3.06619769e+02 35 4.50461048e+02 1.31720191e+03 1.67668216e+03 | 4.50461048e+02 1.31720191e+03 1.67668216e+03 36 -1.00064788e-01 1.04895303e+01 -3.95430463e+00 | -1.00064788e-01 1.04895303e+01 -3.95430463e+00 37 -4.86982789e+02 -4.56345697e+03 8.18172905e+03 | -4.86982789e+02 -4.56345697e+03 8.18172905e+03 38 -1.95659268e+04 -2.73676249e+03 2.62604182e+04 | -1.95659268e+04 -2.73676249e+03 2.62604182e+04 39 2.67593243e+01 2.34569983e+01 8.53208333e+00 | 2.67593243e+01 2.34569983e+01 8.53208333e+00 40 -2.45079336e+01 -2.95972413e+01 -4.56780281e+01 | -2.45079336e+01 -2.95972413e+01 -4.56780281e+01 41 -1.96438809e+06 1.61170061e+06 -1.29326181e+06 | -1.96438809e+06 1.61170061e+06 -1.29326181e+06 42 1.89350132e+02 -1.40023637e+02 2.60835097e+02 | 1.89350132e+02 -1.40023637e+02 2.60835097e+02 43 2.77033356e+00 2.83515627e+00 5.27917673e+00 | 2.77033356e+00 2.83515627e+00 5.27917673e+00 44 1.96442348e+06 -1.61167038e+06 1.29331195e+06 | 1.96442348e+06 -1.61167038e+06 1.29331195e+06 45 2.69839557e+00 5.43815115e+00 2.83805548e+00 | 2.69839557e+00 5.43815115e+00 2.83805548e+00 46 4.98839786e+02 4.52847991e+03 -8.18353917e+03 | 4.98839786e+02 4.52847991e+03 -8.18353917e+03 47 1.63646881e+01 9.47850225e+00 3.96488941e+00 | 1.63646881e+01 9.47850225e+00 3.96488941e+00 48 -9.85449993e+01 5.57993758e+01 1.26636803e+02 | -9.85449993e+01 5.57993758e+01 1.26636803e+02 49 -5.05829101e+03 4.64932392e+02 1.00456383e+04 | -5.05829101e+03 4.64932392e+02 1.00456383e+04 50 2.97012209e+03 2.56090520e+03 -9.27199799e+03 | 2.97012209e+03 2.56090520e+03 -9.27199799e+03 51 -8.16880445e+00 6.93131615e+00 -1.28209412e+01 | -8.16880445e+00 6.93131615e+00 -1.28209412e+01 52 8.60477693e+00 -9.69569633e+02 4.51661484e+02 | 8.60477693e+00 -9.69569633e+02 4.51661484e+02 53 -8.50848069e+01 -1.87571427e+02 7.07103575e+02 | -8.50848069e+01 -1.87571427e+02 7.07103575e+02 54 -7.44972307e+03 -2.89903623e+03 -8.38692777e+03 | -7.44972307e+03 -2.89903623e+03 -8.38692777e+03 55 7.44633697e+03 2.89747198e+03 8.38725160e+03 | 7.44633697e+03 2.89747198e+03 8.38725160e+03 56 5.43013317e+02 -2.00958647e+02 3.89240879e+02 | 5.43013317e+02 -2.00958647e+02 3.89240879e+02 57 -3.69793354e+03 1.09504834e+04 -1.48456177e+04 | -3.69793354e+03 1.09504834e+04 -1.48456177e+04 58 -2.23001844e+05 3.69423381e+05 1.28263994e+05 | -2.23001844e+05 3.69423381e+05 1.28263994e+05 59 7.07057003e+01 1.89854500e+02 1.04281262e+02 | 7.07057003e+01 1.89854500e+02 1.04281262e+02 60 3.39584872e+03 -1.11866938e+04 1.46028317e+04 | 3.39584872e+03 -1.11866938e+04 1.46028317e+04 61 2.88754408e+02 2.26825415e+02 2.43066888e+02 | 2.88754408e+02 2.26825415e+02 2.43066888e+02 62 4.22169599e+02 2.92254720e+02 -3.98255889e+02 | 4.22169599e+02 2.92254720e+02 -3.98255889e+02 63 5.41018453e+00 3.39711688e+00 4.72667207e-01 | 5.41018453e+00 3.39711688e+00 4.72667207e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [32, 15, 7, 60, 57, 42, 51, 2, 54, 53, 39, 52, 36, 44, 47, 1, 28, 45, 20, 63, 18, 40, 50, 43, 26, 31, 24, 59, 16, 30, 29, 25, 0, 37, 49, 62, 12, 33, 58, 10, 21, 55, 5, 23, 13, 17, 56, 14, 61, 34, 22, 6, 11, 9, 8, 41, 46, 4, 38, 27, 3, 48, 35, 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)) = 4396007.97569 V(r_1,...,r_N) = 4396007.97569 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 -4.00666862e+03 -4.25083264e+03 -4.45878225e+03 | -4.00666862e+03 -4.25083264e+03 -4.45878225e+03 1 3.51399764e+04 -5.83176940e+04 -1.54739133e+04 | 3.51399764e+04 -5.83176940e+04 -1.54739133e+04 2 2.02238413e+03 1.34632949e+03 -3.17274150e+03 | 2.02238413e+03 1.34632949e+03 -3.17274150e+03 3 7.04518159e+03 -1.92351538e+04 -1.03144822e+04 | 7.04518159e+03 -1.92351538e+04 -1.03144822e+04 4 6.24057690e+03 -1.84796470e+04 1.29051453e+04 | 6.24057690e+03 -1.84796470e+04 1.29051453e+04 5 -2.49311623e+05 1.61959394e+05 -9.09592288e+04 | -2.49311623e+05 1.61959394e+05 -9.09592288e+04 6 -3.75853618e+04 7.16800893e+04 1.41364529e+04 | -3.75853618e+04 7.16800893e+04 1.41364529e+04 7 1.16432311e+04 -8.32226959e+04 -7.19553429e+04 | 1.16432311e+04 -8.32226959e+04 -7.19553429e+04 8 -1.37343079e+06 -9.35260489e+05 -1.24088231e+06 | -1.37343079e+06 -9.35260489e+05 -1.24088231e+06 9 1.36930875e+06 9.32053768e+05 1.24285709e+06 | 1.36930875e+06 9.32053768e+05 1.24285709e+06 10 4.18071823e+03 3.11009121e+03 -2.21552253e+03 | 4.18071823e+03 3.11009121e+03 -2.21552253e+03 11 1.07977445e+06 -7.03575769e+05 -6.80577310e+05 | 1.07977445e+06 -7.03575769e+05 -6.80577310e+05 12 -2.25356232e+05 -4.89399181e+05 -4.35457525e+05 | -2.25356232e+05 -4.89399181e+05 -4.35457525e+05 13 2.33390832e+05 4.82401071e+05 4.13439806e+05 | 2.33390832e+05 4.82401071e+05 4.13439806e+05 14 9.26028231e+03 7.33812386e+03 -1.34509896e+04 | 9.26028231e+03 7.33812386e+03 -1.34509896e+04 15 -2.52515225e+03 -2.10114185e+03 2.31511191e+03 | -2.52515225e+03 -2.10114185e+03 2.31511191e+03 16 -3.22217788e+03 6.16674106e+03 -6.67696502e+03 | -3.22217788e+03 6.16674106e+03 -6.67696502e+03 17 4.55402060e+06 -3.37601849e+06 -5.75436734e+06 | 4.55402060e+06 -3.37601849e+06 -5.75436734e+06 18 2.03926877e+04 7.28435472e+03 -1.71863535e+04 | 2.03926877e+04 7.28435472e+03 -1.71863535e+04 19 -2.32300136e+05 2.00359900e+05 -9.94833661e+04 | -2.32300136e+05 2.00359900e+05 -9.94833661e+04 20 -6.16274731e+03 1.78955995e+04 1.06694603e+04 | -6.16274731e+03 1.78955995e+04 1.06694603e+04 21 1.02893951e+05 -4.74102384e+04 -1.24188497e+05 | 1.02893951e+05 -4.74102384e+04 -1.24188497e+05 22 -4.57815791e+06 3.36690917e+06 5.76798229e+06 | -4.57815791e+06 3.36690917e+06 5.76798229e+06 23 1.55995661e+03 2.94717922e+03 2.04342284e+03 | 1.55995661e+03 2.94717922e+03 2.04342284e+03 24 1.18732848e+02 3.87955879e+01 -1.43805168e+02 | 1.18732848e+02 3.87955879e+01 -1.43805168e+02 25 5.67667922e+06 -3.70983086e+06 2.67874378e+06 | 5.67667922e+06 -3.70983086e+06 2.67874378e+06 26 6.45889640e+02 -4.09954098e+02 -1.85470983e+03 | 6.45889640e+02 -4.09954098e+02 -1.85470983e+03 27 4.17083438e+02 4.14008145e+02 3.21541858e+02 | 4.17083438e+02 4.14008145e+02 3.21541858e+02 28 -1.07688117e+06 7.05487516e+05 6.78321436e+05 | -1.07688117e+06 7.05487516e+05 6.78321436e+05 29 9.27063718e+05 -8.11843529e+05 -7.31416215e+05 | 9.27063718e+05 -8.11843529e+05 -7.31416215e+05 30 -5.44484472e+06 3.51026499e+06 -2.57830549e+06 | -5.44484472e+06 3.51026499e+06 -2.57830549e+06 31 -8.84791262e+02 1.44322769e+03 -8.05945547e+02 | -8.84791262e+02 1.44322769e+03 -8.05945547e+02 32 -4.24811765e+02 -4.27047985e+02 -5.08503663e+02 | -4.24811765e+02 -4.27047985e+02 -5.08503663e+02 33 -3.33482284e+03 4.89164517e+00 -2.48515978e+03 | -3.33482284e+03 4.89164517e+00 -2.48515978e+03 34 -3.05828246e+03 -3.16279388e+03 -4.90681568e+02 | -3.05828246e+03 -3.16279388e+03 -4.90681568e+02 35 2.59814010e+05 -4.79365187e+05 -4.24822616e+05 | 2.59814010e+05 -4.79365187e+05 -4.24822616e+05 36 -2.23314544e+03 -8.44745742e+02 3.56110006e+02 | -2.23314544e+03 -8.44745742e+02 3.56110006e+02 37 5.72779370e+03 -6.13699016e+02 3.65844883e+03 | 5.72779370e+03 -6.13699016e+02 3.65844883e+03 38 -9.47952248e+06 -5.50828053e+06 -3.58655268e+06 | -9.47952248e+06 -5.50828053e+06 -3.58655268e+06 39 9.47946567e+06 5.50833712e+06 3.58662456e+06 | 9.47946567e+06 5.50833712e+06 3.58662456e+06 40 2.40619431e+05 -1.69174992e+05 1.05042460e+05 | 2.40619431e+05 -1.69174992e+05 1.05042460e+05 41 -8.79106123e+03 1.65906952e+03 -3.17867745e+03 | -8.79106123e+03 1.65906952e+03 -3.17867745e+03 42 -4.69858491e+03 7.74560927e+03 1.98691571e+04 | -4.69858491e+03 7.74560927e+03 1.98691571e+04 43 1.00088882e+04 -3.21809536e+03 -3.57148414e+03 | 1.00088882e+04 -3.21809536e+03 -3.57148414e+03 44 -7.82943388e+04 -4.49044290e+04 -2.60799021e+04 | -7.82943388e+04 -4.49044290e+04 -2.60799021e+04 45 8.44408929e+04 4.26608896e+04 3.20678410e+04 | 8.44408929e+04 4.26608896e+04 3.20678410e+04 46 -3.25169820e+02 1.45447279e+02 -1.74907416e+02 | -3.25169820e+02 1.45447279e+02 -1.74907416e+02 47 5.34874031e+02 -1.47442228e+02 2.95963920e+03 | 5.34874031e+02 -1.47442228e+02 2.95963920e+03 48 2.97386521e+05 -7.58542396e+05 -5.25023083e+05 | 2.97386521e+05 -7.58542396e+05 -5.25023083e+05 49 -3.09822046e+05 8.42859960e+05 5.97691152e+05 | -3.09822046e+05 8.42859960e+05 5.97691152e+05 50 -1.05479163e+05 -3.41595312e+04 8.56765583e+04 | -1.05479163e+05 -3.41595312e+04 8.56765583e+04 51 1.68693430e+03 8.68894874e+04 3.61177965e+04 | 1.68693430e+03 8.68894874e+04 3.61177965e+04 52 -4.09886020e+05 2.96735245e+05 5.15122290e+05 | -4.09886020e+05 2.96735245e+05 5.15122290e+05 53 -9.25090684e+01 2.43462354e+01 1.43932736e+02 | -9.25090684e+01 2.43462354e+01 1.43932736e+02 54 -1.79955638e+05 -7.33147958e+05 -2.71940478e+05 | -1.79955638e+05 -7.33147958e+05 -2.71940478e+05 55 1.79952240e+05 7.33153264e+05 2.71951782e+05 | 1.79952240e+05 7.33153264e+05 2.71951782e+05 56 1.52771157e+05 1.81180563e+05 -8.73450413e+04 | 1.52771157e+05 1.81180563e+05 -8.73450413e+04 57 -1.62179680e+06 4.37581008e+06 -2.11168145e+06 | -1.62179680e+06 4.37581008e+06 -2.11168145e+06 58 -9.19993473e+05 8.16134445e+05 7.25905559e+05 | -9.19993473e+05 8.16134445e+05 7.25905559e+05 59 4.07314659e+02 1.07327628e+03 9.94336836e+02 | 4.07314659e+02 1.07327628e+03 9.94336836e+02 60 1.60819396e+06 -4.37862751e+06 2.11876950e+06 | 1.60819396e+06 -4.37862751e+06 2.11876950e+06 61 7.77496187e+01 5.95129568e+01 3.17918042e+01 | 7.77496187e+01 5.95129568e+01 3.17918042e+01 62 -7.40853577e+04 -7.96527908e+04 -1.49415159e+05 | -7.40853577e+04 -7.96527908e+04 -1.49415159e+05 63 7.35775129e+04 8.00512583e+04 1.49898208e+05 | 7.35775129e+04 8.00512583e+04 1.49898208e+05 ------------------------------------------------------------------------------------------------------------------------- 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 = [52, 8, 38, 15, 33, 30, 17, 57, 1, 49, 53, 21, 62, 37, 28, 3, 18, 6, 16, 39, 25, 11, 47, 46, 44, 20, 29, 60, 14, 26, 5, 45, 50, 4, 55, 40, 58, 13, 2, 19, 35, 48, 43, 42, 24, 31, 23, 22, 41, 9, 32, 56, 0, 10, 61, 34, 51, 7, 36, 63, 27, 54, 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)) = 3417539.2965 V(r_1,...,r_N) = 3417539.2965 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 -1.65499045e+05 -1.54329577e+05 -6.15366843e+04 | -1.65499045e+05 -1.54329577e+05 -6.15366843e+04 1 -1.24543414e+06 -3.04677869e+05 4.69767601e+05 | -1.24543414e+06 -3.04677869e+05 4.69767601e+05 2 1.41181661e+06 4.55466575e+05 -4.11352177e+05 | 1.41181661e+06 4.55466575e+05 -4.11352177e+05 3 -2.76111946e+06 3.72762590e+06 -1.48545127e+06 | -2.76111946e+06 3.72762590e+06 -1.48545127e+06 4 -4.07032709e+02 -2.19464964e+02 -1.94326015e+02 | -4.07032709e+02 -2.19464964e+02 -1.94326015e+02 5 -1.14299117e+06 1.61895219e+05 5.75293103e+04 | -1.14299117e+06 1.61895219e+05 5.75293103e+04 6 -4.00746182e+03 1.88979708e+03 1.37530897e+01 | -4.00746182e+03 1.88979708e+03 1.37530897e+01 7 -1.10484298e+04 -2.38259434e+04 2.53286844e+04 | -1.10484298e+04 -2.38259434e+04 2.53286844e+04 8 -1.59350898e+04 -1.36468176e+04 -2.51922750e+04 | -1.59350898e+04 -1.36468176e+04 -2.51922750e+04 9 1.14126637e+04 -1.02436581e+04 1.12743451e+04 | 1.14126637e+04 -1.02436581e+04 1.12743451e+04 10 4.58009967e+03 5.80488417e+02 -5.55926933e+03 | 4.58009967e+03 5.80488417e+02 -5.55926933e+03 11 2.79355434e+03 2.55631374e+02 -6.41531035e+02 | 2.79355434e+03 2.55631374e+02 -6.41531035e+02 12 2.80113851e+04 -1.20390386e+04 -2.06475340e+04 | 2.80113851e+04 -1.20390386e+04 -2.06475340e+04 13 6.01040340e+03 -3.24659104e+04 -4.19003207e+04 | 6.01040340e+03 -3.24659104e+04 -4.19003207e+04 14 2.69901998e+06 -3.73514460e+06 1.45417246e+06 | 2.69901998e+06 -3.73514460e+06 1.45417246e+06 15 5.54349629e+04 2.91059557e+04 4.56093908e+04 | 5.54349629e+04 2.91059557e+04 4.56093908e+04 16 -5.81930966e+03 -6.57287649e+03 -6.97426117e+03 | -5.81930966e+03 -6.57287649e+03 -6.97426117e+03 17 -1.18359700e+04 2.64059819e+04 -1.49459577e+04 | -1.18359700e+04 2.64059819e+04 -1.49459577e+04 18 -9.76706011e+05 -1.00033426e+06 -2.07628596e+06 | -9.76706011e+05 -1.00033426e+06 -2.07628596e+06 19 9.76835828e+05 1.00064129e+06 2.07594397e+06 | 9.76835828e+05 1.00064129e+06 2.07594397e+06 20 2.98431533e+04 7.12382221e+03 -3.32324319e+03 | 2.98431533e+04 7.12382221e+03 -3.32324319e+03 21 -8.55784901e+02 1.61654004e+03 -1.93194740e+02 | -8.55784901e+02 1.61654004e+03 -1.93194740e+02 22 -5.82876428e+02 -1.15405175e+02 -5.68404991e+02 | -5.82876428e+02 -1.15405175e+02 -5.68404991e+02 23 -1.29848810e+04 7.72199644e+03 -1.27837575e+04 | -1.29848810e+04 7.72199644e+03 -1.27837575e+04 24 -1.23568757e+06 -2.14063096e+06 -8.88990676e+05 | -1.23568757e+06 -2.14063096e+06 -8.88990676e+05 25 1.23562491e+06 2.14130225e+06 8.87800010e+05 | 1.23562491e+06 2.14130225e+06 8.87800010e+05 26 -4.67603839e+02 -9.72041781e+01 -7.40103739e+02 | -4.67603839e+02 -9.72041781e+01 -7.40103739e+02 27 5.79275116e+02 2.63221284e+02 6.43009115e+02 | 5.79275116e+02 2.63221284e+02 6.43009115e+02 28 -2.21405542e+06 -9.74055291e+05 -4.89388045e+06 | -2.21405542e+06 -9.74055291e+05 -4.89388045e+06 29 2.21430345e+06 9.77136512e+05 4.89603927e+06 | 2.21430345e+06 9.77136512e+05 4.89603927e+06 30 -3.85328694e+05 8.26395368e+04 -3.84437194e+05 | -3.85328694e+05 8.26395368e+04 -3.84437194e+05 31 3.85250720e+05 -8.22666452e+04 3.84230337e+05 | 3.85250720e+05 -8.22666452e+04 3.84230337e+05 32 -3.17562603e+03 -2.55900068e+03 -3.67831301e+03 | -3.17562603e+03 -2.55900068e+03 -3.67831301e+03 33 -7.97402107e+04 4.21661767e+04 -3.15203060e+04 | -7.97402107e+04 4.21661767e+04 -3.15203060e+04 34 -1.65177340e+03 -2.22644810e+03 7.04789099e+02 | -1.65177340e+03 -2.22644810e+03 7.04789099e+02 35 -2.15923278e+05 2.14398544e+04 -2.34149985e+05 | -2.15923278e+05 2.14398544e+04 -2.34149985e+05 36 -1.56911599e+05 -4.47863843e+05 -4.68235710e+05 | -1.56911599e+05 -4.47863843e+05 -4.68235710e+05 37 2.43084565e+05 4.02972881e+05 5.03310964e+05 | 2.43084565e+05 4.02972881e+05 5.03310964e+05 38 -5.56708754e+03 3.28408814e+03 -2.04880630e+03 | -5.56708754e+03 3.28408814e+03 -2.04880630e+03 39 -1.29549243e+03 -9.88767374e+02 4.28371287e+03 | -1.29549243e+03 -9.88767374e+02 4.28371287e+03 40 1.11430886e+06 -1.53637454e+05 -3.75701117e+04 | 1.11430886e+06 -1.53637454e+05 -3.75701117e+04 41 2.84478283e+03 5.66092232e+03 -8.66084016e+03 | 2.84478283e+03 5.66092232e+03 -8.66084016e+03 42 -5.11645763e+05 -1.01971147e+06 -1.14831249e+06 | -5.11645763e+05 -1.01971147e+06 -1.14831249e+06 43 5.54655246e+06 -3.52239634e+06 -1.90026753e+06 | 5.54655246e+06 -3.52239634e+06 -1.90026753e+06 44 -1.08060536e+03 -5.76400268e+03 1.15684582e+04 | -1.08060536e+03 -5.76400268e+03 1.15684582e+04 45 1.15579572e+03 3.48900439e+02 8.78786766e+02 | 1.15579572e+03 3.48900439e+02 8.78786766e+02 46 -9.88176108e+04 -3.71022642e+05 -6.48795498e+05 | -9.88176108e+04 -3.71022642e+05 -6.48795498e+05 47 3.16937871e+05 3.50287950e+05 8.84947984e+05 | 3.16937871e+05 3.50287950e+05 8.84947984e+05 48 -1.48411517e+04 -6.96735392e+03 -1.09815114e+04 | -1.48411517e+04 -6.96735392e+03 -1.09815114e+04 49 1.18646101e+04 8.57032319e+03 7.85612121e+03 | 1.18646101e+04 8.57032319e+03 7.85612121e+03 50 1.31712342e+04 -7.30381194e+03 1.27894162e+04 | 1.31712342e+04 -7.30381194e+03 1.27894162e+04 51 -8.41618384e+01 6.23760971e+02 3.38972382e+02 | -8.41618384e+01 6.23760971e+02 3.38972382e+02 52 -5.23295266e+05 -8.44695244e+05 -8.63682876e+05 | -5.23295266e+05 -8.44695244e+05 -8.63682876e+05 53 5.29228465e+05 8.45730553e+05 8.65188541e+05 | 5.29228465e+05 8.45730553e+05 8.65188541e+05 54 -7.56165847e+02 -9.48694151e+02 -2.71296348e+02 | -7.56165847e+02 -9.48694151e+02 -2.71296348e+02 55 6.93152102e+02 9.79269071e+02 3.35138321e+02 | 6.93152102e+02 9.79269071e+02 3.35138321e+02 56 -1.60670397e+03 -3.99712130e+03 -2.65080398e+03 | -1.60670397e+03 -3.99712130e+03 -2.65080398e+03 57 -2.37450797e+03 6.14749611e+03 9.97953715e+02 | -2.37450797e+03 6.14749611e+03 9.97953715e+02 58 7.31724783e+01 1.22389754e+02 -1.89780420e+02 | 7.31724783e+01 1.22389754e+02 -1.89780420e+02 59 3.02350517e+02 3.36885801e+02 7.66665620e+02 | 3.02350517e+02 3.36885801e+02 7.66665620e+02 60 -5.03220445e+06 4.56928167e+06 3.09229295e+06 | -5.03220445e+06 4.56928167e+06 3.09229295e+06 61 2.36180132e+02 1.99229265e+02 5.59234092e+02 | 2.36180132e+02 1.99229265e+02 5.59234092e+02 62 -6.51429249e+02 2.14262535e+02 9.51787869e+02 | -6.51429249e+02 2.14262535e+02 9.51787869e+02 63 4.18342142e+02 7.10387028e+02 4.90825319e+02 | 4.18342142e+02 7.10387028e+02 4.90825319e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [24, 20, 27, 53, 43, 44, 9, 31, 16, 6, 28, 32, 33, 42, 47, 51, 8, 60, 38, 54, 1, 49, 57, 25, 0, 23, 63, 2, 10, 46, 36, 7, 11, 12, 52, 39, 30, 50, 18, 35, 56, 61, 13, 4, 5, 48, 29, 14, 45, 21, 37, 15, 34, 3, 19, 59, 40, 22, 62, 55, 17, 41, 58, 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)) = 105852.308711 V(r_1,...,r_N) = 105852.308711 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 -4.37159124e+03 -2.22267344e+03 -3.42365490e+02 | -4.37159124e+03 -2.22267344e+03 -3.42365490e+02 1 4.28240606e+03 2.17741546e+03 2.63699238e+02 | 4.28240606e+03 2.17741546e+03 2.63699238e+02 2 -5.13500322e+02 -4.28684473e+02 -8.99425004e+02 | -5.13500322e+02 -4.28684473e+02 -8.99425004e+02 3 7.91170050e+02 1.20054154e+02 6.15102656e+02 | 7.91170050e+02 1.20054154e+02 6.15102656e+02 4 3.09677267e+01 -5.21195278e+01 7.45060785e+01 | 3.09677267e+01 -5.21195278e+01 7.45060785e+01 5 2.81088938e+04 -5.53111270e+04 -2.41629333e+04 | 2.81088938e+04 -5.53111270e+04 -2.41629333e+04 6 -4.13209307e+00 -6.88740210e+00 -2.85509263e+00 | -4.13209307e+00 -6.88740210e+00 -2.85509263e+00 7 -8.58369317e+02 -4.10133644e+02 2.91812382e+02 | -8.58369317e+02 -4.10133644e+02 2.91812382e+02 8 -5.21928933e+03 -5.76481939e+03 -3.26277277e+03 | -5.21928933e+03 -5.76481939e+03 -3.26277277e+03 9 2.35002446e+03 2.33247590e+03 4.88701940e+03 | 2.35002446e+03 2.33247590e+03 4.88701940e+03 10 2.87482460e+03 3.42146380e+03 -1.66336461e+03 | 2.87482460e+03 3.42146380e+03 -1.66336461e+03 11 2.96404988e+04 2.54776469e+03 -1.52826011e+04 | 2.96404988e+04 2.54776469e+03 -1.52826011e+04 12 -4.97015207e+00 -1.31817915e+01 -3.34727256e+00 | -4.97015207e+00 -1.31817915e+01 -3.34727256e+00 13 3.55499509e+01 -1.18697627e+01 -2.99325910e+01 | 3.55499509e+01 -1.18697627e+01 -2.99325910e+01 14 -4.44711680e+02 -1.28688660e+03 -3.60023077e+02 | -4.44711680e+02 -1.28688660e+03 -3.60023077e+02 15 -7.99185114e+04 -6.22495963e+04 7.82797267e+04 | -7.99185114e+04 -6.22495963e+04 7.82797267e+04 16 -7.20994849e+03 -5.53587158e+03 -2.52841975e+03 | -7.20994849e+03 -5.53587158e+03 -2.52841975e+03 17 7.04217298e+03 5.19651542e+03 2.59881394e+03 | 7.04217298e+03 5.19651542e+03 2.59881394e+03 18 1.33115193e+02 2.88035273e+02 -1.87023209e+02 | 1.33115193e+02 2.88035273e+02 -1.87023209e+02 19 -9.86099417e+04 8.22453256e+04 -7.23738097e+04 | -9.86099417e+04 8.22453256e+04 -7.23738097e+04 20 -6.81807475e+04 -6.03921901e+04 -1.32115106e+05 | -6.81807475e+04 -6.03921901e+04 -1.32115106e+05 21 6.88560452e+04 6.04760956e+04 1.31024042e+05 | 6.88560452e+04 6.04760956e+04 1.31024042e+05 22 -1.23502695e+04 -2.46354519e+04 -1.41539359e+04 | -1.23502695e+04 -2.46354519e+04 -1.41539359e+04 23 1.22132667e+04 2.47599635e+04 1.41148210e+04 | 1.22132667e+04 2.47599635e+04 1.41148210e+04 24 -7.71592985e+01 -1.88227614e+01 -8.11942431e+01 | -7.71592985e+01 -1.88227614e+01 -8.11942431e+01 25 -1.65051211e+02 4.63895439e+02 -5.26610794e+02 | -1.65051211e+02 4.63895439e+02 -5.26610794e+02 26 -6.92179493e+02 -8.57500039e+01 -7.01771271e+02 | -6.92179493e+02 -8.57500039e+01 -7.01771271e+02 27 7.12658391e+02 1.53387795e+02 6.70108354e+02 | 7.12658391e+02 1.53387795e+02 6.70108354e+02 28 4.77760200e+04 5.60808108e+04 -6.77130242e+04 | 4.77760200e+04 5.60808108e+04 -6.77130242e+04 29 3.52912390e+03 4.13802835e+03 5.08579336e+03 | 3.52912390e+03 4.13802835e+03 5.08579336e+03 30 9.84912977e+04 -8.23639515e+04 7.23287815e+04 | 9.84912977e+04 -8.23639515e+04 7.23287815e+04 31 1.19268330e+02 1.79650947e+02 9.20104614e+01 | 1.19268330e+02 1.79650947e+02 9.20104614e+01 32 6.65036938e+00 -5.20034615e+01 -6.53443058e+01 | 6.65036938e+00 -5.20034615e+01 -6.53443058e+01 33 6.03803523e+02 -4.53331816e+03 -4.73084571e+02 | 6.03803523e+02 -4.53331816e+03 -4.73084571e+02 34 -2.81095845e+04 5.51925057e+04 2.43012588e+04 | -2.81095845e+04 5.51925057e+04 2.43012588e+04 35 -5.94645559e+02 8.27303562e+02 3.62442049e+02 | -5.94645559e+02 8.27303562e+02 3.62442049e+02 36 -1.15790006e+02 -1.30186388e+02 -1.07859644e+02 | -1.15790006e+02 -1.30186388e+02 -1.07859644e+02 37 -5.18403217e+02 -3.29687845e+02 1.14644859e+03 | -5.18403217e+02 -3.29687845e+02 1.14644859e+03 38 -1.17689850e+03 4.21924853e+03 3.21441854e+02 | -1.17689850e+03 4.21924853e+03 3.21441854e+02 39 -1.27789865e+05 -8.75544913e+04 1.26382026e+05 | -1.27789865e+05 -8.75544913e+04 1.26382026e+05 40 8.39093817e+01 -1.28735331e+02 4.19327563e+01 | 8.39093817e+01 -1.28735331e+02 4.19327563e+01 41 3.24032608e+02 -1.66997609e+02 -1.66474791e+02 | 3.24032608e+02 -1.66997609e+02 -1.66474791e+02 42 -2.67456258e+03 -5.60938025e+02 -1.37600946e+03 | -2.67456258e+03 -5.60938025e+02 -1.37600946e+03 43 2.78890118e+03 7.36797162e+02 1.40168507e+03 | 2.78890118e+03 7.36797162e+02 1.40168507e+03 44 -4.79911827e+03 -1.25513916e+04 -5.43740373e+03 | -4.79911827e+03 -1.25513916e+04 -5.43740373e+03 45 4.91629975e+03 1.23901024e+04 5.63250255e+03 | 4.91629975e+03 1.23901024e+04 5.63250255e+03 46 4.40519090e+02 -1.54317534e+03 -3.82353205e+02 | 4.40519090e+02 -1.54317534e+03 -3.82353205e+02 47 -2.80862273e+02 -2.20196033e+02 6.73773236e+02 | -2.80862273e+02 -2.20196033e+02 6.73773236e+02 48 -2.83362474e+02 1.19054872e+02 1.06434413e+02 | -2.83362474e+02 1.19054872e+02 1.06434413e+02 49 -1.16996303e+03 -1.39546123e+03 1.42260574e+03 | -1.16996303e+03 -1.39546123e+03 1.42260574e+03 50 7.44288638e+02 1.72022835e+03 -1.54605232e+03 | 7.44288638e+02 1.72022835e+03 -1.54605232e+03 51 -5.84282410e+03 1.41155179e+04 -1.19799685e+04 | -5.84282410e+03 1.41155179e+04 -1.19799685e+04 52 1.28237066e+05 8.75945045e+04 -1.26083180e+05 | 1.28237066e+05 8.75945045e+04 -1.26083180e+05 53 -4.27554522e+02 -2.10610629e+02 6.51690264e+02 | -4.27554522e+02 -2.10610629e+02 6.51690264e+02 54 -5.27761832e+02 7.52454873e+01 1.07914144e+02 | -5.27761832e+02 7.52454873e+01 1.07914144e+02 55 1.06650912e+02 1.90361863e+02 2.44979506e+02 | 1.06650912e+02 1.90361863e+02 2.44979506e+02 56 4.03302425e+02 9.22196406e+02 -7.84099379e+02 | 4.03302425e+02 9.22196406e+02 -7.84099379e+02 57 8.97344575e+02 -6.07716540e+02 1.40562745e+02 | 8.97344575e+02 -6.07716540e+02 1.40562745e+02 58 -5.94386202e+00 5.00489762e+01 -2.23479448e+01 | -5.94386202e+00 5.00489762e+01 -2.23479448e+01 59 1.32156251e+03 2.69242811e+02 -1.45738739e+03 | 1.32156251e+03 2.69242811e+02 -1.45738739e+03 60 -6.31815348e+01 1.27981796e+01 -3.65572976e+02 | -6.31815348e+01 1.27981796e+01 -3.65572976e+02 61 5.58461360e+02 3.54943629e+02 1.80831328e+02 | 5.58461360e+02 3.54943629e+02 1.80831328e+02 62 5.85517630e+03 -1.24841456e+04 1.16233488e+04 | 5.85517630e+03 -1.24841456e+04 1.16233488e+04 63 -1.27457867e+03 -1.11910923e+02 1.56953773e+03 | -1.27457867e+03 -1.11910923e+02 1.56953773e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [30, 58, 18, 23, 43, 38, 13, 59, 29, 24, 17, 33, 26, 6, 56, 25, 54, 10, 2, 51, 62, 48, 53, 3, 9, 15, 12, 42, 31, 8, 0, 28, 50, 11, 35, 34, 45, 57, 5, 40, 39, 49, 27, 4, 46, 36, 44, 55, 21, 41, 32, 19, 60, 22, 16, 47, 14, 37, 1, 7, 52, 63, 20, 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)) = 2168892.19302 V(r_1,...,r_N) = 2168892.19302 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 -5.10537316e+03 -1.54439259e+04 -1.64825087e+04 | -5.10537316e+03 -1.54439259e+04 -1.64825087e+04 1 -2.49517421e+04 -5.00858387e+02 3.31034810e+04 | -2.49517421e+04 -5.00858387e+02 3.31034810e+04 2 2.72557044e+04 1.48109799e+04 -1.94294481e+04 | 2.72557044e+04 1.48109799e+04 -1.94294481e+04 3 1.65488697e+06 -1.57674791e+06 -9.85068450e+05 | 1.65488697e+06 -1.57674791e+06 -9.85068450e+05 4 4.42263115e+02 -2.65153004e+03 -8.79086482e+02 | 4.42263115e+02 -2.65153004e+03 -8.79086482e+02 5 1.32727667e+05 -2.85796858e+05 -5.30307373e+05 | 1.32727667e+05 -2.85796858e+05 -5.30307373e+05 6 -2.66674355e+04 -1.27982634e+04 -5.25834452e+03 | -2.66674355e+04 -1.27982634e+04 -5.25834452e+03 7 -2.63977982e+04 -3.43168082e+03 4.47398398e+04 | -2.63977982e+04 -3.43168082e+03 4.47398398e+04 8 4.88989232e+02 -6.16417464e+02 -3.87661573e+02 | 4.88989232e+02 -6.16417464e+02 -3.87661573e+02 9 -9.92435678e+03 9.37013685e+03 -2.11131486e+04 | -9.92435678e+03 9.37013685e+03 -2.11131486e+04 10 1.05194141e+02 8.25414908e+01 -2.67943634e+02 | 1.05194141e+02 8.25414908e+01 -2.67943634e+02 11 5.01976226e+04 -3.54676510e+04 -1.07972445e+04 | 5.01976226e+04 -3.54676510e+04 -1.07972445e+04 12 3.72752857e+03 -3.14850999e+04 1.60788322e+04 | 3.72752857e+03 -3.14850999e+04 1.60788322e+04 13 1.27946222e+04 1.39297781e+04 -7.62712541e+02 | 1.27946222e+04 1.39297781e+04 -7.62712541e+02 14 3.80130144e+04 -2.18205178e+04 3.32933091e+03 | 3.80130144e+04 -2.18205178e+04 3.32933091e+03 15 -1.26628119e+06 7.44648133e+05 -9.88364104e+05 | -1.26628119e+06 7.44648133e+05 -9.88364104e+05 16 -1.19580833e+03 -1.45610919e+03 -1.30797544e+03 | -1.19580833e+03 -1.45610919e+03 -1.30797544e+03 17 1.50984912e+04 -8.03771681e+04 -9.21465930e+04 | 1.50984912e+04 -8.03771681e+04 -9.21465930e+04 18 4.47163416e+03 2.11001529e+03 -7.01731184e+03 | 4.47163416e+03 2.11001529e+03 -7.01731184e+03 19 -1.06722741e+06 5.24526937e+05 -6.48231728e+05 | -1.06722741e+06 5.24526937e+05 -6.48231728e+05 20 -1.64269622e+06 1.61978223e+06 9.42773766e+05 | -1.64269622e+06 1.61978223e+06 9.42773766e+05 21 -1.39697175e+02 -5.09375286e+02 2.37531709e+02 | -1.39697175e+02 -5.09375286e+02 2.37531709e+02 22 -6.97012861e+04 1.27233635e+04 2.67627009e+04 | -6.97012861e+04 1.27233635e+04 2.67627009e+04 23 -3.01458795e+06 3.64105071e+06 -3.17203804e+06 | -3.01458795e+06 3.64105071e+06 -3.17203804e+06 24 -2.67658217e+02 -2.22701492e+02 -3.55871626e+02 | -2.67658217e+02 -2.22701492e+02 -3.55871626e+02 25 -1.05119727e+06 1.25850843e+06 -7.61496795e+05 | -1.05119727e+06 1.25850843e+06 -7.61496795e+05 26 -1.39831588e+04 -5.63179902e+03 -1.21267759e+04 | -1.39831588e+04 -5.63179902e+03 -1.21267759e+04 27 1.65622439e+04 9.25859364e+03 7.78603086e+03 | 1.65622439e+04 9.25859364e+03 7.78603086e+03 28 9.99372448e+05 -1.22693800e+06 7.76463012e+05 | 9.99372448e+05 -1.22693800e+06 7.76463012e+05 29 1.38129209e+05 -4.13619593e+04 -3.90577072e+03 | 1.38129209e+05 -4.13619593e+04 -3.90577072e+03 30 1.06835707e+06 -5.22725224e+05 6.49014946e+05 | 1.06835707e+06 -5.22725224e+05 6.49014946e+05 31 -2.29872620e+03 2.11661014e+04 7.87786572e+02 | -2.29872620e+03 2.11661014e+04 7.87786572e+02 32 -1.40901246e+03 -1.71502714e+03 -3.36224388e+03 | -1.40901246e+03 -1.71502714e+03 -3.36224388e+03 33 -1.27465015e+04 1.57536891e+04 -2.01483542e+04 | -1.27465015e+04 1.57536891e+04 -2.01483542e+04 34 -1.89645538e+05 2.22478099e+05 4.11379169e+05 | -1.89645538e+05 2.22478099e+05 4.11379169e+05 35 4.58882211e+04 7.14886972e+04 1.14618153e+05 | 4.58882211e+04 7.14886972e+04 1.14618153e+05 36 1.42367259e+04 -1.51950973e+04 2.25914822e+04 | 1.42367259e+04 -1.51950973e+04 2.25914822e+04 37 -1.20396415e+03 -7.48090494e+02 1.31162412e+03 | -1.20396415e+03 -7.48090494e+02 1.31162412e+03 38 -8.01717552e+02 4.67420156e+01 5.69807871e+02 | -8.01717552e+02 4.67420156e+01 5.69807871e+02 39 -3.17711090e+04 -1.94278733e+03 7.44962658e+04 | -3.17711090e+04 -1.94278733e+03 7.44962658e+04 40 -2.26704831e+03 -6.32129953e+03 -7.11295524e+03 | -2.26704831e+03 -6.32129953e+03 -7.11295524e+03 41 6.26026316e+03 -2.10820274e+04 -1.22048032e+04 | 6.26026316e+03 -2.10820274e+04 -1.22048032e+04 42 -5.02313242e+05 -1.56323359e+06 -2.66813081e+06 | -5.02313242e+05 -1.56323359e+06 -2.66813081e+06 43 1.76824338e+06 8.21235993e+05 3.66087066e+06 | 1.76824338e+06 8.21235993e+05 3.66087066e+06 44 2.53939577e+04 -1.44941554e+04 2.52569084e+03 | 2.53939577e+04 -1.44941554e+04 2.52569084e+03 45 2.00326505e+02 1.92096667e+02 3.19486876e+02 | 2.00326505e+02 1.92096667e+02 3.19486876e+02 46 -2.14088084e+04 3.00639618e+04 1.36078785e+04 | -2.14088084e+04 3.00639618e+04 1.36078785e+04 47 4.67602407e+03 4.63144478e+03 8.98043753e+03 | 4.67602407e+03 4.63144478e+03 8.98043753e+03 48 -2.04743551e+04 -2.74106102e+04 -3.76678226e+04 | -2.04743551e+04 -2.74106102e+04 -3.76678226e+04 49 3.54066926e+04 1.49032965e+04 1.97566883e+04 | 3.54066926e+04 1.49032965e+04 1.97566883e+04 50 3.06415898e+06 -3.57426696e+06 3.24447188e+06 | 3.06415898e+06 -3.57426696e+06 3.24447188e+06 51 -1.77273003e+02 9.80782575e+01 2.77428815e+02 | -1.77273003e+02 9.80782575e+01 2.77428815e+02 52 3.15620649e+04 1.87685709e+03 -7.33706728e+04 | 3.15620649e+04 1.87685709e+03 -7.33706728e+04 53 -2.13188387e+04 -1.33373513e+04 5.32669352e+02 | -2.13188387e+04 -1.33373513e+04 5.32669352e+02 54 -1.69943713e+04 1.42937287e+04 1.85838140e+04 | -1.69943713e+04 1.42937287e+04 1.85838140e+04 55 -1.11641459e+02 1.83320169e+03 1.11622154e+03 | -1.11641459e+02 1.83320169e+03 1.11622154e+03 56 -2.77591274e+03 -9.54981722e+02 3.58072535e+02 | -2.77591274e+03 -9.54981722e+02 3.58072535e+02 57 -4.38222194e+04 -8.94233617e+04 5.23284403e+05 | -4.38222194e+04 -8.94233617e+04 5.23284403e+05 58 -9.02485281e+04 1.13001111e+05 -5.21165772e+05 | -9.02485281e+04 1.13001111e+05 -5.21165772e+05 59 1.16804828e+02 4.77375334e+01 -2.63123188e+01 | 1.16804828e+02 4.77375334e+01 -2.63123188e+01 60 -2.67344565e+03 -1.89480668e+03 -2.28149278e+03 | -2.67344565e+03 -1.89480668e+03 -2.28149278e+03 61 3.66473736e+03 1.84102448e+03 3.12487686e+03 | 3.66473736e+03 1.84102448e+03 3.12487686e+03 62 2.06483274e+04 1.12410057e+04 -7.15637621e+02 | 2.06483274e+04 1.12410057e+04 -7.15637621e+02 63 1.69941161e+03 1.00848471e+03 7.77977890e+01 | 1.69941161e+03 1.00848471e+03 7.77977890e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [46, 40, 63, 45, 26, 13, 36, 16, 10, 41, 8, 61, 28, 5, 30, 57, 7, 24, 49, 29, 38, 59, 44, 33, 17, 51, 4, 55, 12, 19, 14, 52, 47, 23, 43, 48, 6, 54, 20, 58, 1, 9, 60, 34, 22, 3, 0, 32, 35, 18, 53, 25, 31, 50, 37, 27, 62, 15, 39, 21, 42, 11, 56, 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)) = -9.90936912031 V(r_1,...,r_N) = -9.90936912031 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 2.37786971e-02 2.73568802e-02 3.27497938e-02 | 2.37786971e-02 2.73568802e-02 3.27497938e-02 1 -2.83636961e-01 2.49987614e-01 4.15872784e-01 | -2.83636961e-01 2.49987614e-01 4.15872784e-01 2 4.09653197e-02 3.49569766e-01 3.39591797e-01 | 4.09653197e-02 3.49569766e-01 3.39591797e-01 3 -2.47299525e-01 6.70065240e-01 1.76072176e+00 | -2.47299525e-01 6.70065240e-01 1.76072176e+00 4 1.62439762e-02 9.47395206e-02 2.00096976e-02 | 1.62439762e-02 9.47395206e-02 2.00096976e-02 5 -9.09858001e-02 1.92370165e-01 5.95745242e-02 | -9.09858001e-02 1.92370165e-01 5.95745242e-02 6 5.26727750e-01 -8.03359074e-02 -3.37427440e-01 | 5.26727750e-01 -8.03359074e-02 -3.37427440e-01 7 2.41659270e-02 -1.95374398e-01 -9.42742653e-03 | 2.41659270e-02 -1.95374398e-01 -9.42742653e-03 8 6.60490062e-02 4.14888066e-02 5.37707723e-02 | 6.60490062e-02 4.14888066e-02 5.37707723e-02 9 -3.22586200e-02 2.08517086e-02 4.08718276e-03 | -3.22586200e-02 2.08517086e-02 4.08718276e-03 10 7.83231998e-01 3.83040459e-01 7.81888029e-01 | 7.83231998e-01 3.83040459e-01 7.81888029e-01 11 -8.97730810e-01 -2.75325015e-01 -6.82012856e-01 | -8.97730810e-01 -2.75325015e-01 -6.82012856e-01 12 6.33644415e-01 6.28900107e-01 5.66656464e-01 | 6.33644415e-01 6.28900107e-01 5.66656464e-01 13 -6.82394838e-01 -5.82199982e-01 -5.80641185e-01 | -6.82394838e-01 -5.82199982e-01 -5.80641185e-01 14 -9.42295484e-02 3.29981721e-02 1.88250959e-01 | -9.42295484e-02 3.29981721e-02 1.88250959e-01 15 -1.04293502e+00 2.29472387e-01 4.40507808e-01 | -1.04293502e+00 2.29472387e-01 4.40507808e-01 16 3.99040713e-01 5.71660057e-01 -6.60272547e-02 | 3.99040713e-01 5.71660057e-01 -6.60272547e-02 17 -2.40653095e-01 -2.85667393e-01 2.07483487e-01 | -2.40653095e-01 -2.85667393e-01 2.07483487e-01 18 -9.96823096e-02 -2.66068520e-01 2.95031662e-02 | -9.96823096e-02 -2.66068520e-01 2.95031662e-02 19 1.62133594e-01 -3.97004199e-01 4.48702171e-01 | 1.62133594e-01 -3.97004199e-01 4.48702171e-01 20 3.61349369e-01 -8.69815733e-01 -2.09766678e+00 | 3.61349369e-01 -8.69815733e-01 -2.09766678e+00 21 3.60528469e-01 -1.34339531e+00 6.67572901e-01 | 3.60528469e-01 -1.34339531e+00 6.67572901e-01 22 1.19705836e-01 -8.27183948e-02 -7.89709798e-02 | 1.19705836e-01 -8.27183948e-02 -7.89709798e-02 23 4.66650655e-01 -2.69689353e-01 1.58812624e-01 | 4.66650655e-01 -2.69689353e-01 1.58812624e-01 24 -1.16755592e-01 -1.29065606e-01 2.81612291e-01 | -1.16755592e-01 -1.29065606e-01 2.81612291e-01 25 1.88867907e+00 -1.26980041e+00 8.78239783e-01 | 1.88867907e+00 -1.26980041e+00 8.78239783e-01 26 4.59730989e-01 4.31612761e-01 5.21939488e-01 | 4.59730989e-01 4.31612761e-01 5.21939488e-01 27 -5.66634120e-01 -5.85179183e-01 -3.56516885e-01 | -5.66634120e-01 -5.85179183e-01 -3.56516885e-01 28 -1.98950684e+00 1.35139198e+00 -1.00421078e+00 | -1.98950684e+00 1.35139198e+00 -1.00421078e+00 29 -8.46107767e-02 -2.13327075e-02 -3.14570689e-02 | -8.46107767e-02 -2.13327075e-02 -3.14570689e-02 30 -8.88548887e-02 1.90262007e-01 -4.82498780e-01 | -8.88548887e-02 1.90262007e-01 -4.82498780e-01 31 8.90676112e-03 -6.29174546e-02 8.60331910e-03 | 8.90676112e-03 -6.29174546e-02 8.60331910e-03 32 2.20574110e-01 3.69130142e-01 3.52871379e-01 | 2.20574110e-01 3.69130142e-01 3.52871379e-01 33 9.44908949e-01 -1.01313492e+00 4.83308997e-01 | 9.44908949e-01 -1.01313492e+00 4.83308997e-01 34 1.10795699e-01 2.37705029e-02 -2.73049314e-01 | 1.10795699e-01 2.37705029e-02 -2.73049314e-01 35 -1.71310818e-01 4.66248633e-01 3.29229417e-01 | -1.71310818e-01 4.66248633e-01 3.29229417e-01 36 -1.07339234e+00 7.60909188e-01 -7.90921326e-01 | -1.07339234e+00 7.60909188e-01 -7.90921326e-01 37 -6.58255517e-02 -2.25291552e-02 -9.60187425e-02 | -6.58255517e-02 -2.25291552e-02 -9.60187425e-02 38 9.90042052e-02 1.85139663e-02 2.59293617e-02 | 9.90042052e-02 1.85139663e-02 2.59293617e-02 39 -3.98082969e-02 1.19153973e-02 -1.17853769e-01 | -3.98082969e-02 1.19153973e-02 -1.17853769e-01 40 2.52421148e-02 1.72162901e-01 9.05839709e-02 | 2.52421148e-02 1.72162901e-01 9.05839709e-02 41 -5.18957356e-01 9.17430900e-01 1.86909272e-01 | -5.18957356e-01 9.17430900e-01 1.86909272e-01 42 6.26421826e-01 6.62142849e-01 3.01250424e-01 | 6.26421826e-01 6.62142849e-01 3.01250424e-01 43 -7.81911662e-01 -6.31205529e-01 -2.75970833e-01 | -7.81911662e-01 -6.31205529e-01 -2.75970833e-01 44 -3.74725234e-02 7.74377579e-02 -5.51925854e-02 | -3.74725234e-02 7.74377579e-02 -5.51925854e-02 45 -2.59098950e-02 -1.09773589e-02 -2.12553348e-02 | -2.59098950e-02 -1.09773589e-02 -2.12553348e-02 46 4.95312332e-01 -9.02119610e-01 -3.09087356e-01 | 4.95312332e-01 -9.02119610e-01 -3.09087356e-01 47 3.01661507e-01 1.86806814e-01 -5.17078227e-01 | 3.01661507e-01 1.86806814e-01 -5.17078227e-01 48 3.44228258e-01 1.75171775e-01 2.31190190e-01 | 3.44228258e-01 1.75171775e-01 2.31190190e-01 49 1.49735615e-01 -4.49513429e-01 2.75401116e-01 | 1.49735615e-01 -4.49513429e-01 2.75401116e-01 50 -2.34710238e-01 3.89854876e-01 1.42203515e-01 | -2.34710238e-01 3.89854876e-01 1.42203515e-01 51 -1.59089720e-01 -2.65852831e-01 -2.49427792e-01 | -1.59089720e-01 -2.65852831e-01 -2.49427792e-01 52 4.73253132e-02 -1.42973773e-01 -8.65729858e-01 | 4.73253132e-02 -1.42973773e-01 -8.65729858e-01 53 3.88244304e-01 3.23713865e-01 -5.49320422e-01 | 3.88244304e-01 3.23713865e-01 -5.49320422e-01 54 1.87162051e-01 5.47030707e-02 -4.43991009e-02 | 1.87162051e-01 5.47030707e-02 -4.43991009e-02 55 -1.02421311e-01 -1.41840952e-01 -6.98626672e-02 | -1.02421311e-01 -1.41840952e-01 -6.98626672e-02 56 5.63139749e-01 1.01787303e+00 -8.21192230e-01 | 5.63139749e-01 1.01787303e+00 -8.21192230e-01 57 -2.19231271e-01 9.90130004e-02 2.26359479e-01 | -2.19231271e-01 9.90130004e-02 2.26359479e-01 58 5.80583121e-01 7.45556521e-01 -4.35361010e-02 | 5.80583121e-01 7.45556521e-01 -4.35361010e-02 59 -7.00188207e-01 -8.24117146e-01 3.11526186e-03 | -7.00188207e-01 -8.24117146e-01 3.11526186e-03 60 -4.02850139e-01 -1.24624382e-01 3.37268129e-01 | -4.02850139e-01 -1.24624382e-01 3.37268129e-01 61 -3.80768833e-02 -1.12623872e-02 -3.45109913e-02 | -3.80768833e-02 -1.12623872e-02 -3.45109913e-02 62 -2.95276855e-01 -6.62968525e-01 2.48720673e-02 | -2.95276855e-01 -6.62968525e-01 2.48720673e-02 63 -1.26989601e-03 -1.91132428e-02 -1.53793026e-02 | -1.26989601e-03 -1.91132428e-02 -1.53793026e-02 ------------------------------------------------------------------------------------------------------------------------- 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 = [17, 33, 59, 35, 9, 57, 38, 19, 11, 4, 48, 8, 41, 39, 29, 34, 30, 0, 60, 7, 27, 26, 49, 51, 55, 63, 21, 20, 40, 14, 16, 53, 56, 1, 15, 3, 62, 46, 6, 13, 28, 12, 43, 42, 61, 50, 37, 52, 10, 22, 45, 23, 47, 31, 58, 24, 32, 5, 54, 2, 18, 44, 36, 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)) = 11475.5984007 V(r_1,...,r_N) = 11475.5984007 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 1.53710025e+00 1.52659616e+00 1.70575204e+00 | 1.53710025e+00 1.52659616e+00 1.70575204e+00 1 -2.11390115e+03 2.00025344e+03 -7.09297619e+02 | -2.11390115e+03 2.00025344e+03 -7.09297619e+02 2 1.40532120e+00 -1.10917068e+00 2.27385566e+00 | 1.40532120e+00 -1.10917068e+00 2.27385566e+00 3 -2.82858191e+02 1.32698426e+02 -3.13180655e+02 | -2.82858191e+02 1.32698426e+02 -3.13180655e+02 4 2.01077061e+03 -2.12527417e+03 6.22308787e+02 | 2.01077061e+03 -2.12527417e+03 6.22308787e+02 5 8.99276896e+01 1.12351489e+02 7.37584174e+01 | 8.99276896e+01 1.12351489e+02 7.37584174e+01 6 -4.16937297e+03 -9.26121642e+02 -3.34331012e+03 | -4.16937297e+03 -9.26121642e+02 -3.34331012e+03 7 3.73640952e+03 5.63350647e+02 3.55239144e+03 | 3.73640952e+03 5.63350647e+02 3.55239144e+03 8 -1.71474217e+02 -2.46412087e+02 -2.90496168e+02 | -1.71474217e+02 -2.46412087e+02 -2.90496168e+02 9 -5.65546966e+02 8.55452210e+02 -2.49034813e+02 | -5.65546966e+02 8.55452210e+02 -2.49034813e+02 10 -2.05051809e+03 -1.35227224e+03 -1.84862922e+03 | -2.05051809e+03 -1.35227224e+03 -1.84862922e+03 11 2.10151330e+03 1.35983378e+03 1.77747463e+03 | 2.10151330e+03 1.35983378e+03 1.77747463e+03 12 6.98712558e+02 -6.56089984e+02 5.67835973e+02 | 6.98712558e+02 -6.56089984e+02 5.67835973e+02 13 1.43964588e+00 1.62874698e+00 5.74284184e+00 | 1.43964588e+00 1.62874698e+00 5.74284184e+00 14 2.95919104e+02 -1.33070282e+02 3.01961012e+02 | 2.95919104e+02 -1.33070282e+02 3.01961012e+02 15 1.17203169e+03 -3.27214501e+02 -7.15438840e+02 | 1.17203169e+03 -3.27214501e+02 -7.15438840e+02 16 5.19218259e-02 8.82825509e-01 1.34032300e+00 | 5.19218259e-02 8.82825509e-01 1.34032300e+00 17 3.27205481e+01 -3.28242966e+01 -2.06463820e+01 | 3.27205481e+01 -3.28242966e+01 -2.06463820e+01 18 -1.80660655e+02 -2.01732911e+02 -2.54783822e+02 | -1.80660655e+02 -2.01732911e+02 -2.54783822e+02 19 1.76265476e+02 2.04750459e+02 2.54613445e+02 | 1.76265476e+02 2.04750459e+02 2.54613445e+02 20 4.42545038e+02 3.62900584e+02 -2.32491056e+02 | 4.42545038e+02 3.62900584e+02 -2.32491056e+02 21 7.50244618e+03 -2.25714389e+04 -1.09356562e+04 | 7.50244618e+03 -2.25714389e+04 -1.09356562e+04 22 -3.03369030e+01 3.01989961e+01 2.37241998e+01 | -3.03369030e+01 3.01989961e+01 2.37241998e+01 23 -3.06522597e+03 2.45006209e+03 -3.23173692e+03 | -3.06522597e+03 2.45006209e+03 -3.23173692e+03 24 1.69392653e-01 -5.06450116e-01 2.55415659e+00 | 1.69392653e-01 -5.06450116e-01 2.55415659e+00 25 6.66513117e+03 -7.66694888e+03 -9.26632244e+03 | 6.66513117e+03 -7.66694888e+03 -9.26632244e+03 26 3.31615650e+02 1.71627847e+02 -4.56629860e+02 | 3.31615650e+02 1.71627847e+02 -4.56629860e+02 27 6.54810886e+01 1.40900482e+02 1.02320598e+02 | 6.54810886e+01 1.40900482e+02 1.02320598e+02 28 -2.43841266e+02 -6.56032954e+02 -4.73103632e+02 | -2.43841266e+02 -6.56032954e+02 -4.73103632e+02 29 2.90909481e+02 6.83438419e+02 4.86544874e+02 | 2.90909481e+02 6.83438419e+02 4.86544874e+02 30 -7.08783996e+03 7.36329087e+03 9.60931375e+03 | -7.08783996e+03 7.36329087e+03 9.60931375e+03 31 -3.53923640e+02 2.63342815e+02 -4.15088612e+02 | -3.53923640e+02 2.63342815e+02 -4.15088612e+02 32 -3.98232959e+00 -1.34588561e+01 -2.06849754e+01 | -3.98232959e+00 -1.34588561e+01 -2.06849754e+01 33 8.83560368e+03 -6.82512690e+03 -6.64050842e+03 | 8.83560368e+03 -6.82512690e+03 -6.64050842e+03 34 1.82242841e+02 9.41923791e+01 -1.95001572e+02 | 1.82242841e+02 9.41923791e+01 -1.95001572e+02 35 -4.04154325e+00 -4.72747421e+01 8.35800497e+01 | -4.04154325e+00 -4.72747421e+01 8.35800497e+01 36 2.53494780e+01 -9.37386778e+01 2.89183142e+01 | 2.53494780e+01 -9.37386778e+01 2.89183142e+01 37 -1.96737424e+02 -3.63001862e+02 4.10079620e+02 | -1.96737424e+02 -3.63001862e+02 4.10079620e+02 38 -9.03856375e+03 6.84260085e+03 6.83554249e+03 | -9.03856375e+03 6.84260085e+03 6.83554249e+03 39 -5.34366171e+02 -4.34879097e+02 3.45862054e+02 | -5.34366171e+02 -4.34879097e+02 3.45862054e+02 40 6.94766690e+00 -1.21194871e+00 5.61523857e+00 | 6.94766690e+00 -1.21194871e+00 5.61523857e+00 41 8.69576734e+02 -2.08256373e+02 -2.02583129e+02 | 8.69576734e+02 -2.08256373e+02 -2.02583129e+02 42 3.42385558e+02 1.37008297e+02 -2.72350218e+02 | 3.42385558e+02 1.37008297e+02 -2.72350218e+02 43 1.74167852e+03 -1.08737461e+03 -1.60349615e+03 | 1.74167852e+03 -1.08737461e+03 -1.60349615e+03 44 2.77700066e+01 -6.38613675e+01 1.98513563e+01 | 2.77700066e+01 -6.38613675e+01 1.98513563e+01 45 1.21352443e+00 9.41002325e+00 7.23316219e+00 | 1.21352443e+00 9.41002325e+00 7.23316219e+00 46 -1.04606883e+03 4.93149635e+02 3.38842828e+01 | -1.04606883e+03 4.93149635e+02 3.38842828e+01 47 -1.19573908e+00 2.35077407e-01 -7.91917275e-01 | -1.19573908e+00 2.35077407e-01 -7.91917275e-01 48 -1.21798694e+01 1.00022005e+01 2.46440705e+01 | -1.21798694e+01 1.00022005e+01 2.46440705e+01 49 -1.27395086e+00 -4.60137910e+00 -4.17379300e+00 | -1.27395086e+00 -4.60137910e+00 -4.17379300e+00 50 -4.75419347e+03 1.90482461e+04 1.23814405e+04 | -4.75419347e+03 1.90482461e+04 1.23814405e+04 51 3.23840328e+02 1.07269652e+03 1.78228423e+03 | 3.23840328e+02 1.07269652e+03 1.78228423e+03 52 -6.62126859e+03 -7.00586195e+03 -2.60351717e+03 | -6.62126859e+03 -7.00586195e+03 -2.60351717e+03 53 7.05285567e+03 7.28787355e+03 2.29062095e+03 | 7.05285567e+03 7.28787355e+03 2.29062095e+03 54 -9.01654634e+01 -3.22695530e+01 -2.23038874e+01 | -9.01654634e+01 -3.22695530e+01 -2.23038874e+01 55 8.97880138e+01 3.34281951e+01 2.48378904e+01 | 8.97880138e+01 3.34281951e+01 2.48378904e+01 56 -1.20735871e+03 3.58669337e+02 6.65656047e+02 | -1.20735871e+03 3.58669337e+02 6.65656047e+02 57 -3.18898649e+01 4.27273743e+01 -3.02732212e+01 | -3.18898649e+01 4.27273743e+01 -3.02732212e+01 58 3.41090314e+02 -2.71523915e+02 3.72026166e+02 | 3.41090314e+02 -2.71523915e+02 3.72026166e+02 59 1.87840082e+01 2.18010236e+01 4.11952263e+01 | 1.87840082e+01 2.18010236e+01 4.11952263e+01 60 -1.71202871e+03 1.04151363e+03 1.64194719e+03 | -1.71202871e+03 1.04151363e+03 1.64194719e+03 61 6.09790363e-01 2.33320369e+00 1.45527637e+00 | 6.09790363e-01 2.33320369e+00 1.45527637e+00 62 -5.86451730e+02 -1.45232182e+02 -3.67853085e+02 | -5.86451730e+02 -1.45232182e+02 -3.67853085e+02 63 6.80527517e+02 3.00343738e+02 3.36845758e+02 | 6.80527517e+02 3.00343738e+02 3.36845758e+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, 55, 56, 53, 31, 46, 27, 33, 21, 22, 43, 60, 39, 20, 36, 34, 52, 28, 51, 48, 13, 8, 9, 62, 26, 42, 24, 6, 17, 37, 35, 4, 59, 7, 15, 30, 14, 29, 0, 12, 44, 63, 25, 10, 40, 54, 5, 49, 19, 47, 57, 18, 16, 3, 45, 1, 2, 50, 61, 32, 11, 58, 23, 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)) = 34770.4935232 V(r_1,...,r_N) = 34770.4935232 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 -6.41187798e+03 -5.59778322e+03 -4.93943719e+03 | -6.41187798e+03 -5.59778322e+03 -4.93943719e+03 1 6.35699510e+03 5.47107028e+03 4.92809238e+03 | 6.35699510e+03 5.47107028e+03 4.92809238e+03 2 7.00714965e+01 9.29191827e+01 -2.49751830e+01 | 7.00714965e+01 9.29191827e+01 -2.49751830e+01 3 -1.04808088e+02 -5.58296072e+01 1.79296837e+00 | -1.04808088e+02 -5.58296072e+01 1.79296837e+00 4 -1.26704804e+00 5.30535013e-01 -2.61666131e+00 | -1.26704804e+00 5.30535013e-01 -2.61666131e+00 5 -3.29371590e+04 3.74967781e+04 -1.39337149e+04 | -3.29371590e+04 3.74967781e+04 -1.39337149e+04 6 -4.36753454e+01 -7.00562842e+00 -3.75745171e+01 | -4.36753454e+01 -7.00562842e+00 -3.75745171e+01 7 1.08457984e+01 5.50312254e+01 5.33439480e+01 | 1.08457984e+01 5.50312254e+01 5.33439480e+01 8 -1.83786779e+03 -3.58474045e+03 -2.01041625e+03 | -1.83786779e+03 -3.58474045e+03 -2.01041625e+03 9 1.93257243e+03 3.43344265e+03 1.82417859e+03 | 1.93257243e+03 3.43344265e+03 1.82417859e+03 10 -2.32019941e+03 -1.76072241e+03 -1.24937401e+03 | -2.32019941e+03 -1.76072241e+03 -1.24937401e+03 11 2.32022970e+03 1.75910636e+03 1.24642059e+03 | 2.32022970e+03 1.75910636e+03 1.24642059e+03 12 -2.70165023e+02 -3.02903500e+02 -1.57398340e+02 | -2.70165023e+02 -3.02903500e+02 -1.57398340e+02 13 2.33081440e+03 -2.52984900e+03 -3.05561694e+03 | 2.33081440e+03 -2.52984900e+03 -3.05561694e+03 14 -1.55993444e+02 -3.02243653e+02 1.04023707e+02 | -1.55993444e+02 -3.02243653e+02 1.04023707e+02 15 1.05294542e+02 2.75708125e+02 1.53090675e+02 | 1.05294542e+02 2.75708125e+02 1.53090675e+02 16 -1.66584494e+03 3.39199695e+01 -1.20712318e+03 | -1.66584494e+03 3.39199695e+01 -1.20712318e+03 17 1.49101188e+03 3.25979196e+01 1.00448487e+03 | 1.49101188e+03 3.25979196e+01 1.00448487e+03 18 -1.25416770e+01 6.08057224e+00 -6.33045400e+00 | -1.25416770e+01 6.08057224e+00 -6.33045400e+00 19 -1.77273885e+02 1.31749031e+01 -1.21673700e+03 | -1.77273885e+02 1.31749031e+01 -1.21673700e+03 20 1.00643147e+01 -1.56633652e+02 4.21719369e+01 | 1.00643147e+01 -1.56633652e+02 4.21719369e+01 21 1.74508375e+02 6.19236672e+01 1.35789907e+02 | 1.74508375e+02 6.19236672e+01 1.35789907e+02 22 -2.87585854e+01 6.47907518e+00 -6.05320030e+01 | -2.87585854e+01 6.47907518e+00 -6.05320030e+01 23 2.11394044e+01 2.45733645e+01 3.46825465e+00 | 2.11394044e+01 2.45733645e+01 3.46825465e+00 24 -1.52566862e+01 2.27791412e+02 -1.74346342e+02 | -1.52566862e+01 2.27791412e+02 -1.74346342e+02 25 -5.83949831e+03 -1.25497228e+04 1.28098034e+04 | -5.83949831e+03 -1.25497228e+04 1.28098034e+04 26 5.77871643e+03 1.25878457e+04 -1.28562739e+04 | 5.77871643e+03 1.25878457e+04 -1.28562739e+04 27 7.70548758e+00 5.16148785e+00 3.14693690e+00 | 7.70548758e+00 5.16148785e+00 3.14693690e+00 28 2.39127880e+03 -4.33143279e+04 -6.13828337e+04 | 2.39127880e+03 -4.33143279e+04 -6.13828337e+04 29 -2.14454326e+03 4.28624333e+04 6.13100646e+04 | -2.14454326e+03 4.28624333e+04 6.13100646e+04 30 1.66829693e+02 -2.57952975e+01 1.20636645e+03 | 1.66829693e+02 -2.57952975e+01 1.20636645e+03 31 -5.56062053e+02 6.85970288e+02 -3.69730055e+02 | -5.56062053e+02 6.85970288e+02 -3.69730055e+02 32 -1.42685210e+00 -2.43369765e+00 -2.54535627e+00 | -1.42685210e+00 -2.43369765e+00 -2.54535627e+00 33 -7.51403781e+02 -1.34639497e+03 4.60501365e+02 | -7.51403781e+02 -1.34639497e+03 4.60501365e+02 34 8.90721628e+02 8.86184266e+02 -1.08256127e+03 | 8.90721628e+02 8.86184266e+02 -1.08256127e+03 35 1.96354709e+02 1.22401845e+02 9.12745499e+01 | 1.96354709e+02 1.22401845e+02 9.12745499e+01 36 1.22231423e+02 -1.76992846e+02 6.41610672e+01 | 1.22231423e+02 -1.76992846e+02 6.41610672e+01 37 -1.08625589e+03 -7.96225914e+02 6.08095855e+02 | -1.08625589e+03 -7.96225914e+02 6.08095855e+02 38 -5.81922180e+02 2.97821195e+02 3.22358043e+02 | -5.81922180e+02 2.97821195e+02 3.22358043e+02 39 -4.53320531e+03 -6.62761418e+03 4.55727602e+03 | -4.53320531e+03 -6.62761418e+03 4.55727602e+03 40 3.28629014e+04 -3.75673605e+04 1.40564222e+04 | 3.28629014e+04 -3.75673605e+04 1.40564222e+04 41 -3.00891423e+03 1.94642532e+03 -3.68640101e+03 | -3.00891423e+03 1.94642532e+03 -3.68640101e+03 42 -2.05769935e+03 2.83059196e+03 3.19422691e+03 | -2.05769935e+03 2.83059196e+03 3.19422691e+03 43 2.42865522e+03 -4.16155382e+03 -4.44022305e+03 | 2.42865522e+03 -4.16155382e+03 -4.44022305e+03 44 -1.20687957e+04 -5.88313735e+04 -3.27177591e+04 | -1.20687957e+04 -5.88313735e+04 -3.27177591e+04 45 1.53445230e+04 5.66025956e+04 3.61758535e+04 | 1.53445230e+04 5.66025956e+04 3.61758535e+04 46 6.94629895e+02 8.77088986e+02 -6.07130366e+02 | 6.94629895e+02 8.77088986e+02 -6.07130366e+02 47 1.43780313e+02 2.07281477e+02 2.91593279e+02 | 1.43780313e+02 2.07281477e+02 2.91593279e+02 48 -4.02878325e+03 -9.57458766e+02 -4.25746093e+03 | -4.02878325e+03 -9.57458766e+02 -4.25746093e+03 49 3.98865933e+03 8.85075644e+02 4.18063506e+03 | 3.98865933e+03 8.85075644e+02 4.18063506e+03 50 -5.89870907e+03 -1.30950425e+04 -8.80664116e+03 | -5.89870907e+03 -1.30950425e+04 -8.80664116e+03 51 5.96371278e+03 1.31883443e+04 8.77388825e+03 | 5.96371278e+03 1.31883443e+04 8.77388825e+03 52 4.69050468e+03 6.72502591e+03 -4.30473501e+03 | 4.69050468e+03 6.72502591e+03 -4.30473501e+03 53 4.06810936e+00 -3.09754581e-01 1.05371918e+00 | 4.06810936e+00 -3.09754581e-01 1.05371918e+00 54 -9.80964792e+01 4.98976606e+01 6.91514198e+01 | -9.80964792e+01 4.98976606e+01 6.91514198e+01 55 1.61088161e+00 -3.32618005e-01 -8.68921177e-01 | 1.61088161e+00 -3.32618005e-01 -8.68921177e-01 56 -2.20577740e+03 -9.35989467e+02 -2.87193927e+03 | -2.20577740e+03 -9.35989467e+02 -2.87193927e+03 57 2.06670988e+03 1.03226193e+03 2.79716510e+03 | 2.06670988e+03 1.03226193e+03 2.79716510e+03 58 5.04897060e+02 -1.99668403e+02 4.67249453e+02 | 5.04897060e+02 -1.99668403e+02 4.67249453e+02 59 1.24082456e+01 1.15557117e+01 1.45178630e+01 | 1.24082456e+01 1.15557117e+01 1.45178630e+01 60 -2.78138530e+03 3.40409017e+03 3.70547461e+03 | -2.78138530e+03 3.40409017e+03 3.70547461e+03 61 5.37186775e+02 6.70356541e+02 7.95926462e+02 | 5.37186775e+02 6.70356541e+02 7.95926462e+02 62 -1.13545195e+02 -1.20939457e+02 -2.32002676e+02 | -1.13545195e+02 -1.20939457e+02 -2.32002676e+02 63 1.17079340e+02 1.37710770e+02 2.42234674e+02 | 1.17079340e+02 1.37710770e+02 2.42234674e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [16, 49, 23, 61, 9, 53, 10, 12, 13, 4, 6, 18, 7, 8, 47, 60, 0, 32, 11, 42, 37, 28, 24, 2, 22, 30, 39, 44, 21, 41, 25, 34, 17, 58, 31, 52, 62, 20, 56, 26, 50, 29, 19, 46, 27, 59, 43, 14, 55, 1, 40, 63, 35, 5, 57, 48, 38, 54, 33, 45, 15, 3, 36, 51] 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)) = 199421.741448 V(r_1,...,r_N) = 199421.741448 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 -4.56313427e+01 -3.54910166e+01 -6.52745257e+01 | -4.56313427e+01 -3.54910166e+01 -6.52745257e+01 1 -2.28531963e+05 1.40947441e+05 -6.94945601e+04 | -2.28531963e+05 1.40947441e+05 -6.94945601e+04 2 8.96431395e+01 8.71483808e+01 -2.55892784e+02 | 8.96431395e+01 8.71483808e+01 -2.55892784e+02 3 -4.68994007e+02 -4.19576579e+02 5.67733399e+02 | -4.68994007e+02 -4.19576579e+02 5.67733399e+02 4 2.28445721e+05 -1.41109207e+05 6.97567166e+04 | 2.28445721e+05 -1.41109207e+05 6.97567166e+04 5 3.24415285e+04 1.13176103e+04 -2.05140144e+04 | 3.24415285e+04 1.13176103e+04 -2.05140144e+04 6 -2.23640086e+01 1.62761287e+01 9.63054293e-01 | -2.23640086e+01 1.62761287e+01 9.63054293e-01 7 -1.84461272e+03 1.02688020e+03 -8.28543547e+02 | -1.84461272e+03 1.02688020e+03 -8.28543547e+02 8 -2.18820509e+02 -2.46951862e+02 -2.39982842e+02 | -2.18820509e+02 -2.46951862e+02 -2.39982842e+02 9 1.09500465e+04 -2.75814252e+03 -1.33139562e+04 | 1.09500465e+04 -2.75814252e+03 -1.33139562e+04 10 5.97872270e+01 -3.31332598e+01 -2.13212239e+02 | 5.97872270e+01 -3.31332598e+01 -2.13212239e+02 11 9.40779387e+01 7.91082737e+01 2.84867574e+01 | 9.40779387e+01 7.91082737e+01 2.84867574e+01 12 -7.72147180e+03 -1.06031740e+03 -4.53069056e+03 | -7.72147180e+03 -1.06031740e+03 -4.53069056e+03 13 7.99878636e+03 8.67642081e+02 4.81645787e+03 | 7.99878636e+03 8.67642081e+02 4.81645787e+03 14 -1.11016250e+04 3.07757468e+03 1.32943891e+04 | -1.11016250e+04 3.07757468e+03 1.32943891e+04 15 -7.81583707e+04 -5.91036855e+04 1.92947942e+04 | -7.81583707e+04 -5.91036855e+04 1.92947942e+04 16 -8.06347755e+01 -5.29522444e+01 -4.48537801e+01 | -8.06347755e+01 -5.29522444e+01 -4.48537801e+01 17 -1.06899145e+03 -5.64789779e+03 -5.38678898e+04 | -1.06899145e+03 -5.64789779e+03 -5.38678898e+04 18 1.20987443e+02 4.54147064e+01 -2.35771680e+02 | 1.20987443e+02 4.54147064e+01 -2.35771680e+02 19 -1.34851287e+03 1.01820146e+03 -5.69780524e+02 | -1.34851287e+03 1.01820146e+03 -5.69780524e+02 20 1.37920335e+04 -3.32170470e+04 7.02958583e+03 | 1.37920335e+04 -3.32170470e+04 7.02958583e+03 21 5.45276003e+04 -1.74291877e+04 -2.02629814e+04 | 5.45276003e+04 -1.74291877e+04 -2.02629814e+04 22 -2.70892805e+05 -9.41011873e+04 -2.58790311e+05 | -2.70892805e+05 -9.41011873e+04 -2.58790311e+05 23 2.55502724e+05 1.37443453e+05 3.03843082e+05 | 2.55502724e+05 1.37443453e+05 3.03843082e+05 24 -2.71089924e+02 -8.40246490e+02 -1.14647945e+03 | -2.71089924e+02 -8.40246490e+02 -1.14647945e+03 25 3.81764095e+04 -5.55854094e+04 -6.24351828e+04 | 3.81764095e+04 -5.55854094e+04 -6.24351828e+04 26 5.41695926e+00 -2.67367137e+02 -3.14700579e+02 | 5.41695926e+00 -2.67367137e+02 -3.14700579e+02 27 2.04335593e+02 2.93643677e+02 1.86937894e+02 | 2.04335593e+02 2.93643677e+02 1.86937894e+02 28 8.69062233e+04 5.32502034e+04 -2.43883247e+04 | 8.69062233e+04 5.32502034e+04 -2.43883247e+04 29 4.41361161e+02 4.65246059e+02 -8.46884661e+01 | 4.41361161e+02 4.65246059e+02 -8.46884661e+01 30 -3.64370782e+04 5.55111670e+04 6.30675498e+04 | -3.64370782e+04 5.55111670e+04 6.30675498e+04 31 -4.02611111e+02 9.92785938e+02 -1.43693163e+02 | -4.02611111e+02 9.92785938e+02 -1.43693163e+02 32 -1.06099980e+02 -2.91719147e+01 -8.91696934e+01 | -1.06099980e+02 -2.91719147e+01 -8.91696934e+01 33 -1.20181153e+05 7.89663483e+04 -6.01490260e+04 | -1.20181153e+05 7.89663483e+04 -6.01490260e+04 34 -4.37612848e+04 1.77552348e+04 2.09605086e+04 | -4.37612848e+04 1.77552348e+04 2.09605086e+04 35 -3.99298880e+03 -1.42835594e+03 4.10770457e+03 | -3.99298880e+03 -1.42835594e+03 4.10770457e+03 36 1.20135215e+05 -7.92421011e+04 6.04772959e+04 | 1.20135215e+05 -7.92421011e+04 6.04772959e+04 37 -1.58093380e+02 -1.38474650e+02 3.16486620e+02 | -1.58093380e+02 -1.38474650e+02 3.16486620e+02 38 -6.54771661e+04 -6.37234441e+04 -1.87708935e+05 | -6.54771661e+04 -6.37234441e+04 -1.87708935e+05 39 6.46965277e+04 6.31443301e+04 1.88146456e+05 | 6.46965277e+04 6.31443301e+04 1.88146456e+05 40 1.29065177e+04 -3.05173692e+04 -9.68471881e+01 | 1.29065177e+04 -3.05173692e+04 -9.68471881e+01 41 3.68932829e+02 -8.36147880e+02 -2.04363128e+02 | 3.68932829e+02 -8.36147880e+02 -2.04363128e+02 42 1.71031373e+02 -2.31298340e+02 3.06562293e+02 | 1.71031373e+02 -2.31298340e+02 3.06562293e+02 43 8.26641698e+02 1.07938261e+01 -9.28359573e+02 | 8.26641698e+02 1.07938261e+01 -9.28359573e+02 44 -1.37791916e+04 -7.93852181e+03 -2.71012249e+02 | -1.37791916e+04 -7.93852181e+03 -2.71012249e+02 45 1.37957305e+04 7.93168180e+03 2.84980675e+02 | 1.37957305e+04 7.93168180e+03 2.84980675e+02 46 -1.79359099e+02 8.71249719e+02 5.93799260e+00 | -1.79359099e+02 8.71249719e+02 5.93799260e+00 47 -1.07106714e+04 -9.84781952e+03 9.82260496e+03 | -1.07106714e+04 -9.84781952e+03 9.82260496e+03 48 -6.36865489e+01 1.13858374e+02 -1.24368968e+01 | -6.36865489e+01 1.13858374e+02 -1.24368968e+01 49 -1.48417710e+03 -1.25205021e+02 3.03363131e+03 | -1.48417710e+03 -1.25205021e+02 3.03363131e+03 50 -5.07413874e+04 1.32570610e+04 1.91515015e+04 | -5.07413874e+04 1.32570610e+04 1.91515015e+04 51 9.80612716e+01 1.34944781e+02 5.64029705e+01 | 9.80612716e+01 1.34944781e+02 5.64029705e+01 52 7.64773440e+02 5.28330859e+02 -3.64395270e+02 | 7.64773440e+02 5.28330859e+02 -3.64395270e+02 53 -3.52122068e+02 -1.73911362e+03 5.81456777e+02 | -3.52122068e+02 -1.73911362e+03 5.81456777e+02 54 -1.33845175e+02 -7.34997209e+01 -3.62075718e+01 | -1.33845175e+02 -7.34997209e+01 -3.62075718e+01 55 1.04862354e+02 8.01161988e+01 6.58956035e+01 | 1.04862354e+02 8.01161988e+01 6.58956035e+01 56 -4.90977122e+03 7.58195650e+03 9.55812471e+02 | -4.90977122e+03 7.58195650e+03 9.55812471e+02 57 -2.59078575e+04 -2.31638207e+04 3.09359827e+04 | -2.59078575e+04 -2.31638207e+04 3.09359827e+04 58 1.56758296e+04 1.78224206e+04 -3.28813630e+04 | 1.56758296e+04 1.78224206e+04 -3.28813630e+04 59 1.08382718e+04 4.71893311e+03 2.60413228e+03 | 1.08382718e+04 4.71893311e+03 2.60413228e+03 60 9.94709026e+03 9.64656457e+03 -8.92612327e+03 | 9.94709026e+03 9.64656457e+03 -8.92612327e+03 61 8.13194517e+01 1.86806064e+02 2.07638339e+02 | 8.13194517e+01 1.86806064e+02 2.07638339e+02 62 -1.82615052e+03 7.60003752e+02 -7.03917800e+02 | -1.82615052e+03 7.60003752e+02 -7.03917800e+02 63 2.21309438e+03 9.91713942e+02 2.05253589e+02 | 2.21309438e+03 9.91713942e+02 2.05253589e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [1, 0, 10, 53, 15, 46, 58, 63, 55, 42, 2, 62, 37, 14, 13, 4, 35, 33, 54, 48, 52, 40, 60, 29, 27, 26, 25, 24, 47, 23, 59, 61, 44, 17, 49, 16, 39, 12, 41, 36, 21, 38, 9, 57, 32, 50, 5, 28, 19, 34, 45, 56, 20, 3, 18, 8, 51, 43, 6, 30, 22, 31, 11, 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)) = 11043487.3224 V(r_1,...,r_N) = 11043487.3224 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 -1.02064083e+04 -1.80940605e+04 -2.41055484e+04 | -1.02064083e+04 -1.80940605e+04 -2.41055484e+04 1 1.80562616e+05 -6.15892741e+04 -2.27851887e+05 | 1.80562616e+05 -6.15892741e+04 -2.27851887e+05 2 -3.53589345e+05 -2.43070859e+05 -4.14915884e+05 | -3.53589345e+05 -2.43070859e+05 -4.14915884e+05 3 9.12544327e+04 4.01903864e+05 1.52910770e+05 | 9.12544327e+04 4.01903864e+05 1.52910770e+05 4 -2.86729140e+05 -2.98136527e+05 9.75699689e+04 | -2.86729140e+05 -2.98136527e+05 9.75699689e+04 5 3.24444387e+03 -4.44276315e+05 2.44120537e+05 | 3.24444387e+03 -4.44276315e+05 2.44120537e+05 6 -2.51914307e+05 1.40145136e+05 1.48352259e+05 | -2.51914307e+05 1.40145136e+05 1.48352259e+05 7 -8.80321971e+06 9.38027646e+06 -4.02371022e+06 | -8.80321971e+06 9.38027646e+06 -4.02371022e+06 8 -2.73080563e+04 -3.30831889e+04 -2.10380403e+04 | -2.73080563e+04 -3.30831889e+04 -2.10380403e+04 9 -8.55301017e+06 -9.14162666e+06 1.18208370e+07 | -8.55301017e+06 -9.14162666e+06 1.18208370e+07 10 9.21865480e+06 8.87710795e+06 -1.23654759e+07 | 9.21865480e+06 8.87710795e+06 -1.23654759e+07 11 2.34010581e+03 2.92063760e+02 -8.37685347e+02 | 2.34010581e+03 2.92063760e+02 -8.37685347e+02 12 -4.27438783e+05 -8.63841177e+05 -5.69099233e+05 | -4.27438783e+05 -8.63841177e+05 -5.69099233e+05 13 4.94887642e+05 7.58115991e+05 6.40559024e+05 | 4.94887642e+05 7.58115991e+05 6.40559024e+05 14 -1.89208187e+04 7.94892079e+05 1.63581437e+05 | -1.89208187e+04 7.94892079e+05 1.63581437e+05 15 -1.66640601e+06 -1.40105828e+06 1.31275730e+06 | -1.66640601e+06 -1.40105828e+06 1.31275730e+06 16 -8.68042903e+03 -1.13651276e+04 -5.27978469e+03 | -8.68042903e+03 -1.13651276e+04 -5.27978469e+03 17 -5.71296100e+05 -6.20394561e+05 6.66333830e+05 | -5.71296100e+05 -6.20394561e+05 6.66333830e+05 18 -6.16428092e+06 -4.15998397e+06 -5.45892248e+06 | -6.16428092e+06 -4.15998397e+06 -5.45892248e+06 19 6.87145111e+06 4.70362255e+06 4.59380493e+06 | 6.87145111e+06 4.70362255e+06 4.59380493e+06 20 -1.25403038e+04 5.80537920e+03 -5.82061917e+04 | -1.25403038e+04 5.80537920e+03 -5.82061917e+04 21 -1.02591436e+06 3.63003017e+06 -5.00397276e+06 | -1.02591436e+06 3.63003017e+06 -5.00397276e+06 22 -1.88186568e+06 -9.75481098e+05 -9.96978852e+05 | -1.88186568e+06 -9.75481098e+05 -9.96978852e+05 23 1.71508045e+06 1.11091277e+06 1.16019946e+06 | 1.71508045e+06 1.11091277e+06 1.16019946e+06 24 -1.04471641e+02 -8.51663376e+02 -1.46518783e+03 | -1.04471641e+02 -8.51663376e+02 -1.46518783e+03 25 3.21612158e+05 -2.72060193e+05 -3.06851452e+05 | 3.21612158e+05 -2.72060193e+05 -3.06851452e+05 26 -1.06004250e+05 -1.87849425e+05 -6.90151557e+05 | -1.06004250e+05 -1.87849425e+05 -6.90151557e+05 27 2.94409086e+05 2.96409050e+05 4.94097201e+05 | 2.94409086e+05 2.96409050e+05 4.94097201e+05 28 1.67476943e+06 1.39767175e+06 -1.31566237e+06 | 1.67476943e+06 1.39767175e+06 -1.31566237e+06 29 1.52644847e+04 -8.26761485e+03 -4.14183584e+03 | 1.52644847e+04 -8.26761485e+03 -4.14183584e+03 30 -5.77008217e+05 6.22955944e+04 3.60992575e+05 | -5.77008217e+05 6.22955944e+04 3.60992575e+05 31 8.40836124e+04 2.06631606e+05 3.45459170e+04 | 8.40836124e+04 2.06631606e+05 3.45459170e+04 32 -1.26442453e+05 -1.43762689e+05 -1.18549750e+05 | -1.26442453e+05 -1.43762689e+05 -1.18549750e+05 33 9.66164304e+04 1.45319921e+05 1.10992260e+05 | 9.66164304e+04 1.45319921e+05 1.10992260e+05 34 8.61054355e+06 -9.23168244e+06 4.14941413e+06 | 8.61054355e+06 -9.23168244e+06 4.14941413e+06 35 6.19898463e+03 2.63817522e+04 3.78004318e+04 | 6.19898463e+03 2.63817522e+04 3.78004318e+04 36 -1.08719680e+03 -3.77697196e+04 -7.02208731e+03 | -1.08719680e+03 -3.77697196e+04 -7.02208731e+03 37 -3.85807339e+05 -2.95347103e+05 3.70053792e+05 | -3.85807339e+05 -2.95347103e+05 3.70053792e+05 38 -3.12006163e+06 -3.29578847e+06 6.74192838e+03 | -3.12006163e+06 -3.29578847e+06 6.74192838e+03 39 1.22299488e+06 7.80263483e+05 -1.90834319e+05 | 1.22299488e+06 7.80263483e+05 -1.90834319e+05 40 7.50185844e+04 -1.06649649e+05 1.09500700e+05 | 7.50185844e+04 -1.06649649e+05 1.09500700e+05 41 -1.27669423e+06 2.82465145e+05 -1.09987131e+06 | -1.27669423e+06 2.82465145e+05 -1.09987131e+06 42 -1.21000612e+04 -8.58882702e+03 -1.23025250e+04 | -1.21000612e+04 -8.58882702e+03 -1.23025250e+04 43 2.80142474e+05 -1.70300264e+05 -8.52451838e+04 | 2.80142474e+05 -1.70300264e+05 -8.52451838e+04 44 -6.13619015e+05 -1.04715315e+06 4.77573837e+05 | -6.13619015e+05 -1.04715315e+06 4.77573837e+05 45 1.92921498e+06 7.66049625e+05 6.80743256e+05 | 1.92921498e+06 7.66049625e+05 6.80743256e+05 46 4.04695823e+05 3.07569117e+05 -3.38675878e+05 | 4.04695823e+05 3.07569117e+05 -3.38675878e+05 47 -1.06060880e+06 -4.81877237e+05 8.60853848e+05 | -1.06060880e+06 -4.81877237e+05 8.60853848e+05 48 -9.30437914e+03 -8.06671407e+03 -1.24083468e+04 | -9.30437914e+03 -8.06671407e+03 -1.24083468e+04 49 2.53029474e+06 -1.48198718e+06 -1.86493129e+06 | 2.53029474e+06 -1.48198718e+06 -1.86493129e+06 50 -3.39365793e+05 1.28789934e+05 2.39210561e+05 | -3.39365793e+05 1.28789934e+05 2.39210561e+05 51 -1.36881935e+06 1.33228590e+06 -8.28156251e+05 | -1.36881935e+06 1.33228590e+06 -8.28156251e+05 52 1.84892188e+06 2.48380710e+06 1.91440431e+05 | 1.84892188e+06 2.48380710e+06 1.91440431e+05 53 2.67791130e+04 2.58057973e+04 2.80779173e+04 | 2.67791130e+04 2.58057973e+04 2.80779173e+04 54 -2.53472322e+06 1.48848634e+06 1.88457098e+06 | -2.53472322e+06 1.48848634e+06 1.88457098e+06 55 -4.78034977e+01 1.52450052e+03 1.74167164e+03 | -4.78034977e+01 1.52450052e+03 1.74167164e+03 56 1.17676537e+06 -4.06401044e+06 4.62743398e+06 | 1.17676537e+06 -4.06401044e+06 4.62743398e+06 57 5.44141843e+05 -4.93282071e+05 -2.03260242e+05 | 5.44141843e+05 -4.93282071e+05 -2.03260242e+05 58 -6.00763062e+04 -1.23856770e+05 -3.49149728e+04 | -6.00763062e+04 -1.23856770e+05 -3.49149728e+04 59 8.83873720e+04 8.84369871e+04 8.24697160e+04 | 8.83873720e+04 8.84369871e+04 8.24697160e+04 60 8.09749466e+05 6.67735332e+05 -7.52390493e+05 | 8.09749466e+05 6.67735332e+05 -7.52390493e+05 61 2.57967078e+03 2.20520084e+03 2.76773894e+03 | 2.57967078e+03 2.20520084e+03 2.76773894e+03 62 9.96700354e+05 -5.79097385e+05 1.23535810e+06 | 9.96700354e+05 -5.79097385e+05 1.23535810e+06 63 3.78351771e+04 1.70115515e+04 4.98219675e+04 | 3.78351771e+04 1.70115515e+04 4.98219675e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [60, 5, 16, 12, 54, 1, 30, 47, 29, 21, 55, 18, 3, 23, 49, 33, 2, 36, 11, 31, 63, 9, 46, 13, 27, 35, 38, 24, 41, 8, 6, 19, 61, 15, 45, 25, 17, 39, 26, 37, 44, 28, 62, 50, 40, 34, 22, 7, 59, 14, 43, 52, 51, 56, 4, 10, 53, 58, 57, 48, 0, 32, 42, 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)) = 3102.99646744 V(r_1,...,r_N) = 3102.99646744 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 -5.62708770e+02 -1.43876269e+02 -4.02933976e+01 | -5.62708770e+02 -1.43876269e+02 -4.02933976e+01 1 5.14260087e+02 6.15319343e+01 7.83177264e+01 | 5.14260087e+02 6.15319343e+01 7.83177264e+01 2 4.97225972e+01 8.33155691e+01 -3.54496290e+01 | 4.97225972e+01 8.33155691e+01 -3.54496290e+01 3 9.46816626e+02 -9.65660735e+02 -3.37001052e+02 | 9.46816626e+02 -9.65660735e+02 -3.37001052e+02 4 -7.42108980e+01 -6.96595385e+01 3.61254405e+00 | -7.42108980e+01 -6.96595385e+01 3.61254405e+00 5 7.31581216e+01 7.21574922e+01 -3.82902481e+00 | 7.31581216e+01 7.21574922e+01 -3.82902481e+00 6 -2.88280385e+00 -4.41056535e+01 -3.23893989e+01 | -2.88280385e+00 -4.41056535e+01 -3.23893989e+01 7 3.12469097e+01 1.43968448e+01 5.89889298e+00 | 3.12469097e+01 1.43968448e+01 5.89889298e+00 8 -3.35425000e+01 -6.63532791e+01 -3.20234072e+01 | -3.35425000e+01 -6.63532791e+01 -3.20234072e+01 9 3.24259297e+02 -8.50947859e+02 -5.07954112e+02 | 3.24259297e+02 -8.50947859e+02 -5.07954112e+02 10 -7.18907436e+03 -2.60543686e+03 -2.68419797e+03 | -7.18907436e+03 -2.60543686e+03 -2.68419797e+03 11 7.18515604e+03 2.60658566e+03 2.68746054e+03 | 7.18515604e+03 2.60658566e+03 2.68746054e+03 12 -1.57638049e+00 1.79391555e+00 5.65565072e-01 | -1.57638049e+00 1.79391555e+00 5.65565072e-01 13 -1.72992891e+00 4.44651014e-01 1.72480476e-01 | -1.72992891e+00 4.44651014e-01 1.72480476e-01 14 -2.79943034e+02 9.11121107e+02 5.41251738e+02 | -2.79943034e+02 9.11121107e+02 5.41251738e+02 15 -1.56381669e+01 5.61020348e+00 -4.94928738e+00 | -1.56381669e+01 5.61020348e+00 -4.94928738e+00 16 1.28609618e+00 -7.85764569e-02 1.45190481e+00 | 1.28609618e+00 -7.85764569e-02 1.45190481e+00 17 6.83318150e+02 -5.48509057e+02 -1.78407754e+03 | 6.83318150e+02 -5.48509057e+02 -1.78407754e+03 18 -6.29728911e+00 -1.39500511e+01 -9.04942754e+00 | -6.29728911e+00 -1.39500511e+01 -9.04942754e+00 19 2.83676187e+01 2.82311232e+01 2.33205189e+00 | 2.83676187e+01 2.82311232e+01 2.33205189e+00 20 -9.74227765e+02 9.62745720e+02 3.33116450e+02 | -9.74227765e+02 9.62745720e+02 3.33116450e+02 21 1.58073315e+00 -1.12308030e+01 1.42016977e+01 | 1.58073315e+00 -1.12308030e+01 1.42016977e+01 22 -8.13476511e+02 3.56258936e+02 1.66172319e+03 | -8.13476511e+02 3.56258936e+02 1.66172319e+03 23 1.11935285e+02 1.74453728e+02 1.30460045e+02 | 1.11935285e+02 1.74453728e+02 1.30460045e+02 24 3.87524720e+00 6.94391389e-01 -3.80899834e+00 | 3.87524720e+00 6.94391389e-01 -3.80899834e+00 25 -6.54895659e+02 6.53728548e+02 -1.92889286e+02 | -6.54895659e+02 6.53728548e+02 -1.92889286e+02 26 1.90428605e+02 1.42492936e+02 -2.40895833e+02 | 1.90428605e+02 1.42492936e+02 -2.40895833e+02 27 1.31836911e+01 2.52993376e+01 2.26446443e+01 | 1.31836911e+01 2.52993376e+01 2.26446443e+01 28 4.64574326e+02 -8.17224127e+02 3.99311033e+02 | 4.64574326e+02 -8.17224127e+02 3.99311033e+02 29 4.90486820e+02 -4.67356713e+02 -3.63134949e+02 | 4.90486820e+02 -4.67356713e+02 -3.63134949e+02 30 4.12388757e+00 1.62293176e+01 -1.07389827e+00 | 4.12388757e+00 1.62293176e+01 -1.07389827e+00 31 2.16353206e-03 -5.57430152e-01 -8.63745823e-01 | 2.16353206e-03 -5.57430152e-01 -8.63745823e-01 32 -3.40370516e+01 -4.16829414e+01 -1.96636123e+01 | -3.40370516e+01 -4.16829414e+01 -1.96636123e+01 33 -1.06448574e+02 -6.95821130e+01 1.08177279e+02 | -1.06448574e+02 -6.95821130e+01 1.08177279e+02 34 1.42919737e+02 1.11353500e+02 -9.11215048e+01 | 1.42919737e+02 1.11353500e+02 -9.11215048e+01 35 -2.54837945e+01 -7.89493132e+00 3.51828976e+00 | -2.54837945e+01 -7.89493132e+00 3.51828976e+00 36 1.35741643e-01 2.29513735e+00 -1.18706090e+00 | 1.35741643e-01 2.29513735e+00 -1.18706090e+00 37 -1.20873769e+02 -7.71540691e+01 1.93686675e+02 | -1.20873769e+02 -7.71540691e+01 1.93686675e+02 38 9.71047545e-01 8.31111414e-01 1.91917537e-01 | 9.71047545e-01 8.31111414e-01 1.91917537e-01 39 -6.92523832e+02 -4.63638734e+02 5.79902013e+02 | -6.92523832e+02 -4.63638734e+02 5.79902013e+02 40 -1.10369304e-01 2.62146187e+00 -1.00261903e-01 | -1.10369304e-01 2.62146187e+00 -1.00261903e-01 41 1.05550976e+02 3.76929789e+02 -6.42123692e+02 | 1.05550976e+02 3.76929789e+02 -6.42123692e+02 42 -9.47407866e+01 -5.68000755e+01 -1.73156582e+02 | -9.47407866e+01 -5.68000755e+01 -1.73156582e+02 43 1.03283771e+02 4.07715089e+01 1.85181209e+02 | 1.03283771e+02 4.07715089e+01 1.85181209e+02 44 1.98163988e+02 -5.55504706e+02 3.70673832e+02 | 1.98163988e+02 -5.55504706e+02 3.70673832e+02 45 -1.91321911e+00 1.02606242e+00 -1.78881438e+00 | -1.91321911e+00 1.02606242e+00 -1.78881438e+00 46 -2.35295942e+02 1.27531725e+02 -3.86453718e+01 | -2.35295942e+02 1.27531725e+02 -3.86453718e+01 47 4.28727604e+01 1.18556111e+02 1.15536461e+02 | 4.28727604e+01 1.18556111e+02 1.15536461e+02 48 -4.05657163e+01 2.35753101e+01 4.30053684e+00 | -4.05657163e+01 2.35753101e+01 4.30053684e+00 49 -2.56805444e+00 1.81805597e+01 -2.37710946e+00 | -2.56805444e+00 1.81805597e+01 -2.37710946e+00 50 -2.18606511e+01 -4.52515344e+01 -5.77967875e+01 | -2.18606511e+01 -4.52515344e+01 -5.77967875e+01 51 8.05586086e+00 5.36813806e+01 3.30652689e+01 | 8.05586086e+00 5.36813806e+01 3.30652689e+01 52 7.11155363e+02 4.45639822e+02 -5.59828813e+02 | 7.11155363e+02 4.45639822e+02 -5.59828813e+02 53 -1.31821016e+03 -1.42115589e+03 8.53811078e+02 | -1.31821016e+03 -1.42115589e+03 8.53811078e+02 54 -3.18559081e+03 -1.14464872e+03 -8.97406701e+02 | -3.18559081e+03 -1.14464872e+03 -8.97406701e+02 55 3.18649968e+03 1.14121234e+03 8.98618816e+02 | 3.18649968e+03 1.14121234e+03 8.98618816e+02 56 -3.44578310e+02 -1.57461571e+03 -7.47344904e+02 | -3.44578310e+02 -1.57461571e+03 -7.47344904e+02 57 3.64824720e+02 1.59100771e+03 7.52315048e+02 | 3.64824720e+02 1.59100771e+03 7.52315048e+02 58 -4.98847359e+02 4.57095821e+02 3.53868076e+02 | -4.98847359e+02 4.57095821e+02 3.53868076e+02 59 6.65511372e+00 6.83669053e+00 1.06486646e+01 | 6.65511372e+00 6.83669053e+00 1.06486646e+01 60 5.58025799e+00 8.02464735e+00 -6.43396406e+00 | 5.58025799e+00 8.02464735e+00 -6.43396406e+00 61 2.63427001e+00 4.71127884e+00 -1.49928174e+00 | 2.63427001e+00 4.71127884e+00 -1.49928174e+00 62 8.16671628e+02 9.95436357e+02 -1.15659628e+03 | 8.16671628e+02 9.95436357e+02 -1.15659628e+03 63 5.20095255e+02 4.18466648e+02 3.24936024e+02 | 5.20095255e+02 4.18466648e+02 3.24936024e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [34, 30, 53, 44, 48, 56, 60, 32, 17, 14, 37, 31, 24, 36, 9, 21, 51, 8, 41, 49, 47, 15, 43, 42, 12, 62, 27, 26, 58, 54, 1, 11, 7, 50, 0, 38, 13, 10, 35, 57, 52, 18, 23, 22, 3, 61, 63, 20, 4, 19, 33, 16, 40, 2, 29, 59, 5, 39, 28, 55, 6, 45, 25, 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)) = 5232384.30626 V(r_1,...,r_N) = 5232384.30626 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 -2.19760518e+04 -1.21791821e+04 -1.29568069e+04 | -2.19760518e+04 -1.21791821e+04 -1.29568069e+04 1 -4.67339380e+05 8.39020380e+05 -5.77415386e+05 | -4.67339380e+05 8.39020380e+05 -5.77415386e+05 2 -8.31770091e+03 -2.29065694e+04 -2.88459808e+04 | -8.31770091e+03 -2.29065694e+04 -2.88459808e+04 3 7.79779032e+04 -1.93813025e+05 -1.01040336e+05 | 7.79779032e+04 -1.93813025e+05 -1.01040336e+05 4 4.97262711e+05 -8.42706495e+05 5.85391933e+05 | 4.97262711e+05 -8.42706495e+05 5.85391933e+05 5 4.87817169e+04 -2.10565760e+04 -4.37196545e+04 | 4.87817169e+04 -2.10565760e+04 -4.37196545e+04 6 -1.81718773e+04 5.76776692e+03 -1.86674303e+03 | -1.81718773e+04 5.76776692e+03 -1.86674303e+03 7 -1.56013587e+04 3.09488440e+04 -3.87497950e+04 | -1.56013587e+04 3.09488440e+04 -3.87497950e+04 8 -7.62776963e+03 -1.23806402e+04 -1.99202146e+04 | -7.62776963e+03 -1.23806402e+04 -1.99202146e+04 9 5.12259194e+03 -2.11087420e+04 -5.32402916e+03 | 5.12259194e+03 -2.11087420e+04 -5.32402916e+03 10 -1.19661880e+06 -9.60220056e+05 -8.60531303e+05 | -1.19661880e+06 -9.60220056e+05 -8.60531303e+05 11 1.21400393e+06 9.29249080e+05 8.30385596e+05 | 1.21400393e+06 9.29249080e+05 8.30385596e+05 12 1.43105646e+04 -1.19109832e+04 2.05208182e+02 | 1.43105646e+04 -1.19109832e+04 2.05208182e+02 13 7.09390365e+02 -1.82901064e+02 -4.85323024e+01 | 7.09390365e+02 -1.82901064e+02 -4.85323024e+01 14 -1.14161779e+04 3.91101560e+04 1.57057938e+04 | -1.14161779e+04 3.91101560e+04 1.57057938e+04 15 -2.41397213e+06 9.56916169e+06 -4.52353849e+06 | -2.41397213e+06 9.56916169e+06 -4.52353849e+06 16 -1.46202899e+02 -2.16800821e+02 -2.18504305e+02 | -1.46202899e+02 -2.16800821e+02 -2.18504305e+02 17 4.50693444e+05 5.38617565e+04 -4.09692859e+05 | 4.50693444e+05 5.38617565e+04 -4.09692859e+05 18 1.73895552e+04 -1.10135147e+04 -3.33383858e+04 | 1.73895552e+04 -1.10135147e+04 -3.33383858e+04 19 -1.20339431e+06 3.86089999e+05 -4.28805882e+05 | -1.20339431e+06 3.86089999e+05 -4.28805882e+05 20 -6.93074842e+04 2.13655311e+05 1.21315953e+05 | -6.93074842e+04 2.13655311e+05 1.21315953e+05 21 9.69753380e+03 -3.46033685e+04 -5.59230676e+04 | 9.69753380e+03 -3.46033685e+04 -5.59230676e+04 22 -4.77735752e+05 -5.56796675e+04 4.24740593e+05 | -4.77735752e+05 -5.56796675e+04 4.24740593e+05 23 -1.95852014e+02 4.90609233e+02 -1.26718147e+02 | -1.95852014e+02 4.90609233e+02 -1.26718147e+02 24 -5.82365353e+05 -6.54215383e+05 -1.00558742e+06 | -5.82365353e+05 -6.54215383e+05 -1.00558742e+06 25 4.34023179e+05 6.27142440e+05 9.60827226e+05 | 4.34023179e+05 6.27142440e+05 9.60827226e+05 26 3.60530590e+04 7.46113625e+04 -3.59586542e+04 | 3.60530590e+04 7.46113625e+04 -3.59586542e+04 27 6.28868648e+02 6.87765363e+02 7.04366229e+01 | 6.28868648e+02 6.87765363e+02 7.04366229e+01 28 9.44376807e+04 -1.76700904e+04 1.04283447e+05 | 9.44376807e+04 -1.76700904e+04 1.04283447e+05 29 1.46170467e+04 -9.48432391e+03 -2.92308875e+04 | 1.46170467e+04 -9.48432391e+03 -2.92308875e+04 30 1.20199286e+06 -3.76797281e+05 4.32167471e+05 | 1.20199286e+06 -3.76797281e+05 4.32167471e+05 31 9.72248655e+03 6.12286620e+03 1.37334680e+04 | 9.72248655e+03 6.12286620e+03 1.37334680e+04 32 -2.58571211e+03 -1.34313174e+03 -2.93078212e+03 | -2.58571211e+03 -1.34313174e+03 -2.93078212e+03 33 -1.15748141e+06 4.98081729e+06 -1.23082957e+06 | -1.15748141e+06 4.98081729e+06 -1.23082957e+06 34 -1.75341704e+04 -1.36499856e+04 8.44387318e+04 | -1.75341704e+04 -1.36499856e+04 8.44387318e+04 35 -1.46866734e+06 2.42339036e+06 -6.86527823e+06 | -1.46866734e+06 2.42339036e+06 -6.86527823e+06 36 1.59834793e+06 -5.33919068e+06 9.83219980e+05 | 1.59834793e+06 -5.33919068e+06 9.83219980e+05 37 -8.58810348e+02 -1.87872104e+03 1.76011020e+03 | -8.58810348e+02 -1.87872104e+03 1.76011020e+03 38 -4.39146978e+05 3.58429106e+05 2.51769500e+05 | -4.39146978e+05 3.58429106e+05 2.51769500e+05 39 -1.30315048e+04 -2.29583513e+04 2.57082672e+04 | -1.30315048e+04 -2.29583513e+04 2.57082672e+04 40 -7.66831935e+04 -4.71769919e+04 -2.74750641e+04 | -7.66831935e+04 -4.71769919e+04 -2.74750641e+04 41 6.93829536e+04 2.23109726e+04 3.70584402e+04 | 6.93829536e+04 2.23109726e+04 3.70584402e+04 42 2.48680464e+06 -9.56290224e+06 4.51107963e+06 | 2.48680464e+06 -9.56290224e+06 4.51107963e+06 43 5.99135439e+03 7.40320431e+02 4.91961930e+03 | 5.99135439e+03 7.40320431e+02 4.91961930e+03 44 -9.23517252e+04 -9.72144673e+04 -2.25160069e+05 | -9.23517252e+04 -9.72144673e+04 -2.25160069e+05 45 9.45077427e+04 9.61845543e+04 2.28131735e+05 | 9.45077427e+04 9.61845543e+04 2.28131735e+05 46 1.44915390e+06 -2.42821133e+06 6.86029807e+06 | 1.44915390e+06 -2.42821133e+06 6.86029807e+06 47 1.75756333e+04 7.21618018e+02 1.45903831e+04 | 1.75756333e+04 7.21618018e+02 1.45903831e+04 48 -1.22503241e+04 1.32431051e+04 4.96856788e+03 | -1.22503241e+04 1.32431051e+04 4.96856788e+03 49 -3.51336419e+05 -1.58513175e+05 1.04663864e+05 | -3.51336419e+05 -1.58513175e+05 1.04663864e+05 50 2.48719764e+05 3.30320155e+03 -2.89658955e+05 | 2.48719764e+05 3.30320155e+03 -2.89658955e+05 51 9.15349348e+04 1.99419292e+05 2.36794021e+05 | 9.15349348e+04 1.99419292e+05 2.36794021e+05 52 1.51295849e+04 1.88432744e+04 -2.15598444e+04 | 1.51295849e+04 1.88432744e+04 -2.15598444e+04 53 -2.01034193e+03 -4.83188140e+03 3.29629292e+03 | -2.01034193e+03 -4.83188140e+03 3.29629292e+03 54 -1.22494988e+05 -7.43792787e+04 -1.12189440e+05 | -1.22494988e+05 -7.43792787e+04 -1.12189440e+05 55 1.19631800e+05 7.53877057e+04 1.17566225e+05 | 1.19631800e+05 7.53877057e+04 1.17566225e+05 56 -6.63712938e+04 2.48439550e+04 -1.52460020e+03 | -6.63712938e+04 2.48439550e+04 -1.52460020e+03 57 1.07181195e+03 -7.40585718e+03 -1.64916180e+04 | 1.07181195e+03 -7.40585718e+03 -1.64916180e+04 58 -4.12793507e+04 -2.53079523e+05 -1.28371075e+04 | -4.12793507e+04 -2.53079523e+05 -1.28371075e+04 59 3.05170763e+04 2.65544731e+05 4.40324777e+04 | 3.05170763e+04 2.65544731e+05 4.40324777e+04 60 -3.56839873e+06 -4.24040657e+06 -4.53425736e+06 | -3.56839873e+06 -4.24040657e+06 -4.53425736e+06 61 3.57318720e+06 4.23726612e+06 4.53807956e+06 | 3.57318720e+06 4.23726612e+06 4.53807956e+06 62 -1.78794131e+06 -3.13815972e+06 -1.71863060e+06 | -1.78794131e+06 -3.13815972e+06 -1.71863060e+06 63 1.78562893e+06 3.15308187e+06 1.73046028e+06 | 1.78562893e+06 3.15308187e+06 1.73046028e+06 ------------------------------------------------------------------------------------------------------------------------- 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 = [58, 12, 57, 50, 8, 25, 15, 13, 4, 14, 39, 37, 1, 7, 9, 6, 56, 38, 59, 49, 22, 31, 20, 35, 41, 5, 40, 63, 42, 30, 29, 21, 62, 36, 61, 23, 33, 11, 17, 10, 26, 24, 28, 51, 45, 44, 54, 52, 53, 19, 3, 43, 47, 48, 46, 60, 16, 2, 0, 18, 55, 34, 32, 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)) = 34662.4635027 V(r_1,...,r_N) = 34662.4635027 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 -9.45178121e+00 -6.86077913e+00 -7.81417848e+00 | -9.45178121e+00 -6.86077913e+00 -7.81417848e+00 1 -2.10529189e+01 -1.03709086e+01 4.15850723e+01 | -2.10529189e+01 -1.03709086e+01 4.15850723e+01 2 -2.09043182e-01 -6.47169254e+01 -7.14953261e+01 | -2.09043182e-01 -6.47169254e+01 -7.14953261e+01 3 4.18372399e+01 7.65888758e+01 4.38833114e+01 | 4.18372399e+01 7.65888758e+01 4.38833114e+01 4 -1.51811467e+02 -2.29407473e+02 -1.20876091e+02 | -1.51811467e+02 -2.29407473e+02 -1.20876091e+02 5 -2.72146355e+04 3.27049240e+04 -3.10231079e+04 | -2.72146355e+04 3.27049240e+04 -3.10231079e+04 6 -5.33196430e+00 5.48098629e-01 -8.48756639e+00 | -5.33196430e+00 5.48098629e-01 -8.48756639e+00 7 1.13391385e+01 5.32748411e+00 8.86163754e+00 | 1.13391385e+01 5.32748411e+00 8.86163754e+00 8 -8.81159720e+01 -3.95895822e+01 -6.60915120e+01 | -8.81159720e+01 -3.95895822e+01 -6.60915120e+01 9 -1.99545615e+03 1.02087825e+03 -9.03330178e+02 | -1.99545615e+03 1.02087825e+03 -9.03330178e+02 10 -1.98112622e+00 -7.39848862e-01 6.00573235e+00 | -1.98112622e+00 -7.39848862e-01 6.00573235e+00 11 -3.54004707e+00 -2.40262050e+00 2.01197227e+00 | -3.54004707e+00 -2.40262050e+00 2.01197227e+00 12 2.20055256e+03 -1.08095800e+03 9.22744834e+02 | 2.20055256e+03 -1.08095800e+03 9.22744834e+02 13 6.88674960e+01 -1.55356857e+01 -1.78618055e+02 | 6.88674960e+01 -1.55356857e+01 -1.78618055e+02 14 -1.13106001e+02 1.16223746e+02 3.88357066e+01 | -1.13106001e+02 1.16223746e+02 3.88357066e+01 15 -1.52313305e+04 -2.49477661e+04 3.23049679e+04 | -1.52313305e+04 -2.49477661e+04 3.23049679e+04 16 -4.25377322e+03 -5.97269057e+03 -4.69588002e+03 | -4.25377322e+03 -5.97269057e+03 -4.69588002e+03 17 4.26816756e+03 5.95532847e+03 4.69398235e+03 | 4.26816756e+03 5.95532847e+03 4.69398235e+03 18 -5.69879581e+02 -5.75540535e+02 -7.41028395e+02 | -5.69879581e+02 -5.75540535e+02 -7.41028395e+02 19 5.62160759e+02 5.72481399e+02 7.37069940e+02 | 5.62160759e+02 5.72481399e+02 7.37069940e+02 20 -7.88101515e+04 -7.15213161e+04 -4.06321124e+04 | -7.88101515e+04 -7.15213161e+04 -4.06321124e+04 21 7.88064946e+04 7.15218465e+04 4.06417900e+04 | 7.88064946e+04 7.15218465e+04 4.06417900e+04 22 -1.62940834e+01 8.83883445e+00 -1.73410758e+01 | -1.62940834e+01 8.83883445e+00 -1.73410758e+01 23 8.13552586e+00 6.00908347e+00 2.22467725e+01 | 8.13552586e+00 6.00908347e+00 2.22467725e+01 24 -9.12852580e-01 -5.24654620e-01 5.96774007e+00 | -9.12852580e-01 -5.24654620e-01 5.96774007e+00 25 6.56882028e+00 -3.68692571e+00 -1.40760645e+00 | 6.56882028e+00 -3.68692571e+00 -1.40760645e+00 26 3.51774373e+00 -2.34080975e+02 -3.80829705e+02 | 3.51774373e+00 -2.34080975e+02 -3.80829705e+02 27 1.81326975e+01 2.26183028e+02 3.53125984e+02 | 1.81326975e+01 2.26183028e+02 3.53125984e+02 28 1.52271695e+04 2.49462867e+04 -3.23035403e+04 | 1.52271695e+04 2.49462867e+04 -3.23035403e+04 29 -6.07885742e+00 2.48453249e+00 3.79111033e-01 | -6.07885742e+00 2.48453249e+00 3.79111033e-01 30 2.51578833e+00 2.48318829e+00 1.41558108e+01 | 2.51578833e+00 2.48318829e+00 1.41558108e+01 31 -2.59838770e+02 2.75910474e+02 -5.63030851e+02 | -2.59838770e+02 2.75910474e+02 -5.63030851e+02 32 -2.72513904e+00 -2.11134199e+00 -5.59085725e+00 | -2.72513904e+00 -2.11134199e+00 -5.59085725e+00 33 1.08003956e+01 7.05111729e+00 3.91520366e+00 | 1.08003956e+01 7.05111729e+00 3.91520366e+00 34 -2.88609719e+04 -4.88587351e+04 -5.21239201e+04 | -2.88609719e+04 -4.88587351e+04 -5.21239201e+04 35 2.88593761e+04 4.88647817e+04 5.21325553e+04 | 2.88593761e+04 4.88647817e+04 5.21325553e+04 36 -1.40893263e+04 -1.30691454e+04 -1.16395857e+04 | -1.40893263e+04 -1.30691454e+04 -1.16395857e+04 37 1.40922869e+04 1.30759699e+04 1.16314715e+04 | 1.40922869e+04 1.30759699e+04 1.16314715e+04 38 3.25670604e+00 2.32773864e+00 -1.25000356e-01 | 3.25670604e+00 2.32773864e+00 -1.25000356e-01 39 -4.46598660e+01 -4.06848810e+01 5.99389635e+01 | -4.46598660e+01 -4.06848810e+01 5.99389635e+01 40 2.73627649e+04 -3.24749515e+04 3.11516553e+04 | 2.73627649e+04 -3.24749515e+04 3.11516553e+04 41 2.29580548e+01 -1.59030662e+02 -1.52854347e+02 | 2.29580548e+01 -1.59030662e+02 -1.52854347e+02 42 -7.80078932e+01 2.49217385e+01 1.76906848e+02 | -7.80078932e+01 2.49217385e+01 1.76906848e+02 43 6.31740797e+02 -7.21430300e+02 -2.93768850e+02 | 6.31740797e+02 -7.21430300e+02 -2.93768850e+02 44 -2.23698779e+00 5.90584416e-01 -3.58148377e+00 | -2.23698779e+00 5.90584416e-01 -3.58148377e+00 45 2.14878505e+00 4.09351254e+00 1.98792416e+00 | 2.14878505e+00 4.09351254e+00 1.98792416e+00 46 -1.25031137e+02 1.36477281e+02 1.02541283e+02 | -1.25031137e+02 1.36477281e+02 1.02541283e+02 47 3.48700648e+00 -1.17902992e+02 1.57124818e+02 | 3.48700648e+00 -1.17902992e+02 1.57124818e+02 48 -3.72990781e+01 -2.47478125e+01 -4.07332194e+01 | -3.72990781e+01 -2.47478125e+01 -4.07332194e+01 49 1.23133917e+02 -9.49657851e+01 -9.30687194e+01 | 1.23133917e+02 -9.49657851e+01 -9.30687194e+01 50 6.40546736e+00 -7.25035361e+00 1.26039353e+00 | 6.40546736e+00 -7.25035361e+00 1.26039353e+00 51 -7.68622795e-01 -4.46307198e+00 1.91623392e+00 | -7.68622795e-01 -4.46307198e+00 1.91623392e+00 52 7.14915398e+01 -8.76862550e+00 -3.48091666e+01 | 7.14915398e+01 -8.76862550e+00 -3.48091666e+01 53 1.52799689e+01 6.82604553e+00 1.18154951e+01 | 1.52799689e+01 6.82604553e+00 1.18154951e+01 54 -1.23496448e+02 1.51282529e+02 7.35545061e+01 | -1.23496448e+02 1.51282529e+02 7.35545061e+01 55 1.18606402e+01 3.85902980e+00 5.60252152e+00 | 1.18606402e+01 3.85902980e+00 5.60252152e+00 56 -1.57785390e+03 -1.19216369e+03 -8.87520872e+02 | -1.57785390e+03 -1.19216369e+03 -8.87520872e+02 57 1.57675907e+03 1.19109291e+03 8.85390740e+02 | 1.57675907e+03 1.19109291e+03 8.85390740e+02 58 2.29704779e+02 -2.84405329e+02 5.92811767e+02 | 2.29704779e+02 -2.84405329e+02 5.92811767e+02 59 -1.06656914e+00 -1.26826793e+00 -1.84402499e-01 | -1.06656914e+00 -1.26826793e+00 -1.84402499e-01 60 -4.82018535e+03 -6.62393718e+03 -6.33470692e+03 | -4.82018535e+03 -6.62393718e+03 -6.33470692e+03 61 4.26683168e+03 7.48458742e+03 6.50456525e+03 | 4.26683168e+03 7.48458742e+03 6.50456525e+03 62 -3.76307911e+02 -1.35831583e+03 -6.29983119e+02 | -3.76307911e+02 -1.35831583e+03 -6.29983119e+02 63 3.77142275e+02 1.35426165e+03 6.22796001e+02 | 3.77142275e+02 1.35426165e+03 6.22796001e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [46, 57, 61, 8, 14, 20, 15, 40, 3, 29, 21, 30, 37, 42, 4, 6, 41, 44, 22, 33, 5, 10, 18, 31, 50, 53, 48, 45, 35, 9, 11, 23, 56, 19, 55, 28, 39, 12, 43, 36, 7, 16, 13, 38, 17, 27, 0, 52, 26, 51, 24, 49, 47, 25, 63, 34, 32, 1, 62, 60, 59, 2, 58, 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)) = -0.693646918382 V(r_1,...,r_N) = -0.693646918382 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 -1.96713754e-02 2.08752108e-02 3.07335100e-02 | -1.96713754e-02 2.08752108e-02 3.07335100e-02 2 7.97497305e-02 6.07774517e-02 7.17617768e-02 | 7.97497305e-02 6.07774517e-02 7.17617768e-02 3 -7.97497305e-02 -6.07774517e-02 -7.17617768e-02 | -7.97497305e-02 -6.07774517e-02 -7.17617768e-02 4 7.14261520e-02 4.36461479e-02 1.03078785e-01 | 7.14261520e-02 4.36461479e-02 1.03078785e-01 5 -1.92873676e-02 -9.44455887e-02 -1.11114046e-01 | -1.92873676e-02 -9.44455887e-02 -1.11114046e-01 6 4.74701342e-02 -3.29909375e-02 -8.85706318e-03 | 4.74701342e-02 -3.29909375e-02 -8.85706318e-03 7 -1.46301336e-02 2.47249333e-02 4.45120221e-03 | -1.46301336e-02 2.47249333e-02 4.45120221e-03 8 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 9 1.28616281e-01 9.91970072e-02 -1.42313301e-01 | 1.28616281e-01 9.91970072e-02 -1.42313301e-01 10 -6.39488107e-02 -6.00849476e-02 2.24958605e-01 | -6.39488107e-02 -6.00849476e-02 2.24958605e-01 11 -6.38516909e-02 -4.97720762e-02 -7.53123366e-02 | -6.38516909e-02 -4.97720762e-02 -7.53123366e-02 12 -8.15779665e-04 1.06600166e-02 -7.33296785e-03 | -8.15779665e-04 1.06600166e-02 -7.33296785e-03 13 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 14 6.53882072e-02 1.43636533e-01 1.12490597e-01 | 6.53882072e-02 1.43636533e-01 1.12490597e-01 15 -3.06365365e-02 -1.05234240e-01 -1.23894167e-01 | -3.06365365e-02 -1.05234240e-01 -1.23894167e-01 16 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 17 4.74068994e-02 -1.73046053e-02 -4.27331605e-02 | 4.74068994e-02 -1.73046053e-02 -4.27331605e-02 18 -2.50624482e-03 -5.79914659e-02 1.09405819e-01 | -2.50624482e-03 -5.79914659e-02 1.09405819e-01 19 8.72597051e-02 -1.42469998e-01 1.05555268e-01 | 8.72597051e-02 -1.42469998e-01 1.05555268e-01 20 -4.70295737e-02 7.57375479e-02 -4.86145882e-02 | -4.70295737e-02 7.57375479e-02 -4.86145882e-02 21 4.33738775e-03 -1.16824958e-03 -6.80539413e-04 | 4.33738775e-03 -1.16824958e-03 -6.80539413e-04 22 1.17891610e-02 5.74045168e-03 1.50080311e-02 | 1.17891610e-02 5.74045168e-03 1.50080311e-02 23 -1.17891610e-02 -5.74045168e-03 -1.50080311e-02 | -1.17891610e-02 -5.74045168e-03 -1.50080311e-02 24 4.17701348e-02 3.86089201e-02 1.27832790e-02 | 4.17701348e-02 3.86089201e-02 1.27832790e-02 25 -1.99478044e-02 -8.42571625e-03 -2.33380780e-02 | -1.99478044e-02 -8.42571625e-03 -2.33380780e-02 26 -1.36268709e-02 -1.89335410e-02 1.53566415e-02 | -1.36268709e-02 -1.89335410e-02 1.53566415e-02 27 -8.19545944e-03 -1.12496628e-02 -4.80184253e-03 | -8.19545944e-03 -1.12496628e-02 -4.80184253e-03 28 -2.52637942e-02 -4.03526321e-02 1.97208659e-02 | -2.52637942e-02 -4.03526321e-02 1.97208659e-02 29 -2.31750777e-01 9.93562551e-02 8.47711906e-02 | -2.31750777e-01 9.93562551e-02 8.47711906e-02 30 -9.98761039e-02 1.39299151e-01 -9.45280197e-02 | -9.98761039e-02 1.39299151e-01 -9.45280197e-02 31 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 32 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 33 -4.82095820e-02 5.16684764e-02 -1.11945890e-02 | -4.82095820e-02 5.16684764e-02 -1.11945890e-02 34 -1.57188428e-02 -7.02384663e-03 2.65409481e-02 | -1.57188428e-02 -7.02384663e-03 2.65409481e-02 35 -5.86013204e-02 9.91435854e-02 9.00957882e-02 | -5.86013204e-02 9.91435854e-02 9.00957882e-02 36 1.46312992e-02 1.05803108e-02 1.62318774e-02 | 1.46312992e-02 1.05803108e-02 1.62318774e-02 37 6.49477020e-03 3.00618942e-02 -4.38971035e-02 | 6.49477020e-03 3.00618942e-02 -4.38971035e-02 38 6.39284248e-02 -4.46446298e-02 -1.53463592e-02 | 6.39284248e-02 -4.46446298e-02 -1.53463592e-02 39 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 40 -7.99375432e-02 6.29151675e-02 -1.38411851e-02 | -7.99375432e-02 6.29151675e-02 -1.38411851e-02 41 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 42 -9.48787650e-03 1.95033918e-03 -8.31729682e-03 | -9.48787650e-03 1.95033918e-03 -8.31729682e-03 43 -8.91668422e-02 1.26374981e-01 1.08056045e-01 | -8.91668422e-02 1.26374981e-01 1.08056045e-01 44 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 45 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 46 -2.11260694e-02 -4.06422049e-02 2.76652261e-02 | -2.11260694e-02 -4.06422049e-02 2.76652261e-02 47 4.22139221e-02 3.99006118e-02 -1.97214748e-02 | 4.22139221e-02 3.99006118e-02 -1.97214748e-02 48 2.67488200e-02 -7.19894504e-03 -3.46792037e-03 | 2.67488200e-02 -7.19894504e-03 -3.46792037e-03 49 -9.81475816e-02 1.23961026e-01 1.11901274e-01 | -9.81475816e-02 1.23961026e-01 1.11901274e-01 50 5.65699997e-02 1.03556577e-01 9.09901170e-03 | 5.65699997e-02 1.03556577e-01 9.09901170e-03 51 -1.14912273e-02 -1.53820334e-01 5.57706335e-02 | -1.14912273e-02 -1.53820334e-01 5.57706335e-02 52 6.86405830e-02 -8.01169237e-02 -5.68310545e-02 | 6.86405830e-02 -8.01169237e-02 -5.68310545e-02 53 -1.00392626e-02 -1.90266617e-02 -3.32647337e-02 | -1.00392626e-02 -1.90266617e-02 -3.32647337e-02 54 1.07061031e-01 -1.26518088e-01 -1.27471830e-01 | 1.07061031e-01 -1.26518088e-01 -1.27471830e-01 55 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 56 5.98377498e-02 2.65471595e-02 5.61053149e-02 | 5.98377498e-02 2.65471595e-02 5.61053149e-02 57 -4.83657340e-02 -3.31826195e-02 -4.86674381e-02 | -4.83657340e-02 -3.31826195e-02 -4.86674381e-02 58 2.31750777e-01 -9.93562551e-02 -8.47711906e-02 | 2.31750777e-01 -9.93562551e-02 -8.47711906e-02 59 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 60 3.14884217e-02 -1.23533145e-01 -6.12159904e-02 | 3.14884217e-02 -1.23533145e-01 -6.12159904e-02 61 3.99248266e-03 -3.61069886e-02 -3.45564570e-02 | 3.99248266e-03 -3.61069886e-02 -3.45564570e-02 62 -5.57029782e-02 3.91924505e-02 -7.86871499e-02 | -5.57029782e-02 3.91924505e-02 -7.86871499e-02 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 = [36, 29, 24, 7, 43, 59, 39, 3, 22, 33, 53, 26, 27, 57, 34, 54, 48, 49, 44, 45, 30, 23, 8, 21, 2, 51, 11, 12, 37, 1, 20, 58, 47, 9, 14, 60, 0, 28, 62, 6, 52, 42, 41, 4, 18, 19, 61, 32, 16, 17, 55, 25, 40, 10, 15, 50, 63, 13, 31, 5, 35, 46, 38, 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)) = 459344.063527 V(r_1,...,r_N) = 459344.063527 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 -1.98372541e-01 -2.42627920e-01 -2.34110038e+00 | -1.98372541e-01 -2.42627920e-01 -2.34110038e+00 1 2.58784098e+02 -2.37483277e+02 -1.48668909e+02 | 2.58784098e+02 -2.37483277e+02 -1.48668909e+02 2 5.39092715e+01 2.73309781e+01 8.95712080e+00 | 5.39092715e+01 2.73309781e+01 8.95712080e+00 3 -3.43339951e-01 1.16604592e+00 -9.67128354e-03 | -3.43339951e-01 1.16604592e+00 -9.67128354e-03 4 3.19714563e+04 4.36346942e+04 -8.45693943e+04 | 3.19714563e+04 4.36346942e+04 -8.45693943e+04 5 -4.42526009e+04 1.66626114e+05 5.87102779e+04 | -4.42526009e+04 1.66626114e+05 5.87102779e+04 6 -2.58639538e+02 2.37650427e+02 1.50949853e+02 | -2.58639538e+02 2.37650427e+02 1.50949853e+02 7 4.92408577e+04 5.02097282e+04 3.48330002e+04 | 4.92408577e+04 5.02097282e+04 3.48330002e+04 8 -1.04189133e+04 1.04675830e+04 -1.86458225e+04 | -1.04189133e+04 1.04675830e+04 -1.86458225e+04 9 1.03653706e+04 -1.04961534e+04 1.86368533e+04 | 1.03653706e+04 -1.04961534e+04 1.86368533e+04 10 -2.54765222e+04 -1.51749424e+04 1.31814247e+04 | -2.54765222e+04 -1.51749424e+04 1.31814247e+04 11 1.45721540e-01 -3.75337275e-01 -8.68020589e-02 | 1.45721540e-01 -3.75337275e-01 -8.68020589e-02 12 1.26075141e+06 -8.81564098e+05 -1.52079699e+06 | 1.26075141e+06 -8.81564098e+05 -1.52079699e+06 13 9.58385979e+05 3.20035934e+06 3.99574211e+06 | 9.58385979e+05 3.20035934e+06 3.99574211e+06 14 3.61297155e+04 1.42193887e+04 3.71512697e+04 | 3.61297155e+04 1.42193887e+04 3.71512697e+04 15 3.06811263e+06 3.45129391e+06 2.02508548e+06 | 3.06811263e+06 3.45129391e+06 2.02508548e+06 16 1.72720136e+02 -2.54138274e+02 -9.67306702e+02 | 1.72720136e+02 -2.54138274e+02 -9.67306702e+02 17 -3.65590612e+04 -1.39041383e+04 -3.62867434e+04 | -3.65590612e+04 -1.39041383e+04 -3.62867434e+04 18 -6.58316191e-01 1.02834667e+00 -5.82699642e+00 | -6.58316191e-01 1.02834667e+00 -5.82699642e+00 19 -1.91866534e-01 9.45299589e-02 2.41165282e-01 | -1.91866534e-01 9.45299589e-02 2.41165282e-01 20 -3.18594431e-01 -1.22767315e-01 -1.03683433e-01 | -3.18594431e-01 -1.22767315e-01 -1.03683433e-01 21 1.54033524e+06 1.55110466e+06 5.53817763e+06 | 1.54033524e+06 1.55110466e+06 5.53817763e+06 22 -1.01009948e+01 1.92506514e+01 1.41717027e+01 | -1.01009948e+01 1.92506514e+01 1.41717027e+01 23 -3.06707906e+06 -3.45218904e+06 -2.02518247e+06 | -3.06707906e+06 -3.45218904e+06 -2.02518247e+06 24 9.88351729e+02 -4.50265762e+03 -4.41273006e+03 | 9.88351729e+02 -4.50265762e+03 -4.41273006e+03 25 -1.54260762e+06 -1.54617340e+06 -5.53368448e+06 | -1.54260762e+06 -1.54617340e+06 -5.53368448e+06 26 5.88580276e+01 -6.76257687e+00 -5.84032304e+01 | 5.88580276e+01 -6.76257687e+00 -5.84032304e+01 27 3.68378948e+00 -9.72476642e+00 -7.65620036e+01 | 3.68378948e+00 -9.72476642e+00 -7.65620036e+01 28 2.50615768e+03 -7.18716993e+02 -8.85220047e+02 | 2.50615768e+03 -7.18716993e+02 -8.85220047e+02 29 1.02997505e+03 -3.64559981e+00 -2.30434113e+02 | 1.02997505e+03 -3.64559981e+00 -2.30434113e+02 30 -3.10603421e+03 1.43097325e+03 1.15963140e+03 | -3.10603421e+03 1.43097325e+03 1.15963140e+03 31 3.28365054e+00 -2.12973532e+00 4.15530071e+00 | 3.28365054e+00 -2.12973532e+00 4.15530071e+00 32 1.00480296e+04 3.89150975e+04 2.82187548e+05 | 1.00480296e+04 3.89150975e+04 2.82187548e+05 33 2.41261590e+04 2.96760853e+03 -3.50395482e+04 | 2.41261590e+04 2.96760853e+03 -3.50395482e+04 34 1.21221190e+04 -2.16571169e+05 2.07650202e+04 | 1.21221190e+04 -2.16571169e+05 2.07650202e+04 35 1.11738182e+03 5.31457426e+03 -6.11025856e+03 | 1.11738182e+03 5.31457426e+03 -6.11025856e+03 36 -6.53861378e+05 2.07026768e+07 -1.26009380e+07 | -6.53861378e+05 2.07026768e+07 -1.26009380e+07 37 4.02143618e-03 5.66477273e-03 -8.55148203e-03 | 4.02143618e-03 5.66477273e-03 -8.55148203e-03 38 -1.01846375e+04 -3.89390589e+04 -2.82178484e+05 | -1.01846375e+04 -3.89390589e+04 -2.82178484e+05 39 3.27537987e+01 6.56622672e+01 3.86094003e+01 | 3.27537987e+01 6.56622672e+01 3.86094003e+01 40 -8.41569059e-03 1.45950237e-02 1.31335562e-03 | -8.41569059e-03 1.45950237e-02 1.31335562e-03 41 -9.58526769e+05 -3.20033727e+06 -3.99570234e+06 | -9.58526769e+05 -3.20033727e+06 -3.99570234e+06 42 1.74483624e+02 -2.01206134e+03 6.04796159e+02 | 1.74483624e+02 -2.01206134e+03 6.04796159e+02 43 2.38598184e-01 8.04452054e-02 6.86283931e-02 | 2.38598184e-01 8.04452054e-02 6.86283931e-02 44 -1.06994171e+03 -5.33698835e+03 6.09903457e+03 | -1.06994171e+03 -5.33698835e+03 6.09903457e+03 45 -9.14230256e-03 1.16037717e-02 -8.13164008e-03 | -9.14230256e-03 1.16037717e-02 -8.13164008e-03 46 -3.91837594e+02 1.17438149e+02 1.17392870e+02 | -3.91837594e+02 1.17438149e+02 1.17392870e+02 47 -8.13238096e+02 -1.27649832e+03 4.53508147e+03 | -8.13238096e+02 -1.27649832e+03 4.53508147e+03 48 -2.41676573e+04 -3.03647875e+03 3.50631949e+04 | -2.41676573e+04 -3.03647875e+03 3.50631949e+04 49 1.41636294e+02 1.22348675e+01 -1.67013838e+02 | 1.41636294e+02 1.22348675e+01 -1.67013838e+02 50 2.10601822e-01 -1.15438196e-01 -2.10164406e-01 | 2.10601822e-01 -1.15438196e-01 -2.10164406e-01 51 -2.53283723e+01 1.10091373e+00 -8.16018993e+00 | -2.53283723e+01 1.10091373e+00 -8.16018993e+00 52 -4.93600416e+04 -5.01840303e+04 -3.46308412e+04 | -4.93600416e+04 -5.01840303e+04 -3.46308412e+04 53 -7.39551831e+05 -3.62316645e+05 -2.17570645e+06 | -7.39551831e+05 -3.62316645e+05 -2.17570645e+06 54 6.53840398e+05 -2.07018276e+07 1.26032311e+07 | 6.53840398e+05 -2.07018276e+07 1.26032311e+07 55 -1.28379441e+03 1.78020959e+03 -3.36146784e+01 | -1.28379441e+03 1.78020959e+03 -3.36146784e+01 56 -8.09185786e+02 -5.38057434e+02 -8.07748635e+02 | -8.09185786e+02 -5.38057434e+02 -8.07748635e+02 57 -1.23530683e+06 8.98729654e+05 1.50697138e+06 | -1.23530683e+06 8.98729654e+05 1.50697138e+06 58 -8.35760220e-03 -8.23909708e-03 3.27000260e-03 | -8.35760220e-03 -8.23909708e-03 3.27000260e-03 59 7.31580526e-02 4.19268460e-02 7.84897364e-03 | 7.31580526e-02 4.19268460e-02 7.84897364e-03 60 4.02788626e+02 -5.01295756e+02 1.51230588e+03 | 4.02788626e+02 -5.01295756e+02 1.51230588e+03 61 1.11747586e+03 6.14936214e+03 2.10876890e+03 | 1.11747586e+03 6.14936214e+03 2.10876890e+03 62 7.41622027e+05 3.61817404e+05 2.17121800e+06 | 7.41622027e+05 3.61817404e+05 2.17121800e+06 63 8.44442150e+00 -6.51402409e+01 -3.22063465e+01 | 8.44442150e+00 -6.51402409e+01 -3.22063465e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [45, 59, 9, 25, 19, 54, 8, 34, 6, 2, 42, 31, 14, 49, 12, 36, 22, 46, 44, 4, 47, 26, 16, 40, 61, 3, 21, 56, 37, 58, 62, 11, 43, 53, 7, 60, 15, 28, 39, 38, 23, 51, 10, 32, 18, 0, 17, 20, 52, 13, 55, 41, 48, 33, 5, 50, 27, 63, 29, 1, 35, 24, 30, 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)) = 3657017.83981 V(r_1,...,r_N) = 3657017.83981 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 -1.66193657e+04 -2.72640507e+04 -1.51219776e+04 | -1.66193657e+04 -2.72640507e+04 -1.51219776e+04 1 1.39884351e+06 -3.65560095e+06 -5.41177536e+06 | 1.39884351e+06 -3.65560095e+06 -5.41177536e+06 2 1.31862275e+05 -2.25562344e+06 -2.65922312e+06 | 1.31862275e+05 -2.25562344e+06 -2.65922312e+06 3 -1.31071368e+05 2.25466426e+06 2.65805082e+06 | -1.31071368e+05 2.25466426e+06 2.65805082e+06 4 -8.79100406e+03 -8.20555683e+03 -1.11449300e+04 | -8.79100406e+03 -8.20555683e+03 -1.11449300e+04 5 5.36258785e+03 7.78936549e+03 6.48093476e+03 | 5.36258785e+03 7.78936549e+03 6.48093476e+03 6 -2.43702120e+06 2.61462265e+06 3.98311305e+06 | -2.43702120e+06 2.61462265e+06 3.98311305e+06 7 1.04807437e+06 1.06993753e+06 1.43819836e+06 | 1.04807437e+06 1.06993753e+06 1.43819836e+06 8 -1.99279099e+04 -2.42345693e+04 -1.47992175e+04 | -1.99279099e+04 -2.42345693e+04 -1.47992175e+04 9 2.92928118e+03 -2.14990016e+04 5.38197746e+03 | 2.92928118e+03 -2.14990016e+04 5.38197746e+03 10 5.21502511e+03 4.19389035e+04 -3.67297046e+04 | 5.21502511e+03 4.19389035e+04 -3.67297046e+04 11 1.75391370e+04 6.06411428e+03 1.30810896e+04 | 1.75391370e+04 6.06411428e+03 1.30810896e+04 12 6.99739945e+03 -1.32042670e+04 9.73382157e+03 | 6.99739945e+03 -1.32042670e+04 9.73382157e+03 13 1.83635558e+04 -5.09407849e+04 -3.09898645e+04 | 1.83635558e+04 -5.09407849e+04 -3.09898645e+04 14 -1.95484701e+04 -1.23550889e+05 -8.26001233e+04 | -1.95484701e+04 -1.23550889e+05 -8.26001233e+04 15 5.64200165e+03 1.31840457e+05 1.02214028e+05 | 5.64200165e+03 1.31840457e+05 1.02214028e+05 16 -8.07017368e+02 -1.30059761e+03 -1.94439006e+03 | -8.07017368e+02 -1.30059761e+03 -1.94439006e+03 17 -1.06286791e+03 -5.99129366e+02 -1.08739657e+04 | -1.06286791e+03 -5.99129366e+02 -1.08739657e+04 18 -2.30886401e+03 -3.18824518e+03 -4.06766602e+03 | -2.30886401e+03 -3.18824518e+03 -4.06766602e+03 19 -3.45205023e+03 7.83966427e+03 -1.00074030e+02 | -3.45205023e+03 7.83966427e+03 -1.00074030e+02 20 -5.44795421e+06 -2.58769591e+06 -2.33098641e+06 | -5.44795421e+06 -2.58769591e+06 -2.33098641e+06 21 5.45608347e+06 2.58328241e+06 2.33802057e+06 | 5.45608347e+06 2.58328241e+06 2.33802057e+06 22 -8.13555065e+03 5.93943304e+03 4.41457426e+03 | -8.13555065e+03 5.93943304e+03 4.41457426e+03 23 1.13874461e+02 5.89644042e+03 -2.53025173e+02 | 1.13874461e+02 5.89644042e+03 -2.53025173e+02 24 -1.73736623e+02 -1.05848796e+02 -1.60715049e+02 | -1.73736623e+02 -1.05848796e+02 -1.60715049e+02 25 -1.74497034e+03 -6.23190912e+03 2.73944713e+03 | -1.74497034e+03 -6.23190912e+03 2.73944713e+03 26 2.30994848e+03 5.12759540e+03 -5.92068934e+03 | 2.30994848e+03 5.12759540e+03 -5.92068934e+03 27 1.29400169e+03 5.83416178e+02 1.32186528e+03 | 1.29400169e+03 5.83416178e+02 1.32186528e+03 28 -4.39063236e+03 -4.90316645e+03 -4.50599821e+03 | -4.39063236e+03 -4.90316645e+03 -4.50599821e+03 29 3.03736591e+05 -2.04973051e+05 -1.00527211e+05 | 3.03736591e+05 -2.04973051e+05 -1.00527211e+05 30 -2.32847645e+04 -2.34110578e+04 -1.17340360e+04 | -2.32847645e+04 -2.34110578e+04 -1.17340360e+04 31 1.12449183e+03 4.80672075e+04 -9.77928010e+03 | 1.12449183e+03 4.80672075e+04 -9.77928010e+03 32 -1.42246775e+04 -9.41927444e+03 -1.34584300e+04 | -1.42246775e+04 -9.41927444e+03 -1.34584300e+04 33 -4.45778546e+01 -3.83349652e+03 1.71822387e+04 | -4.45778546e+01 -3.83349652e+03 1.71822387e+04 34 -3.53021353e+05 9.57499091e+03 -2.25802426e+05 | -3.53021353e+05 9.57499091e+03 -2.25802426e+05 35 3.63229769e+05 1.07371295e+04 2.14076315e+05 | 3.63229769e+05 1.07371295e+04 2.14076315e+05 36 2.37164741e+03 -6.82650410e+03 2.82787587e+03 | 2.37164741e+03 -6.82650410e+03 2.82787587e+03 37 -6.38017410e+06 -6.86014745e+06 9.58786013e+06 | -6.38017410e+06 -6.86014745e+06 9.58786013e+06 38 -8.40779881e+03 -1.24645825e+04 -8.56350941e+03 | -8.40779881e+03 -1.24645825e+04 -8.56350941e+03 39 7.91606490e+03 1.25675257e+04 9.02163185e+03 | 7.91606490e+03 1.25675257e+04 9.02163185e+03 40 3.52009533e+03 -3.66311472e+03 4.03954569e+03 | 3.52009533e+03 -3.66311472e+03 4.03954569e+03 41 3.62708878e+03 3.76725189e+02 -7.82481285e+02 | 3.62708878e+03 3.76725189e+02 -7.82481285e+02 42 -4.86361305e+04 3.99011983e+04 -2.96386658e+04 | -4.86361305e+04 3.99011983e+04 -2.96386658e+04 43 3.84229716e+04 7.14835281e+03 5.39048655e+04 | 3.84229716e+04 7.14835281e+03 5.39048655e+04 44 -1.75317316e+02 -5.19519045e+02 -1.35081931e+02 | -1.75317316e+02 -5.19519045e+02 -1.35081931e+02 45 1.87267342e+02 -3.34937722e+03 7.43267866e+03 | 1.87267342e+02 -3.34937722e+03 7.43267866e+03 46 6.37497361e+06 6.85335709e+06 -9.58066427e+06 | 6.37497361e+06 6.85335709e+06 -9.58066427e+06 47 7.67617801e+03 6.38375590e+03 5.91125711e+03 | 7.67617801e+03 6.38375590e+03 5.91125711e+03 48 -4.22219115e+02 -4.54111990e+02 -4.37053934e+02 | -4.22219115e+02 -4.54111990e+02 -4.37053934e+02 49 1.42647294e+05 -9.72559132e+04 4.06058735e+04 | 1.42647294e+05 -9.72559132e+04 4.06058735e+04 50 3.85143957e+04 6.07678537e+04 -1.50236063e+05 | 3.85143957e+04 6.07678537e+04 -1.50236063e+05 51 -8.24506139e+02 4.70588844e+03 -1.68186732e+03 | -8.24506139e+02 4.70588844e+03 -1.68186732e+03 52 -9.08616481e+03 -6.20151657e+04 -2.71209977e+04 | -9.08616481e+03 -6.20151657e+04 -2.71209977e+04 53 -3.19154204e+04 -1.81617986e+04 1.09934227e+05 | -3.19154204e+04 -1.81617986e+04 1.09934227e+05 54 -1.98238137e+05 4.67158512e+04 9.80790574e+04 | -1.98238137e+05 4.67158512e+04 9.80790574e+04 55 2.14113188e+02 5.56335953e+02 6.29003201e+02 | 2.14113188e+02 5.56335953e+02 6.29003201e+02 56 -1.70762277e+03 2.77242273e+01 1.82623211e+03 | -1.70762277e+03 2.77242273e+01 1.82623211e+03 57 -3.40437786e+03 -2.63254740e+03 1.08269042e+04 | -3.40437786e+03 -2.63254740e+03 1.08269042e+04 58 -2.67712239e+05 1.86016611e+05 1.19508336e+05 | -2.67712239e+05 1.86016611e+05 1.19508336e+05 59 2.42154327e+02 2.32111679e+02 7.49397874e+01 | 2.42154327e+02 2.32111679e+02 7.49397874e+01 60 -6.06182491e+03 5.74571631e+03 -5.20768323e+02 | -6.06182491e+03 5.74571631e+03 -5.20768323e+02 61 1.16286536e+03 2.79394340e+03 2.38530733e+03 | 1.16286536e+03 2.79394340e+03 2.38530733e+03 62 5.69145920e+04 5.97962491e+04 -6.86557034e+04 | 5.69145920e+04 5.97962491e+04 -6.86557034e+04 63 3.23882864e+03 2.27679342e+03 2.05811138e+03 | 3.23882864e+03 2.27679342e+03 2.05811138e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [35, 4, 11, 53, 1, 33, 16, 50, 56, 46, 34, 2, 21, 18, 45, 44, 6, 61, 13, 43, 42, 12, 32, 48, 29, 41, 57, 51, 36, 24, 62, 59, 22, 5, 10, 0, 28, 55, 47, 40, 39, 25, 20, 19, 15, 14, 9, 38, 23, 54, 7, 27, 58, 3, 49, 37, 8, 26, 52, 31, 63, 17, 30, 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)) = 2421.45197886 V(r_1,...,r_N) = 2421.45197886 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 -7.75695352e+00 -1.97814234e+01 -2.53214927e+00 | -7.75695352e+00 -1.97814234e+01 -2.53214927e+00 1 -2.12434928e+03 -3.20714058e+03 5.43421473e+02 | -2.12434928e+03 -3.20714058e+03 5.43421473e+02 2 2.13335742e+03 3.22665725e+03 -5.41783594e+02 | 2.13335742e+03 3.22665725e+03 -5.41783594e+02 3 -9.01148094e-01 -7.38661400e+00 4.36955688e+00 | -9.01148094e-01 -7.38661400e+00 4.36955688e+00 4 -3.07298688e+00 -1.81419878e+00 -1.34862861e+00 | -3.07298688e+00 -1.81419878e+00 -1.34862861e+00 5 -1.81248603e+02 -2.27868429e+03 1.98690051e+02 | -1.81248603e+02 -2.27868429e+03 1.98690051e+02 6 -9.37136584e-01 -1.78516092e-01 8.36512081e-01 | -9.37136584e-01 -1.78516092e-01 8.36512081e-01 7 -1.41387877e+02 1.64910251e+00 -1.43189502e+02 | -1.41387877e+02 1.64910251e+00 -1.43189502e+02 8 -1.30003925e+00 -4.51760973e+00 -3.90332921e+00 | -1.30003925e+00 -4.51760973e+00 -3.90332921e+00 9 1.27923921e+00 4.72749284e+00 3.98775456e+00 | 1.27923921e+00 4.72749284e+00 3.98775456e+00 10 -3.69536697e+01 -1.57815755e+01 -4.59251917e+01 | -3.69536697e+01 -1.57815755e+01 -4.59251917e+01 11 3.87817132e+01 1.00990735e+01 4.24877170e+01 | 3.87817132e+01 1.00990735e+01 4.24877170e+01 12 -2.45577932e-02 -9.82733968e-03 -1.43773767e-03 | -2.45577932e-02 -9.82733968e-03 -1.43773767e-03 13 3.71330788e+00 -2.77137671e+00 -5.94833067e-01 | 3.71330788e+00 -2.77137671e+00 -5.94833067e-01 14 1.70204754e+02 2.29565104e+03 -2.40634082e+02 | 1.70204754e+02 2.29565104e+03 -2.40634082e+02 15 -3.76965752e+03 2.94663850e+03 4.39414981e+02 | -3.76965752e+03 2.94663850e+03 4.39414981e+02 16 -5.77330079e-01 -6.14623101e-01 -7.39033193e-01 | -5.77330079e-01 -6.14623101e-01 -7.39033193e-01 17 2.46875790e+01 -7.20596388e+01 -5.89176069e+01 | 2.46875790e+01 -7.20596388e+01 -5.89176069e+01 18 -2.46249910e+02 -3.74670232e+02 -4.54648775e+02 | -2.46249910e+02 -3.74670232e+02 -4.54648775e+02 19 2.46173813e+02 3.74523681e+02 4.54789933e+02 | 2.46173813e+02 3.74523681e+02 4.54789933e+02 20 1.20563230e+01 1.33793465e+01 -1.19138294e+01 | 1.20563230e+01 1.33793465e+01 -1.19138294e+01 21 1.36601315e+02 -1.24068424e+02 -3.64260394e+01 | 1.36601315e+02 -1.24068424e+02 -3.64260394e+01 22 -2.90976468e+01 6.97056702e+01 5.68044040e+01 | -2.90976468e+01 6.97056702e+01 5.68044040e+01 23 -3.33118075e+00 7.89822931e+00 -8.71694854e+00 | -3.33118075e+00 7.89822931e+00 -8.71694854e+00 24 -2.28605392e-01 8.07565123e+00 -7.38067269e+00 | -2.28605392e-01 8.07565123e+00 -7.38067269e+00 25 2.40596412e+00 -6.41790865e+00 -1.60898441e+00 | 2.40596412e+00 -6.41790865e+00 -1.60898441e+00 26 -2.06800224e+01 1.30974995e-01 -1.48964583e+01 | -2.06800224e+01 1.30974995e-01 -1.48964583e+01 27 2.05520093e+01 -1.80131537e-01 1.49928634e+01 | 2.05520093e+01 -1.80131537e-01 1.49928634e+01 28 -1.20741872e+03 -3.57487102e+03 -2.00630364e+03 | -1.20741872e+03 -3.57487102e+03 -2.00630364e+03 29 1.20642419e+03 3.57982557e+03 2.00896201e+03 | 1.20642419e+03 3.57982557e+03 2.00896201e+03 30 -1.43067791e+02 1.84106390e+01 -1.29505958e+02 | -1.43067791e+02 1.84106390e+01 -1.29505958e+02 31 -1.22772549e+02 5.01629538e+02 -3.57891712e+02 | -1.22772549e+02 5.01629538e+02 -3.57891712e+02 32 -1.17496731e+00 -2.14442017e+00 -1.07870265e+00 | -1.17496731e+00 -2.14442017e+00 -1.07870265e+00 33 -6.50209086e+00 1.06013106e+01 -7.98571984e+00 | -6.50209086e+00 1.06013106e+01 -7.98571984e+00 34 1.86915382e+02 -1.21757664e+02 1.17859686e+02 | 1.86915382e+02 -1.21757664e+02 1.17859686e+02 35 -2.01991083e+01 1.27432068e+01 -1.19495297e+01 | -2.01991083e+01 1.27432068e+01 -1.19495297e+01 36 8.45960900e+00 -9.49424327e+00 6.70657880e+00 | 8.45960900e+00 -9.49424327e+00 6.70657880e+00 37 -1.76527283e+00 -3.06835011e+00 4.69929535e+00 | -1.76527283e+00 -3.06835011e+00 4.69929535e+00 38 -1.35105634e+00 5.67290400e-01 1.10248947e+00 | -1.35105634e+00 5.67290400e-01 1.10248947e+00 39 1.58946382e-01 1.94054529e-01 7.80596787e-02 | 1.58946382e-01 1.94054529e-01 7.80596787e-02 40 -9.40800930e+02 -4.88251374e+01 -5.66373072e+02 | -9.40800930e+02 -4.88251374e+01 -5.66373072e+02 41 9.46362482e+02 2.82751315e+01 6.06635622e+02 | 9.46362482e+02 2.82751315e+01 6.06635622e+02 42 3.80978202e+03 -2.98002944e+03 -4.46395402e+02 | 3.80978202e+03 -2.98002944e+03 -4.46395402e+02 43 -1.22032475e-01 -2.60367773e-02 -3.85014166e-02 | -1.22032475e-01 -2.60367773e-02 -3.85014166e-02 44 -2.53283792e+01 -3.61281675e+01 -1.21083706e+01 | -2.53283792e+01 -3.61281675e+01 -1.21083706e+01 45 2.55745762e+01 3.59661668e+01 1.24770365e+01 | 2.55745762e+01 3.59661668e+01 1.24770365e+01 46 2.04261600e+01 -1.26661006e+01 6.42391104e+00 | 2.04261600e+01 -1.26661006e+01 6.42391104e+00 47 2.13837930e+00 3.43646725e+00 1.86152748e+00 | 2.13837930e+00 3.43646725e+00 1.86152748e+00 48 -5.72549015e+01 1.06691635e+02 3.53634101e+01 | -5.72549015e+01 1.06691635e+02 3.53634101e+01 49 6.67721418e-02 2.84775077e-01 1.80071320e+00 | 6.67721418e-02 2.84775077e-01 1.80071320e+00 50 -1.34877090e+02 1.16535431e+02 4.16598587e+01 | -1.34877090e+02 1.16535431e+02 4.16598587e+01 51 4.60330195e+00 5.47355210e+00 5.30776442e+00 | 4.60330195e+00 5.47355210e+00 5.30776442e+00 52 -2.04860849e+03 -2.60557569e+03 -2.10720991e+03 | -2.04860849e+03 -2.60557569e+03 -2.10720991e+03 53 1.99301443e+03 2.55678348e+03 2.15122061e+03 | 1.99301443e+03 2.55678348e+03 2.15122061e+03 54 -2.08957962e+00 -3.88089991e+00 -1.54660115e+00 | -2.08957962e+00 -3.88089991e+00 -1.54660115e+00 55 2.20222273e+00 3.78272495e+00 1.48345173e+00 | 2.20222273e+00 3.78272495e+00 1.48345173e+00 56 -3.41644753e+01 3.93352383e+01 1.25426089e+01 | -3.41644753e+01 3.93352383e+01 1.25426089e+01 57 -1.20063990e+01 1.10538258e+01 -1.18258366e+01 | -1.20063990e+01 1.10538258e+01 -1.18258366e+01 58 2.62972187e+02 -5.12837922e+02 4.90893154e+02 | 2.62972187e+02 -5.12837922e+02 4.90893154e+02 59 -6.50649415e-02 -6.50481409e-02 1.64745359e-02 | -6.50649415e-02 -6.50481409e-02 1.64745359e-02 60 1.43837829e+01 -1.24834401e+01 9.89539014e+00 | 1.43837829e+01 -1.24834401e+01 9.89539014e+00 61 1.54202076e-01 1.46169646e-01 1.67110947e-01 | 1.54202076e-01 1.46169646e-01 1.67110947e-01 62 5.38509326e+01 4.91563258e+01 -4.14756509e+01 | 5.38509326e+01 4.91563258e+01 -4.14756509e+01 63 2.03471975e-02 -9.80082904e-02 -1.02304131e-01 | 2.03471975e-02 -9.80082904e-02 -1.02304131e-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 = [14, 22, 56, 53, 63, 19, 12, 35, 62, 10, 9, 44, 6, 16, 0, 57, 13, 60, 34, 5, 58, 59, 1, 52, 48, 39, 50, 29, 43, 27, 40, 33, 36, 31, 18, 7, 32, 51, 45, 25, 30, 55, 54, 28, 11, 38, 61, 49, 24, 47, 26, 37, 23, 3, 42, 41, 2, 15, 20, 21, 17, 46, 8, 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)) = 2045278.30979 V(r_1,...,r_N) = 2045278.30979 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 -2.19132072e+03 -1.31672565e+04 -9.25890791e+03 | -2.19132072e+03 -1.31672565e+04 -9.25890791e+03 1 2.44824506e+04 -4.83538026e+03 -4.70549932e+04 | 2.44824506e+04 -4.83538026e+03 -4.70549932e+04 2 3.02627474e+06 -4.20459923e+06 -6.21685136e+06 | 3.02627474e+06 -4.20459923e+06 -6.21685136e+06 3 -3.02505792e+06 4.20278872e+06 6.21566584e+06 | -3.02505792e+06 4.20278872e+06 6.21566584e+06 4 -7.29903172e+04 -4.78180278e+04 -7.78265602e+04 | -7.29903172e+04 -4.78180278e+04 -7.78265602e+04 5 -4.29907999e+04 1.02352162e+05 -5.88991996e+04 | -4.29907999e+04 1.02352162e+05 -5.88991996e+04 6 -2.29731769e+04 1.77879385e+04 5.57707663e+04 | -2.29731769e+04 1.77879385e+04 5.57707663e+04 7 1.18896471e+03 -6.20335427e+03 7.79231127e+01 | 1.18896471e+03 -6.20335427e+03 7.79231127e+01 8 -2.23000441e+05 -2.44009103e+05 -2.58443948e+05 | -2.23000441e+05 -2.44009103e+05 -2.58443948e+05 9 2.15071306e+05 2.50437701e+05 2.50262715e+05 | 2.15071306e+05 2.50437701e+05 2.50262715e+05 10 1.29892054e+03 -3.13285438e+03 -3.34406465e+03 | 1.29892054e+03 -3.13285438e+03 -3.34406465e+03 11 8.05120623e+03 -5.32228182e+03 8.84604561e+02 | 8.05120623e+03 -5.32228182e+03 8.84604561e+02 12 1.89699835e+03 -1.59557566e+04 -3.02068093e+03 | 1.89699835e+03 -1.59557566e+04 -3.02068093e+03 13 7.45718777e+03 5.33197568e+03 7.50789936e+03 | 7.45718777e+03 5.33197568e+03 7.50789936e+03 14 -1.12011715e+03 1.31692217e+03 2.01303475e+03 | -1.12011715e+03 1.31692217e+03 2.01303475e+03 15 -2.23704609e+03 -1.30544838e+02 -8.37702548e+02 | -2.23704609e+03 -1.30544838e+02 -8.37702548e+02 16 -1.48075259e+03 -1.09522825e+03 -1.23031146e+03 | -1.48075259e+03 -1.09522825e+03 -1.23031146e+03 17 -9.81178390e+03 2.48686261e+04 -6.49929344e+03 | -9.81178390e+03 2.48686261e+04 -6.49929344e+03 18 -2.52021674e+04 -2.01703635e+04 -3.12066467e+04 | -2.52021674e+04 -2.01703635e+04 -3.12066467e+04 19 2.78132697e+04 2.35385847e+04 2.75768412e+04 | 2.78132697e+04 2.35385847e+04 2.75768412e+04 20 9.11163270e+03 -2.32288530e+04 7.78692426e+03 | 9.11163270e+03 -2.32288530e+04 7.78692426e+03 21 4.21116530e+03 -1.05690686e+04 -1.57678826e+04 | 4.21116530e+03 -1.05690686e+04 -1.57678826e+04 22 -1.40929541e+04 -5.74868743e+03 -1.30148067e+03 | -1.40929541e+04 -5.74868743e+03 -1.30148067e+03 23 1.32019782e+04 6.64928646e+03 1.17277731e+03 | 1.32019782e+04 6.64928646e+03 1.17277731e+03 24 -3.19304749e+03 1.46969509e+03 -2.00816073e+03 | -3.19304749e+03 1.46969509e+03 -2.00816073e+03 25 -1.04174809e+06 2.67013306e+06 -1.19453387e+06 | -1.04174809e+06 2.67013306e+06 -1.19453387e+06 26 -2.31440133e+03 -9.26569869e+03 -9.81692446e+03 | -2.31440133e+03 -9.26569869e+03 -9.81692446e+03 27 2.87837204e+03 9.84770028e+03 9.05890258e+03 | 2.87837204e+03 9.84770028e+03 9.05890258e+03 28 1.03811190e+06 -2.66433347e+06 1.19557219e+06 | 1.03811190e+06 -2.66433347e+06 1.19557219e+06 29 5.12984425e+02 3.56421658e+02 3.01952140e+02 | 5.12984425e+02 3.56421658e+02 3.01952140e+02 30 -8.59795187e+04 -7.95301429e+04 -1.33988242e+05 | -8.59795187e+04 -7.95301429e+04 -1.33988242e+05 31 8.60961600e+04 8.41848399e+04 1.33717233e+05 | 8.60961600e+04 8.41848399e+04 1.33717233e+05 32 -6.54883863e+02 -2.09448178e+03 -8.54983443e+02 | -6.54883863e+02 -2.09448178e+03 -8.54983443e+02 33 -4.78769536e+02 -3.59440294e+03 -4.83655081e+03 | -4.78769536e+02 -3.59440294e+03 -4.83655081e+03 34 -2.45511712e+03 1.61689565e+04 1.27017106e+04 | -2.45511712e+03 1.61689565e+04 1.27017106e+04 35 -5.62347286e+03 -8.26878251e+03 5.34055235e+03 | -5.62347286e+03 -8.26878251e+03 5.34055235e+03 36 -3.64143521e+01 -3.11094946e+02 6.00699832e+01 | -3.64143521e+01 -3.11094946e+02 6.00699832e+01 37 -1.07441206e+04 -1.81912139e+03 1.35565132e+04 | -1.07441206e+04 -1.81912139e+03 1.35565132e+04 38 -3.75846500e+03 4.86745416e+03 5.70394212e+03 | -3.75846500e+03 4.86745416e+03 5.70394212e+03 39 6.78954063e+01 4.81098035e+01 1.30457970e+03 | 6.78954063e+01 4.81098035e+01 1.30457970e+03 40 1.19528270e+05 -7.25269751e+04 1.20474283e+05 | 1.19528270e+05 -7.25269751e+04 1.20474283e+05 41 -3.17563506e+05 -2.71782047e+05 1.43931128e+05 | -3.17563506e+05 -2.71782047e+05 1.43931128e+05 42 3.19465504e+05 2.72490323e+05 -1.40514511e+05 | 3.19465504e+05 2.72490323e+05 -1.40514511e+05 43 3.28618451e+03 -1.07566224e+03 1.47421609e+03 | 3.28618451e+03 -1.07566224e+03 1.47421609e+03 44 -9.24028204e+05 -3.19281965e+05 -9.32092619e+05 | -9.24028204e+05 -3.19281965e+05 -9.32092619e+05 45 9.24214892e+05 3.19209831e+05 9.32370235e+05 | 9.24214892e+05 3.19209831e+05 9.32370235e+05 46 1.12361785e+04 9.72400536e+02 -1.24967122e+04 | 1.12361785e+04 9.72400536e+02 -1.24967122e+04 47 -4.84796152e+01 -1.14727453e+02 1.38667316e+02 | -4.84796152e+01 -1.14727453e+02 1.38667316e+02 48 -2.76496042e+04 -9.53658452e+03 -7.08091237e+04 | -2.76496042e+04 -9.53658452e+03 -7.08091237e+04 49 -2.13738550e+04 1.85824013e+04 3.25502373e+04 | -2.13738550e+04 1.85824013e+04 3.25502373e+04 50 -1.19898118e+04 -7.07859117e+03 -2.33823522e+03 | -1.19898118e+04 -7.07859117e+03 -2.33823522e+03 51 9.69617878e+02 1.96129318e+04 1.65737245e+04 | 9.69617878e+02 1.96129318e+04 1.65737245e+04 52 4.87524356e+04 -1.32012632e+04 3.55097667e+04 | 4.87524356e+04 -1.32012632e+04 3.55097667e+04 53 -2.56785192e+03 -2.48702961e+03 3.42471492e+03 | -2.56785192e+03 -2.48702961e+03 3.42471492e+03 54 -2.41500228e+05 -5.12283674e+04 -1.19714125e+05 | -2.41500228e+05 -5.12283674e+04 -1.19714125e+05 55 2.38300133e+05 6.03281160e+04 1.25778107e+05 | 2.38300133e+05 6.03281160e+04 1.25778107e+05 56 -1.06349259e+03 6.40797846e+03 -9.75760928e+03 | -1.06349259e+03 6.40797846e+03 -9.75760928e+03 57 -2.54678147e+06 1.94251204e+06 -1.35009599e+06 | -2.54678147e+06 1.94251204e+06 -1.35009599e+06 58 -4.25412088e+05 -3.73648473e+05 -2.75926303e+05 | -4.25412088e+05 -3.73648473e+05 -2.75926303e+05 59 4.28461601e+05 3.76051744e+05 2.74036188e+05 | 4.28461601e+05 3.76051744e+05 2.74036188e+05 60 2.55495703e+06 -1.94764060e+06 1.35497295e+06 | 2.55495703e+06 -1.94764060e+06 1.35497295e+06 61 4.19110808e+02 7.03442131e+01 4.27852795e+02 | 4.19110808e+02 7.03442131e+01 4.27852795e+02 62 -1.72043108e+03 1.83346850e+03 -4.09039749e+02 | -1.72043108e+03 1.83346850e+03 -4.09039749e+02 63 4.51603178e+03 4.58573968e+03 4.03697934e+03 | 4.51603178e+03 4.58573968e+03 4.03697934e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [33, 35, 15, 19, 62, 13, 30, 26, 38, 25, 14, 32, 61, 5, 10, 2, 45, 50, 46, 3, 41, 57, 51, 27, 28, 9, 7, 23, 24, 36, 6, 54, 11, 0, 43, 1, 29, 40, 8, 53, 37, 20, 55, 34, 56, 16, 18, 63, 52, 59, 17, 22, 48, 39, 31, 42, 44, 21, 60, 49, 58, 12, 4, 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)) = 36392.5218764 V(r_1,...,r_N) = 36392.5218764 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 -6.80903611e+03 -5.14007602e+03 -3.96904753e+03 | -6.80903611e+03 -5.14007602e+03 -3.96904753e+03 1 5.31119831e+03 2.41537074e+03 5.36982166e+03 | 5.31119831e+03 2.41537074e+03 5.36982166e+03 2 1.54432738e+03 1.51466879e+03 -2.24654769e+03 | 1.54432738e+03 1.51466879e+03 -2.24654769e+03 3 4.44574303e+02 5.60391345e+02 1.26575921e+02 | 4.44574303e+02 5.60391345e+02 1.26575921e+02 4 1.20864563e+01 -1.16134845e+02 1.27328580e+02 | 1.20864563e+01 -1.16134845e+02 1.27328580e+02 5 -4.13023797e+03 -1.89715502e+03 -1.46901741e+04 | -4.13023797e+03 -1.89715502e+03 -1.46901741e+04 6 -5.09190807e+02 7.59599161e+02 6.01037451e+02 | -5.09190807e+02 7.59599161e+02 6.01037451e+02 7 1.42420641e+03 -2.83889764e+03 -1.64028473e+03 | 1.42420641e+03 -2.83889764e+03 -1.64028473e+03 8 -1.20109409e+02 -1.66647593e+02 -2.13229487e+02 | -1.20109409e+02 -1.66647593e+02 -2.13229487e+02 9 4.08947054e+03 -7.66607985e+03 -4.78821008e+03 | 4.08947054e+03 -7.66607985e+03 -4.78821008e+03 10 -6.37588132e+03 -7.86786908e+03 -5.53809807e+03 | -6.37588132e+03 -7.86786908e+03 -5.53809807e+03 11 6.37903268e+03 7.84793389e+03 5.54807618e+03 | 6.37903268e+03 7.84793389e+03 5.54807618e+03 12 -1.01777755e+04 -9.82195002e+03 -4.45204822e+03 | -1.01777755e+04 -9.82195002e+03 -4.45204822e+03 13 1.01862427e+04 9.83029098e+03 4.45652591e+03 | 1.01862427e+04 9.83029098e+03 4.45652591e+03 14 -3.94872544e+03 7.89590413e+03 4.95029720e+03 | -3.94872544e+03 7.89590413e+03 4.95029720e+03 15 6.96928071e+03 -5.90904323e+03 -3.45159569e+03 | 6.96928071e+03 -5.90904323e+03 -3.45159569e+03 16 8.96445932e+00 -3.37411471e+00 8.13144813e+00 | 8.96445932e+00 -3.37411471e+00 8.13144813e+00 17 -1.30577687e+04 -1.18227569e+04 8.25142337e+03 | -1.30577687e+04 -1.18227569e+04 8.25142337e+03 18 1.66168297e+03 3.60033358e+03 -1.40568852e+04 | 1.66168297e+03 3.60033358e+03 -1.40568852e+04 19 1.11579489e+04 8.47826353e+03 5.58106306e+03 | 1.11579489e+04 8.47826353e+03 5.58106306e+03 20 2.81697010e+02 -2.96949355e+02 2.12925187e+02 | 2.81697010e+02 -2.96949355e+02 2.12925187e+02 21 3.02705179e+02 -2.56500211e+03 -1.96996380e+03 | 3.02705179e+02 -2.56500211e+03 -1.96996380e+03 22 -3.29242629e+01 1.95603826e+01 2.18864797e+01 | -3.29242629e+01 1.95603826e+01 2.18864797e+01 23 -7.89442877e-01 4.01384184e+00 2.79540097e+00 | -7.89442877e-01 4.01384184e+00 2.79540097e+00 24 5.25919059e+00 -1.95796371e+02 -1.67991103e+02 | 5.25919059e+00 -1.95796371e+02 -1.67991103e+02 25 2.47903953e+03 1.60874609e+03 -8.18943473e+03 | 2.47903953e+03 1.60874609e+03 -8.18943473e+03 26 6.95112683e+01 3.65880347e+01 -7.59190469e+01 | 6.95112683e+01 3.65880347e+01 -7.59190469e+01 27 -7.49862738e+00 -5.17977837e+00 2.34964780e+00 | -7.49862738e+00 -5.17977837e+00 2.34964780e+00 28 -8.76850103e+00 1.46107004e+01 2.59227546e+01 | -8.76850103e+00 1.46107004e+01 2.59227546e+01 29 7.62382037e+01 -7.58853762e+01 -7.62863277e+01 | 7.62382037e+01 -7.58853762e+01 -7.62863277e+01 30 1.19112038e+03 -8.36810880e+02 4.73130194e+03 | 1.19112038e+03 -8.36810880e+02 4.73130194e+03 31 6.49093185e-01 -9.49682337e+00 -4.45857468e-01 | 6.49093185e-01 -9.49682337e+00 -4.45857468e-01 32 8.54366605e+00 7.23099074e+00 -1.51292513e+00 | 8.54366605e+00 7.23099074e+00 -1.51292513e+00 33 -2.91049112e+02 -4.35361424e+01 2.15371386e+02 | -2.91049112e+02 -4.35361424e+01 2.15371386e+02 34 -1.04332900e+04 1.34360643e+04 1.20597642e+04 | -1.04332900e+04 1.34360643e+04 1.20597642e+04 35 -1.54977140e+03 1.01790456e+03 -7.99752798e+02 | -1.54977140e+03 1.01790456e+03 -7.99752798e+02 36 -2.13160954e+03 -4.81306264e+03 -7.77591869e+02 | -2.13160954e+03 -4.81306264e+03 -7.77591869e+02 37 1.19222311e+03 3.80225018e+03 1.68414993e+03 | 1.19222311e+03 3.80225018e+03 1.68414993e+03 38 -1.42197267e+04 -3.64743023e+03 -5.89850841e+03 | -1.42197267e+04 -3.64743023e+03 -5.89850841e+03 39 1.41944387e+04 3.53355270e+03 5.94326799e+03 | 1.41944387e+04 3.53355270e+03 5.94326799e+03 40 1.46965650e+04 -1.13982623e+04 2.25778417e+03 | 1.46965650e+04 -1.13982623e+04 2.25778417e+03 41 -1.58230493e+02 -3.80365254e+01 -6.61794452e+00 | -1.58230493e+02 -3.80365254e+01 -6.61794452e+00 42 6.80707125e+01 -9.68692183e+01 -6.12466986e+01 | 6.80707125e+01 -9.68692183e+01 -6.12466986e+01 43 1.94508306e+01 2.83109859e+01 1.44035136e+01 | 1.94508306e+01 2.83109859e+01 1.44035136e+01 44 9.90586717e+01 -5.59708269e+01 5.75924927e+01 | 9.90586717e+01 -5.59708269e+01 5.75924927e+01 45 1.38799256e+01 3.74572655e+00 1.30825927e+01 | 1.38799256e+01 3.74572655e+00 1.30825927e+01 46 2.61859783e+03 -9.05068490e+01 5.99761981e+01 | 2.61859783e+03 -9.05068490e+01 5.99761981e+01 47 2.70303993e+00 -1.75056539e+01 7.57227072e+01 | 2.70303993e+00 -1.75056539e+01 7.57227072e+01 48 -6.66324706e+03 -1.94228489e+03 -3.12371921e+03 | -6.66324706e+03 -1.94228489e+03 -3.12371921e+03 49 1.41932087e+04 -2.22378766e+04 -1.51623036e+04 | 1.41932087e+04 -2.22378766e+04 -1.51623036e+04 50 -4.72091583e+03 2.55853062e+03 5.16572653e+03 | -4.72091583e+03 2.55853062e+03 5.16572653e+03 51 -1.86579233e+04 1.39169751e+04 -2.05461940e+04 | -1.86579233e+04 1.39169751e+04 -2.05461940e+04 52 1.41810909e+03 -1.54957361e+03 1.81839754e+03 | 1.41810909e+03 -1.54957361e+03 1.81839754e+03 53 3.95655068e+00 -3.34064744e+00 -1.01758424e+01 | 3.95655068e+00 -3.34064744e+00 -1.01758424e+01 54 -1.04729030e+04 2.77975244e+04 1.69918566e+04 | -1.04729030e+04 2.77975244e+04 1.69918566e+04 55 1.42934155e+02 8.97457464e+02 1.05914899e+03 | 1.42934155e+02 8.97457464e+02 1.05914899e+03 56 -6.42636031e+03 5.28936060e+03 3.82445164e+03 | -6.42636031e+03 5.28936060e+03 3.82445164e+03 57 1.17178632e+02 -3.71349149e+02 -1.21853791e+02 | 1.17178632e+02 -3.71349149e+02 -1.21853791e+02 58 -9.80289586e+01 6.49133632e+01 7.63563850e+01 | -9.80289586e+01 6.49133632e+01 7.63563850e+01 59 -3.30028433e+00 -2.86464674e+00 2.56090492e+00 | -3.30028433e+00 -2.86464674e+00 2.56090492e+00 60 -1.84113314e+04 -6.01219964e+03 -1.57693275e+04 | -1.84113314e+04 -6.01219964e+03 -1.57693275e+04 61 1.84347783e+04 6.02275184e+03 1.57510961e+04 | 1.84347783e+04 6.02275184e+03 1.57510961e+04 62 1.85980352e+04 -1.33999168e+04 2.07249964e+04 | 1.85980352e+04 -1.33999168e+04 2.07249964e+04 63 -5.74333902e-01 -7.15667538e+00 -8.20216101e+00 | -5.74333902e-01 -7.15667538e+00 -8.20216101e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [56, 46, 35, 12, 26, 48, 57, 21, 15, 59, 20, 42, 3, 53, 24, 8, 50, 54, 29, 47, 10, 7, 63, 58, 14, 38, 4, 45, 62, 18, 51, 60, 55, 39, 40, 2, 61, 44, 25, 33, 34, 49, 11, 52, 37, 27, 1, 19, 5, 41, 16, 30, 43, 13, 17, 32, 0, 6, 23, 9, 31, 36, 28, 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)) = 1109216.72112 V(r_1,...,r_N) = 1109216.72112 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 -1.56692980e+03 -5.51135548e+02 -2.34877281e+02 | -1.56692980e+03 -5.51135548e+02 -2.34877281e+02 1 -6.15834983e+03 -4.97335668e+04 -6.16931591e+03 | -6.15834983e+03 -4.97335668e+04 -6.16931591e+03 2 7.88586344e+03 5.02632422e+04 6.11671518e+03 | 7.88586344e+03 5.02632422e+04 6.11671518e+03 3 2.23854275e+02 -1.39346123e+02 -3.65578347e+02 | 2.23854275e+02 -1.39346123e+02 -3.65578347e+02 4 -2.54621974e+02 -4.30136475e+02 -2.73155302e+02 | -2.54621974e+02 -4.30136475e+02 -2.73155302e+02 5 2.57129180e+02 3.74840485e+02 3.55873801e+02 | 2.57129180e+02 3.74840485e+02 3.55873801e+02 6 -1.96910680e+02 5.59515513e+01 2.20732484e+02 | -1.96910680e+02 5.59515513e+01 2.20732484e+02 7 1.70193632e+01 -2.53698041e+02 -3.82138936e+02 | 1.70193632e+01 -2.53698041e+02 -3.82138936e+02 8 -3.81521889e-01 2.94504536e+00 3.38378689e+00 | -3.81521889e-01 2.94504536e+00 3.38378689e+00 9 8.13453940e+06 -6.19054175e+06 -9.17907385e+06 | 8.13453940e+06 -6.19054175e+06 -9.17907385e+06 10 -4.48933757e+00 -6.46258310e+00 -3.03874681e+00 | -4.48933757e+00 -6.46258310e+00 -3.03874681e+00 11 1.76982363e+01 -9.37638311e-01 1.46306895e+00 | 1.76982363e+01 -9.37638311e-01 1.46306895e+00 12 -3.14514290e+01 -1.04025310e+02 -6.74675333e+01 | -3.14514290e+01 -1.04025310e+02 -6.74675333e+01 13 5.03145684e+02 -9.34471260e+01 -4.64423242e+02 | 5.03145684e+02 -9.34471260e+01 -4.64423242e+02 14 -8.13432207e+06 6.19031528e+06 9.17916309e+06 | -8.13432207e+06 6.19031528e+06 9.17916309e+06 15 6.48826487e+03 -5.28104616e+03 -5.42438645e+03 | 6.48826487e+03 -5.28104616e+03 -5.42438645e+03 16 3.19934104e+00 -7.83757574e-01 3.15522882e+00 | 3.19934104e+00 -7.83757574e-01 3.15522882e+00 17 -3.50479623e+04 4.18420816e+04 -6.30452129e+03 | -3.50479623e+04 4.18420816e+04 -6.30452129e+03 18 -4.28983654e+01 -1.03796842e+02 -9.59661781e+01 | -4.28983654e+01 -1.03796842e+02 -9.59661781e+01 19 -2.72833341e+02 6.80916906e+02 -1.83436288e+02 | -2.72833341e+02 6.80916906e+02 -1.83436288e+02 20 3.46179433e+04 -4.14721154e+04 6.55209762e+03 | 3.46179433e+04 -4.14721154e+04 6.55209762e+03 21 7.86686511e+03 -5.87662678e+04 1.34221460e+05 | 7.86686511e+03 -5.87662678e+04 1.34221460e+05 22 -6.18867605e+03 -3.05693486e+03 -1.66310244e+04 | -6.18867605e+03 -3.05693486e+03 -1.66310244e+04 23 6.03651233e+03 3.13263593e+03 1.65367554e+04 | 6.03651233e+03 3.13263593e+03 1.65367554e+04 24 -7.69276979e+02 -6.92858416e+02 -3.02324078e+02 | -7.69276979e+02 -6.92858416e+02 -3.02324078e+02 25 -2.10830709e+02 -7.20542808e+02 1.72632053e+03 | -2.10830709e+02 -7.20542808e+02 1.72632053e+03 26 9.83530608e+02 1.41063349e+03 -1.99230203e+03 | 9.83530608e+02 1.41063349e+03 -1.99230203e+03 27 2.04546266e+02 9.38114030e+01 2.31497752e+02 | 2.04546266e+02 9.38114030e+01 2.31497752e+02 28 -4.15124402e+01 -2.43043068e+02 3.88856369e+01 | -4.15124402e+01 -2.43043068e+02 3.88856369e+01 29 1.24446423e+02 3.38691118e+01 1.14000465e+02 | 1.24446423e+02 3.38691118e+01 1.14000465e+02 30 -7.84432883e+03 5.83322056e+04 -1.33762327e+05 | -7.84432883e+03 5.83322056e+04 -1.33762327e+05 31 -3.07471362e+02 2.48166947e+02 -2.48453778e+02 | -3.07471362e+02 2.48166947e+02 -2.48453778e+02 32 -1.83629395e+02 -1.70476078e+02 -1.19236234e+02 | -1.83629395e+02 -1.70476078e+02 -1.19236234e+02 33 -1.50421015e+04 1.01989493e+04 -3.15280353e+03 | -1.50421015e+04 1.01989493e+04 -3.15280353e+03 34 -2.89279511e+04 -2.38793204e+04 -2.95973461e+04 | -2.89279511e+04 -2.38793204e+04 -2.95973461e+04 35 2.82427425e+04 2.44175471e+04 2.87853308e+04 | 2.82427425e+04 2.44175471e+04 2.87853308e+04 36 1.52884058e+04 -1.00913659e+04 3.23375766e+03 | 1.52884058e+04 -1.00913659e+04 3.23375766e+03 37 -1.14059340e+01 -1.14288254e+01 2.47276891e+01 | -1.14059340e+01 -1.14288254e+01 2.47276891e+01 38 -7.07256412e+01 4.44646123e+01 4.01238540e+01 | -7.07256412e+01 4.44646123e+01 4.01238540e+01 39 -4.19147562e+02 -8.17947048e+02 1.89990015e+03 | -4.19147562e+02 -8.17947048e+02 1.89990015e+03 40 -5.23078692e+02 -1.40052139e+03 -1.23074931e+03 | -5.23078692e+02 -1.40052139e+03 -1.23074931e+03 41 2.68262770e+03 -1.22184344e+03 3.74680674e+02 | 2.68262770e+03 -1.22184344e+03 3.74680674e+02 42 -2.65903000e+02 1.97120551e+02 3.83208297e+02 | -2.65903000e+02 1.97120551e+02 3.83208297e+02 43 1.50669418e+02 -1.77859318e+02 -9.30913321e+01 | 1.50669418e+02 -1.77859318e+02 -9.30913321e+01 44 -5.71299593e+02 -6.21053282e+02 -2.95869633e+02 | -5.71299593e+02 -6.21053282e+02 -2.95869633e+02 45 6.28652235e+02 5.79443657e+02 3.27146973e+02 | 6.28652235e+02 5.79443657e+02 3.27146973e+02 46 -1.36809899e+03 1.70017616e+03 1.68873625e+03 | -1.36809899e+03 1.70017616e+03 1.68873625e+03 47 -1.06478706e-02 -1.36138046e+00 -5.68837037e+00 | -1.06478706e-02 -1.36138046e+00 -5.68837037e+00 48 -3.37572998e+04 -3.94580647e+04 8.35178243e+03 | -3.37572998e+04 -3.94580647e+04 8.35178243e+03 49 3.33268133e+04 3.97454284e+04 -8.21446228e+03 | 3.33268133e+04 3.97454284e+04 -8.21446228e+03 50 -7.04580013e+03 -1.03398907e+05 -5.74850133e+04 | -7.04580013e+03 -1.03398907e+05 -5.74850133e+04 51 7.32778146e+03 1.03486059e+05 5.75305257e+04 | 7.32778146e+03 1.03486059e+05 5.75305257e+04 52 3.30115785e+02 1.04152154e+03 -1.52843237e+03 | 3.30115785e+02 1.04152154e+03 -1.52843237e+03 53 8.94402608e+00 1.66164101e+01 5.89543280e+00 | 8.94402608e+00 1.66164101e+01 5.89543280e+00 54 -8.38227629e+00 -1.03405152e+01 -6.50278584e+00 | -8.38227629e+00 -1.03405152e+01 -6.50278584e+00 55 1.15804429e+01 8.85619611e+00 2.90523805e+00 | 1.15804429e+01 8.85619611e+00 2.90523805e+00 56 -8.24450956e+03 1.77723455e+03 4.60335665e+03 | -8.24450956e+03 1.77723455e+03 4.60335665e+03 57 1.71714959e+03 2.80753640e+03 4.19950139e+02 | 1.71714959e+03 2.80753640e+03 4.19950139e+02 58 1.18725938e+04 -4.93022770e+04 -6.62142546e+04 | 1.18725938e+04 -4.93022770e+04 -6.62142546e+04 59 -1.12231110e+04 4.92611690e+04 6.63875009e+04 | -1.12231110e+04 4.92611690e+04 6.63875009e+04 60 -1.14226998e+02 2.09815643e+02 1.03996419e+02 | -1.14226998e+02 2.09815643e+02 1.03996419e+02 61 -3.20967730e+00 1.17069519e+00 -2.43056523e+00 | -3.20967730e+00 1.17069519e+00 -2.43056523e+00 62 -3.18729476e+02 4.65022579e+02 4.56526067e+02 | -3.18729476e+02 4.65022579e+02 4.56526067e+02 63 2.12570425e+00 9.95344018e+00 1.89895455e+01 | 2.12570425e+00 9.95344018e+00 1.89895455e+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 = [30, 24, 49, 58, 18, 9, 17, 48, 31, 5, 28, 52, 44, 32, 43, 38, 23, 6, 4, 60, 29, 53, 59, 16, 1, 40, 27, 26, 10, 20, 0, 8, 13, 46, 62, 39, 37, 36, 15, 35, 25, 51, 45, 14, 12, 42, 33, 54, 7, 2, 56, 41, 11, 21, 47, 57, 50, 55, 3, 22, 19, 63, 34, 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)) = 35113.3538677 V(r_1,...,r_N) = 35113.3538677 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 -3.63926288e+00 -1.43958468e+00 -3.02967196e+00 | -3.63926288e+00 -1.43958468e+00 -3.02967196e+00 1 -1.07121659e+04 4.49625328e+04 -1.29785464e+04 | -1.07121659e+04 4.49625328e+04 -1.29785464e+04 2 7.08447580e+00 8.25512727e+00 -1.99343800e+01 | 7.08447580e+00 8.25512727e+00 -1.99343800e+01 3 7.20859172e+03 -4.57266156e+03 -4.59298117e+03 | 7.20859172e+03 -4.57266156e+03 -4.59298117e+03 4 1.07169300e+04 -4.49719772e+04 1.30023420e+04 | 1.07169300e+04 -4.49719772e+04 1.30023420e+04 5 -2.24437395e+01 -7.90916799e+01 -1.77082860e+02 | -2.24437395e+01 -7.90916799e+01 -1.77082860e+02 6 -2.28983928e+04 -3.76127145e+04 -2.15188074e+04 | -2.28983928e+04 -3.76127145e+04 -2.15188074e+04 7 2.55807430e+04 3.69943977e+04 1.83062553e+04 | 2.55807430e+04 3.69943977e+04 1.83062553e+04 8 -3.15860355e-01 1.84923978e+00 1.78928796e+00 | -3.15860355e-01 1.84923978e+00 1.78928796e+00 9 6.09930405e+03 -1.20795336e+04 -2.41185607e+03 | 6.09930405e+03 -1.20795336e+04 -2.41185607e+03 10 -1.11467686e+03 5.48579564e+02 -5.39363186e+03 | -1.11467686e+03 5.48579564e+02 -5.39363186e+03 11 4.29198872e+03 3.00117068e+03 1.25084656e+03 | 4.29198872e+03 3.00117068e+03 1.25084656e+03 12 7.67373031e+02 -8.91711863e+02 5.99601567e+02 | 7.67373031e+02 -8.91711863e+02 5.99601567e+02 13 1.29852437e+01 -5.49112625e+00 -8.47335776e+00 | 1.29852437e+01 -5.49112625e+00 -8.47335776e+00 14 -1.00747839e+04 9.36962252e+03 5.91434346e+03 | -1.00747839e+04 9.36962252e+03 5.91434346e+03 15 -1.92625232e+03 -2.39416967e+03 4.72650123e+03 | -1.92625232e+03 -2.39416967e+03 4.72650123e+03 16 -3.58241747e+01 -3.76968709e+01 -3.69389133e+01 | -3.58241747e+01 -3.76968709e+01 -3.69389133e+01 17 -1.04329573e+04 1.44235607e+04 -1.09688402e+04 | -1.04329573e+04 1.44235607e+04 -1.09688402e+04 18 8.40229982e+02 6.40974249e+02 -6.57018011e+02 | 8.40229982e+02 6.40974249e+02 -6.57018011e+02 19 2.64115557e+01 6.74403952e+01 -2.60933332e+01 | 2.64115557e+01 6.74403952e+01 -2.60933332e+01 20 2.28074190e+03 -1.08840819e+04 1.61904731e+04 | 2.28074190e+03 -1.08840819e+04 1.61904731e+04 21 -6.79532649e+03 -7.05945252e+03 1.08427690e+04 | -6.79532649e+03 -7.05945252e+03 1.08427690e+04 22 -3.48633637e+02 2.26959541e+02 1.08634096e+02 | -3.48633637e+02 2.26959541e+02 1.08634096e+02 23 -1.70209430e+03 1.08316937e+03 -1.84309141e+03 | -1.70209430e+03 1.08316937e+03 -1.84309141e+03 24 3.02754351e+02 -4.34739761e+00 -1.25861594e+02 | 3.02754351e+02 -4.34739761e+00 -1.25861594e+02 25 -4.69347692e+03 -1.60346629e+03 1.49048275e+03 | -4.69347692e+03 -1.60346629e+03 1.49048275e+03 26 4.89006146e+03 1.79916517e+03 -1.54032841e+03 | 4.89006146e+03 1.79916517e+03 -1.54032841e+03 27 -1.37042001e+00 -1.54820653e+00 7.55640828e-01 | -1.37042001e+00 -1.54820653e+00 7.55640828e-01 28 1.95924640e+03 2.52013238e+03 -4.81872922e+03 | 1.95924640e+03 2.52013238e+03 -4.81872922e+03 29 2.17080641e+02 -3.94783484e+02 -3.97191047e+02 | 2.17080641e+02 -3.94783484e+02 -3.97191047e+02 30 6.75226174e+03 7.03508245e+03 -1.08454335e+04 | 6.75226174e+03 7.03508245e+03 -1.08454335e+04 31 -7.74247850e-01 5.18805843e+00 -1.18872178e+00 | -7.74247850e-01 5.18805843e+00 -1.18872178e+00 32 -1.36053342e+02 -1.74023293e+02 -8.96312585e+01 | -1.36053342e+02 -1.74023293e+02 -8.96312585e+01 33 -1.50075914e+04 -1.23897449e+04 1.83063645e+04 | -1.50075914e+04 -1.23897449e+04 1.83063645e+04 34 1.49461328e+04 1.27144006e+04 -1.81476449e+04 | 1.49461328e+04 1.27144006e+04 -1.81476449e+04 35 -8.47318636e+00 3.12968291e+01 -8.66681612e+00 | -8.47318636e+00 3.12968291e+01 -8.66681612e+00 36 -1.67776469e+01 -1.52111792e+01 -1.08338225e+01 | -1.67776469e+01 -1.52111792e+01 -1.08338225e+01 37 1.48767977e+01 1.85477649e+01 8.72362411e+00 | 1.48767977e+01 1.85477649e+01 8.72362411e+00 38 -4.88949456e+03 -4.89160444e+03 -3.63460002e+03 | -4.88949456e+03 -4.89160444e+03 -3.63460002e+03 39 4.85549350e+03 4.86446069e+03 3.65981419e+03 | 4.85549350e+03 4.86446069e+03 3.65981419e+03 40 -5.58281472e+03 -6.77499456e+03 -6.09054027e+03 | -5.58281472e+03 -6.77499456e+03 -6.09054027e+03 41 -1.08641828e+04 -2.41242507e+04 2.02261316e+04 | -1.08641828e+04 -2.41242507e+04 2.02261316e+04 42 1.67394418e+04 3.06097245e+04 -1.40662366e+04 | 1.67394418e+04 3.06097245e+04 -1.40662366e+04 43 7.41881662e+00 -5.28333836e+00 -1.92170054e+00 | 7.41881662e+00 -5.28333836e+00 -1.92170054e+00 44 -3.46347563e+03 -6.27436374e+03 -2.61063319e+03 | -3.46347563e+03 -6.27436374e+03 -2.61063319e+03 45 3.46160502e+03 6.27693546e+03 2.60805327e+03 | 3.46160502e+03 6.27693546e+03 2.60805327e+03 46 -7.32856420e+01 -1.45057895e+01 -5.35929581e+00 | -7.32856420e+01 -1.45057895e+01 -5.35929581e+00 47 2.98011061e+01 6.50912391e+01 1.25601443e+02 | 2.98011061e+01 6.50912391e+01 1.25601443e+02 48 -2.75835805e+03 5.56044381e+02 3.25878016e+03 | -2.75835805e+03 5.56044381e+02 3.25878016e+03 49 5.34418973e+00 1.66976754e+01 2.38008264e+01 | 5.34418973e+00 1.66976754e+01 2.38008264e+01 50 1.54124457e+03 -1.12773756e+03 1.79249831e+03 | 1.54124457e+03 -1.12773756e+03 1.79249831e+03 51 1.83989086e+02 7.46041500e+01 1.03415541e+02 | 1.83989086e+02 7.46041500e+01 1.03415541e+02 52 -2.80456270e+03 -2.51303417e+03 -2.51612227e+03 | -2.80456270e+03 -2.51303417e+03 -2.51612227e+03 53 2.82499253e+03 2.55277483e+03 2.52162492e+03 | 2.82499253e+03 2.55277483e+03 2.52162492e+03 54 -4.48278091e+01 -2.89184833e+01 -2.61564543e+01 | -4.48278091e+01 -2.89184833e+01 -2.61564543e+01 55 4.70985225e+01 2.65993160e+01 2.41606538e+01 | 4.70985225e+01 2.65993160e+01 2.41606538e+01 56 -2.60765030e+03 -3.72151458e+03 -2.29684095e+03 | -2.60765030e+03 -3.72151458e+03 -2.29684095e+03 57 2.92561848e+03 3.43436387e+03 1.76010072e+03 | 2.92561848e+03 3.43436387e+03 1.76010072e+03 58 -2.14665856e+02 3.79295994e+02 3.71864129e+02 | -2.14665856e+02 3.79295994e+02 3.71864129e+02 59 1.14462443e+01 1.74054576e+01 2.55758604e+01 | 1.14462443e+01 1.74054576e+01 2.55758604e+01 60 -2.17694427e+02 -2.02110645e+02 -9.34945276e+01 | -2.17694427e+02 -2.02110645e+02 -9.34945276e+01 61 2.20789160e+02 2.16826127e+02 9.18302808e+01 | 2.20789160e+02 2.16826127e+02 9.18302808e+01 62 -3.18170320e+02 3.05183218e+02 6.17371927e+02 | -3.18170320e+02 3.05183218e+02 6.17371927e+02 63 2.12553735e+00 3.13276237e+00 3.23358430e+00 | 2.12553735e+00 3.13276237e+00 3.23358430e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [8, 49, 28, 23, 42, 41, 38, 17, 0, 43, 37, 26, 31, 21, 60, 44, 29, 7, 32, 35, 33, 13, 62, 3, 51, 34, 11, 48, 2, 16, 52, 12, 18, 20, 25, 19, 57, 10, 6, 56, 61, 5, 4, 9, 15, 53, 59, 55, 27, 1, 58, 24, 30, 45, 63, 47, 39, 36, 50, 46, 14, 40, 22, 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)) = 267279.357114 V(r_1,...,r_N) = 267279.357114 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 7.21063118e+00 6.30878940e+00 7.28008499e+00 | 7.21063118e+00 6.30878940e+00 7.28008499e+00 1 6.16094675e+02 -1.14239663e+03 2.39874721e+03 | 6.16094675e+02 -1.14239663e+03 2.39874721e+03 2 1.12819440e+03 5.58158368e+02 -2.82158666e+03 | 1.12819440e+03 5.58158368e+02 -2.82158666e+03 3 -3.31545854e+05 2.12374336e+05 -3.90917180e+05 | -3.31545854e+05 2.12374336e+05 -3.90917180e+05 4 1.32325798e+01 -2.56269024e+01 1.14133249e+01 | 1.32325798e+01 -2.56269024e+01 1.14133249e+01 5 2.01318041e+03 -4.05732971e+03 1.34382530e+03 | 2.01318041e+03 -4.05732971e+03 1.34382530e+03 6 -2.02057777e+03 4.31039175e+02 1.10603479e+02 | -2.02057777e+03 4.31039175e+02 1.10603479e+02 7 2.96479378e+02 -2.26760022e+01 -1.72776618e+01 | 2.96479378e+02 -2.26760022e+01 -1.72776618e+01 8 -3.83809459e+00 7.39075409e+00 5.87050463e+00 | -3.83809459e+00 7.39075409e+00 5.87050463e+00 9 -7.47977136e+05 -6.01089189e+05 6.59006121e+05 | -7.47977136e+05 -6.01089189e+05 6.59006121e+05 10 7.47131302e+05 6.01177093e+05 -6.59857680e+05 | 7.47131302e+05 6.01177093e+05 -6.59857680e+05 11 2.33783339e+02 3.45339437e+02 4.24035862e+01 | 2.33783339e+02 3.45339437e+02 4.24035862e+01 12 -1.57418902e+05 -1.87129285e+05 -1.83662549e+05 | -1.57418902e+05 -1.87129285e+05 -1.83662549e+05 13 1.58576847e+05 1.84942696e+05 1.82911751e+05 | 1.58576847e+05 1.84942696e+05 1.82911751e+05 14 3.33090663e+05 -2.09994106e+05 3.87399056e+05 | 3.33090663e+05 -2.09994106e+05 3.87399056e+05 15 -2.67704590e+04 -2.66650147e+04 1.26089066e+04 | -2.67704590e+04 -2.66650147e+04 1.26089066e+04 16 -4.24903874e+00 2.15491024e-01 -1.35042015e+01 | -4.24903874e+00 2.15491024e-01 -1.35042015e+01 17 -1.21994293e+04 5.05620138e+03 6.07899446e+02 | -1.21994293e+04 5.05620138e+03 6.07899446e+02 18 -7.31351096e+03 -3.52717038e+03 -4.79110878e+03 | -7.31351096e+03 -3.52717038e+03 -4.79110878e+03 19 7.30364430e+03 3.51424791e+03 4.80482211e+03 | 7.30364430e+03 3.51424791e+03 4.80482211e+03 20 1.22026057e+04 -5.10751794e+03 -6.57751835e+02 | 1.22026057e+04 -5.10751794e+03 -6.57751835e+02 21 3.31647624e+03 2.76780092e+02 -4.56323814e+03 | 3.31647624e+03 2.76780092e+02 -4.56323814e+03 22 -6.94172276e+04 -7.26154161e+04 -3.72644421e+04 | -6.94172276e+04 -7.26154161e+04 -3.72644421e+04 23 6.94086092e+04 7.26670536e+04 3.72941594e+04 | 6.94086092e+04 7.26670536e+04 3.72941594e+04 24 7.94485249e-01 1.42026195e-01 8.99400351e+00 | 7.94485249e-01 1.42026195e-01 8.99400351e+00 25 8.62622051e+03 -8.14107357e+03 -6.55279169e+02 | 8.62622051e+03 -8.14107357e+03 -6.55279169e+02 26 8.97407128e+01 3.31630545e+02 -8.01482774e+02 | 8.97407128e+01 3.31630545e+02 -8.01482774e+02 27 1.02311857e+02 1.14556310e+02 1.01267607e+02 | 1.02311857e+02 1.14556310e+02 1.01267607e+02 28 2.58807013e+04 2.71026553e+04 -1.33008296e+04 | 2.58807013e+04 2.71026553e+04 -1.33008296e+04 29 7.04375526e+04 -4.74986099e+04 -6.98936411e+04 | 7.04375526e+04 -4.74986099e+04 -6.98936411e+04 30 -9.05332262e+03 7.35592709e+03 1.06721878e+03 | -9.05332262e+03 7.35592709e+03 1.06721878e+03 31 1.97104730e+02 3.58403471e+02 2.69500170e+02 | 1.97104730e+02 3.58403471e+02 2.69500170e+02 32 5.92902807e+00 9.39038621e+00 2.71237321e+00 | 5.92902807e+00 9.39038621e+00 2.71237321e+00 33 -1.01614353e+04 1.43173487e+04 -1.59105630e+04 | -1.01614353e+04 1.43173487e+04 -1.59105630e+04 34 -4.23805551e+03 2.48736754e+03 1.49670505e+03 | -4.23805551e+03 2.48736754e+03 1.49670505e+03 35 -1.01391540e+04 -1.70639448e+04 1.16440468e+04 | -1.01391540e+04 -1.70639448e+04 1.16440468e+04 36 1.07490964e+04 -1.48411231e+04 1.52911492e+04 | 1.07490964e+04 -1.48411231e+04 1.52911492e+04 37 -9.00951390e+03 -1.01827916e+04 1.73875167e+04 | -9.00951390e+03 -1.01827916e+04 1.73875167e+04 38 -7.88371819e+02 3.03543526e+02 4.98085176e+02 | -7.88371819e+02 3.03543526e+02 4.98085176e+02 39 2.17536146e+00 -7.45964944e+00 2.81877359e+01 | 2.17536146e+00 -7.45964944e+00 2.81877359e+01 40 6.23151615e+02 -1.32026749e+03 3.78917333e+02 | 6.23151615e+02 -1.32026749e+03 3.78917333e+02 41 4.41248448e+04 -1.76693365e+04 -3.92774801e+04 | 4.41248448e+04 -1.76693365e+04 -3.92774801e+04 42 -1.27549219e+02 4.83172046e+02 1.48082065e+03 | -1.27549219e+02 4.83172046e+02 1.48082065e+03 43 4.58670180e+02 7.61973066e+02 8.16715269e+02 | 4.58670180e+02 7.61973066e+02 8.16715269e+02 44 -3.38456190e+03 -3.21738227e+03 -2.49224865e+03 | -3.38456190e+03 -3.21738227e+03 -2.49224865e+03 45 3.37424777e+03 3.22725182e+03 2.48407095e+03 | 3.37424777e+03 3.22725182e+03 2.48407095e+03 46 -3.47620616e+04 2.84544267e+04 2.23178919e+04 | -3.47620616e+04 2.84544267e+04 2.23178919e+04 47 -1.58323208e+03 -3.06924134e+03 3.36096083e+03 | -1.58323208e+03 -3.06924134e+03 3.36096083e+03 48 -1.75311973e+02 2.23261712e+02 2.25058446e+02 | -1.75311973e+02 2.23261712e+02 2.25058446e+02 49 -3.96207595e+02 4.18219610e+03 -1.44548992e+03 | -3.96207595e+02 4.18219610e+03 -1.44548992e+03 50 -3.59267991e+03 2.36242447e+01 1.27077033e+03 | -3.59267991e+03 2.36242447e+01 1.27077033e+03 51 1.67752164e+02 2.27501949e+02 8.11941423e+01 | 1.67752164e+02 2.27501949e+02 8.11941423e+01 52 1.13176038e+03 -4.38375218e+03 1.58709759e+03 | 1.13176038e+03 -4.38375218e+03 1.58709759e+03 53 -4.31116176e+02 -8.86333400e+02 1.05152082e+03 | -4.31116176e+02 -8.86333400e+02 1.05152082e+03 54 -2.28253564e+03 2.59216665e+02 1.22653344e+03 | -2.28253564e+03 2.59216665e+02 1.22653344e+03 55 2.64410884e+02 2.68394733e+02 2.41220566e+02 | 2.64410884e+02 2.68394733e+02 2.41220566e+02 56 6.90121916e+03 1.22127136e+04 -2.11548880e+04 | 6.90121916e+03 1.22127136e+04 -2.11548880e+04 57 5.54699071e+03 1.40561374e+03 6.57522815e+03 | 5.54699071e+03 1.40561374e+03 6.57522815e+03 58 -7.04152998e+04 4.75200164e+04 6.99022252e+04 | -7.04152998e+04 4.75200164e+04 6.99022252e+04 59 2.06787248e+02 3.70090852e+00 -4.69142578e+02 | 2.06787248e+02 3.70090852e+00 -4.69142578e+02 60 2.58887677e+03 2.35987120e+03 -2.81279687e+03 | 2.58887677e+03 2.35987120e+03 -2.81279687e+03 61 1.56717705e+00 -2.83362576e-01 2.88929887e+00 | 1.56717705e+00 -2.83362576e-01 2.88929887e+00 62 -1.39219617e+03 4.28831149e+03 2.94014126e+03 | -1.39219617e+03 4.28831149e+03 2.94014126e+03 63 -2.16439073e+02 1.82554968e+01 4.88661167e+02 | -2.16439073e+02 1.82554968e+01 4.88661167e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [36, 48, 39, 59, 60, 57, 15, 30, 43, 29, 24, 42, 22, 53, 26, 6, 52, 58, 50, 56, 55, 47, 12, 44, 10, 35, 14, 38, 61, 9, 7, 49, 62, 45, 51, 25, 0, 63, 27, 2, 54, 46, 11, 8, 23, 33, 41, 21, 1, 31, 18, 34, 16, 13, 40, 20, 19, 5, 17, 3, 4, 28, 32, 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)) = 2191687.80378 V(r_1,...,r_N) = 2191687.80378 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 -2.45623337e+04 -2.17173895e+04 -7.13672427e+03 | -2.45623337e+04 -2.17173895e+04 -7.13672427e+03 1 1.91418445e+04 1.03532493e+04 1.09394121e+04 | 1.91418445e+04 1.03532493e+04 1.09394121e+04 2 4.80828012e+03 1.08225922e+04 -4.32771012e+03 | 4.80828012e+03 1.08225922e+04 -4.32771012e+03 3 -8.17651863e+03 -4.15879047e+03 3.24795606e+03 | -8.17651863e+03 -4.15879047e+03 3.24795606e+03 4 -4.58250337e+03 -4.69000951e+03 -4.00212959e+03 | -4.58250337e+03 -4.69000951e+03 -4.00212959e+03 5 -2.71774882e+05 5.39026543e+05 -5.70014353e+05 | -2.71774882e+05 5.39026543e+05 -5.70014353e+05 6 -7.55781671e+04 -3.48307568e+04 -8.10519103e+04 | -7.55781671e+04 -3.48307568e+04 -8.10519103e+04 7 1.42078675e+04 -6.43422169e+04 1.25435366e+05 | 1.42078675e+04 -6.43422169e+04 1.25435366e+05 8 -2.69828098e+05 -2.99505741e+05 -4.55695598e+05 | -2.69828098e+05 -2.99505741e+05 -4.55695598e+05 9 3.03264467e+06 -3.41716902e+06 -2.42063447e+06 | 3.03264467e+06 -3.41716902e+06 -2.42063447e+06 10 6.36816806e+04 5.03360412e+04 -7.48151593e+04 | 6.36816806e+04 5.03360412e+04 -7.48151593e+04 11 9.97147495e+03 -3.35334429e+03 -7.10706478e+03 | 9.97147495e+03 -3.35334429e+03 -7.10706478e+03 12 -8.97227465e+03 -2.63017518e+04 -2.61160991e+04 | -8.97227465e+03 -2.63017518e+04 -2.61160991e+04 13 3.36122731e+04 1.08063561e+04 2.48158268e+03 | 3.36122731e+04 1.08063561e+04 2.48158268e+03 14 -2.82316134e+06 3.66869529e+06 2.94389792e+06 | -2.82316134e+06 3.66869529e+06 2.94389792e+06 15 6.26735000e+05 -4.79404717e+05 -3.25976747e+05 | 6.26735000e+05 -4.79404717e+05 -3.25976747e+05 16 -2.52791132e+04 -4.81980757e+04 -3.78708869e+04 | -2.52791132e+04 -4.81980757e+04 -3.78708869e+04 17 2.51302979e+04 4.75672796e+04 3.24781329e+04 | 2.51302979e+04 4.75672796e+04 3.24781329e+04 18 -6.86256187e+01 1.95721518e+01 -2.76581112e+02 | -6.86256187e+01 1.95721518e+01 -2.76581112e+02 19 -8.97157416e+02 1.34963106e+03 -1.17554047e+03 | -8.97157416e+02 1.34963106e+03 -1.17554047e+03 20 6.99948569e+04 7.25086765e+04 -7.94710325e+04 | 6.99948569e+04 7.25086765e+04 -7.94710325e+04 21 -5.20392542e+04 -5.17947362e+04 -5.91593791e+01 | -5.20392542e+04 -5.17947362e+04 -5.91593791e+01 22 -1.67627059e+03 1.79922377e+03 3.10863105e+03 | -1.67627059e+03 1.79922377e+03 3.10863105e+03 23 1.08633124e+02 5.28260865e+02 2.72379859e+02 | 1.08633124e+02 5.28260865e+02 2.72379859e+02 24 -6.81812646e+05 -1.67808432e+06 -1.46447186e+06 | -6.81812646e+05 -1.67808432e+06 -1.46447186e+06 25 6.91147880e+05 1.68197468e+06 1.45898571e+06 | 6.91147880e+05 1.68197468e+06 1.45898571e+06 26 -5.28079754e+05 -3.26777485e+05 -7.31859206e+05 | -5.28079754e+05 -3.26777485e+05 -7.31859206e+05 27 5.28180086e+05 3.26856038e+05 7.31794871e+05 | 5.28180086e+05 3.26856038e+05 7.31794871e+05 28 -2.57247489e+03 1.26884861e+04 -1.50059524e+04 | -2.57247489e+03 1.26884861e+04 -1.50059524e+04 29 1.29296277e+06 -9.19778534e+05 -1.59769861e+06 | 1.29296277e+06 -9.19778534e+05 -1.59769861e+06 30 4.16609346e+04 -4.46330332e+04 -7.03681292e+04 | 4.16609346e+04 -4.46330332e+04 -7.03681292e+04 31 4.34409950e+04 8.81533359e+04 3.97254567e+04 | 4.34409950e+04 8.81533359e+04 3.97254567e+04 32 -4.09680310e+02 -2.97273153e+03 -1.48988898e+03 | -4.09680310e+02 -2.97273153e+03 -1.48988898e+03 33 3.71776239e+05 -6.95738932e+05 -7.45830166e+05 | 3.71776239e+05 -6.95738932e+05 -7.45830166e+05 34 2.65935375e+04 1.35253888e+03 -1.63043028e+04 | 2.65935375e+04 1.35253888e+03 -1.63043028e+04 35 -6.16886135e+05 6.15876007e+05 -1.06520673e+06 | -6.16886135e+05 6.15876007e+05 -1.06520673e+06 36 -1.49815859e+04 -7.94473581e+03 -9.16985709e+03 | -1.49815859e+04 -7.94473581e+03 -9.16985709e+03 37 1.46328174e+04 6.41420861e+03 9.92847402e+03 | 1.46328174e+04 6.41420861e+03 9.92847402e+03 38 -4.20246604e+05 6.70673613e+05 7.10535760e+05 | -4.20246604e+05 6.70673613e+05 7.10535760e+05 39 1.26149503e+04 2.00585391e+04 5.00104169e+04 | 1.26149503e+04 2.00585391e+04 5.00104169e+04 40 2.72156026e+05 -5.37368594e+05 5.80691369e+05 | 2.72156026e+05 -5.37368594e+05 5.80691369e+05 41 -8.40469578e+04 -1.20780772e+05 1.29983803e+05 | -8.40469578e+04 -1.20780772e+05 1.29983803e+05 42 5.80240049e+04 1.34754621e+05 -1.32393215e+05 | 5.80240049e+04 1.34754621e+05 -1.32393215e+05 43 2.76185965e+03 1.40563408e+03 1.80697173e+03 | 2.76185965e+03 1.40563408e+03 1.80697173e+03 44 -2.84337010e+04 -1.17725162e+04 -2.05123132e+02 | -2.84337010e+04 -1.17725162e+04 -2.05123132e+02 45 3.25959663e+04 5.37215451e+03 2.63712964e+04 | 3.25959663e+04 5.37215451e+03 2.63712964e+04 46 6.13139862e+05 -6.19747404e+05 1.06378728e+06 | 6.13139862e+05 -6.19747404e+05 1.06378728e+06 47 -4.02303030e+05 -2.50800132e+05 1.80353770e+05 | -4.02303030e+05 -2.50800132e+05 1.80353770e+05 48 -1.08288903e+05 -5.14380225e+05 -1.11236254e+05 | -1.08288903e+05 -5.14380225e+05 -1.11236254e+05 49 8.91373731e+04 5.34614710e+05 1.52175262e+05 | 8.91373731e+04 5.34614710e+05 1.52175262e+05 50 -2.21615322e+04 1.40432178e+04 2.91125462e+04 | -2.21615322e+04 1.40432178e+04 2.91125462e+04 51 4.16866955e+04 1.04257546e+03 -3.96809784e+04 | 4.16866955e+04 1.04257546e+03 -3.96809784e+04 52 -1.24733893e+03 -1.55645282e+03 -2.43054539e+03 | -1.24733893e+03 -1.55645282e+03 -2.43054539e+03 53 -1.02393330e+05 -7.44856882e+04 1.83474787e+05 | -1.02393330e+05 -7.44856882e+04 1.83474787e+05 54 -7.48944638e+02 -2.05302802e+02 1.68548632e+02 | -7.48944638e+02 -2.05302802e+02 1.68548632e+02 55 -4.14203717e+04 -2.86093998e+00 3.97416606e+04 | -4.14203717e+04 -2.86093998e+00 3.97416606e+04 56 -6.39124106e+05 4.74081833e+05 3.41813639e+05 | -6.39124106e+05 4.74081833e+05 3.41813639e+05 57 -4.53208709e+03 7.63651750e+03 -4.13764278e+03 | -4.53208709e+03 7.63651750e+03 -4.13764278e+03 58 -1.29173158e+06 9.18998873e+05 1.59825785e+06 | -1.29173158e+06 9.18998873e+05 1.59825785e+06 59 1.76760763e+02 7.76393703e+01 -9.83851305e+01 | 1.76760763e+02 7.76393703e+01 -9.83851305e+01 60 4.16872647e+05 2.52011907e+05 -1.67192832e+05 | 4.16872647e+05 2.52011907e+05 -1.67192832e+05 61 3.81924570e+03 2.87210215e+03 5.44118745e+02 | 3.81924570e+03 2.87210215e+03 5.44118745e+02 62 1.04268379e+05 7.73387087e+04 -1.80936452e+05 | 1.04268379e+05 7.73387087e+04 -1.80936452e+05 63 3.31393883e+02 3.85614922e+02 3.22333689e+02 | 3.31393883e+02 3.85614922e+02 3.22333689e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [53, 14, 37, 42, 51, 13, 18, 12, 56, 26, 50, 41, 7, 5, 1, 58, 61, 45, 6, 54, 22, 28, 20, 31, 43, 39, 9, 48, 21, 57, 34, 23, 36, 47, 30, 46, 32, 2, 63, 25, 52, 11, 3, 24, 59, 17, 35, 33, 27, 60, 10, 4, 40, 0, 19, 62, 8, 29, 15, 44, 49, 16, 55, 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)) = 209.357716984 V(r_1,...,r_N) = 209.357716984 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 -6.48373137e-01 -1.57842465e-01 -4.06575668e-01 | -6.48373137e-01 -1.57842465e-01 -4.06575668e-01 1 6.49236100e-01 2.63214373e-01 3.17736832e-01 | 6.49236100e-01 2.63214373e-01 3.17736832e-01 2 -2.31307472e-01 -3.39477325e-02 -9.78465789e-02 | -2.31307472e-01 -3.39477325e-02 -9.78465789e-02 3 1.86063940e-01 6.71353862e-02 -1.70228698e-01 | 1.86063940e-01 6.71353862e-02 -1.70228698e-01 4 5.90422612e-03 -8.98100670e-03 1.49785846e-01 | 5.90422612e-03 -8.98100670e-03 1.49785846e-01 5 1.78310588e+02 -1.15725196e+02 -1.58067883e+02 | 1.78310588e+02 -1.15725196e+02 -1.58067883e+02 6 -5.16732432e-01 -2.55306645e-01 -1.17786669e-01 | -5.16732432e-01 -2.55306645e-01 -1.17786669e-01 7 5.40827448e-01 1.97597019e-01 2.21902533e-01 | 5.40827448e-01 1.97597019e-01 2.21902533e-01 8 -7.45554719e+01 -5.14942319e+01 -4.14025555e+01 | -7.45554719e+01 -5.14942319e+01 -4.14025555e+01 9 6.96584715e+01 5.54946367e+01 3.95114046e+01 | 6.96584715e+01 5.54946367e+01 3.95114046e+01 10 -5.29399250e-01 -3.64898146e-01 -4.61604704e-01 | -5.29399250e-01 -3.64898146e-01 -4.61604704e-01 11 4.92673590e-01 3.68364705e-01 5.02363390e-01 | 4.92673590e-01 3.68364705e-01 5.02363390e-01 12 4.80848553e+00 -4.13360131e+00 1.77606096e+00 | 4.80848553e+00 -4.13360131e+00 1.77606096e+00 13 7.76568724e-02 1.77489387e-01 1.23740130e-01 | 7.76568724e-02 1.77489387e-01 1.23740130e-01 14 -1.08750271e-01 -2.44091781e-01 1.41753865e-01 | -1.08750271e-01 -2.44091781e-01 1.41753865e-01 15 1.88984229e-01 8.06593353e-02 -3.23537488e-02 | 1.88984229e-01 8.06593353e-02 -3.23537488e-02 16 -1.02424764e+02 -8.52715241e+01 -6.93244929e+01 | -1.02424764e+02 -8.52715241e+01 -6.93244929e+01 17 1.02245779e+02 8.53491957e+01 6.90990207e+01 | 1.02245779e+02 8.53491957e+01 6.90990207e+01 18 -4.71149280e-02 -3.91040982e-02 -1.72583047e-02 | -4.71149280e-02 -3.91040982e-02 -1.72583047e-02 19 -3.07142819e+02 3.05769878e+02 -2.56539845e+02 | -3.07142819e+02 3.05769878e+02 -2.56539845e+02 20 1.07442693e-02 -2.41319086e-01 4.08349738e-03 | 1.07442693e-02 -2.41319086e-01 4.08349738e-03 21 3.15010215e-01 1.55217543e-01 8.05095571e-02 | 3.15010215e-01 1.55217543e-01 8.05095571e-02 22 4.71439841e-02 -2.42121328e-02 1.43455161e-02 | 4.71439841e-02 -2.42121328e-02 1.43455161e-02 23 -1.06954771e+01 1.89904491e+01 -2.52106377e+01 | -1.06954771e+01 1.89904491e+01 -2.52106377e+01 24 -2.31980418e+01 -2.15542314e+01 -3.15910615e+01 | -2.31980418e+01 -2.15542314e+01 -3.15910615e+01 25 2.32264346e+01 2.16292521e+01 3.16836912e+01 | 2.32264346e+01 2.16292521e+01 3.16836912e+01 26 3.38812755e-02 6.41874180e-02 -6.58460757e-02 | 3.38812755e-02 6.41874180e-02 -6.58460757e-02 27 -1.72555504e-02 -1.00462962e-02 7.28320037e-04 | -1.72555504e-02 -1.00462962e-02 7.28320037e-04 28 -3.72181106e-01 -4.54482473e-01 -4.76325439e-01 | -3.72181106e-01 -4.54482473e-01 -4.76325439e-01 29 3.28236638e-01 4.72128464e-01 4.80708299e-01 | 3.28236638e-01 4.72128464e-01 4.80708299e-01 30 3.07197009e+02 -3.05824421e+02 2.56603067e+02 | 3.07197009e+02 -3.05824421e+02 2.56603067e+02 31 -2.46214097e-03 -3.66593329e-02 1.13914230e-02 | -2.46214097e-03 -3.66593329e-02 1.13914230e-02 32 -6.96015738e-01 -1.06291039e+00 -4.02519970e-01 | -6.96015738e-01 -1.06291039e+00 -4.02519970e-01 33 -1.61155790e-01 1.00770880e-01 4.66377964e-01 | -1.61155790e-01 1.00770880e-01 4.66377964e-01 34 -1.77466652e+02 1.16614701e+02 1.57335432e+02 | -1.77466652e+02 1.16614701e+02 1.57335432e+02 35 7.73335774e+01 -2.33177047e+01 -6.56840245e+01 | 7.73335774e+01 -2.33177047e+01 -6.56840245e+01 36 1.31236010e-01 -1.37621885e-01 3.70884813e-01 | 1.31236010e-01 -1.37621885e-01 3.70884813e-01 37 -1.35887739e+00 -9.24233102e-01 7.98554907e-01 | -1.35887739e+00 -9.24233102e-01 7.98554907e-01 38 -2.24054687e-01 1.62639304e-01 2.89167230e-01 | -2.24054687e-01 1.62639304e-01 2.89167230e-01 39 2.42972526e-02 9.71509717e-03 -1.90022152e-02 | 2.42972526e-02 9.71509717e-03 -1.90022152e-02 40 2.47178257e-03 3.53276212e-02 -7.61795534e-04 | 2.47178257e-03 3.53276212e-02 -7.61795534e-04 41 2.30843850e-01 -3.84887958e-01 -5.61558086e-01 | 2.30843850e-01 -3.84887958e-01 -5.61558086e-01 42 9.17361783e-02 8.74680268e-02 -1.92334920e-01 | 9.17361783e-02 8.74680268e-02 -1.92334920e-01 43 -3.43233082e-02 7.88853334e-03 1.97294066e-03 | -3.43233082e-02 7.88853334e-03 1.97294066e-03 44 -3.71055514e-02 -2.31243422e-02 -3.95175061e-02 | -3.71055514e-02 -2.31243422e-02 -3.95175061e-02 45 1.18669014e-02 5.14218107e-02 2.18322353e-02 | 1.18669014e-02 5.14218107e-02 2.18322353e-02 46 1.05553376e+00 1.28584921e+00 -5.10422176e-02 | 1.05553376e+00 1.28584921e+00 -5.10422176e-02 47 -1.59017120e-01 -3.42996098e-01 2.21524709e-02 | -1.59017120e-01 -3.42996098e-01 2.21524709e-02 48 -5.49633006e+02 -3.22948023e+02 -5.26274623e+02 | -5.49633006e+02 -3.22948023e+02 -5.26274623e+02 49 5.45154065e+02 3.19027464e+02 5.28051188e+02 | 5.45154065e+02 3.19027464e+02 5.28051188e+02 50 1.50598636e+01 -1.50084031e+01 2.35421406e+01 | 1.50598636e+01 -1.50084031e+01 2.35421406e+01 51 -4.79818865e-03 -2.58357554e-02 9.00970057e-03 | -4.79818865e-03 -2.58357554e-02 9.00970057e-03 52 -7.76392297e+01 2.31598238e+01 6.59272498e+01 | -7.76392297e+01 2.31598238e+01 6.59272498e+01 53 6.56992975e-03 1.31407075e-02 -4.28722000e-02 | 6.56992975e-03 1.31407075e-02 -4.28722000e-02 54 2.95510173e-02 -1.27243359e-02 -2.23569506e-02 | 2.95510173e-02 -1.27243359e-02 -2.23569506e-02 55 1.48591341e-02 -2.20131543e-02 -2.21226637e-02 | 1.48591341e-02 -2.20131543e-02 -2.21226637e-02 56 3.15205835e-01 1.79215817e-01 -1.31062127e-01 | 3.15205835e-01 1.79215817e-01 -1.31062127e-01 57 -2.72432903e+00 -7.94407911e+00 -1.33836993e+00 | -2.72432903e+00 -7.94407911e+00 -1.33836993e+00 58 -1.32421390e+01 -1.44829827e+01 -8.28821306e+00 | -1.32421390e+01 -1.44829827e+01 -8.28821306e+00 59 2.64654101e+01 2.28391712e+01 -1.25813569e+00 | 2.64654101e+01 2.28391712e+01 -1.25813569e+00 60 1.39086901e-01 2.46914542e-01 -1.05554720e-01 | 1.39086901e-01 2.46914542e-01 -1.05554720e-01 61 2.95609262e-03 1.17406858e-01 1.18040830e-02 | 2.95609262e-03 1.17406858e-01 1.18040830e-02 62 -1.08126577e+01 -1.20220676e+00 1.01731099e+01 | -1.08126577e+01 -1.20220676e+00 1.01731099e+01 63 2.91250292e-01 6.95519350e-01 6.73203172e-01 | 2.91250292e-01 6.95519350e-01 6.73203172e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [27, 58, 44, 49, 22, 6, 5, 8, 7, 54, 24, 46, 56, 32, 18, 51, 50, 55, 14, 39, 47, 45, 4, 57, 10, 34, 41, 0, 52, 38, 42, 33, 13, 31, 25, 59, 60, 43, 29, 19, 53, 26, 30, 37, 2, 21, 11, 20, 61, 3, 16, 15, 28, 40, 9, 17, 12, 23, 1, 35, 36, 48, 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)) = 6801975.76542 V(r_1,...,r_N) = 6801975.76542 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 -1.45458565e+05 -2.14437649e+05 -2.60978281e+04 | -1.45458565e+05 -2.14437649e+05 -2.60978281e+04 1 -1.79748168e+06 -1.18616789e+06 5.96307731e+05 | -1.79748168e+06 -1.18616789e+06 5.96307731e+05 2 1.93090127e+06 1.39033637e+06 -5.86716126e+05 | 1.93090127e+06 1.39033637e+06 -5.86716126e+05 3 2.20110101e+05 -2.11433086e+05 -5.33368423e+05 | 2.20110101e+05 -2.11433086e+05 -5.33368423e+05 4 2.77300124e+03 -2.83222022e+03 3.78247790e+03 | 2.77300124e+03 -2.83222022e+03 3.78247790e+03 5 -3.12337599e+05 1.87193055e+05 -5.46842684e+05 | -3.12337599e+05 1.87193055e+05 -5.46842684e+05 6 -8.85184192e+03 -5.10527191e+03 -7.01794991e+03 | -8.85184192e+03 -5.10527191e+03 -7.01794991e+03 7 -4.20377395e+05 2.19600586e+05 2.27636301e+04 | -4.20377395e+05 2.19600586e+05 2.27636301e+04 8 -3.68673680e+06 -8.97118310e+05 -1.17352973e+06 | -3.68673680e+06 -8.97118310e+05 -1.17352973e+06 9 3.68104408e+06 8.96593698e+05 1.16536215e+06 | 3.68104408e+06 8.96593698e+05 1.16536215e+06 10 -7.83703486e+04 -1.62937094e+05 -4.86450162e+04 | -7.83703486e+04 -1.62937094e+05 -4.86450162e+04 11 8.07089276e+04 1.63889788e+05 4.75306435e+04 | 8.07089276e+04 1.63889788e+05 4.75306435e+04 12 3.64916262e+03 -4.15209876e+03 5.13488311e+03 | 3.64916262e+03 -4.15209876e+03 5.13488311e+03 13 5.24782740e+03 -3.81113215e+02 -1.19820219e+03 | 5.24782740e+03 -3.81113215e+02 -1.19820219e+03 14 -4.68307653e+05 -2.23315683e+05 -5.40732110e+05 | -4.68307653e+05 -2.23315683e+05 -5.40732110e+05 15 5.90382563e+05 1.41743640e+05 6.05627132e+05 | 5.90382563e+05 1.41743640e+05 6.05627132e+05 16 -6.67769485e+03 -1.93359582e+03 8.54961381e+02 | -6.67769485e+03 -1.93359582e+03 8.54961381e+02 17 -8.60294867e+05 -2.62139206e+06 2.01873969e+04 | -8.60294867e+05 -2.62139206e+06 2.01873969e+04 18 8.15684659e+05 2.57595604e+06 -4.70637469e+04 | 8.15684659e+05 2.57595604e+06 -4.70637469e+04 19 -3.73200549e+05 5.91108848e+05 -9.06611250e+05 | -3.73200549e+05 5.91108848e+05 -9.06611250e+05 20 -3.40484802e+05 2.82204675e+05 2.02631577e+05 | -3.40484802e+05 2.82204675e+05 2.02631577e+05 21 6.13448591e+04 1.27843490e+05 2.07770905e+04 | 6.13448591e+04 1.27843490e+05 2.07770905e+04 22 -9.23847232e+05 -1.33927154e+05 -1.87470125e+06 | -9.23847232e+05 -1.33927154e+05 -1.87470125e+06 23 -2.50931683e+06 3.36965404e+06 -6.65688819e+04 | -2.50931683e+06 3.36965404e+06 -6.65688819e+04 24 3.79300389e+03 -1.03116903e+04 -1.11039830e+04 | 3.79300389e+03 -1.03116903e+04 -1.11039830e+04 25 -7.19994563e+05 -4.09005504e+05 7.55588448e+05 | -7.19994563e+05 -4.09005504e+05 7.55588448e+05 26 7.24385325e+05 4.20730644e+05 -7.52639254e+05 | 7.24385325e+05 4.20730644e+05 -7.52639254e+05 27 5.41876797e+01 5.94138365e+01 3.43645868e+01 | 5.41876797e+01 5.94138365e+01 3.43645868e+01 28 -2.64837990e+04 -2.67615268e+04 -3.30998541e+04 | -2.64837990e+04 -2.67615268e+04 -3.30998541e+04 29 3.37837273e+04 2.87163187e+04 2.98521125e+04 | 3.37837273e+04 2.87163187e+04 2.98521125e+04 30 4.03726925e+05 -5.48453303e+05 9.09805191e+05 | 4.03726925e+05 -5.48453303e+05 9.09805191e+05 31 1.90883068e+04 1.05562190e+04 1.98329865e+04 | 1.90883068e+04 1.05562190e+04 1.98329865e+04 32 -1.14224221e+04 -7.17429176e+03 -1.42147003e+04 | -1.14224221e+04 -7.17429176e+03 -1.42147003e+04 33 -6.31080044e+04 9.41944160e+04 -1.04601562e+05 | -6.31080044e+04 9.41944160e+04 -1.04601562e+05 34 3.24840629e+05 -3.11589572e+05 1.66807991e+05 | 3.24840629e+05 -3.11589572e+05 1.66807991e+05 35 1.43971932e+04 -1.23007533e+04 -2.41161030e+04 | 1.43971932e+04 -1.23007533e+04 -2.41161030e+04 36 -2.60197899e+03 -1.10931181e+05 4.75172774e+04 | -2.60197899e+03 -1.10931181e+05 4.75172774e+04 37 7.66876430e+04 2.09163162e+04 7.17833196e+04 | 7.66876430e+04 2.09163162e+04 7.17833196e+04 38 -3.38878873e+04 -2.16409870e+04 -1.86202061e+04 | -3.38878873e+04 -2.16409870e+04 -1.86202061e+04 39 -1.78693755e+05 -1.28686312e+05 1.80183646e+05 | -1.78693755e+05 -1.28686312e+05 1.80183646e+05 40 -5.23313892e+05 -8.40519062e+05 -1.04478827e+05 | -5.23313892e+05 -8.40519062e+05 -1.04478827e+05 41 7.31642589e+05 5.20454253e+05 6.72835155e+05 | 7.31642589e+05 5.20454253e+05 6.72835155e+05 42 8.36955631e+04 1.07615853e+05 -4.19022627e+04 | 8.36955631e+04 1.07615853e+05 -4.19022627e+04 43 2.83724667e+06 -1.34746835e+06 -5.52425798e+05 | 2.83724667e+06 -1.34746835e+06 -5.52425798e+05 44 -6.16160075e+05 -4.28596356e+05 -3.19350841e+05 | -6.16160075e+05 -4.28596356e+05 -3.19350841e+05 45 6.24779921e+05 4.18846376e+05 3.31042333e+05 | 6.24779921e+05 4.18846376e+05 3.31042333e+05 46 -1.29986069e+05 -2.11836036e+05 -1.51656226e+05 | -1.29986069e+05 -2.11836036e+05 -1.51656226e+05 47 1.28755039e+05 1.84133551e+05 1.88818288e+05 | 1.28755039e+05 1.84133551e+05 1.88818288e+05 48 -1.94170715e+04 1.10354700e+04 2.75725625e+03 | -1.94170715e+04 1.10354700e+04 2.75725625e+03 49 7.65035473e+06 -6.93299277e+06 -6.61419612e+06 | 7.65035473e+06 -6.93299277e+06 -6.61419612e+06 50 3.42505308e+06 -3.22967415e+06 1.94153084e+06 | 3.42505308e+06 -3.22967415e+06 1.94153084e+06 51 -4.37873936e+04 5.90586660e+04 -5.18121660e+04 | -4.37873936e+04 5.90586660e+04 -5.18121660e+04 52 -1.10955852e+06 -1.20964980e+06 -2.12608809e+06 | -1.10955852e+06 -1.20964980e+06 -2.12608809e+06 53 1.35486391e+06 1.15314000e+06 2.16125494e+06 | 1.35486391e+06 1.15314000e+06 2.16125494e+06 54 -8.00941283e+06 6.71456595e+06 6.19859485e+06 | -8.00941283e+06 6.71456595e+06 6.19859485e+06 55 2.19680475e+05 3.47882763e+05 3.35744370e+05 | 2.19680475e+05 3.47882763e+05 3.35744370e+05 56 -7.70954707e+05 -9.92764343e+05 -1.65527281e+06 | -7.70954707e+05 -9.92764343e+05 -1.65527281e+06 57 -2.74642524e+06 -1.30159852e+06 5.58985552e+06 | -2.74642524e+06 -1.30159852e+06 5.58985552e+06 58 3.56966790e+06 2.30361247e+06 -3.90453434e+06 | 3.56966790e+06 2.30361247e+06 -3.90453434e+06 59 8.81653048e+01 1.13366955e+02 1.63276899e+01 | 8.81653048e+01 1.13366955e+02 1.63276899e+01 60 -2.78119718e+06 1.34673431e+06 5.61206602e+05 | -2.78119718e+06 1.34673431e+06 5.61206602e+05 61 2.76745899e+03 3.78098253e+03 5.40069673e+03 | 2.76745899e+03 3.78098253e+03 5.40069673e+03 62 9.22275865e+04 5.01969331e+04 -2.48009213e+04 | 9.22275865e+04 5.01969331e+04 -2.48009213e+04 63 4.72275230e+03 4.61922295e+03 2.58509397e+03 | 4.72275230e+03 4.61922295e+03 2.58509397e+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 = [62, 22, 49, 24, 47, 41, 18, 9, 43, 7, 58, 29, 39, 54, 36, 44, 52, 63, 6, 21, 34, 19, 1, 40, 3, 50, 38, 53, 42, 11, 35, 55, 46, 37, 20, 30, 14, 33, 26, 12, 23, 5, 28, 8, 15, 60, 32, 4, 57, 2, 25, 61, 16, 27, 13, 31, 59, 48, 10, 56, 45, 51, 0, 17] 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)) = 6771.17012462 V(r_1,...,r_N) = 6771.17012462 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 -7.28201259e-01 -2.67311065e+00 -1.56936046e+00 | -7.28201259e-01 -2.67311065e+00 -1.56936046e+00 1 -5.71807568e+01 -5.78759512e+01 1.18429589e+02 | -5.71807568e+01 -5.78759512e+01 1.18429589e+02 2 -5.89713028e+02 -1.98008519e+02 -4.12285043e+02 | -5.89713028e+02 -1.98008519e+02 -4.12285043e+02 3 -2.46485404e+02 4.84695706e+02 -1.01351747e+03 | -2.46485404e+02 4.84695706e+02 -1.01351747e+03 4 1.85385159e+00 -1.73597704e+00 4.70370126e+00 | 1.85385159e+00 -1.73597704e+00 4.70370126e+00 5 -1.68634096e+00 2.36619936e+00 2.85021849e+00 | -1.68634096e+00 2.36619936e+00 2.85021849e+00 6 -2.06551189e+01 -2.75362770e+01 -1.34053123e+01 | -2.06551189e+01 -2.75362770e+01 -1.34053123e+01 7 4.73821562e+01 -4.57601536e+01 -3.42156257e+01 | 4.73821562e+01 -4.57601536e+01 -3.42156257e+01 8 -2.01275264e-01 2.30586009e+00 1.96462338e+00 | -2.01275264e-01 2.30586009e+00 1.96462338e+00 9 -1.09045613e+02 2.45880625e+02 -1.07944028e+02 | -1.09045613e+02 2.45880625e+02 -1.07944028e+02 10 2.31928556e+00 1.66075543e+00 -2.10152155e+00 | 2.31928556e+00 1.66075543e+00 -2.10152155e+00 11 8.48395910e-01 -1.70068875e+00 -4.33733141e+00 | 8.48395910e-01 -1.70068875e+00 -4.33733141e+00 12 1.05403260e+02 -2.43606434e+02 1.13593297e+02 | 1.05403260e+02 -2.43606434e+02 1.13593297e+02 13 9.84694587e+00 -1.21395044e+01 -2.38741501e+01 | 9.84694587e+00 -1.21395044e+01 -2.38741501e+01 14 8.88410440e+02 -2.20438992e+02 1.29270079e+03 | 8.88410440e+02 -2.20438992e+02 1.29270079e+03 15 8.25890996e+02 -2.57323244e+02 -7.13223747e+02 | 8.25890996e+02 -2.57323244e+02 -7.13223747e+02 16 3.50794135e-01 -3.27151352e+00 -2.04859890e+00 | 3.50794135e-01 -3.27151352e+00 -2.04859890e+00 17 -3.00567693e+01 -3.12519409e+01 2.78600798e+01 | -3.00567693e+01 -3.12519409e+01 2.78600798e+01 18 4.95530318e+01 8.34611218e+00 -6.29905210e+01 | 4.95530318e+01 8.34611218e+00 -6.29905210e+01 19 8.14129102e-02 -2.02835444e+00 5.23275247e-01 | 8.14129102e-02 -2.02835444e+00 5.23275247e-01 20 2.75840778e+00 8.73542527e-01 -5.37167517e+00 | 2.75840778e+00 8.73542527e-01 -5.37167517e+00 21 -1.49933851e+02 3.72914923e+02 -2.36857089e+02 | -1.49933851e+02 3.72914923e+02 -2.36857089e+02 22 -1.69630918e+02 -1.41870983e+02 -1.24102268e+02 | -1.69630918e+02 -1.41870983e+02 -1.24102268e+02 23 1.26659059e+02 1.85204246e+02 1.48078158e+02 | 1.26659059e+02 1.85204246e+02 1.48078158e+02 24 -1.52233366e+03 -1.12552768e+03 -1.48662524e+03 | -1.52233366e+03 -1.12552768e+03 -1.48662524e+03 25 4.24819354e+03 -5.65835743e+03 -4.45458538e+03 | 4.24819354e+03 -5.65835743e+03 -4.45458538e+03 26 -1.20436064e+00 -1.22088209e+00 1.74447494e+00 | -1.20436064e+00 -1.22088209e+00 1.74447494e+00 27 -1.62149222e+00 -1.46656943e+00 2.15555911e+00 | -1.62149222e+00 -1.46656943e+00 2.15555911e+00 28 7.92128102e+02 -4.12711328e+02 5.25510774e+02 | 7.92128102e+02 -4.12711328e+02 5.25510774e+02 29 5.73515850e+01 -5.50606245e+01 -4.87258099e+01 | 5.73515850e+01 -5.50606245e+01 -4.87258099e+01 30 -3.51772363e+03 7.18506310e+03 5.39233606e+03 | -3.51772363e+03 7.18506310e+03 5.39233606e+03 31 -5.55304290e+02 4.87940031e+02 -6.36325201e+02 | -5.55304290e+02 4.87940031e+02 -6.36325201e+02 32 -1.14565124e+02 -2.67171008e+02 -1.49473520e+02 | -1.14565124e+02 -2.67171008e+02 -1.49473520e+02 33 5.70872252e+01 2.34753875e+02 2.17319058e+02 | 5.70872252e+01 2.34753875e+02 2.17319058e+02 34 5.03969009e+01 2.80990096e+01 -7.42310217e+01 | 5.03969009e+01 2.80990096e+01 -7.42310217e+01 35 -1.04634412e+04 -1.68998068e+04 1.13356396e+04 | -1.04634412e+04 -1.68998068e+04 1.13356396e+04 36 -3.45774861e+03 -2.35670649e+03 -4.14553978e+03 | -3.45774861e+03 -2.35670649e+03 -4.14553978e+03 37 3.43821559e+03 2.30975441e+03 4.16681676e+03 | 3.43821559e+03 2.30975441e+03 4.16681676e+03 38 -6.64223107e+00 9.48993304e+00 4.81280986e+00 | -6.64223107e+00 9.48993304e+00 4.81280986e+00 39 -6.70014669e+01 -1.20650724e+02 1.01748203e+02 | -6.70014669e+01 -1.20650724e+02 1.01748203e+02 40 8.46960215e+00 -1.64754069e+01 1.27855104e+01 | 8.46960215e+00 -1.64754069e+01 1.27855104e+01 41 -3.29806946e+02 3.14949608e+02 -6.94133815e+01 | -3.29806946e+02 3.14949608e+02 -6.94133815e+01 42 -1.62786006e+01 4.96140901e+00 1.61131069e+01 | -1.62786006e+01 4.96140901e+00 1.61131069e+01 43 7.72117451e+00 -2.11435313e+02 -1.01744000e+02 | 7.72117451e+00 -2.11435313e+02 -1.01744000e+02 44 3.19002462e+02 -3.40656815e+02 3.28664716e+01 | 3.19002462e+02 -3.40656815e+02 3.28664716e+01 45 8.88618394e+00 2.88203467e+01 3.38282920e+01 | 8.88618394e+00 2.88203467e+01 3.38282920e+01 46 -9.83672014e+02 -1.31494672e+03 -1.62182046e+03 | -9.83672014e+02 -1.31494672e+03 -1.62182046e+03 47 1.01629671e+03 1.35922141e+03 1.60552262e+03 | 1.01629671e+03 1.35922141e+03 1.60552262e+03 48 -3.20768095e+01 7.70775023e+01 4.98866841e+01 | -3.20768095e+01 7.70775023e+01 4.98866841e+01 49 2.84419971e+00 1.05786228e+00 -1.07607622e+00 | 2.84419971e+00 1.05786228e+00 -1.07607622e+00 50 -7.15768154e+02 -8.03966550e+02 -1.23189057e+03 | -7.15768154e+02 -8.03966550e+02 -1.23189057e+03 51 6.96372036e+02 8.35347635e+02 1.17795744e+03 | 6.96372036e+02 8.35347635e+02 1.17795744e+03 52 -1.65546147e+02 -4.30385881e+02 -4.81624114e+02 | -1.65546147e+02 -4.30385881e+02 -4.81624114e+02 53 1.11611774e+02 2.93452164e+02 5.00768380e+02 | 1.11611774e+02 2.93452164e+02 5.00768380e+02 54 -1.66220821e+03 -7.10115179e+02 1.10632690e+01 | -1.66220821e+03 -7.10115179e+02 1.10632690e+01 55 1.66475865e+03 7.07582799e+02 -1.33732500e+01 | 1.66475865e+03 7.07582799e+02 -1.33732500e+01 56 9.78073455e+03 1.67775219e+04 -1.03907197e+04 | 9.78073455e+03 1.67775219e+04 -1.03907197e+04 57 -2.53472921e+00 2.49651088e+00 -3.87836476e-01 | -2.53472921e+00 2.49651088e+00 -3.87836476e-01 58 3.87915471e+02 -4.50046983e+02 5.90632065e+02 | 3.87915471e+02 -4.50046983e+02 5.90632065e+02 59 1.20478371e+02 4.57624114e+01 1.16852651e+02 | 1.20478371e+02 4.57624114e+01 1.16852651e+02 60 -2.94275148e+02 -1.73361343e+02 -8.26463499e+02 | -2.94275148e+02 -1.73361343e+02 -8.26463499e+02 61 2.89186647e+02 3.89678072e+02 9.37645977e+02 | 2.89186647e+02 3.89678072e+02 9.37645977e+02 62 -8.96541505e+02 -4.61784810e+02 -8.27157770e+02 | -8.96541505e+02 -4.61784810e+02 -8.27157770e+02 63 1.06260275e+03 6.61798238e+02 7.74310797e+02 | 1.06260275e+03 6.61798238e+02 7.74310797e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [1, 0, 8, 51, 26, 22, 44, 42, 2, 38, 20, 45, 28, 56, 25, 54, 37, 19, 36, 17, 10, 41, 5, 46, 30, 14, 4, 47, 12, 62, 24, 40, 63, 48, 35, 34, 18, 16, 9, 52, 31, 21, 7, 49, 6, 11, 23, 27, 33, 43, 59, 3, 39, 58, 15, 57, 13, 55, 53, 50, 61, 60, 29, 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)) = 127067.60874 V(r_1,...,r_N) = 127067.60874 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 -3.64347602e+02 -2.71658680e+02 -4.24392307e+02 | -3.64347602e+02 -2.71658680e+02 -4.24392307e+02 1 9.60264970e+03 -7.53064509e+03 -3.66025349e+03 | 9.60264970e+03 -7.53064509e+03 -3.66025349e+03 2 3.20158023e+01 6.94749213e+01 -7.12233421e+01 | 3.20158023e+01 6.94749213e+01 -7.12233421e+01 3 6.12566709e+01 -1.26360066e+02 -1.22524090e+02 | 6.12566709e+01 -1.26360066e+02 -1.22524090e+02 4 -1.46830928e+04 -1.02104772e+04 -3.59722094e+04 | -1.46830928e+04 -1.02104772e+04 -3.59722094e+04 5 1.48353336e+04 9.91372181e+03 3.63471213e+04 | 1.48353336e+04 9.91372181e+03 3.63471213e+04 6 -9.84572834e+03 7.98307933e+03 3.61995110e+03 | -9.84572834e+03 7.98307933e+03 3.61995110e+03 7 1.71592838e+01 9.40694070e+00 -3.85736368e+01 | 1.71592838e+01 9.40694070e+00 -3.85736368e+01 8 -1.27560642e+04 -5.49363108e+03 -8.83291710e+03 | -1.27560642e+04 -5.49363108e+03 -8.83291710e+03 9 1.28351501e+04 5.25600082e+03 8.46733789e+03 | 1.28351501e+04 5.25600082e+03 8.46733789e+03 10 -3.28387605e+01 -1.51264766e+00 -3.27054111e+01 | -3.28387605e+01 -1.51264766e+00 -3.27054111e+01 11 9.57690016e+01 5.10026241e+01 -7.90334718e+01 | 9.57690016e+01 5.10026241e+01 -7.90334718e+01 12 -3.06997078e+04 -2.19298236e+04 -1.06387325e+04 | -3.06997078e+04 -2.19298236e+04 -1.06387325e+04 13 3.08380781e+04 2.16781646e+04 1.07292416e+04 | 3.08380781e+04 2.16781646e+04 1.07292416e+04 14 -3.73637497e+01 1.50897060e+02 2.81852016e+02 | -3.73637497e+01 1.50897060e+02 2.81852016e+02 15 -2.66636877e+03 -2.93320606e+03 5.88207228e+03 | -2.66636877e+03 -2.93320606e+03 5.88207228e+03 16 -3.96033547e+04 -3.54292938e+04 -1.88781846e+04 | -3.96033547e+04 -3.54292938e+04 -1.88781846e+04 17 3.71053992e+04 3.39253983e+04 1.74208599e+04 | 3.71053992e+04 3.39253983e+04 1.74208599e+04 18 -2.43288586e+02 2.45534112e+03 -1.49519020e+03 | -2.43288586e+02 2.45534112e+03 -1.49519020e+03 19 5.97405036e+02 1.97643548e+02 2.63923288e+02 | 5.97405036e+02 1.97643548e+02 2.63923288e+02 20 5.04255756e+02 -2.13302021e+03 1.14996983e+03 | 5.04255756e+02 -2.13302021e+03 1.14996983e+03 21 -1.77256497e+03 3.46228588e+02 1.20579444e+04 | -1.77256497e+03 3.46228588e+02 1.20579444e+04 22 -6.66761130e+01 1.41964371e+01 1.37831345e+01 | -6.66761130e+01 1.41964371e+01 1.37831345e+01 23 -2.04356177e+02 7.07946795e+02 -2.17248823e+02 | -2.04356177e+02 7.07946795e+02 -2.17248823e+02 24 -1.11040376e+04 -2.54062235e+03 -1.11938027e+04 | -1.11040376e+04 -2.54062235e+03 -1.11938027e+04 25 8.85562564e+03 4.01792095e+03 7.73003637e+03 | 8.85562564e+03 4.01792095e+03 7.73003637e+03 26 9.79732207e+01 4.45535797e+01 -5.52162417e+01 | 9.79732207e+01 4.45535797e+01 -5.52162417e+01 27 -6.72213254e-01 1.69411091e+00 5.75375427e+00 | -6.72213254e-01 1.69411091e+00 5.75375427e+00 28 4.73755848e+03 6.00973569e+02 -4.03169879e+03 | 4.73755848e+03 6.00973569e+02 -4.03169879e+03 29 9.43393226e+02 4.98136186e+02 5.67097366e+02 | 9.43393226e+02 4.98136186e+02 5.67097366e+02 30 1.15805894e+04 -3.23257213e+02 -1.47882586e+04 | 1.15805894e+04 -3.23257213e+02 -1.47882586e+04 31 -1.07651819e+03 1.82469951e+03 -1.73953420e+03 | -1.07651819e+03 1.82469951e+03 -1.73953420e+03 32 -3.03119815e+03 -4.56003711e+03 -5.29263780e+03 | -3.03119815e+03 -4.56003711e+03 -5.29263780e+03 33 2.14823999e+02 7.09514531e+03 3.07756748e+03 | 2.14823999e+02 7.09514531e+03 3.07756748e+03 34 -6.24099689e+04 -2.20358642e+04 -2.27374007e+05 | -6.24099689e+04 -2.20358642e+04 -2.27374007e+05 35 6.45070170e+04 1.67619705e+04 2.23325218e+05 | 6.45070170e+04 1.67619705e+04 2.23325218e+05 36 3.14449744e+03 -3.48706228e+03 1.51940726e+03 | 3.14449744e+03 -3.48706228e+03 1.51940726e+03 37 3.23633455e+01 1.54346567e+02 3.32412566e+02 | 3.23633455e+01 1.54346567e+02 3.32412566e+02 38 -3.75951293e+04 -3.55199360e+04 -4.65143330e+04 | -3.75951293e+04 -3.55199360e+04 -4.65143330e+04 39 3.70745570e+04 3.62278564e+04 4.69366443e+04 | 3.70745570e+04 3.62278564e+04 4.69366443e+04 40 -1.74136393e+03 -1.37361816e+03 -1.62655437e+03 | -1.74136393e+03 -1.37361816e+03 -1.62655437e+03 41 -3.05953446e+04 4.42999233e+04 -4.90604469e+04 | -3.05953446e+04 4.42999233e+04 -4.90604469e+04 42 -2.67636067e+04 -3.82401292e+04 -4.20499317e+04 | -2.67636067e+04 -3.82401292e+04 -4.20499317e+04 43 2.68991752e+04 3.81449393e+04 4.21447346e+04 | 2.68991752e+04 3.81449393e+04 4.21447346e+04 44 3.25292706e+04 -4.30610248e+04 5.07687540e+04 | 3.25292706e+04 -4.30610248e+04 5.07687540e+04 45 9.37273224e+01 3.53897753e+01 8.69889151e+01 | 9.37273224e+01 3.53897753e+01 8.69889151e+01 46 -8.94972190e+03 -8.88077158e+03 -3.48079739e+03 | -8.94972190e+03 -8.88077158e+03 -3.48079739e+03 47 8.62670618e+03 8.54456390e+03 3.67831634e+03 | 8.62670618e+03 8.54456390e+03 3.67831634e+03 48 -1.26243924e+03 -1.13313186e+03 -1.10930845e+03 | -1.26243924e+03 -1.13313186e+03 -1.10930845e+03 49 3.83346159e+03 -2.35727011e+04 -1.38830874e+04 | 3.83346159e+03 -2.35727011e+04 -1.38830874e+04 50 6.81648957e+03 9.95270892e+03 -9.70575993e+03 | 6.81648957e+03 9.95270892e+03 -9.70575993e+03 51 -2.86904266e+02 1.65963821e+02 -3.90755191e+02 | -2.86904266e+02 1.65963821e+02 -3.90755191e+02 52 -2.09588177e+03 5.11675792e+03 3.96264291e+03 | -2.09588177e+03 5.11675792e+03 3.96264291e+03 53 3.76139345e+01 1.25314773e+02 1.52014530e+02 | 3.76139345e+01 1.25314773e+02 1.52014530e+02 54 -1.79068923e+04 1.55202181e+04 2.96200805e+04 | -1.79068923e+04 1.55202181e+04 2.96200805e+04 55 1.02365411e+01 1.40393035e+01 7.96821874e+00 | 1.02365411e+01 1.40393035e+01 7.96821874e+00 56 -5.91572764e+04 -3.74279707e+04 -3.58952931e+04 | -5.91572764e+04 -3.74279707e+04 -3.58952931e+04 57 1.04275330e+04 -2.07256045e+04 7.93748245e+04 | 1.04275330e+04 -2.07256045e+04 7.93748245e+04 58 4.87312470e+04 5.60751360e+04 -4.13581192e+04 | 4.87312470e+04 5.60751360e+04 -4.13581192e+04 59 4.70354011e+02 6.12888935e+02 2.28355373e+02 | 4.70354011e+02 6.12888935e+02 2.28355373e+02 60 7.21038839e+01 -2.66351022e+02 -7.12871211e+02 | 7.21038839e+01 -2.66351022e+02 -7.12871211e+02 61 3.95458180e+02 6.89397781e+02 5.53951429e+02 | 3.95458180e+02 6.89397781e+02 5.53951429e+02 62 -2.21572970e+04 -1.24350516e+04 -2.79511810e+04 | -2.21572970e+04 -1.24350516e+04 -2.79511810e+04 63 2.24537568e+04 1.23597208e+04 2.83699574e+04 | 2.24537568e+04 1.23597208e+04 2.83699574e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [42, 31, 43, 8, 19, 50, 53, 23, 3, 11, 52, 9, 63, 54, 62, 47, 30, 60, 34, 4, 55, 28, 49, 7, 61, 58, 46, 36, 21, 41, 16, 1, 35, 45, 18, 32, 27, 56, 44, 59, 48, 29, 0, 2, 38, 33, 26, 15, 40, 22, 5, 57, 10, 6, 13, 20, 37, 51, 25, 39, 17, 24, 14, 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)) = 1455299.61701 V(r_1,...,r_N) = 1455299.61701 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 -1.32916326e+04 -1.54323602e+04 -2.67298729e+04 | -1.32916326e+04 -1.54323602e+04 -2.67298729e+04 1 -1.30570625e+05 6.06312719e+03 -9.27460265e+04 | -1.30570625e+05 6.06312719e+03 -9.27460265e+04 2 1.10137155e+04 1.00427371e+04 -6.59544451e+03 | 1.10137155e+04 1.00427371e+04 -6.59544451e+03 3 1.08177129e+05 -1.17873753e+05 -6.68898518e+04 | 1.08177129e+05 -1.17873753e+05 -6.68898518e+04 4 -3.38618095e+04 -7.50034302e+04 -1.85910340e+04 | -3.38618095e+04 -7.50034302e+04 -1.85910340e+04 5 1.85921756e+05 3.45719323e+04 1.14459170e+05 | 1.85921756e+05 3.45719323e+04 1.14459170e+05 6 -3.14753445e+04 4.79304038e+04 9.08372685e+03 | -3.14753445e+04 4.79304038e+04 9.08372685e+03 7 1.69371422e+04 -2.37011129e+04 -2.85623687e+04 | 1.69371422e+04 -2.37011129e+04 -2.85623687e+04 8 -6.95678033e+03 -1.16717327e+04 -5.19470829e+03 | -6.95678033e+03 -1.16717327e+04 -5.19470829e+03 9 -3.08678900e+05 -5.60231036e+04 3.93479437e+05 | -3.08678900e+05 -5.60231036e+04 3.93479437e+05 10 3.15152199e+05 6.73905267e+04 -3.98133349e+05 | 3.15152199e+05 6.73905267e+04 -3.98133349e+05 11 1.27008933e+06 -8.90212794e+05 -3.19659965e+05 | 1.27008933e+06 -8.90212794e+05 -3.19659965e+05 12 -6.95453899e+03 -1.18744959e+04 -3.60850169e+03 | -6.95453899e+03 -1.18744959e+04 -3.60850169e+03 13 1.16263581e+06 -5.07258945e+05 -7.34186218e+05 | 1.16263581e+06 -5.07258945e+05 -7.34186218e+05 14 -1.60092612e+05 -2.25920019e+05 -5.17455881e+04 | -1.60092612e+05 -2.25920019e+05 -5.17455881e+04 15 1.56903105e+05 2.29559103e+05 5.70044496e+04 | 1.56903105e+05 2.29559103e+05 5.70044496e+04 16 -2.27405538e+03 -8.42786986e+02 -2.75861498e+03 | -2.27405538e+03 -8.42786986e+02 -2.75861498e+03 17 -2.06765162e+06 2.39414286e+06 -2.00260105e+06 | -2.06765162e+06 2.39414286e+06 -2.00260105e+06 18 -5.98845890e+04 -8.57407047e+04 -2.52535795e+04 | -5.98845890e+04 -8.57407047e+04 -2.52535795e+04 19 5.90224437e+04 8.72089860e+04 2.32675352e+04 | 5.90224437e+04 8.72089860e+04 2.32675352e+04 20 1.95652685e+06 -2.28215221e+06 2.05896403e+06 | 1.95652685e+06 -2.28215221e+06 2.05896403e+06 21 1.78394801e+04 -1.02772429e+04 -9.87076389e+03 | 1.78394801e+04 -1.02772429e+04 -9.87076389e+03 22 -2.49061008e+04 -2.35137898e+04 -1.89394364e+04 | -2.49061008e+04 -2.35137898e+04 -1.89394364e+04 23 1.58272384e+04 2.80301769e+04 1.63759763e+04 | 1.58272384e+04 2.80301769e+04 1.63759763e+04 24 -1.37420977e+03 -2.07675683e+03 -1.24394925e+03 | -1.37420977e+03 -2.07675683e+03 -1.24394925e+03 25 -8.61519384e+04 -5.46574000e+04 3.05020222e+04 | -8.61519384e+04 -5.46574000e+04 3.05020222e+04 26 9.39125302e+04 4.88143219e+04 -5.07076936e+04 | 9.39125302e+04 4.88143219e+04 -5.07076936e+04 27 1.42947458e+03 9.77981005e+02 -4.22771902e+02 | 1.42947458e+03 9.77981005e+02 -4.22771902e+02 28 -1.26387319e+06 8.85751511e+05 3.22182528e+05 | -1.26387319e+06 8.85751511e+05 3.22182528e+05 29 3.88286835e+03 -8.54266039e+02 -2.20928043e+03 | 3.88286835e+03 -8.54266039e+02 -2.20928043e+03 30 -1.06869240e+04 1.04116833e+04 1.80435020e+04 | -1.06869240e+04 1.04116833e+04 1.80435020e+04 31 -8.38150046e+03 3.23827108e+05 -3.75758833e+05 | -8.38150046e+03 3.23827108e+05 -3.75758833e+05 32 -5.26223516e+04 -2.06000748e+05 -2.90852694e+05 | -5.26223516e+04 -2.06000748e+05 -2.90852694e+05 33 1.30430334e+05 1.80327920e+05 7.94241494e+04 | 1.30430334e+05 1.80327920e+05 7.94241494e+04 34 7.19276423e+02 -5.59486482e+03 -1.97664134e+03 | 7.19276423e+02 -5.59486482e+03 -1.97664134e+03 35 -2.77605429e+05 -5.92442249e+05 1.52155409e+05 | -2.77605429e+05 -5.92442249e+05 1.52155409e+05 36 8.32141822e+03 -1.61678463e+04 8.47758218e+03 | 8.32141822e+03 -1.61678463e+04 8.47758218e+03 37 5.48185061e+02 -1.03875773e+03 2.28288742e+03 | 5.48185061e+02 -1.03875773e+03 2.28288742e+03 38 -8.92093468e+04 3.87922027e+04 1.99999219e+05 | -8.92093468e+04 3.87922027e+04 1.99999219e+05 39 7.74813744e+02 1.54539579e+03 2.70392895e+03 | 7.74813744e+02 1.54539579e+03 2.70392895e+03 40 5.67097061e+03 -1.23114008e+04 1.32211909e+04 | 5.67097061e+03 -1.23114008e+04 1.32211909e+04 41 2.11762772e+03 1.34380833e+03 -2.30930577e+03 | 2.11762772e+03 1.34380833e+03 -2.30930577e+03 42 -1.15246351e+06 5.15485615e+05 7.42882763e+05 | -1.15246351e+06 5.15485615e+05 7.42882763e+05 43 4.80401670e+02 -8.30071872e+01 -5.81673022e+02 | 4.80401670e+02 -8.30071872e+01 -5.81673022e+02 44 -2.59912775e+05 -8.90622278e+04 -2.52366704e+05 | -2.59912775e+05 -8.90622278e+04 -2.52366704e+05 45 2.68167775e+05 8.54809403e+04 2.59410861e+05 | 2.68167775e+05 8.54809403e+04 2.59410861e+05 46 -3.75943366e+03 4.78586650e+03 -4.02439705e+01 | -3.75943366e+03 4.78586650e+03 -4.02439705e+01 47 -1.73788966e+04 -5.65657023e+03 4.93332916e+03 | -1.73788966e+04 -5.65657023e+03 4.93332916e+03 48 -2.46747222e+04 2.56919070e+04 3.10781988e+04 | -2.46747222e+04 2.56919070e+04 3.10781988e+04 49 -2.28922404e+04 7.53863733e+04 -1.53018620e+05 | -2.28922404e+04 7.53863733e+04 -1.53018620e+05 50 -8.21253574e+03 1.43083924e+04 8.14804054e+03 | -8.21253574e+03 1.43083924e+04 8.14804054e+03 51 3.11461311e+03 8.56706340e+03 6.11272285e+03 | 3.11461311e+03 8.56706340e+03 6.11272285e+03 52 1.43212908e+04 -8.28872775e+04 1.52797992e+05 | 1.43212908e+04 -8.28872775e+04 1.52797992e+05 53 -8.45708929e+01 -8.53163238e+01 8.35961266e+03 | -8.45708929e+01 -8.53163238e+01 8.35961266e+03 54 -5.27461513e+02 -6.51657409e+01 -4.21058837e+02 | -5.27461513e+02 -6.51657409e+01 -4.21058837e+02 55 3.01117803e+02 1.84011027e+02 6.34090718e+02 | 3.01117803e+02 1.84011027e+02 6.34090718e+02 56 2.84509165e+05 5.93289340e+05 -1.45366372e+05 | 2.84509165e+05 5.93289340e+05 -1.45366372e+05 57 6.21149852e+04 -6.20153571e+05 3.42631994e+05 | 6.21149852e+04 -6.20153571e+05 3.42631994e+05 58 -5.82740474e+04 2.96702280e+05 3.52715242e+04 | -5.82740474e+04 2.96702280e+05 3.52715242e+04 59 6.11339112e+02 9.27101527e+02 1.00213153e+03 | 6.11339112e+02 9.27101527e+02 1.00213153e+03 60 1.77968185e+04 6.00168461e+03 -3.23238159e+03 | 1.77968185e+04 6.00168461e+03 -3.23238159e+03 61 1.33134626e+03 -1.95530162e+02 4.15537234e+02 | 1.33134626e+03 -1.95530162e+02 4.15537234e+02 62 5.28625457e+03 -5.72687140e+03 -9.02934679e+03 | 5.28625457e+03 -5.72687140e+03 -9.02934679e+03 63 2.79489145e+03 9.01594639e+03 6.29840905e+03 | 2.79489145e+03 9.01594639e+03 6.29840905e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [14, 55, 23, 19, 21, 12, 31, 11, 18, 52, 33, 7, 5, 20, 0, 40, 47, 26, 8, 3, 13, 4, 45, 2, 42, 37, 17, 35, 50, 51, 53, 6, 56, 10, 58, 27, 48, 25, 43, 44, 15, 63, 24, 38, 39, 22, 59, 16, 36, 54, 28, 29, 9, 30, 49, 1, 32, 60, 34, 46, 57, 62, 61, 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)) = 2375365.8877 V(r_1,...,r_N) = 2375365.8877 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 -1.13620433e+04 -6.62188755e+03 -8.02425547e+03 | -1.13620433e+04 -6.62188755e+03 -8.02425547e+03 1 1.12245175e+04 6.51707945e+03 6.54014046e+03 | 1.12245175e+04 6.51707945e+03 6.54014046e+03 2 -1.59503050e+04 -2.47960235e+04 -3.55475474e+04 | -1.59503050e+04 -2.47960235e+04 -3.55475474e+04 3 6.01725768e+05 -3.65158751e+05 -5.48515714e+05 | 6.01725768e+05 -3.65158751e+05 -5.48515714e+05 4 -4.99489822e+02 -2.50994785e+03 -1.06913661e+03 | -4.99489822e+02 -2.50994785e+03 -1.06913661e+03 5 9.52719026e+01 6.82579438e+02 5.41390940e+02 | 9.52719026e+01 6.82579438e+02 5.41390940e+02 6 -6.31195977e+02 4.47866640e+02 7.57351964e+02 | -6.31195977e+02 4.47866640e+02 7.57351964e+02 7 -5.24902915e+03 9.47286244e+02 -1.34297915e+03 | -5.24902915e+03 9.47286244e+02 -1.34297915e+03 8 -2.33675991e+05 -1.96039808e+05 -2.98962933e+05 | -2.33675991e+05 -1.96039808e+05 -2.98962933e+05 9 1.76634508e+05 2.02374511e+05 2.54137483e+05 | 1.76634508e+05 2.02374511e+05 2.54137483e+05 10 1.59249204e+03 1.38130811e+03 -1.72066359e+03 | 1.59249204e+03 1.38130811e+03 -1.72066359e+03 11 1.04741991e+05 -5.15039453e+04 -1.67356519e+04 | 1.04741991e+05 -5.15039453e+04 -1.67356519e+04 12 4.23967181e+04 -1.31282535e+04 2.82760855e+04 | 4.23967181e+04 -1.31282535e+04 2.82760855e+04 13 1.80029338e+04 -3.63971549e+01 8.80155974e+03 | 1.80029338e+04 -3.63971549e+01 8.80155974e+03 14 -1.33293790e+04 -9.32334861e+03 -1.60773410e+02 | -1.33293790e+04 -9.32334861e+03 -1.60773410e+02 15 -7.44980972e+06 -2.27502813e+06 6.20732546e+06 | -7.44980972e+06 -2.27502813e+06 6.20732546e+06 16 -6.52553214e+03 -1.46157988e+04 -1.37091873e+04 | -6.52553214e+03 -1.46157988e+04 -1.37091873e+04 17 -6.92435233e+03 -5.70734929e+04 -2.63102104e+04 | -6.92435233e+03 -5.70734929e+04 -2.63102104e+04 18 -8.00931790e+03 -4.52653706e+03 -7.46286984e+03 | -8.00931790e+03 -4.52653706e+03 -7.46286984e+03 19 -8.91503102e+04 2.98644488e+04 -9.38671294e+04 | -8.91503102e+04 2.98644488e+04 -9.38671294e+04 20 -5.85196311e+05 3.90657225e+05 5.81881790e+05 | -5.85196311e+05 3.90657225e+05 5.81881790e+05 21 -1.20067838e+05 5.97603075e+05 -7.82844089e+05 | -1.20067838e+05 5.97603075e+05 -7.82844089e+05 22 1.19878190e+04 6.67174183e+04 3.43450861e+04 | 1.19878190e+04 6.67174183e+04 3.43450861e+04 23 3.98601653e+02 5.81975462e+03 5.19778962e+03 | 3.98601653e+02 5.81975462e+03 5.19778962e+03 24 2.13324321e+02 -1.34114063e+02 -1.74276953e+02 | 2.13324321e+02 -1.34114063e+02 -1.74276953e+02 25 -9.94926772e+03 -1.71343378e+04 6.96553736e+03 | -9.94926772e+03 -1.71343378e+04 6.96553736e+03 26 -1.37236112e+04 -1.25733557e+04 -1.60190745e+04 | -1.37236112e+04 -1.25733557e+04 -1.60190745e+04 27 2.32151966e+04 3.15373267e+04 8.00759291e+03 | 2.32151966e+04 3.15373267e+04 8.00759291e+03 28 7.36033152e+06 2.33482135e+06 -6.18896748e+06 | 7.36033152e+06 2.33482135e+06 -6.18896748e+06 29 3.78642771e+04 -1.24253839e+04 -1.39078347e+04 | 3.78642771e+04 -1.24253839e+04 -1.39078347e+04 30 -1.05593901e+05 -4.30642661e+04 -7.48382711e+04 | -1.05593901e+05 -4.30642661e+04 -7.48382711e+04 31 1.97101548e+05 2.61124668e+04 1.64254220e+05 | 1.97101548e+05 2.61124668e+04 1.64254220e+05 32 -6.75798079e+01 -4.31768510e+01 -7.29523981e+01 | -6.75798079e+01 -4.31768510e+01 -7.29523981e+01 33 8.02151859e+04 4.93741058e+04 -1.00068057e+05 | 8.02151859e+04 4.93741058e+04 -1.00068057e+05 34 -2.96081868e+04 -1.02726102e+05 -2.29869010e+05 | -2.96081868e+04 -1.02726102e+05 -2.29869010e+05 35 1.49856762e+06 -2.13684192e+06 -1.74612679e+06 | 1.49856762e+06 -2.13684192e+06 -1.74612679e+06 36 4.55306712e+03 -6.13242280e+04 2.73449324e+04 | 4.55306712e+03 -6.13242280e+04 2.73449324e+04 37 -2.24062912e+02 -2.09927330e+02 3.35249741e+02 | -2.24062912e+02 -2.09927330e+02 3.35249741e+02 38 -8.53788103e+04 1.10402001e+04 7.21965128e+04 | -8.53788103e+04 1.10402001e+04 7.21965128e+04 39 2.33331382e+02 6.40171987e+02 7.95870950e+02 | 2.33331382e+02 6.40171987e+02 7.95870950e+02 40 2.41194924e+02 -1.14289154e+03 5.61561292e+02 | 2.41194924e+02 -1.14289154e+03 5.61561292e+02 41 -2.37934480e+04 -1.83954003e+04 -2.40111235e+04 | -2.37934480e+04 -1.83954003e+04 -2.40111235e+04 42 3.17572036e+04 1.04123227e+04 -5.80167524e+02 | 3.17572036e+04 1.04123227e+04 -5.80167524e+02 43 9.67145963e+02 -1.85433384e+02 -2.29179997e+02 | 9.67145963e+02 -1.85433384e+02 -2.29179997e+02 44 -2.38299193e+02 -1.44405903e+03 -4.19556496e+01 | -2.38299193e+02 -1.44405903e+03 -4.19556496e+01 45 4.50650981e+02 5.54537875e+02 6.20305401e+02 | 4.50650981e+02 5.54537875e+02 6.20305401e+02 46 -1.30018423e+04 1.30807077e+04 3.24721743e+04 | -1.30018423e+04 1.30807077e+04 3.24721743e+04 47 -7.95896562e+01 -3.23095210e+02 1.68833701e+03 | -7.95896562e+01 -3.23095210e+02 1.68833701e+03 48 -8.16199416e+02 4.51775418e+02 3.53450872e+02 | -8.16199416e+02 4.51775418e+02 3.53450872e+02 49 -4.15081736e+02 1.11114787e+02 -1.00646132e+02 | -4.15081736e+02 1.11114787e+02 -1.00646132e+02 50 -1.79416213e+04 1.58345691e+04 7.61554237e+03 | -1.79416213e+04 1.58345691e+04 7.61554237e+03 51 -1.49486315e+03 1.53008162e+03 -3.94992100e+02 | -1.49486315e+03 1.53008162e+03 -3.94992100e+02 52 -1.46566602e+06 2.23626944e+06 1.97837945e+06 | -1.46566602e+06 2.23626944e+06 1.97837945e+06 53 8.67715616e+02 7.43067538e+02 2.04691964e+03 | 8.67715616e+02 7.43067538e+02 2.04691964e+03 54 -3.09119195e+06 -2.81145054e+06 -3.00227506e+06 | -3.09119195e+06 -2.81145054e+06 -3.00227506e+06 55 3.09076110e+06 2.81197381e+06 3.00259488e+06 | 3.09076110e+06 2.81197381e+06 3.00259488e+06 56 1.39473630e+05 -6.13422605e+05 7.74025480e+05 | 1.39473630e+05 -6.13422605e+05 7.74025480e+05 57 -2.98805641e+05 1.71397352e+05 -1.93268712e+05 | -2.98805641e+05 1.71397352e+05 -1.93268712e+05 58 -3.12881340e+04 5.79405393e+03 2.33054204e+04 | -3.12881340e+04 5.79405393e+03 2.33054204e+04 59 1.74911406e+02 5.85933198e+01 -1.00246460e+02 | 1.74911406e+02 5.85933198e+01 -1.00246460e+02 60 3.11869851e+05 -1.88441921e+05 1.83183207e+05 | 3.11869851e+05 -1.88441921e+05 1.83183207e+05 61 1.47727605e+03 1.16881109e+03 1.80443091e+03 | 1.47727605e+03 1.16881109e+03 1.80443091e+03 62 -1.40792496e+04 1.48550132e+04 1.04967372e+04 | -1.40792496e+04 1.48550132e+04 1.04967372e+04 63 6.01796209e+02 8.71656925e+02 4.67020789e+02 | 6.01796209e+02 8.71656925e+02 4.67020789e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [8, 35, 60, 56, 38, 25, 29, 51, 0, 39, 48, 63, 62, 21, 31, 58, 42, 30, 27, 32, 23, 13, 33, 20, 59, 5, 41, 18, 49, 6, 17, 14, 19, 22, 45, 1, 52, 55, 4, 9, 44, 26, 16, 47, 40, 34, 61, 43, 10, 28, 57, 7, 36, 54, 53, 37, 3, 50, 15, 24, 2, 46, 12, 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)) = 11277492.4169 V(r_1,...,r_N) = 11277492.4169 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 -1.00447587e+00 -9.77473004e+00 -1.03985052e+01 | -1.00447587e+00 -9.77473004e+00 -1.03985052e+01 1 2.51902160e+03 -1.04178650e+03 -1.09113389e+03 | 2.51902160e+03 -1.04178650e+03 -1.09113389e+03 2 -2.90043296e+03 -9.78940942e+03 -2.40970669e+04 | -2.90043296e+03 -9.78940942e+03 -2.40970669e+04 3 5.76806118e+03 1.19644871e+04 2.02155363e+04 | 5.76806118e+03 1.19644871e+04 2.02155363e+04 4 -1.40914898e+03 -2.64333442e+02 -1.66707968e+02 | -1.40914898e+03 -2.64333442e+02 -1.66707968e+02 5 -4.06416143e+03 -4.98196251e+03 -1.03594195e+04 | -4.06416143e+03 -4.98196251e+03 -1.03594195e+04 6 -6.04257452e+03 -1.33114014e+03 3.66843465e+03 | -6.04257452e+03 -1.33114014e+03 3.66843465e+03 7 1.66593076e+02 -1.73187715e+02 -6.71117212e+02 | 1.66593076e+02 -1.73187715e+02 -6.71117212e+02 8 -2.80743314e+02 -2.15281539e+02 -2.88066534e+02 | -2.80743314e+02 -2.15281539e+02 -2.88066534e+02 9 -5.85580129e+02 3.39719647e+02 7.24051915e+02 | -5.85580129e+02 3.39719647e+02 7.24051915e+02 10 8.38506738e+02 -1.32786323e+01 -9.38596412e+02 | 8.38506738e+02 -1.32786323e+01 -9.38596412e+02 11 5.29460999e+04 -4.56811196e+04 -2.93468493e+04 | 5.29460999e+04 -4.56811196e+04 -2.93468493e+04 12 -1.61763367e+04 -9.29425123e+03 -1.87376776e+04 | -1.61763367e+04 -9.29425123e+03 -1.87376776e+04 13 1.64095418e+04 8.67137318e+03 1.87534926e+04 | 1.64095418e+04 8.67137318e+03 1.87534926e+04 14 5.39098991e+02 2.76034054e+03 -1.58490836e+03 | 5.39098991e+02 2.76034054e+03 -1.58490836e+03 15 2.05405451e+03 -1.77524765e+03 -4.56107026e+03 | 2.05405451e+03 -1.77524765e+03 -4.56107026e+03 16 -3.06223354e+04 -4.18094200e+04 -8.10053785e+04 | -3.06223354e+04 -4.18094200e+04 -8.10053785e+04 17 5.74021825e+04 -2.01484514e+04 3.76080600e+04 | 5.74021825e+04 -2.01484514e+04 3.76080600e+04 18 2.64417699e+02 2.17074260e+02 -2.93367686e+02 | 2.64417699e+02 2.17074260e+02 -2.93367686e+02 19 -3.48303550e+01 6.85054997e+01 -1.80734622e+01 | -3.48303550e+01 6.85054997e+01 -1.80734622e+01 20 -1.79757699e+07 -1.91318363e+07 -1.99485355e+07 | -1.79757699e+07 -1.91318363e+07 -1.99485355e+07 21 1.79764446e+07 1.91321662e+07 1.99500283e+07 | 1.79764446e+07 1.91321662e+07 1.99500283e+07 22 -2.81352552e+04 6.16261272e+04 4.21797744e+04 | -2.81352552e+04 6.16261272e+04 4.21797744e+04 23 -1.29261613e+01 8.15024246e+02 2.07837814e+02 | -1.29261613e+01 8.15024246e+02 2.07837814e+02 24 -2.36235509e+04 -2.27012622e+04 -1.81132292e+04 | -2.36235509e+04 -2.27012622e+04 -1.81132292e+04 25 2.31430138e+04 2.13927086e+04 1.61883066e+04 | 2.31430138e+04 2.13927086e+04 1.61883066e+04 26 -6.49832755e+03 -3.34166578e+03 -2.17971965e+03 | -6.49832755e+03 -3.34166578e+03 -2.17971965e+03 27 6.65562132e+03 3.64197944e+03 2.00062896e+03 | 6.65562132e+03 3.64197944e+03 2.00062896e+03 28 -5.21144502e+04 4.53131582e+04 2.96679040e+04 | -5.21144502e+04 4.53131582e+04 2.96679040e+04 29 1.55234965e+03 -8.48266020e+02 -7.33129624e+02 | 1.55234965e+03 -8.48266020e+02 -7.33129624e+02 30 6.96579064e+03 -1.17571151e+04 -1.53519990e+04 | 6.96579064e+03 -1.17571151e+04 -1.53519990e+04 31 -8.45235816e+03 1.40336550e+04 1.63578099e+04 | -8.45235816e+03 1.40336550e+04 1.63578099e+04 32 -7.13400611e+02 -1.61266541e+02 -4.73713149e+02 | -7.13400611e+02 -1.61266541e+02 -4.73713149e+02 33 -2.38632070e+05 1.01671060e+06 -5.09058995e+06 | -2.38632070e+05 1.01671060e+06 -5.09058995e+06 34 6.42887388e+02 1.60350647e+03 -6.68524958e+02 | 6.42887388e+02 1.60350647e+03 -6.68524958e+02 35 1.27843883e+03 -5.75375802e+03 -4.25024471e+03 | 1.27843883e+03 -5.75375802e+03 -4.25024471e+03 36 2.38972729e+05 -1.01842238e+06 5.09209306e+06 | 2.38972729e+05 -1.01842238e+06 5.09209306e+06 37 3.23628135e+01 9.42668805e+00 1.92140239e+01 | 3.23628135e+01 9.42668805e+00 1.92140239e+01 38 -1.46718934e+04 2.70261224e+03 -7.40674152e+03 | -1.46718934e+04 2.70261224e+03 -7.40674152e+03 39 1.46705975e+04 -2.69326112e+03 7.39904211e+03 | 1.46705975e+04 -2.69326112e+03 7.39904211e+03 40 -1.05245115e+05 -4.85444536e+04 -4.23491526e+04 | -1.05245115e+05 -4.85444536e+04 -4.23491526e+04 41 9.53458154e+04 2.85822509e+04 4.90271629e+04 | 9.53458154e+04 2.85822509e+04 4.90271629e+04 42 1.36389838e+04 5.02655907e+03 -1.00688135e+04 | 1.36389838e+04 5.02655907e+03 -1.00688135e+04 43 4.23088111e+03 5.08269141e+03 5.30865260e+03 | 4.23088111e+03 5.08269141e+03 5.30865260e+03 44 3.80070499e+00 -5.19118413e+02 -1.20578151e+01 | 3.80070499e+00 -5.19118413e+02 -1.20578151e+01 45 2.06810587e+02 2.13914168e+02 2.46496479e+02 | 2.06810587e+02 2.13914168e+02 2.46496479e+02 46 -2.96879603e+03 1.19834809e+04 1.09151992e+04 | -2.96879603e+03 1.19834809e+04 1.09151992e+04 47 -1.15560557e+03 -1.01400139e+03 9.61688061e+02 | -1.15560557e+03 -1.01400139e+03 9.61688061e+02 48 -6.22960320e+02 4.65517908e+02 2.92459110e+02 | -6.22960320e+02 4.65517908e+02 2.92459110e+02 49 -4.52324334e+03 -1.52258778e+04 6.44383822e+03 | -4.52324334e+03 -1.52258778e+04 6.44383822e+03 50 2.31022398e+03 1.41190280e+04 -8.02113544e+03 | 2.31022398e+03 1.41190280e+04 -8.02113544e+03 51 -8.75748835e+06 5.97601749e+06 -7.84933018e+06 | -8.75748835e+06 5.97601749e+06 -7.84933018e+06 52 -5.74290070e+03 4.02858771e+03 2.20541203e+03 | -5.74290070e+03 4.02858771e+03 2.20541203e+03 53 3.81273997e+03 1.25176550e+03 3.21140821e+03 | 3.81273997e+03 1.25176550e+03 3.21140821e+03 54 -2.55700659e+02 1.05589495e+02 1.82744276e+02 | -2.55700659e+02 1.05589495e+02 1.82744276e+02 55 3.80578433e+01 2.45075234e+01 2.62566834e+01 | 3.80578433e+01 2.45075234e+01 2.62566834e+01 56 -3.33921283e+03 -4.71776512e+02 2.30288275e+03 | -3.33921283e+03 -4.71776512e+02 2.30288275e+03 57 3.64362230e+02 1.68219220e+02 4.04683658e+03 | 3.64362230e+02 1.68219220e+02 4.04683658e+03 58 1.26330956e+03 2.35620526e+03 -1.19033582e+03 | 1.26330956e+03 2.35620526e+03 -1.19033582e+03 59 2.03884478e+02 1.23788327e+02 1.74412602e+02 | 2.03884478e+02 1.23788327e+02 1.74412602e+02 60 -6.00854085e+07 -1.96700890e+07 -6.21934309e+07 | -6.00854085e+07 -1.96700890e+07 -6.21934309e+07 61 6.00866319e+07 1.96710912e+07 6.21925514e+07 | 6.00866319e+07 1.96710912e+07 6.21925514e+07 62 8.76012133e+06 -5.97481845e+06 7.85086242e+06 | 8.76012133e+06 -5.97481845e+06 7.85086242e+06 63 5.36347516e+01 4.93074130e+01 4.35646928e+00 | 5.36347516e+01 4.93074130e+01 4.35646928e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [22, 41, 35, 4, 3, 9, 25, 61, 63, 5, 59, 17, 32, 45, 53, 28, 50, 11, 19, 18, 43, 33, 0, 58, 57, 6, 38, 48, 15, 60, 42, 52, 12, 21, 40, 2, 49, 55, 26, 56, 34, 1, 30, 20, 62, 13, 54, 51, 27, 36, 16, 47, 31, 14, 46, 37, 39, 24, 23, 10, 29, 7, 44, 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)) = 570465.182216 V(r_1,...,r_N) = 570465.182216 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 -3.03902714e+03 -1.85124532e+03 1.09257615e+02 | -3.03902714e+03 -1.85124532e+03 1.09257615e+02 1 -4.93423586e+04 -1.76642592e+05 9.67162288e+04 | -4.93423586e+04 -1.76642592e+05 9.67162288e+04 2 5.18524439e+04 1.78856539e+05 -9.73241235e+04 | 5.18524439e+04 1.78856539e+05 -9.73241235e+04 3 -3.41587523e+04 -6.95647539e+05 4.40354408e+05 | -3.41587523e+04 -6.95647539e+05 4.40354408e+05 4 2.75000728e+02 -7.24835504e+02 1.09068376e+01 | 2.75000728e+02 -7.24835504e+02 1.09068376e+01 5 -7.35266535e+02 -7.17358239e+03 1.86126621e+03 | -7.35266535e+02 -7.17358239e+03 1.86126621e+03 6 -8.17218474e+01 7.39990846e+01 7.71903452e+01 | -8.17218474e+01 7.39990846e+01 7.71903452e+01 7 -7.98626464e+02 -2.79636855e+02 -1.40405638e+02 | -7.98626464e+02 -2.79636855e+02 -1.40405638e+02 8 -1.65328546e+04 -1.73567879e+04 -1.51581319e+04 | -1.65328546e+04 -1.73567879e+04 -1.51581319e+04 9 1.60708722e+04 1.74145792e+04 1.49293820e+04 | 1.60708722e+04 1.74145792e+04 1.49293820e+04 10 -7.64018227e+02 -9.64844985e+02 -1.46776868e+03 | -7.64018227e+02 -9.64844985e+02 -1.46776868e+03 11 1.03169893e+03 3.96734659e+02 9.29314691e+02 | 1.03169893e+03 3.96734659e+02 9.29314691e+02 12 4.64827301e+02 -2.10090138e+02 7.62083742e+01 | 4.64827301e+02 -2.10090138e+02 7.62083742e+01 13 6.89498534e+02 -3.51396898e+02 -6.83996714e+02 | 6.89498534e+02 -3.51396898e+02 -6.83996714e+02 14 7.44962194e+02 6.62058219e+03 -2.03780884e+03 | 7.44962194e+02 6.62058219e+03 -2.03780884e+03 15 8.10496032e+02 -1.37375052e+02 -4.61264191e+02 | 8.10496032e+02 -1.37375052e+02 -4.61264191e+02 16 -3.41048031e+03 -3.22298055e+03 -2.13990713e+03 | -3.41048031e+03 -3.22298055e+03 -2.13990713e+03 17 -6.60583607e+03 -5.94175799e+03 9.22926282e+03 | -6.60583607e+03 -5.94175799e+03 9.22926282e+03 18 9.96914949e+03 9.17636751e+03 -7.13963637e+03 | 9.96914949e+03 9.17636751e+03 -7.13963637e+03 19 -2.52413054e+03 4.30408845e+03 -2.88520795e+03 | -2.52413054e+03 4.30408845e+03 -2.88520795e+03 20 -5.53170413e+03 -4.98712195e+03 -8.57525635e+03 | -5.53170413e+03 -4.98712195e+03 -8.57525635e+03 21 -1.29427184e+03 1.67971586e+04 1.89575956e+03 | -1.29427184e+03 1.67971586e+04 1.89575956e+03 22 -1.05216246e+03 -5.04851601e+02 -2.32241916e+03 | -1.05216246e+03 -5.04851601e+02 -2.32241916e+03 23 3.89984466e+02 5.89938263e+02 1.85963336e+03 | 3.89984466e+02 5.89938263e+02 1.85963336e+03 24 3.42350497e+04 6.95653358e+05 -4.40593943e+05 | 3.42350497e+04 6.95653358e+05 -4.40593943e+05 25 -4.98970019e+02 -1.17806734e+02 -1.75503808e+03 | -4.98970019e+02 -1.17806734e+02 -1.75503808e+03 26 1.56485540e+02 2.13191175e+02 -4.12653504e+02 | 1.56485540e+02 2.13191175e+02 -4.12653504e+02 27 8.33644447e+01 5.38871401e+01 8.24899642e+01 | 8.33644447e+01 5.38871401e+01 8.24899642e+01 28 -6.20883893e+05 -3.74359048e+05 -4.57553502e+05 | -6.20883893e+05 -3.74359048e+05 -4.57553502e+05 29 6.22134617e+05 3.74289826e+05 4.59382805e+05 | 6.22134617e+05 3.74289826e+05 4.59382805e+05 30 -6.25842440e+02 -6.39205217e+03 -1.56852662e+03 | -6.25842440e+02 -6.39205217e+03 -1.56852662e+03 31 -4.56008025e+01 4.27497852e+03 2.47773030e+03 | -4.56008025e+01 4.27497852e+03 2.47773030e+03 32 -2.39421729e+02 -1.07217719e+02 -9.23711312e+01 | -2.39421729e+02 -1.07217719e+02 -9.23711312e+01 33 -2.28661279e+02 4.11385525e+02 -7.76747476e+02 | -2.28661279e+02 4.11385525e+02 -7.76747476e+02 34 -1.17764398e+06 -9.94359885e+05 -1.31923510e+06 | -1.17764398e+06 -9.94359885e+05 -1.31923510e+06 35 1.17658443e+06 9.93741722e+05 1.31750982e+06 | 1.17658443e+06 9.93741722e+05 1.31750982e+06 36 -7.35225444e+02 -1.63893200e+03 -3.77680830e+02 | -7.35225444e+02 -1.63893200e+03 -3.77680830e+02 37 1.17118448e+03 1.20224972e+03 1.27474783e+03 | 1.17118448e+03 1.20224972e+03 1.27474783e+03 38 -1.78388741e+01 7.83756706e+00 1.12012698e+01 | -1.78388741e+01 7.83756706e+00 1.12012698e+01 39 -7.53379369e+03 -4.19627359e+03 1.38249824e+04 | -7.53379369e+03 -4.19627359e+03 1.38249824e+04 40 -2.48917377e+03 -1.70820116e+03 -1.90076120e+03 | -2.48917377e+03 -1.70820116e+03 -1.90076120e+03 41 -3.84925322e+05 4.54237262e+05 -1.08602193e+06 | -3.84925322e+05 4.54237262e+05 -1.08602193e+06 42 -2.63180222e+02 4.52977409e+03 -4.71341240e+02 | -2.63180222e+02 4.52977409e+03 -4.71341240e+02 43 6.08864874e+04 -1.86596259e+04 -4.36610770e+04 | 6.08864874e+04 -1.86596259e+04 -4.36610770e+04 44 3.87111468e+05 -4.56944974e+05 1.08962083e+06 | 3.87111468e+05 -4.56944974e+05 1.08962083e+06 45 1.91921356e+01 1.30051905e+01 2.09322856e+01 | 1.91921356e+01 1.30051905e+01 2.09322856e+01 46 1.70122914e+03 -4.48967344e+02 2.04567658e+03 | 1.70122914e+03 -4.48967344e+02 2.04567658e+03 47 -9.39511978e+02 -6.06061736e+02 1.79503182e+03 | -9.39511978e+02 -6.06061736e+02 1.79503182e+03 48 -2.55596353e+02 -2.90535228e+02 -3.92339661e+02 | -2.55596353e+02 -2.90535228e+02 -3.92339661e+02 49 2.19759605e+03 -2.37538605e+03 -2.51604096e+03 | 2.19759605e+03 -2.37538605e+03 -2.51604096e+03 50 9.63914676e+02 5.71609366e+02 -3.79384241e+01 | 9.63914676e+02 5.71609366e+02 -3.79384241e+01 51 -4.16801419e+02 4.40597316e+02 -3.18748819e+02 | -4.16801419e+02 4.40597316e+02 -3.18748819e+02 52 7.16724768e+03 4.58055670e+03 -1.33099696e+04 | 7.16724768e+03 4.58055670e+03 -1.33099696e+04 53 6.39599851e+00 -1.48303019e+01 1.79314596e+01 | 6.39599851e+00 -1.48303019e+01 1.79314596e+01 54 -1.95227159e+04 -2.30625833e+04 -9.64908625e+03 | -1.95227159e+04 -2.30625833e+04 -9.64908625e+03 55 1.69089305e+04 2.53451278e+04 1.28738177e+04 | 1.69089305e+04 2.53451278e+04 1.28738177e+04 56 5.61605360e+03 -1.11538352e+04 7.72725397e+03 | 5.61605360e+03 -1.11538352e+04 7.72725397e+03 57 7.00531559e+00 7.58936729e+01 7.37606555e+00 | 7.00531559e+00 7.58936729e+01 7.37606555e+00 58 2.89482692e+03 -4.57794312e+02 1.62148378e+03 | 2.89482692e+03 -4.57794312e+02 1.62148378e+03 59 1.22988939e+02 7.37330264e+01 1.68416571e+02 | 1.22988939e+02 7.37330264e+01 1.68416571e+02 60 -5.97604403e+04 1.92643280e+04 4.20033059e+04 | -5.97604403e+04 1.92643280e+04 4.20033059e+04 61 3.57039859e+01 5.22782898e+01 5.55412851e+01 | 3.57039859e+01 5.22782898e+01 5.55412851e+01 62 -6.76716506e+03 -3.38825445e+04 -4.31287155e+04 | -6.76716506e+03 -3.38825445e+04 -4.31287155e+04 63 7.36124169e+03 3.35106052e+04 4.35392494e+04 | 7.36124169e+03 3.35106052e+04 4.35392494e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [45, 59, 52, 40, 26, 34, 21, 48, 60, 44, 14, 15, 54, 25, 10, 11, 18, 24, 16, 57, 39, 6, 42, 41, 17, 13, 4, 55, 61, 46, 32, 37, 30, 51, 5, 50, 53, 31, 56, 20, 3, 23, 22, 49, 9, 0, 29, 62, 7, 43, 35, 33, 2, 36, 12, 27, 38, 19, 63, 1, 8, 28, 47, 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)) = 4656.93171369 V(r_1,...,r_N) = 4656.93171369 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 -1.07462552e+02 -6.18379532e+01 -1.86869189e+01 | -1.07462552e+02 -6.18379532e+01 -1.86869189e+01 1 -1.98648522e+02 -4.61380694e+02 2.27053061e+02 | -1.98648522e+02 -4.61380694e+02 2.27053061e+02 2 2.48522260e+02 4.97107557e+02 -2.66921661e+02 | 2.48522260e+02 4.97107557e+02 -2.66921661e+02 3 4.58845781e+01 -1.38863996e+01 -5.70426664e+00 | 4.58845781e+01 -1.38863996e+01 -5.70426664e+00 4 7.70522382e-01 -1.87743822e+00 3.79085337e+00 | 7.70522382e-01 -1.87743822e+00 3.79085337e+00 5 -8.06648371e+01 2.70769675e+02 -4.44025972e+02 | -8.06648371e+01 2.70769675e+02 -4.44025972e+02 6 -1.75800056e-01 -2.10096542e-01 1.08022668e-01 | -1.75800056e-01 -2.10096542e-01 1.08022668e-01 7 4.58119762e+01 -1.13010200e+02 -2.11680455e+02 | 4.58119762e+01 -1.13010200e+02 -2.11680455e+02 8 -4.75094301e+01 -9.39629850e+00 -8.70148530e+01 | -4.75094301e+01 -9.39629850e+00 -8.70148530e+01 9 7.29527211e+01 -4.83628931e+01 2.90729835e+01 | 7.29527211e+01 -4.83628931e+01 2.90729835e+01 10 -1.69784508e-01 -1.73294438e-02 1.86298370e-01 | -1.69784508e-01 -1.73294438e-02 1.86298370e-01 11 5.12234705e-01 -3.93107764e-01 -4.30399193e-01 | 5.12234705e-01 -3.93107764e-01 -4.30399193e-01 12 -1.25645012e+00 -3.15291985e+00 -4.38220315e+00 | -1.25645012e+00 -3.15291985e+00 -4.38220315e+00 13 1.74670450e+00 2.07384603e+00 3.35540106e+00 | 1.74670450e+00 2.07384603e+00 3.35540106e+00 14 6.02733776e+01 1.44420358e+02 -9.03784247e+00 | 6.02733776e+01 1.44420358e+02 -9.03784247e+00 15 -2.23886914e+02 -4.57117782e+02 5.34539288e+02 | -2.23886914e+02 -4.57117782e+02 5.34539288e+02 16 -3.53646830e+00 4.14463981e+00 -2.24403256e-01 | -3.53646830e+00 4.14463981e+00 -2.24403256e-01 17 -2.06812772e+02 -2.49788579e+02 -7.45691709e+01 | -2.06812772e+02 -2.49788579e+02 -7.45691709e+01 18 6.65775686e+01 -2.23868296e+02 -1.99534108e+02 | 6.65775686e+01 -2.23868296e+02 -1.99534108e+02 19 1.92099820e+02 2.54677094e+02 1.04455120e+02 | 1.92099820e+02 2.54677094e+02 1.04455120e+02 20 -8.16345377e+00 4.47914996e+01 4.34436680e+01 | -8.16345377e+00 4.47914996e+01 4.34436680e+01 21 -4.83516151e+02 -3.75880363e+02 2.78527292e+02 | -4.83516151e+02 -3.75880363e+02 2.78527292e+02 22 -5.46860618e+01 2.19573884e+02 1.65356844e+02 | -5.46860618e+01 2.19573884e+02 1.65356844e+02 23 -2.38641876e+02 8.18683905e+02 -4.40291977e+02 | -2.38641876e+02 8.18683905e+02 -4.40291977e+02 24 -2.18714446e+00 -2.25230869e+00 -1.84261857e+00 | -2.18714446e+00 -2.25230869e+00 -1.84261857e+00 25 -7.91640222e+00 6.19943909e-01 5.35248111e+00 | -7.91640222e+00 6.19943909e-01 5.35248111e+00 26 2.00711075e+00 2.63592489e+01 -3.05445198e+01 | 2.00711075e+00 2.63592489e+01 -3.05445198e+01 27 -1.22434650e-01 -1.07874646e-01 2.94679429e-02 | -1.22434650e-01 -1.07874646e-01 2.94679429e-02 28 2.37663233e+02 4.31748939e+02 -5.18079052e+02 | 2.37663233e+02 4.31748939e+02 -5.18079052e+02 29 9.58025136e+00 -3.00912368e+00 -9.83955935e-01 | 9.58025136e+00 -3.00912368e+00 -9.83955935e-01 30 4.91664108e+02 3.69243522e+02 -2.91972406e+02 | 4.91664108e+02 3.69243522e+02 -2.91972406e+02 31 -1.75432586e-01 1.34619909e+01 9.80220483e-01 | -1.75432586e-01 1.34619909e+01 9.80220483e-01 32 -5.67827347e-01 -4.24304781e-01 -8.24810552e-01 | -5.67827347e-01 -4.24304781e-01 -8.24810552e-01 33 -1.95165755e+03 1.50782475e+03 -6.43034048e+02 | -1.95165755e+03 1.50782475e+03 -6.43034048e+02 34 -3.86011187e+00 -2.78403865e+00 -4.20569968e+00 | -3.86011187e+00 -2.78403865e+00 -4.20569968e+00 35 -1.01235763e+02 -7.70159879e+01 1.31379560e+02 | -1.01235763e+02 -7.70159879e+01 1.31379560e+02 36 1.95491814e+03 -1.50966787e+03 6.41394007e+02 | 1.95491814e+03 -1.50966787e+03 6.41394007e+02 37 -1.70714063e+00 -7.65999716e-01 1.30035271e+00 | -1.70714063e+00 -7.65999716e-01 1.30035271e+00 38 -1.36661071e+01 -1.97338907e+01 -8.13898383e+00 | -1.36661071e+01 -1.97338907e+01 -8.13898383e+00 39 2.86722619e+00 8.60293492e+00 2.14198616e+01 | 2.86722619e+00 8.60293492e+00 2.14198616e+01 40 1.50488770e+01 -3.66530685e+02 5.26404216e+02 | 1.50488770e+01 -3.66530685e+02 5.26404216e+02 41 -5.91288295e+03 2.27385420e+03 -1.89147226e+03 | -5.91288295e+03 2.27385420e+03 -1.89147226e+03 42 -7.38528438e+00 -6.68571862e+00 -9.60124774e+00 | -7.38528438e+00 -6.68571862e+00 -9.60124774e+00 43 9.69549640e+00 5.27545944e+00 1.32201955e+01 | 9.69549640e+00 5.27545944e+00 1.32201955e+01 44 6.03397954e+03 -2.48112998e+03 1.69685688e+03 | 6.03397954e+03 -2.48112998e+03 1.69685688e+03 45 8.15703396e-01 4.58530541e-01 1.23902171e+00 | 8.15703396e-01 4.58530541e-01 1.23902171e+00 46 -1.25791786e+02 2.03225596e+02 1.85800638e+02 | -1.25791786e+02 2.03225596e+02 1.85800638e+02 47 6.07751623e+00 4.62471906e+00 6.52327275e+00 | 6.07751623e+00 4.62471906e+00 6.52327275e+00 48 -6.36811156e+01 9.74013573e+01 2.02837219e+02 | -6.36811156e+01 9.74013573e+01 2.02837219e+02 49 -9.04929661e+02 -1.51851461e+03 1.00692514e+03 | -9.04929661e+02 -1.51851461e+03 1.00692514e+03 50 1.11211111e+03 1.03902038e+03 -1.07636401e+03 | 1.11211111e+03 1.03902038e+03 -1.07636401e+03 51 -6.13869744e-01 1.19448803e+00 -2.01762335e+00 | -6.13869744e-01 1.19448803e+00 -2.01762335e+00 52 4.13572565e+01 -3.10725195e+02 5.11701952e+02 | 4.13572565e+01 -3.10725195e+02 5.11701952e+02 53 5.99983128e+00 3.61706550e+00 8.40210709e+00 | 5.99983128e+00 3.61706550e+00 8.40210709e+00 54 -1.46373891e+04 -1.41196845e+04 -1.42370266e+04 | -1.46373891e+04 -1.41196845e+04 -1.42370266e+04 55 1.46377083e+04 1.41193588e+04 1.42367830e+04 | 1.46377083e+04 1.41193588e+04 1.42367830e+04 56 9.54141421e+01 8.38410966e+01 -1.19060200e+02 | 9.54141421e+01 8.38410966e+01 -1.19060200e+02 57 -2.19212634e+01 2.38478205e+01 -2.74603703e+01 | -2.19212634e+01 2.38478205e+01 -2.74603703e+01 58 1.80791106e-01 -6.57154403e+00 6.85503774e+00 | 1.80791106e-01 -6.57154403e+00 6.85503774e+00 59 -1.50873382e-01 -1.24609867e-01 -2.28752350e-02 | -1.50873382e-01 -1.24609867e-01 -2.28752350e-02 60 2.92027018e+01 -3.65965824e+01 1.60461219e+01 | 2.92027018e+01 -3.65965824e+01 1.60461219e+01 61 3.23402615e-01 2.33911764e-01 2.01046821e-01 | 3.23402615e-01 2.33911764e-01 2.01046821e-01 62 -1.34522236e+01 8.01551176e+00 1.18266532e+01 | -1.34522236e+01 8.01551176e+00 1.18266532e+01 63 4.65866923e+00 4.43251077e+00 1.78830258e+00 | 4.65866923e+00 4.43251077e+00 1.78830258e+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 = [41, 18, 24, 8, 27, 13, 60, 36, 3, 32, 49, 55, 25, 5, 34, 61, 45, 31, 1, 54, 51, 42, 46, 39, 2, 12, 62, 4, 37, 50, 56, 17, 9, 43, 14, 40, 7, 28, 52, 23, 35, 0, 21, 33, 59, 16, 22, 48, 47, 10, 29, 20, 38, 57, 19, 11, 30, 53, 63, 44, 6, 15, 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)) = 18124.2682841 V(r_1,...,r_N) = 18124.2682841 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 -1.78594614e+01 -3.63131362e+01 -1.84865757e+01 | -1.78594614e+01 -3.63131362e+01 -1.84865757e+01 1 -1.84602849e+03 -2.79894366e+03 2.44922202e+03 | -1.84602849e+03 -2.79894366e+03 2.44922202e+03 2 1.87602005e+03 2.83607058e+03 -2.45035035e+03 | 1.87602005e+03 2.83607058e+03 -2.45035035e+03 3 1.57703451e+04 -1.88344349e+04 -6.20089862e+03 | 1.57703451e+04 -1.88344349e+04 -6.20089862e+03 4 -1.36490581e+01 -1.22374672e+01 -6.51423555e+00 | -1.36490581e+01 -1.22374672e+01 -6.51423555e+00 5 9.70749337e+00 6.84279008e+00 -1.29398636e+01 | 9.70749337e+00 6.84279008e+00 -1.29398636e+01 6 -1.09917491e+01 5.78501095e+00 1.78169881e+01 | -1.09917491e+01 5.78501095e+00 1.78169881e+01 7 1.81974094e+03 -1.28930150e+03 -1.05663107e+03 | 1.81974094e+03 -1.28930150e+03 -1.05663107e+03 8 -2.18842087e+03 -1.75001907e+02 -1.13404939e+03 | -2.18842087e+03 -1.75001907e+02 -1.13404939e+03 9 2.18616317e+03 1.76733956e+02 1.13452587e+03 | 2.18616317e+03 1.76733956e+02 1.13452587e+03 10 -1.64818417e+02 -1.80180634e+02 -1.44427873e+02 | -1.64818417e+02 -1.80180634e+02 -1.44427873e+02 11 7.24410323e+02 -5.93249125e+02 -7.39157532e+02 | 7.24410323e+02 -5.93249125e+02 -7.39157532e+02 12 -7.74349692e+01 -3.75638686e+00 -1.91599164e+02 | -7.74349692e+01 -3.75638686e+00 -1.91599164e+02 13 1.13143996e+02 -6.69703052e+01 1.69563313e+02 | 1.13143996e+02 -6.69703052e+01 1.69563313e+02 14 -4.68479164e+04 -3.75347016e+04 -4.09846091e+04 | -4.68479164e+04 -3.75347016e+04 -4.09846091e+04 15 4.68624912e+04 3.75217710e+04 4.09947612e+04 | 4.68624912e+04 3.75217710e+04 4.09947612e+04 16 -2.26979545e+03 -1.43001527e+02 -2.14678649e+03 | -2.26979545e+03 -1.43001527e+02 -2.14678649e+03 17 2.26283588e+03 1.46554927e+02 2.14111622e+03 | 2.26283588e+03 1.46554927e+02 2.14111622e+03 18 -1.16200294e+00 -1.49311692e+00 -1.85203340e-01 | -1.16200294e+00 -1.49311692e+00 -1.85203340e-01 19 1.87114436e+00 -7.00836668e-01 8.12414871e-01 | 1.87114436e+00 -7.00836668e-01 8.12414871e-01 20 -1.57867903e+04 1.88361253e+04 6.19208305e+03 | -1.57867903e+04 1.88361253e+04 6.19208305e+03 21 -7.45067227e+02 1.28796691e+03 -1.03428918e+03 | -7.45067227e+02 1.28796691e+03 -1.03428918e+03 22 5.72309156e-01 6.07855774e-01 1.11385287e+00 | 5.72309156e-01 6.07855774e-01 1.11385287e+00 23 1.61087426e+01 1.99865744e+02 -9.94474032e+01 | 1.61087426e+01 1.99865744e+02 -9.94474032e+01 24 -1.76743964e+02 -2.86298361e+02 -1.35928457e+02 | -1.76743964e+02 -2.86298361e+02 -1.35928457e+02 25 4.76670500e+02 -1.07454390e+03 -3.08062395e+03 | 4.76670500e+02 -1.07454390e+03 -3.08062395e+03 26 2.21945821e+02 1.97595978e+02 -3.62262050e+01 | 2.21945821e+02 1.97595978e+02 -3.62262050e+01 27 2.97296905e+00 2.85047626e+00 4.98328778e+00 | 2.97296905e+00 2.85047626e+00 4.98328778e+00 28 -6.59056792e+02 -4.10587341e+02 -4.28026426e+02 | -6.59056792e+02 -4.10587341e+02 -4.28026426e+02 29 1.01456189e+02 1.19301769e+03 1.30849327e+03 | 1.01456189e+02 1.19301769e+03 1.30849327e+03 30 -2.70604905e+03 -4.47741427e+03 -9.30543032e+02 | -2.70604905e+03 -4.47741427e+03 -9.30543032e+02 31 2.20348960e+03 5.66901393e+03 4.16130058e+03 | 2.20348960e+03 5.66901393e+03 4.16130058e+03 32 -1.82431698e+00 8.33229121e-01 3.44011294e+00 | -1.82431698e+00 8.33229121e-01 3.44011294e+00 33 1.30232294e+03 -5.43183442e+02 -6.36716932e+02 | 1.30232294e+03 -5.43183442e+02 -6.36716932e+02 34 3.43678204e+01 2.76148974e+01 -7.11343756e+01 | 3.43678204e+01 2.76148974e+01 -7.11343756e+01 35 2.31345907e+02 -3.22007789e+02 -3.72648604e+02 | 2.31345907e+02 -3.22007789e+02 -3.72648604e+02 36 -8.03791160e+02 -1.37984594e+03 -6.54240582e+02 | -8.03791160e+02 -1.37984594e+03 -6.54240582e+02 37 7.96280832e+02 1.36092446e+03 6.59709302e+02 | 7.96280832e+02 1.36092446e+03 6.59709302e+02 38 -1.39373436e+03 3.80502666e+02 5.79967134e+02 | -1.39373436e+03 3.80502666e+02 5.79967134e+02 39 1.14897664e+01 9.25786492e+01 1.49743619e+02 | 1.14897664e+01 9.25786492e+01 1.49743619e+02 40 -7.05193587e+02 -7.12281819e+02 -8.77398591e+02 | -7.05193587e+02 -7.12281819e+02 -8.77398591e+02 41 6.72281798e+02 7.39069460e+02 8.54621658e+02 | 6.72281798e+02 7.39069460e+02 8.54621658e+02 42 -5.83353107e+02 -7.43049295e+02 -5.64721765e+02 | -5.83353107e+02 -7.43049295e+02 -5.64721765e+02 43 5.49901773e+02 8.11311289e+02 5.94556211e+02 | 5.49901773e+02 8.11311289e+02 5.94556211e+02 44 -1.02848176e+03 -1.22684653e+03 -5.78062971e+02 | -1.02848176e+03 -1.22684653e+03 -5.78062971e+02 45 1.07112051e+03 1.19693052e+03 6.12183624e+02 | 1.07112051e+03 1.19693052e+03 6.12183624e+02 46 -2.47771967e+03 -4.24009020e+03 -6.64921296e+03 | -2.47771967e+03 -4.24009020e+03 -6.64921296e+03 47 2.49104200e+03 4.25709318e+03 6.64185992e+03 | 2.49104200e+03 4.25709318e+03 6.64185992e+03 48 -1.82294908e+03 1.29214682e+03 1.05561360e+03 | -1.82294908e+03 1.29214682e+03 1.05561360e+03 49 -1.23327078e+02 -7.65918426e+01 4.96609638e+02 | -1.23327078e+02 -7.65918426e+01 4.96609638e+02 50 1.31011244e+02 -1.22809344e+02 -4.15598988e+02 | 1.31011244e+02 -1.22809344e+02 -4.15598988e+02 51 -7.95804836e+02 1.38688333e+03 -9.17581111e+02 | -7.95804836e+02 1.38688333e+03 -9.17581111e+02 52 -2.32748728e+02 3.47500986e+02 3.62382241e+02 | -2.32748728e+02 3.47500986e+02 3.62382241e+02 53 -9.20622809e+02 -4.81949032e+03 6.73427320e+03 | -9.20622809e+02 -4.81949032e+03 6.73427320e+03 54 -2.18617213e+01 -3.29260399e+00 1.72061484e+01 | -2.18617213e+01 -3.29260399e+00 1.72061484e+01 55 3.42282576e+00 1.77360045e+00 3.58840425e-01 | 3.42282576e+00 1.77360045e+00 3.58840425e-01 56 7.04170723e+02 -1.33082358e+03 1.02099683e+03 | 7.04170723e+02 -1.33082358e+03 1.02099683e+03 57 -5.35979973e+01 2.74162288e+01 -6.61628589e+01 | -5.35979973e+01 2.74162288e+01 -6.61628589e+01 58 -2.48401950e+03 -7.77714131e+02 -2.38736357e+03 | -2.48401950e+03 -7.77714131e+02 -2.38736357e+03 59 2.49096521e+03 7.73869278e+02 2.39588979e+03 | 2.49096521e+03 7.73869278e+02 2.39588979e+03 60 -1.62584168e+01 -1.32779718e+02 -5.68425866e+01 | -1.62584168e+01 -1.32779718e+02 -5.68425866e+01 61 8.76228342e+01 1.20540206e+02 1.37711502e+02 | 8.76228342e+01 1.20540206e+02 1.37711502e+02 62 1.63438513e+03 3.39877874e+03 -5.87903184e+03 | 1.63438513e+03 3.39877874e+03 -5.87903184e+03 63 1.15395551e+02 5.33668102e+01 6.55224316e+01 | 1.15395551e+02 5.33668102e+01 6.55224316e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [31, 8, 25, 44, 32, 42, 37, 16, 1, 51, 24, 62, 18, 57, 17, 52, 7, 14, 12, 60, 56, 34, 48, 53, 10, 2, 43, 54, 61, 39, 33, 0, 4, 30, 21, 59, 63, 6, 46, 29, 41, 40, 5, 26, 3, 58, 38, 49, 22, 47, 55, 9, 15, 23, 27, 50, 20, 13, 45, 35, 19, 28, 11, 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)) = 1394363.56584 V(r_1,...,r_N) = 1394363.56584 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 -4.65844576e+04 -2.68018849e+04 -5.04077869e+04 | -4.65844576e+04 -2.68018849e+04 -5.04077869e+04 1 4.76785585e+04 2.44223708e+04 4.85929115e+04 | 4.76785585e+04 2.44223708e+04 4.85929115e+04 2 -2.10316660e+02 -1.76862620e+02 -3.99384800e+02 | -2.10316660e+02 -1.76862620e+02 -3.99384800e+02 3 -7.36458783e+04 1.20398648e+05 -1.10056704e+04 | -7.36458783e+04 1.20398648e+05 -1.10056704e+04 4 5.58912543e+01 -1.90318130e+02 9.88704937e+01 | 5.58912543e+01 -1.90318130e+02 9.88704937e+01 5 -3.60158541e+03 1.57091054e+04 -1.80092746e+04 | -3.60158541e+03 1.57091054e+04 -1.80092746e+04 6 -1.22796957e+03 2.43756052e+03 1.58758335e+03 | -1.22796957e+03 2.43756052e+03 1.58758335e+03 7 -5.33679238e+05 -1.23270331e+05 5.34683506e+05 | -5.33679238e+05 -1.23270331e+05 5.34683506e+05 8 -3.03180375e+03 -1.96358357e+03 -2.02461082e+03 | -3.03180375e+03 -1.96358357e+03 -2.02461082e+03 9 -1.88333395e+03 -4.54688479e+03 8.43722563e+03 | -1.88333395e+03 -4.54688479e+03 8.43722563e+03 10 5.16139120e+03 5.74809593e+03 -7.65292166e+03 | 5.16139120e+03 5.74809593e+03 -7.65292166e+03 11 4.17372247e+02 3.54966372e+02 3.54403853e+02 | 4.17372247e+02 3.54966372e+02 3.54403853e+02 12 -8.39044243e+05 -8.33054543e+05 -1.06961163e+06 | -8.39044243e+05 -8.33054543e+05 -1.06961163e+06 13 8.46440938e+05 8.14014518e+05 1.06036089e+06 | 8.46440938e+05 8.14014518e+05 1.06036089e+06 14 7.56935979e+04 -1.19364658e+05 9.90800075e+03 | 7.56935979e+04 -1.19364658e+05 9.90800075e+03 15 -2.71845414e+03 -1.56037885e+04 6.01632293e+03 | -2.71845414e+03 -1.56037885e+04 6.01632293e+03 16 1.09521656e+01 -8.53466550e-01 1.43328982e+01 | 1.09521656e+01 -8.53466550e-01 1.43328982e+01 17 -2.33840205e+03 -1.15884523e+03 -1.99435756e+03 | -2.33840205e+03 -1.15884523e+03 -1.99435756e+03 18 2.55726834e+02 -2.88513312e+02 -1.21600018e+03 | 2.55726834e+02 -2.88513312e+02 -1.21600018e+03 19 5.51530341e+02 1.31498298e+03 -6.41990895e+01 | 5.51530341e+02 1.31498298e+03 -6.41990895e+01 20 5.32371780e+05 1.23904903e+05 -5.35003329e+05 | 5.32371780e+05 1.23904903e+05 -5.35003329e+05 21 3.29942101e+03 -1.10137960e+03 7.58371555e+02 | 3.29942101e+03 -1.10137960e+03 7.58371555e+02 22 -1.07246932e+03 1.61207296e+02 1.13215463e+02 | -1.07246932e+03 1.61207296e+02 1.13215463e+02 23 -8.01463774e+03 5.89414233e+03 -3.82440951e+03 | -8.01463774e+03 5.89414233e+03 -3.82440951e+03 24 -1.34035795e+02 -1.56282952e+02 -1.65080507e+02 | -1.34035795e+02 -1.56282952e+02 -1.65080507e+02 25 2.47301995e+02 -5.49191662e+03 -1.29928203e+03 | 2.47301995e+02 -5.49191662e+03 -1.29928203e+03 26 1.08584938e+03 3.85782342e+03 -2.58888345e+03 | 1.08584938e+03 3.85782342e+03 -2.58888345e+03 27 1.82077505e+02 1.22747688e+02 1.69282725e+02 | 1.82077505e+02 1.22747688e+02 1.69282725e+02 28 -6.22716401e+06 -3.34186556e+06 -5.72497957e+06 | -6.22716401e+06 -3.34186556e+06 -5.72497957e+06 29 6.23514978e+06 3.35619165e+06 5.71508435e+06 | 6.23514978e+06 3.35619165e+06 5.71508435e+06 30 -2.96547465e+04 -2.92923964e+04 -3.33013753e+04 | -2.96547465e+04 -2.92923964e+04 -3.33013753e+04 31 2.76115393e+04 3.17658110e+04 3.54585636e+04 | 2.76115393e+04 3.17658110e+04 3.54585636e+04 32 -4.82018135e+02 -5.82384328e+02 -9.17618640e+02 | -4.82018135e+02 -5.82384328e+02 -9.17618640e+02 33 6.36912234e+05 -1.18015432e+05 -1.19474176e+06 | 6.36912234e+05 -1.18015432e+05 -1.19474176e+06 34 -1.55833025e+03 8.80115421e+02 1.01623062e+03 | -1.55833025e+03 8.80115421e+02 1.01623062e+03 35 -2.64065105e+03 2.98959918e+03 -2.95260564e+03 | -2.64065105e+03 2.98959918e+03 -2.95260564e+03 36 -6.67417366e+03 -1.87471373e+04 -1.87292458e+04 | -6.67417366e+03 -1.87471373e+04 -1.87292458e+04 37 3.97068190e+03 1.72119861e+04 2.05266611e+04 | 3.97068190e+03 1.72119861e+04 2.05266611e+04 38 -6.38322057e+05 1.13183983e+05 1.19382355e+06 | -6.38322057e+05 1.13183983e+05 1.19382355e+06 39 1.09361007e+03 4.64710553e+03 2.34414099e+03 | 1.09361007e+03 4.64710553e+03 2.34414099e+03 40 4.69531422e+03 -1.76487988e+04 1.84253871e+04 | 4.69531422e+03 -1.76487988e+04 1.84253871e+04 41 -3.23978338e+01 5.98511098e+02 -1.17696550e+03 | -3.23978338e+01 5.98511098e+02 -1.17696550e+03 42 -8.25076155e+03 1.49062911e+04 7.30814447e+03 | -8.25076155e+03 1.49062911e+04 7.30814447e+03 43 2.45026573e+03 2.35637120e+03 2.15909075e+03 | 2.45026573e+03 2.35637120e+03 2.15909075e+03 44 6.18680514e+02 -8.34960556e+02 7.59643699e+02 | 6.18680514e+02 -8.34960556e+02 7.59643699e+02 45 2.50584421e+01 6.17955348e+01 2.25993923e+01 | 2.50584421e+01 6.17955348e+01 2.25993923e+01 46 4.88252174e+03 -1.21113079e+03 1.60511572e+03 | 4.88252174e+03 -1.21113079e+03 1.60511572e+03 47 -7.15048390e+02 -4.28695274e+02 1.12295096e+03 | -7.15048390e+02 -4.28695274e+02 1.12295096e+03 48 -1.03190787e+03 -1.42207527e+02 7.37579289e+02 | -1.03190787e+03 -1.42207527e+02 7.37579289e+02 49 -3.05849068e+04 4.07454133e+04 -6.90959775e+04 | -3.05849068e+04 4.07454133e+04 -6.90959775e+04 50 6.48436680e+03 -5.06059022e+03 5.94138689e+03 | 6.48436680e+03 -5.06059022e+03 5.94138689e+03 51 5.86762360e+02 4.62477581e+02 1.89694081e+02 | 5.86762360e+02 4.62477581e+02 1.89694081e+02 52 1.05743367e+04 -4.01521369e+04 5.83616607e+04 | 1.05743367e+04 -4.01521369e+04 5.83616607e+04 53 2.09473233e+04 1.00671697e+01 1.04052711e+04 | 2.09473233e+04 1.00671697e+01 1.04052711e+04 54 -8.58939613e+02 -3.94347649e+02 -5.71794802e+02 | -8.58939613e+02 -3.94347649e+02 -5.71794802e+02 55 5.99378629e+02 7.52595950e+02 8.15043460e+02 | 5.99378629e+02 7.52595950e+02 8.15043460e+02 56 -5.38315663e+03 8.86935309e+02 4.33174160e+03 | -5.38315663e+03 8.86935309e+02 4.33174160e+03 57 2.80940919e+05 -3.78745094e+05 -2.85351864e+05 | 2.80940919e+05 -3.78745094e+05 -2.85351864e+05 58 -2.55182849e+02 -1.64864715e+02 -3.94716698e+03 | -2.55182849e+02 -1.64864715e+02 -3.94716698e+03 59 9.38369681e+01 1.18524910e+03 3.35419027e+03 | 9.38369681e+01 1.18524910e+03 3.35419027e+03 60 1.83738532e+04 -1.62087012e+04 8.19115543e+03 | 1.83738532e+04 -1.62087012e+04 8.19115543e+03 61 4.70271114e+02 -9.30368696e+02 8.72573047e+02 | 4.70271114e+02 -9.30368696e+02 8.72573047e+02 62 -2.99158246e+05 3.96287890e+05 2.76941917e+05 | -2.99158246e+05 3.96287890e+05 2.76941917e+05 63 2.02358163e+01 1.30529526e+02 1.39210382e+02 | 2.02358163e+01 1.30529526e+02 1.39210382e+02 ------------------------------------------------------------------------------------------------------------------------- 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, 20, 40, 56, 0, 22, 58, 48, 59, 23, 43, 37, 26, 36, 41, 21, 19, 51, 45, 16, 1, 15, 5, 9, 61, 34, 12, 46, 30, 55, 28, 42, 60, 57, 25, 52, 13, 11, 47, 50, 2, 14, 31, 10, 49, 18, 27, 38, 7, 44, 39, 17, 35, 54, 53, 29, 3, 33, 6, 8, 32, 24, 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)) = 59529.7139934 V(r_1,...,r_N) = 59529.7139934 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 -5.44318002e-01 -6.95025951e+00 -6.42188587e+00 | -5.44318002e-01 -6.95025951e+00 -6.42188587e+00 1 4.89298469e+03 -1.24482725e+03 -6.85792850e+03 | 4.89298469e+03 -1.24482725e+03 -6.85792850e+03 2 5.68198100e+00 -4.09473007e+00 -1.02828504e+01 | 5.68198100e+00 -4.09473007e+00 -1.02828504e+01 3 -3.70743148e+03 3.42977823e+03 -4.91999417e+03 | -3.70743148e+03 3.42977823e+03 -4.91999417e+03 4 -6.07866965e+03 -1.05099966e+04 -6.57257564e+03 | -6.07866965e+03 -1.05099966e+04 -6.57257564e+03 5 6.69582274e+03 1.01861599e+04 6.02315795e+03 | 6.69582274e+03 1.01861599e+04 6.02315795e+03 6 -5.03600101e+03 1.09218508e+03 6.84783277e+03 | -5.03600101e+03 1.09218508e+03 6.84783277e+03 7 6.92082071e+01 2.28056899e+02 -1.27139745e+02 | 6.92082071e+01 2.28056899e+02 -1.27139745e+02 8 -3.52923213e+04 -4.31007369e+04 -2.33212419e+04 | -3.52923213e+04 -4.31007369e+04 -2.33212419e+04 9 3.53721865e+04 4.29121583e+04 2.31704477e+04 | 3.53721865e+04 4.29121583e+04 2.31704477e+04 10 -4.87663404e+01 -8.73355182e+01 -1.71291450e+02 | -4.87663404e+01 -8.73355182e+01 -1.71291450e+02 11 2.32381911e+02 -2.56533271e+02 -3.90195332e+00 | 2.32381911e+02 -2.56533271e+02 -3.90195332e+00 12 -6.85041601e+02 -6.64273914e+02 -1.03585607e+03 | -6.85041601e+02 -6.64273914e+02 -1.03585607e+03 13 2.89592992e+04 -2.67292997e+04 -2.77522771e+04 | 2.89592992e+04 -2.67292997e+04 -2.77522771e+04 14 3.49880572e+03 -3.45433596e+03 5.09802362e+03 | 3.49880572e+03 -3.45433596e+03 5.09802362e+03 15 2.64335697e+02 -1.52565736e+02 -1.33238880e+01 | 2.64335697e+02 -1.52565736e+02 -1.33238880e+01 16 -5.52601883e+03 -4.54588065e+03 -4.62839747e+03 | -5.52601883e+03 -4.54588065e+03 -4.62839747e+03 17 4.84996643e+03 3.80084114e+03 4.96225363e+03 | 4.84996643e+03 3.80084114e+03 4.96225363e+03 18 6.31118497e+02 7.58756091e+02 -3.82245992e+02 | 6.31118497e+02 7.58756091e+02 -3.82245992e+02 19 -3.56420767e+03 8.47108656e+02 -2.03627230e+03 | -3.56420767e+03 8.47108656e+02 -2.03627230e+03 20 6.93145426e+01 -2.98070226e+01 4.98149144e+01 | 6.93145426e+01 -2.98070226e+01 4.98149144e+01 21 7.38571019e+01 9.69330123e+02 -2.03925979e+02 | 7.38571019e+01 9.69330123e+02 -2.03925979e+02 22 -1.28430748e+00 8.37477180e+00 1.62400189e+01 | -1.28430748e+00 8.37477180e+00 1.62400189e+01 23 -2.37569905e+01 9.47389503e+01 -5.22836247e+01 | -2.37569905e+01 9.47389503e+01 -5.22836247e+01 24 -1.39463267e+04 -2.65239967e+04 -2.06101813e+04 | -1.39463267e+04 -2.65239967e+04 -2.06101813e+04 25 1.40197093e+04 2.67629446e+04 2.05488344e+04 | 1.40197093e+04 2.67629446e+04 2.05488344e+04 26 -2.47143004e+02 -2.22730460e+02 -1.03634883e+02 | -2.47143004e+02 -2.22730460e+02 -1.03634883e+02 27 2.40024756e+02 2.18383198e+02 1.12058592e+02 | 2.40024756e+02 2.18383198e+02 1.12058592e+02 28 -1.81302892e+02 2.89817043e+02 1.91498923e+02 | -1.81302892e+02 2.89817043e+02 1.91498923e+02 29 2.74402951e+02 -4.17608961e+02 -6.11038145e+02 | 2.74402951e+02 -4.17608961e+02 -6.11038145e+02 30 3.54956542e+03 -8.62399602e+02 2.02047427e+03 | 3.54956542e+03 -8.62399602e+02 2.02047427e+03 31 -5.67202281e-01 1.60299813e+01 5.84931356e+00 | -5.67202281e-01 1.60299813e+01 5.84931356e+00 32 -6.60269221e+04 -5.54847167e+04 -6.70506639e+04 | -6.60269221e+04 -5.54847167e+04 -6.70506639e+04 33 7.00602071e+04 4.60740403e+04 6.30308102e+04 | 7.00602071e+04 4.60740403e+04 6.30308102e+04 34 -6.63506559e+02 3.64909625e+02 6.29426063e+02 | -6.63506559e+02 3.64909625e+02 6.29426063e+02 35 -2.97729308e+03 -7.31810295e+02 7.57471419e+03 | -2.97729308e+03 -7.31810295e+02 7.57471419e+03 36 -3.68755605e+04 -4.06169080e+04 -1.08717660e+05 | -3.68755605e+04 -4.06169080e+04 -1.08717660e+05 37 3.69953608e+04 4.05648632e+04 1.08775756e+05 | 3.69953608e+04 4.05648632e+04 1.08775756e+05 38 -4.13412976e+03 9.48133459e+03 3.94764542e+03 | -4.13412976e+03 9.48133459e+03 3.94764542e+03 39 -1.14510627e+02 -7.13280175e+01 1.33460921e+02 | -1.14510627e+02 -7.13280175e+01 1.33460921e+02 40 9.79606795e+01 -1.01580190e+02 5.14990511e+01 | 9.79606795e+01 -1.01580190e+02 5.14990511e+01 41 2.59806655e+03 -3.75653173e+03 -1.65200669e+03 | 2.59806655e+03 -3.75653173e+03 -1.65200669e+03 42 -2.82508644e+04 2.73844562e+04 2.88145793e+04 | -2.82508644e+04 2.73844562e+04 2.88145793e+04 43 1.24879940e+01 1.36843820e-01 -1.49749846e+01 | 1.24879940e+01 1.36843820e-01 -1.49749846e+01 44 -7.54584557e+03 -4.88408199e+03 -6.60340457e+03 | -7.54584557e+03 -4.88408199e+03 -6.60340457e+03 45 7.54562103e+03 4.88768861e+03 6.59855385e+03 | 7.54562103e+03 4.88768861e+03 6.59855385e+03 46 -2.57769120e+03 3.75699059e+03 1.68731234e+03 | -2.57769120e+03 3.75699059e+03 1.68731234e+03 47 -1.19009417e+03 -1.23085575e+03 4.52944718e+03 | -1.19009417e+03 -1.23085575e+03 4.52944718e+03 48 -4.89641420e+03 -9.91341167e+03 -7.63356576e+03 | -4.89641420e+03 -9.91341167e+03 -7.63356576e+03 49 2.32913042e+03 8.91877895e+03 9.30299941e+03 | 2.32913042e+03 8.91877895e+03 9.30299941e+03 50 2.38891077e+03 8.77437250e+02 -1.65448912e+03 | 2.38891077e+03 8.77437250e+02 -1.65448912e+03 51 -5.62510898e+03 3.94385817e+03 -4.92724361e+03 | -5.62510898e+03 3.94385817e+03 -4.92724361e+03 52 1.01600882e+02 7.44427961e+01 -1.31896793e+02 | 1.01600882e+02 7.44427961e+01 -1.31896793e+02 53 -6.89920305e+02 -9.94148519e+02 7.70615482e+02 | -6.89920305e+02 -9.94148519e+02 7.70615482e+02 54 -7.17519979e+03 -1.45273208e+04 -7.51486020e+03 | -7.17519979e+03 -1.45273208e+04 -7.51486020e+03 55 7.13439246e+03 1.46030632e+04 7.67565756e+03 | 7.13439246e+03 1.46030632e+04 7.67565756e+03 56 2.90498612e+03 -1.06199919e+02 -7.49852700e+03 | 2.90498612e+03 -1.06199919e+02 -7.49852700e+03 57 -2.11516249e+02 1.34937619e+01 -1.10476294e+02 | -2.11516249e+02 1.34937619e+01 -1.10476294e+02 58 -9.01249545e+03 -8.62045767e+03 -1.23103363e+04 | -9.01249545e+03 -8.62045767e+03 -1.23103363e+04 59 8.94191639e+03 9.26201689e+03 1.28677271e+04 | 8.94191639e+03 9.26201689e+03 1.28677271e+04 60 1.18597423e+03 1.00021090e+03 -4.32492794e+03 | 1.18597423e+03 1.00021090e+03 -4.32492794e+03 61 -6.90026310e+00 -8.31011153e-02 -7.84343455e+00 | -6.90026310e+00 -8.31011153e-02 -7.84343455e+00 62 6.31245149e+03 -2.96843294e+03 4.13368368e+03 | 6.31245149e+03 -2.96843294e+03 4.13368368e+03 63 5.62390713e+00 -1.14433814e+00 2.71717933e+00 | 5.62390713e+00 -1.14433814e+00 2.71717933e+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 = [63, 29, 21, 53, 51, 36, 7, 6, 47, 14, 37, 28, 45, 52, 9, 62, 24, 56, 26, 32, 25, 2, 58, 57, 16, 20, 18, 40, 11, 1, 34, 50, 19, 48, 30, 59, 5, 10, 55, 46, 27, 54, 49, 60, 61, 12, 39, 8, 33, 42, 31, 4, 13, 3, 41, 38, 17, 23, 22, 35, 43, 44, 15, 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)) = -213.482369619 V(r_1,...,r_N) = -213.482369619 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 1.25865818e+00 1.09803831e+00 8.06299324e-01 | 1.25865818e+00 1.09803831e+00 8.06299324e-01 1 2.14433338e+00 7.04771860e+00 -1.19646232e+01 | 2.14433338e+00 7.04771860e+00 -1.19646232e+01 2 -1.81239008e+00 -7.19343056e+00 1.43950131e+01 | -1.81239008e+00 -7.19343056e+00 1.43950131e+01 3 -3.72979158e+00 5.38629985e+00 1.60831551e+01 | -3.72979158e+00 5.38629985e+00 1.60831551e+01 4 -5.13932536e-01 1.10947684e+01 8.53287990e+00 | -5.13932536e-01 1.10947684e+01 8.53287990e+00 5 -1.49422741e-01 -8.04776569e+00 -8.43877234e+00 | -1.49422741e-01 -8.04776569e+00 -8.43877234e+00 6 1.82071171e+00 -1.91689991e-01 2.30789785e-01 | 1.82071171e+00 -1.91689991e-01 2.30789785e-01 7 6.88847544e+00 1.63969942e+01 -1.48265767e+01 | 6.88847544e+00 1.63969942e+01 -1.48265767e+01 8 8.06068381e-01 1.09087723e+00 1.32305330e+00 | 8.06068381e-01 1.09087723e+00 1.32305330e+00 9 2.11016869e+00 -3.00855581e+00 4.39759114e+00 | 2.11016869e+00 -3.00855581e+00 4.39759114e+00 10 -1.09356975e+00 -5.46593110e+00 8.32665197e+00 | -1.09356975e+00 -5.46593110e+00 8.32665197e+00 11 -2.28119482e+00 -1.23034646e+00 3.68271892e-01 | -2.28119482e+00 -1.23034646e+00 3.68271892e-01 12 -4.71205061e-01 1.21442273e+01 -1.07804219e+01 | -4.71205061e-01 1.21442273e+01 -1.07804219e+01 13 -2.87669380e+00 -1.60851064e-01 -8.68069824e-02 | -2.87669380e+00 -1.60851064e-01 -8.68069824e-02 14 -1.94650104e+00 2.13140636e+00 -5.98029464e-01 | -1.94650104e+00 2.13140636e+00 -5.98029464e-01 15 8.25648618e+00 -5.43074088e+00 9.45883140e+00 | 8.25648618e+00 -5.43074088e+00 9.45883140e+00 16 1.86584770e+00 1.11459746e+00 1.43472166e+00 | 1.86584770e+00 1.11459746e+00 1.43472166e+00 17 3.40693143e+00 3.67624421e+00 -2.70715606e+00 | 3.40693143e+00 3.67624421e+00 -2.70715606e+00 18 1.15618951e+00 -2.33701379e+00 7.63490158e+00 | 1.15618951e+00 -2.33701379e+00 7.63490158e+00 19 -3.32488809e+00 -1.18254563e+01 4.34132622e+00 | -3.32488809e+00 -1.18254563e+01 4.34132622e+00 20 3.61572957e+00 -8.92923992e+00 1.73123064e+00 | 3.61572957e+00 -8.92923992e+00 1.73123064e+00 21 -7.06710341e+00 -8.79973923e+00 -4.77226094e+00 | -7.06710341e+00 -8.79973923e+00 -4.77226094e+00 22 1.19489675e+01 5.92022671e+00 4.19840789e+00 | 1.19489675e+01 5.92022671e+00 4.19840789e+00 23 -1.02886418e+01 -7.60647019e+00 -4.62267069e+00 | -1.02886418e+01 -7.60647019e+00 -4.62267069e+00 24 -1.75366654e-01 -5.42950644e-02 2.98413828e+00 | -1.75366654e-01 -5.42950644e-02 2.98413828e+00 25 2.84548881e+00 2.49451424e+00 -7.56475745e-01 | 2.84548881e+00 2.49451424e+00 -7.56475745e-01 26 -8.02934748e-01 -2.48609256e+00 4.48412341e+00 | -8.02934748e-01 -2.48609256e+00 4.48412341e+00 27 -2.68717289e+00 -4.27042167e+00 2.61100486e+00 | -2.68717289e+00 -4.27042167e+00 2.61100486e+00 28 6.25925763e+00 1.23602510e+01 3.10687078e-01 | 6.25925763e+00 1.23602510e+01 3.10687078e-01 29 -1.10588620e+01 -1.04545802e+01 -2.03654857e+00 | -1.10588620e+01 -1.04545802e+01 -2.03654857e+00 30 -1.56700553e+00 5.32003123e+00 -6.97198880e+00 | -1.56700553e+00 5.32003123e+00 -6.97198880e+00 31 6.23821183e-01 -2.20460961e+00 1.36265256e+00 | 6.23821183e-01 -2.20460961e+00 1.36265256e+00 32 7.94657608e-01 9.89765599e-01 3.87710773e-01 | 7.94657608e-01 9.89765599e-01 3.87710773e-01 33 1.64901758e+00 4.30743132e+00 3.61632766e+00 | 1.64901758e+00 4.30743132e+00 3.61632766e+00 34 1.07543858e+00 -4.27595477e+00 6.87384012e+00 | 1.07543858e+00 -4.27595477e+00 6.87384012e+00 35 -3.35763198e+01 4.43187392e+01 -2.55102022e+01 | -3.35763198e+01 4.43187392e+01 -2.55102022e+01 36 -2.27076703e+00 4.59882630e+00 -4.61064779e-01 | -2.27076703e+00 4.59882630e+00 -4.61064779e-01 37 1.17479502e+00 1.56046074e+00 -5.64972819e+00 | 1.17479502e+00 1.56046074e+00 -5.64972819e+00 38 4.81736381e+00 -3.00832319e+00 -3.42998555e+00 | 4.81736381e+00 -3.00832319e+00 -3.42998555e+00 39 4.03819578e+00 5.42697828e+00 -1.41749000e+01 | 4.03819578e+00 5.42697828e+00 -1.41749000e+01 40 -6.20809830e-01 2.52179325e+00 7.49698953e-01 | -6.20809830e-01 2.52179325e+00 7.49698953e-01 41 -3.51620764e+00 1.37346438e+00 2.03581679e+00 | -3.51620764e+00 1.37346438e+00 2.03581679e+00 42 -4.84204552e+00 1.38004129e+01 -5.36042761e+00 | -4.84204552e+00 1.38004129e+01 -5.36042761e+00 43 -6.39465768e+00 -3.86458800e+00 -3.62432953e+00 | -6.39465768e+00 -3.86458800e+00 -3.62432953e+00 44 -3.44661057e+00 5.79446010e+00 -1.45268279e+00 | -3.44661057e+00 5.79446010e+00 -1.45268279e+00 45 -1.70754394e+00 -1.22485817e+00 -1.73555203e+00 | -1.70754394e+00 -1.22485817e+00 -1.73555203e+00 46 3.55406115e+01 -4.95369021e+01 2.75375415e+01 | 3.55406115e+01 -4.95369021e+01 2.75375415e+01 47 1.30631363e+01 2.19027931e+00 -1.33160915e+01 | 1.30631363e+01 2.19027931e+00 -1.33160915e+01 48 4.43736357e+00 -5.05067086e-01 -7.95448148e-01 | 4.43736357e+00 -5.05067086e-01 -7.95448148e-01 49 9.44916825e+00 4.36409432e+00 -1.14372295e+00 | 9.44916825e+00 4.36409432e+00 -1.14372295e+00 50 -6.96989581e+00 -6.55743631e+00 1.73843451e+00 | -6.96989581e+00 -6.55743631e+00 1.73843451e+00 51 5.75058318e+00 -1.35492206e+01 9.37598991e+00 | 5.75058318e+00 -1.35492206e+01 9.37598991e+00 52 -2.16419097e+00 -8.29350029e+00 9.85085519e+00 | -2.16419097e+00 -8.29350029e+00 9.85085519e+00 53 1.75482454e+00 2.17300043e+00 -3.92556689e+00 | 1.75482454e+00 2.17300043e+00 -3.92556689e+00 54 3.27859986e+00 6.37777048e+00 2.75743793e+00 | 3.27859986e+00 6.37777048e+00 2.75743793e+00 55 -1.78388040e+00 -9.56206785e+00 -7.57215838e+00 | -1.78388040e+00 -9.56206785e+00 -7.57215838e+00 56 2.14770671e+00 1.10818339e+00 2.16875802e-01 | 2.14770671e+00 1.10818339e+00 2.16875802e-01 57 -2.83531147e-01 -1.56226806e+00 -2.62914134e+00 | -2.83531147e-01 -1.56226806e+00 -2.62914134e+00 58 -4.98159011e-01 1.15570313e+01 6.52287424e+00 | -4.98159011e-01 1.15570313e+01 6.52287424e+00 59 -3.37933584e+00 -1.29574456e+01 -8.98481107e+00 | -3.37933584e+00 -1.29574456e+01 -8.98481107e+00 60 -1.13088932e+01 -4.15270799e-01 1.25800877e+01 | -1.13088932e+01 -4.15270799e-01 1.25800877e+01 61 -2.44554824e+00 -2.73835333e+00 -2.04599608e+00 | -2.44554824e+00 -2.73835333e+00 -2.04599608e+00 62 1.38195422e+00 1.34534250e+01 -1.12326653e+00 | 1.38195422e+00 1.34534250e+01 -1.12326653e+00 63 -8.30547865e+00 -5.44382523e+00 -7.76181501e+00 | -8.30547865e+00 -5.44382523e+00 -7.76181501e+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 = [28, 16, 10, 41, 5, 4, 30, 23, 39, 40, 2, 35, 37, 36, 27, 47, 1, 63, 43, 62, 21, 20, 42, 7, 54, 57, 48, 14, 0, 51, 6, 55, 61, 60, 45, 11, 13, 12, 59, 8, 9, 3, 22, 18, 49, 34, 56, 15, 26, 44, 52, 29, 50, 58, 24, 31, 46, 25, 53, 38, 33, 32, 19, 17] 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)) = 279820.1144 V(r_1,...,r_N) = 279820.1144 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 -1.12555949e+02 -5.78616486e+01 -1.83360862e+02 | -1.12555949e+02 -5.78616486e+01 -1.83360862e+02 1 -6.51067308e+05 6.48496327e+05 -8.32351940e+05 | -6.51067308e+05 6.48496327e+05 -8.32351940e+05 2 4.18329578e+01 5.65876102e+01 -8.27649935e+01 | 4.18329578e+01 5.65876102e+01 -8.27649935e+01 3 -2.06181899e+05 -1.01201835e+05 2.29076894e+05 | -2.06181899e+05 -1.01201835e+05 2.29076894e+05 4 6.53185653e+05 -6.50015356e+05 8.30663622e+05 | 6.53185653e+05 -6.50015356e+05 8.30663622e+05 5 -3.01419507e+04 2.74583377e+03 3.99926624e+03 | -3.01419507e+04 2.74583377e+03 3.99926624e+03 6 -2.09061730e+03 1.62347415e+03 1.66313087e+03 | -2.09061730e+03 1.62347415e+03 1.66313087e+03 7 5.64892715e+03 -1.81332232e+03 -7.20265968e+03 | 5.64892715e+03 -1.81332232e+03 -7.20265968e+03 8 -6.98163211e+02 -9.27576646e+02 -5.52831974e+02 | -6.98163211e+02 -9.27576646e+02 -5.52831974e+02 9 -7.32102205e+04 -5.20235653e+04 6.21871044e+04 | -7.32102205e+04 -5.20235653e+04 6.21871044e+04 10 7.06021126e+04 5.06869987e+04 -6.53772311e+04 | 7.06021126e+04 5.06869987e+04 -6.53772311e+04 11 3.10882787e+03 2.28325652e+03 3.09245821e+03 | 3.10882787e+03 2.28325652e+03 3.09245821e+03 12 3.00559799e+02 -1.02083847e+02 5.16674312e+02 | 3.00559799e+02 -1.02083847e+02 5.16674312e+02 13 4.24478570e+03 -5.06391263e+03 -3.69644052e+03 | 4.24478570e+03 -5.06391263e+03 -3.69644052e+03 14 1.53193827e+04 1.54103162e+04 -1.94441005e+04 | 1.53193827e+04 1.54103162e+04 -1.94441005e+04 15 -4.31475242e+02 9.42646000e+02 6.50369071e+01 | -4.31475242e+02 9.42646000e+02 6.50369071e+01 16 -1.59334561e+01 -6.73440914e+01 -3.00220194e+01 | -1.59334561e+01 -6.73440914e+01 -3.00220194e+01 17 -3.11866649e+05 5.44162750e+03 4.72225090e+04 | -3.11866649e+05 5.44162750e+03 4.72225090e+04 18 3.11961604e+05 -7.85581599e+03 -4.97880722e+04 | 3.11961604e+05 -7.85581599e+03 -4.97880722e+04 19 5.85995182e+02 2.47463439e+03 6.25133483e+02 | 5.85995182e+02 2.47463439e+03 6.25133483e+02 20 6.12395983e+01 3.69204985e+02 -8.07274815e+02 | 6.12395983e+01 3.69204985e+02 -8.07274815e+02 21 -2.26440511e+03 1.87672956e+02 -9.00991849e+02 | -2.26440511e+03 1.87672956e+02 -9.00991849e+02 22 -9.62966866e+02 1.84744811e+02 1.70936232e+03 | -9.62966866e+02 1.84744811e+02 1.70936232e+03 23 -2.73028452e+01 8.58245344e+02 -5.41448450e+02 | -2.73028452e+01 8.58245344e+02 -5.41448450e+02 24 2.04411830e+05 9.85222308e+04 -2.29617800e+05 | 2.04411830e+05 9.85222308e+04 -2.29617800e+05 25 1.55560037e+03 2.73229167e+03 2.33718965e+02 | 1.55560037e+03 2.73229167e+03 2.33718965e+02 26 -1.45267315e+04 -7.23071294e+04 -4.72280770e+04 | -1.45267315e+04 -7.23071294e+04 -4.72280770e+04 27 1.46278129e+04 7.23540381e+04 4.72202595e+04 | 1.46278129e+04 7.23540381e+04 4.72202595e+04 28 6.19823705e+01 -1.03623555e+02 2.16957528e+02 | 6.19823705e+01 -1.03623555e+02 2.16957528e+02 29 1.94732897e+02 -1.57482154e+02 1.86444075e+01 | 1.94732897e+02 -1.57482154e+02 1.86444075e+01 30 -4.72880148e+04 -2.81250089e+04 -3.51582286e+04 | -4.72880148e+04 -2.81250089e+04 -3.51582286e+04 31 4.74771551e+04 2.79880280e+04 3.53372275e+04 | 4.74771551e+04 2.79880280e+04 3.53372275e+04 32 -1.65965810e+02 -4.81187753e+02 -4.66211298e+02 | -1.65965810e+02 -4.81187753e+02 -4.66211298e+02 33 -1.68678493e+04 -2.02350935e+05 -1.32923220e+05 | -1.68678493e+04 -2.02350935e+05 -1.32923220e+05 34 1.84993406e+03 -2.28202614e+03 1.90012397e+03 | 1.84993406e+03 -2.28202614e+03 1.90012397e+03 35 -2.66958338e+03 3.09020911e+03 -5.77224245e+02 | -2.66958338e+03 3.09020911e+03 -5.77224245e+02 36 1.51715585e+03 -1.13864757e+03 7.88738046e+02 | 1.51715585e+03 -1.13864757e+03 7.88738046e+02 37 -7.52146389e-01 -2.76407183e+00 2.75886833e+00 | -7.52146389e-01 -2.76407183e+00 2.75886833e+00 38 1.54208937e+04 2.03561962e+05 1.32740728e+05 | 1.54208937e+04 2.03561962e+05 1.32740728e+05 39 -9.79492789e+01 5.89090780e+01 1.51637850e+02 | -9.79492789e+01 5.89090780e+01 1.51637850e+02 40 1.42707966e+04 -1.84925390e+04 1.50134783e+04 | 1.42707966e+04 -1.84925390e+04 1.50134783e+04 41 -6.20028449e+02 -2.47994093e+03 2.45284414e+03 | -6.20028449e+02 -2.47994093e+03 2.45284414e+03 42 -1.31899457e+03 5.67428820e+03 1.19025382e+03 | -1.31899457e+03 5.67428820e+03 1.19025382e+03 43 1.19081908e+02 1.16702552e+01 -3.59440384e+00 | 1.19081908e+02 1.16702552e+01 -3.59440384e+00 44 -2.30391151e+02 -1.29542682e+03 -1.02321342e+03 | -2.30391151e+02 -1.29542682e+03 -1.02321342e+03 45 2.88540850e+02 1.24561659e+03 1.06476631e+03 | 2.88540850e+02 1.24561659e+03 1.06476631e+03 46 1.23796960e+03 -2.00597917e+03 1.04999702e+03 | 1.23796960e+03 -2.00597917e+03 1.04999702e+03 47 -3.95917954e+03 -1.22642347e+04 9.38339935e+03 | -3.95917954e+03 -1.22642347e+04 9.38339935e+03 48 -7.80332256e+03 3.74137605e+03 5.88226138e+03 | -7.80332256e+03 3.74137605e+03 5.88226138e+03 49 -2.45783077e+03 6.02504668e+01 -2.00787703e+03 | -2.45783077e+03 6.02504668e+01 -2.00787703e+03 50 7.10168085e+02 -3.78737538e+02 -4.77491794e+02 | 7.10168085e+02 -3.78737538e+02 -4.77491794e+02 51 6.64203917e+01 2.03497959e+01 -2.44154310e+01 | 6.64203917e+01 2.03497959e+01 -2.44154310e+01 52 2.45959445e+03 -1.34362702e+03 1.32901480e+03 | 2.45959445e+03 -1.34362702e+03 1.32901480e+03 53 -5.98716080e+02 -2.43912744e+02 6.33430161e+02 | -5.98716080e+02 -2.43912744e+02 6.33430161e+02 54 -1.09610301e+03 5.78099358e+02 1.51876642e+03 | -1.09610301e+03 5.78099358e+02 1.51876642e+03 55 2.90742348e+02 3.28201103e+02 4.68759657e+01 | 2.90742348e+02 3.28201103e+02 4.68759657e+01 56 2.60751929e+02 -4.75499382e+03 -3.48093397e+03 | 2.60751929e+02 -4.75499382e+03 -3.48093397e+03 57 2.70440823e+03 4.50145959e+03 2.78297363e+03 | 2.70440823e+03 4.50145959e+03 2.78297363e+03 58 -6.06491990e+01 7.89036287e+01 -7.98931764e+01 | -6.06491990e+01 7.89036287e+01 -7.98931764e+01 59 9.86865216e+01 7.76435441e+01 1.10140364e+02 | 9.86865216e+01 7.76435441e+01 1.10140364e+02 60 2.97313001e+03 1.17998380e+04 -1.01442272e+04 | 2.97313001e+03 1.17998380e+04 -1.01442272e+04 61 9.76359880e+02 4.67135005e+02 8.66898325e+02 | 9.76359880e+02 4.67135005e+02 8.66898325e+02 62 1.98051487e+02 6.52896262e+02 1.38814124e+03 | 1.98051487e+02 6.52896262e+02 1.38814124e+03 63 7.88283654e-01 2.99021003e+01 2.63185092e+01 | 7.88283654e-01 2.99021003e+01 2.63185092e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [51, 8, 60, 34, 53, 49, 14, 57, 1, 37, 26, 56, 62, 36, 6, 48, 28, 41, 52, 44, 47, 63, 42, 29, 58, 46, 10, 55, 16, 23, 61, 38, 50, 35, 3, 33, 13, 9, 31, 54, 43, 17, 22, 40, 19, 59, 25, 20, 15, 5, 32, 0, 18, 4, 39, 27, 11, 7, 24, 45, 2, 30, 12, 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)) = 7874578.68644 V(r_1,...,r_N) = 7874578.68644 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 -2.69865267e+02 -2.23992612e+02 -2.43797501e+02 | -2.69865267e+02 -2.23992612e+02 -2.43797501e+02 1 -2.81566432e+03 -2.79407579e+03 7.32823478e+03 | -2.81566432e+03 -2.79407579e+03 7.32823478e+03 2 2.73270629e+03 3.66703398e+03 -8.55096915e+03 | 2.73270629e+03 3.66703398e+03 -8.55096915e+03 3 8.17985422e+05 -4.00047110e+06 -5.95237298e+05 | 8.17985422e+05 -4.00047110e+06 -5.95237298e+05 4 -4.06492965e+04 -3.44888855e+04 -7.90114675e+03 | -4.06492965e+04 -3.44888855e+04 -7.90114675e+03 5 5.03252572e+04 2.67864870e+04 2.13463883e+03 | 5.03252572e+04 2.67864870e+04 2.13463883e+03 6 -1.19035395e+03 -1.13647089e+03 -5.24006829e+02 | -1.19035395e+03 -1.13647089e+03 -5.24006829e+02 7 1.31588697e+07 -8.45186361e+06 -1.36520770e+07 | 1.31588697e+07 -8.45186361e+06 -1.36520770e+07 8 -3.36832394e+03 -1.20963699e+03 -5.03607566e+03 | -3.36832394e+03 -1.20963699e+03 -5.03607566e+03 9 -7.88282462e+04 3.64933526e+04 -4.73962939e+04 | -7.88282462e+04 3.64933526e+04 -4.73962939e+04 10 -2.39929133e+04 -9.00954718e+03 -2.38937360e+04 | -2.39929133e+04 -9.00954718e+03 -2.38937360e+04 11 2.45313753e+04 8.00446444e+03 2.32186750e+04 | 2.45313753e+04 8.00446444e+03 2.32186750e+04 12 5.95897917e+04 -6.54781322e+04 1.46049593e+04 | 5.95897917e+04 -6.54781322e+04 1.46049593e+04 13 2.73661440e+04 2.35455133e+04 3.29994312e+04 | 2.73661440e+04 2.35455133e+04 3.29994312e+04 14 -6.59719096e+03 3.89820050e+03 1.10415729e+03 | -6.59719096e+03 3.89820050e+03 1.10415729e+03 15 -1.91649763e+06 2.23049158e+06 -1.85488641e+06 | -1.91649763e+06 2.23049158e+06 -1.85488641e+06 16 -3.66173118e+01 2.84290807e+02 -1.09365330e+03 | -3.66173118e+01 2.84290807e+02 -1.09365330e+03 17 -5.67645586e+03 -1.11084720e+04 -6.77592223e+03 | -5.67645586e+03 -1.11084720e+04 -6.77592223e+03 18 -3.64892298e+04 -2.70464121e+04 -9.46220714e+03 | -3.64892298e+04 -2.70464121e+04 -9.46220714e+03 19 3.89351184e+04 2.88465474e+04 7.03487785e+03 | 3.89351184e+04 2.88465474e+04 7.03487785e+03 20 -8.20247035e+05 4.03662258e+06 -3.61984789e+05 | -8.20247035e+05 4.03662258e+06 -3.61984789e+05 21 9.46896504e+03 -3.83373168e+04 9.58522670e+05 | 9.46896504e+03 -3.83373168e+04 9.58522670e+05 22 -6.98333729e+03 9.91200160e+03 5.71644530e+03 | -6.98333729e+03 9.91200160e+03 5.71644530e+03 23 8.25326633e+02 2.76780641e+03 2.19834282e+03 | 8.25326633e+02 2.76780641e+03 2.19834282e+03 24 1.04480907e+03 3.57953312e+02 -1.34016574e+03 | 1.04480907e+03 3.57953312e+02 -1.34016574e+03 25 -1.79939940e+04 8.93810329e+03 -1.05283447e+04 | -1.79939940e+04 8.93810329e+03 -1.05283447e+04 26 -1.85604455e+04 -6.79097146e+03 -2.58581674e+04 | -1.85604455e+04 -6.79097146e+03 -2.58581674e+04 27 1.89193697e+04 7.42339322e+03 2.53078574e+04 | 1.89193697e+04 7.42339322e+03 2.53078574e+04 28 -9.36382504e+05 -8.57320037e+05 -1.64726772e+06 | -9.36382504e+05 -8.57320037e+05 -1.64726772e+06 29 9.54913050e+05 8.48335930e+05 1.65711281e+06 | 9.54913050e+05 8.48335930e+05 1.65711281e+06 30 -5.64179610e+06 -2.79971701e+07 -9.92075946e+06 | -5.64179610e+06 -2.79971701e+07 -9.92075946e+06 31 5.64135481e+06 2.79975757e+07 9.92152708e+06 | 5.64135481e+06 2.79975757e+07 9.92152708e+06 32 -1.20881027e+04 4.57759507e+03 1.86000518e+03 | -1.20881027e+04 4.57759507e+03 1.86000518e+03 33 1.97493535e+03 5.22392920e+02 4.54771745e+03 | 1.97493535e+03 5.22392920e+02 4.54771745e+03 34 1.46876503e+04 -1.12967601e+04 1.69306810e+04 | 1.46876503e+04 -1.12967601e+04 1.69306810e+04 35 1.33979246e+06 -8.94014731e+05 -7.19594183e+05 | 1.33979246e+06 -8.94014731e+05 -7.19594183e+05 36 -2.84582781e+03 -2.43955172e+03 -1.72368691e+03 | -2.84582781e+03 -2.43955172e+03 -1.72368691e+03 37 1.19346770e+03 1.68580736e+03 3.76247688e+03 | 1.19346770e+03 1.68580736e+03 3.76247688e+03 38 -8.63976023e+05 -1.55481283e+06 -8.99943173e+05 | -8.63976023e+05 -1.55481283e+06 -8.99943173e+05 39 8.63612824e+05 1.55508225e+06 9.00467278e+05 | 8.63612824e+05 1.55508225e+06 9.00467278e+05 40 1.53309315e+03 -3.48304986e+00 -1.97959329e+03 | 1.53309315e+03 -3.48304986e+00 -1.97959329e+03 41 4.28464492e+03 -2.50437014e+03 -5.52025489e+03 | 4.28464492e+03 -2.50437014e+03 -5.52025489e+03 42 1.92475940e+06 -2.22348886e+06 1.84450875e+06 | 1.92475940e+06 -2.22348886e+06 1.84450875e+06 43 6.99349126e+02 5.54556234e+02 4.94359247e+01 | 6.99349126e+02 5.54556234e+02 4.94359247e+01 44 1.35332667e+03 -1.29954412e+04 1.04785631e+04 | 1.35332667e+03 -1.29954412e+04 1.04785631e+04 45 2.72692611e+03 1.15076477e+03 1.10396038e+03 | 2.72692611e+03 1.15076477e+03 1.10396038e+03 46 -2.02946383e+04 -5.17147403e+03 -4.32277305e+03 | -2.02946383e+04 -5.17147403e+03 -4.32277305e+03 47 8.31394667e+03 1.02806956e+04 1.23628676e+04 | 8.31394667e+03 1.02806956e+04 1.23628676e+04 48 -1.31734595e+07 8.46371146e+06 1.36358534e+07 | -1.31734595e+07 8.46371146e+06 1.36358534e+07 49 8.19385994e+05 -4.50897951e+05 -6.97370944e+05 | 8.19385994e+05 -4.50897951e+05 -6.97370944e+05 50 3.49939099e+04 6.89016924e+03 -1.52190542e+04 | 3.49939099e+04 6.89016924e+03 -1.52190542e+04 51 1.07634975e+02 4.02722402e+02 7.85703535e+01 | 1.07634975e+02 4.02722402e+02 7.85703535e+01 52 -1.33933792e+06 8.93492584e+05 7.20983754e+05 | -1.33933792e+06 8.93492584e+05 7.20983754e+05 53 -2.70010368e+06 7.31624279e+05 1.46408871e+06 | -2.70010368e+06 7.31624279e+05 1.46408871e+06 54 -8.54673950e+05 4.43630295e+05 7.12308105e+05 | -8.54673950e+05 4.43630295e+05 7.12308105e+05 55 1.42522455e+02 1.75619998e+02 2.44210398e+02 | 1.42522455e+02 1.75619998e+02 2.44210398e+02 56 -2.07253289e+03 3.92885657e+03 1.52613847e+03 | -2.07253289e+03 3.92885657e+03 1.52613847e+03 57 -4.01953231e+06 5.66433469e+06 -7.57847492e+06 | -4.01953231e+06 5.66433469e+06 -7.57847492e+06 58 -2.36435343e+03 -1.02462642e+04 -3.53330714e+03 | -2.36435343e+03 -1.02462642e+04 -3.53330714e+03 59 4.48268043e+03 1.33547715e+04 1.59373117e+03 | 4.48268043e+03 1.33547715e+04 1.59373117e+03 60 4.03855075e+06 -5.67493293e+06 7.56803410e+06 | 4.03855075e+06 -5.67493293e+06 7.56803410e+06 61 2.98650674e+01 3.35039595e+01 1.57627722e+01 | 2.98650674e+01 3.35039595e+01 1.57627722e+01 62 2.67952980e+06 -7.22298997e+05 -1.45116003e+06 | 2.67952980e+06 -7.22298997e+05 -1.45116003e+06 63 1.07077074e+02 1.68486609e+02 5.06333774e+01 | 1.07077074e+02 1.68486609e+02 5.06333774e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [18, 8, 48, 40, 6, 39, 4, 22, 1, 51, 61, 55, 30, 56, 31, 63, 62, 24, 0, 41, 44, 26, 7, 52, 17, 47, 21, 53, 34, 42, 12, 14, 45, 43, 28, 57, 50, 46, 54, 5, 3, 19, 29, 33, 20, 32, 37, 25, 2, 60, 36, 9, 23, 27, 38, 11, 13, 35, 59, 58, 49, 10, 16, 15] 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)) = 2514774.28531 V(r_1,...,r_N) = 2514774.28531 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 -1.29307893e+03 -5.58829645e+02 -1.30850630e+03 | -1.29307893e+03 -5.58829645e+02 -1.30850630e+03 1 -2.45256484e+05 9.06258303e+04 -1.78283918e+05 | -2.45256484e+05 9.06258303e+04 -1.78283918e+05 2 -2.60258835e+05 -1.89204505e+04 -1.34587070e+05 | -2.60258835e+05 -1.89204505e+04 -1.34587070e+05 3 2.50258754e+05 3.68141970e+04 1.11509791e+05 | 2.50258754e+05 3.68141970e+04 1.11509791e+05 4 2.42717506e+05 -9.60872505e+04 1.67532115e+05 | 2.42717506e+05 -9.60872505e+04 1.67532115e+05 5 8.40442988e+03 -1.44931268e+04 9.48364679e+03 | 8.40442988e+03 -1.44931268e+04 9.48364679e+03 6 -4.49411177e+02 -2.51000995e+03 1.74817389e+03 | -4.49411177e+02 -2.51000995e+03 1.74817389e+03 7 1.10481268e+04 -1.05417386e+04 -1.92384024e+04 | 1.10481268e+04 -1.05417386e+04 -1.92384024e+04 8 -3.70949859e+02 -3.28346405e+02 -5.17317101e+02 | -3.70949859e+02 -3.28346405e+02 -5.17317101e+02 9 -1.34781113e+05 8.23460185e+04 -9.54718683e+04 | -1.34781113e+05 8.23460185e+04 -9.54718683e+04 10 7.93220810e+02 1.90846429e+03 -7.56335568e+03 | 7.93220810e+02 1.90846429e+03 -7.56335568e+03 11 9.95263771e+03 -7.03150562e+03 1.48218621e+03 | 9.95263771e+03 -7.03150562e+03 1.48218621e+03 12 1.32543639e+05 -8.96156544e+04 9.79064237e+04 | 1.32543639e+05 -8.96156544e+04 9.79064237e+04 13 2.43863975e+06 -1.98251121e+06 -3.36983203e+06 | 2.43863975e+06 -1.98251121e+06 -3.36983203e+06 14 1.15538109e+04 -1.87983925e+04 1.87448214e+04 | 1.15538109e+04 -1.87983925e+04 1.87448214e+04 15 8.61955985e+02 -2.58870619e+03 -5.47587225e+03 | 8.61955985e+02 -2.58870619e+03 -5.47587225e+03 16 -4.44801233e+03 -1.04378281e+03 -3.58078677e+03 | -4.44801233e+03 -1.04378281e+03 -3.58078677e+03 17 -1.32902680e+06 1.23780799e+06 -1.03181513e+06 | -1.32902680e+06 1.23780799e+06 -1.03181513e+06 18 6.15133029e+03 4.38196396e+03 -8.77085453e+03 | 6.15133029e+03 4.38196396e+03 -8.77085453e+03 19 -7.73294580e+02 1.08332987e+03 -4.27030147e+02 | -7.73294580e+02 1.08332987e+03 -4.27030147e+02 20 1.32507709e+06 -1.23414012e+06 1.04277322e+06 | 1.32507709e+06 -1.23414012e+06 1.04277322e+06 21 8.81888297e+02 -1.89039414e+03 1.75166446e+02 | 8.81888297e+02 -1.89039414e+03 1.75166446e+02 22 -7.50992844e+05 -4.32803624e+05 -3.81730904e+05 | -7.50992844e+05 -4.32803624e+05 -3.81730904e+05 23 7.50542656e+05 4.33271135e+05 3.81394394e+05 | 7.50542656e+05 4.33271135e+05 3.81394394e+05 24 -7.74269447e+04 -7.53200604e+04 -6.05155348e+04 | -7.74269447e+04 -7.53200604e+04 -6.05155348e+04 25 -3.59026036e+05 2.09942089e+05 -4.30579062e+05 | -3.59026036e+05 2.09942089e+05 -4.30579062e+05 26 -5.07857631e+03 5.77028082e+02 -8.06137015e+03 | -5.07857631e+03 5.77028082e+02 -8.06137015e+03 27 5.79975234e+03 1.26002951e+03 7.08150640e+03 | 5.79975234e+03 1.26002951e+03 7.08150640e+03 28 4.72726404e+05 -1.60827710e+05 4.05388482e+05 | 4.72726404e+05 -1.60827710e+05 4.05388482e+05 29 1.51410831e+04 2.93039817e+03 1.57298978e+04 | 1.51410831e+04 2.93039817e+03 1.57298978e+04 30 -6.28513808e+04 1.99047741e+04 6.18352624e+04 | -6.28513808e+04 1.99047741e+04 6.18352624e+04 31 7.16491758e+03 1.30651000e+04 8.34731237e+03 | 7.16491758e+03 1.30651000e+04 8.34731237e+03 32 -4.25932003e+03 -7.26775362e+03 -9.13588456e+03 | -4.25932003e+03 -7.26775362e+03 -9.13588456e+03 33 4.17130792e+03 3.82349802e+03 7.25816137e+03 | 4.17130792e+03 3.82349802e+03 7.25816137e+03 34 1.14532264e+03 5.94322629e+03 9.98065964e+03 | 1.14532264e+03 5.94322629e+03 9.98065964e+03 35 -1.54222596e+05 -1.68262888e+05 8.33795933e+04 | -1.54222596e+05 -1.68262888e+05 8.33795933e+04 36 -1.93300669e+05 -1.27355463e+05 -1.19605012e+05 | -1.93300669e+05 -1.27355463e+05 -1.19605012e+05 37 -1.52883530e+05 -5.11588378e+05 7.58746462e+05 | -1.52883530e+05 -5.11588378e+05 7.58746462e+05 38 -3.61645277e+06 -1.66792803e+06 -9.18249796e+06 | -3.61645277e+06 -1.66792803e+06 -9.18249796e+06 39 3.61433823e+06 1.66993166e+06 9.18518271e+06 | 3.61433823e+06 1.66993166e+06 9.18518271e+06 40 2.47676059e+02 -2.60880028e+03 -1.65391777e+03 | 2.47676059e+02 -2.60880028e+03 -1.65391777e+03 41 -8.90674883e+03 1.95665422e+03 5.69185006e+03 | -8.90674883e+03 1.95665422e+03 5.69185006e+03 42 -2.51400346e+06 1.86779289e+06 3.33013362e+06 | -2.51400346e+06 1.86779289e+06 3.33013362e+06 43 9.23835483e+04 1.11536112e+05 2.35517778e+04 | 9.23835483e+04 1.11536112e+05 2.35517778e+04 44 -1.06403907e+03 -4.68148293e+03 2.02100231e+03 | -1.06403907e+03 -4.68148293e+03 2.02100231e+03 45 2.03902766e+03 1.07872416e+03 8.58208887e+02 | 2.03902766e+03 1.07872416e+03 8.58208887e+02 46 3.44837466e+05 6.34755273e+05 -6.33726426e+05 | 3.44837466e+05 6.34755273e+05 -6.33726426e+05 47 7.69307368e+02 5.71444844e+02 1.94540278e+03 | 7.69307368e+02 5.71444844e+02 1.94540278e+03 48 -4.06114205e+05 -1.34077046e+05 -2.30597933e+05 | -4.06114205e+05 -1.34077046e+05 -2.30597933e+05 49 3.75371580e+05 1.43215347e+05 2.49267571e+05 | 3.75371580e+05 1.43215347e+05 2.49267571e+05 50 -5.04750219e+03 2.57285713e+02 -1.67693767e+04 | -5.04750219e+03 2.57285713e+02 -1.67693767e+04 51 -1.15142190e+05 5.79777869e+04 -4.86918432e+04 | -1.15142190e+05 5.79777869e+04 -4.86918432e+04 52 -1.98392295e+03 -2.64576866e+03 -2.67860262e+03 | -1.98392295e+03 -2.64576866e+03 -2.67860262e+03 53 2.27490907e+03 3.01190747e+03 4.44899352e+03 | 2.27490907e+03 3.01190747e+03 4.44899352e+03 54 -3.11064860e+02 3.61871641e+02 2.62504888e+02 | -3.11064860e+02 3.61871641e+02 2.62504888e+02 55 -9.27514010e+01 1.11273804e+02 7.43760911e+01 | -9.27514010e+01 1.11273804e+02 7.43760911e+01 56 1.48361212e+05 1.73370887e+05 -8.55415599e+04 | 1.48361212e+05 1.73370887e+05 -8.55415599e+04 57 -2.29539580e+04 -3.66919892e+04 3.93701914e+04 | -2.29539580e+04 -3.66919892e+04 3.93701914e+04 58 6.32671175e+03 2.52728650e+04 -4.75723169e+04 | 6.32671175e+03 2.52728650e+04 -4.75723169e+04 59 2.02466640e+04 1.56287835e+04 1.01172543e+04 | 2.02466640e+04 1.56287835e+04 1.01172543e+04 60 -3.07090765e+03 3.90060473e+03 1.02780808e+04 | -3.07090765e+03 3.90060473e+03 1.02780808e+04 61 2.69423286e+01 2.08101149e+01 3.45309404e+01 | 2.69423286e+01 2.08101149e+01 3.45309404e+01 62 1.08981949e+05 -5.75377035e+04 4.33663309e+04 | 1.08981949e+05 -5.75377035e+04 4.33663309e+04 63 2.00625829e+04 1.42189578e+04 1.91281807e+04 | 2.00625829e+04 1.42189578e+04 1.91281807e+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 = [44, 25, 36, 5, 47, 3, 13, 59, 57, 34, 61, 16, 27, 6, 33, 28, 11, 43, 23, 50, 54, 22, 21, 18, 62, 1, 40, 12, 15, 55, 42, 32, 31, 14, 9, 45, 2, 58, 53, 41, 26, 39, 30, 17, 0, 35, 60, 4, 52, 63, 19, 56, 48, 38, 20, 29, 51, 8, 37, 7, 46, 10, 24, 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)) = 188353.144931 V(r_1,...,r_N) = 188353.144931 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 -5.73869037e-01 -6.18404810e+00 1.03526731e+00 | -5.73869037e-01 -6.18404810e+00 1.03526731e+00 1 3.27148915e-01 4.36344711e+00 -1.38849303e+00 | 3.27148915e-01 4.36344711e+00 -1.38849303e+00 2 -6.47320054e-01 2.00582633e+00 -4.64192337e-01 | -6.47320054e-01 2.00582633e+00 -4.64192337e-01 3 -1.17699555e-01 8.12356711e-02 5.08524835e-01 | -1.17699555e-01 8.12356711e-02 5.08524835e-01 4 -1.26116399e+00 -1.63257389e+01 1.24146553e+01 | -1.26116399e+00 -1.63257389e+01 1.24146553e+01 5 1.27843824e+00 1.63535920e+01 -1.23993308e+01 | 1.27843824e+00 1.63535920e+01 -1.23993308e+01 6 8.00058023e-04 6.31502094e-03 3.41084876e-03 | 8.00058023e-04 6.31502094e-03 3.41084876e-03 7 -1.90707831e+06 -2.25918500e+06 -1.12630413e+06 | -1.90707831e+06 -2.25918500e+06 -1.12630413e+06 8 4.91910489e-04 1.66501712e-02 1.39189128e-02 | 4.91910489e-04 1.66501712e-02 1.39189128e-02 9 1.10140216e+01 -7.94438609e+00 -8.61669661e+00 | 1.10140216e+01 -7.94438609e+00 -8.61669661e+00 10 -2.67542656e-03 -7.34184246e-03 1.26091341e-02 | -2.67542656e-03 -7.34184246e-03 1.26091341e-02 11 6.51560082e-01 -2.09630372e-01 3.58136820e-01 | 6.51560082e-01 -2.09630372e-01 3.58136820e-01 12 -3.53661336e+01 -1.91298736e+01 6.50305098e+00 | -3.53661336e+01 -1.91298736e+01 6.50305098e+00 13 3.58007077e+01 1.88946210e+01 -6.46521379e+00 | 3.58007077e+01 1.88946210e+01 -6.46521379e+00 14 -1.12254796e+01 8.21375481e+00 8.57227798e+00 | -1.12254796e+01 8.21375481e+00 8.57227798e+00 15 2.14123355e-02 -9.21245770e-02 -3.34227771e-02 | 2.14123355e-02 -9.21245770e-02 -3.34227771e-02 16 -1.90702756e-01 6.49238623e-02 -3.47342642e-02 | -1.90702756e-01 6.49238623e-02 -3.47342642e-02 17 4.28684696e-03 1.25346219e-03 1.10501124e-02 | 4.28684696e-03 1.25346219e-03 1.10501124e-02 18 4.53719828e+03 2.67678539e+03 2.89729374e+03 | 4.53719828e+03 2.67678539e+03 2.89729374e+03 19 -4.53718827e+03 -2.67680529e+03 -2.89727598e+03 | -4.53718827e+03 -2.67680529e+03 -2.89727598e+03 20 1.05857319e+00 -2.21986829e-01 3.29207497e-01 | 1.05857319e+00 -2.21986829e-01 3.29207497e-01 21 6.64326965e+05 -9.37313379e+04 -1.42219019e+05 | 6.64326965e+05 -9.37313379e+04 -1.42219019e+05 22 5.11035224e-03 -2.48482318e-03 5.35331470e-03 | 5.11035224e-03 -2.48482318e-03 5.35331470e-03 23 -5.32535766e-01 1.68388147e-01 -3.04788707e-01 | -5.32535766e-01 1.68388147e-01 -3.04788707e-01 24 -6.53123276e-01 2.26685811e-01 -3.27725196e-01 | -6.53123276e-01 2.26685811e-01 -3.27725196e-01 25 -1.06695540e+05 3.78128086e+04 -4.44299909e+03 | -1.06695540e+05 3.78128086e+04 -4.44299909e+03 26 1.06709732e+05 -3.78105584e+04 4.42896018e+03 | 1.06709732e+05 -3.78105584e+04 4.42896018e+03 27 1.41706692e-03 1.10011077e-03 8.26014338e-04 | 1.41706692e-03 1.10011077e-03 8.26014338e-04 28 1.52995375e+05 -6.33602098e+05 5.87804763e+05 | 1.52995375e+05 -6.33602098e+05 5.87804763e+05 29 -1.51747086e-02 8.99244161e-03 -2.07392085e-03 | -1.51747086e-02 8.99244161e-03 -2.07392085e-03 30 -1.26273578e+02 4.50114426e+00 -1.24102998e+02 | -1.26273578e+02 4.50114426e+00 -1.24102998e+02 31 -1.52883309e+05 6.33595314e+05 -5.87666614e+05 | -1.52883309e+05 6.33595314e+05 -5.87666614e+05 32 -3.21476903e-04 1.64815825e-02 -1.11592951e-02 | -3.21476903e-04 1.64815825e-02 -1.11592951e-02 33 -3.16594142e+01 1.04993715e+01 -1.12569673e+01 | -3.16594142e+01 1.04993715e+01 -1.12569673e+01 34 3.25187202e+01 -1.02872396e+01 1.08824211e+01 | 3.25187202e+01 -1.02872396e+01 1.08824211e+01 35 -6.18797799e+03 4.41754717e+03 4.81739743e+03 | -6.18797799e+03 4.41754717e+03 4.81739743e+03 36 -1.03457487e-02 -1.07785809e-01 -4.15555123e-02 | -1.03457487e-02 -1.07785809e-01 -4.15555123e-02 37 1.03778839e-02 1.31366216e-01 1.73973904e-02 | 1.03778839e-02 1.31366216e-01 1.73973904e-02 38 -8.30615786e-01 -2.22681743e-01 3.58264996e-01 | -8.30615786e-01 -2.22681743e-01 3.58264996e-01 39 -2.30648647e+00 -6.49083993e-01 2.05075098e-01 | -2.30648647e+00 -6.49083993e-01 2.05075098e-01 40 -9.61819268e-02 -1.28459521e-01 5.40400640e-02 | -9.61819268e-02 -1.28459521e-01 5.40400640e-02 41 -4.72318034e+01 2.52008671e+01 -3.49915543e+01 | -4.72318034e+01 2.52008671e+01 -3.49915543e+01 42 4.97020730e-02 3.28443025e-02 -4.83028222e-02 | 4.97020730e-02 3.28443025e-02 -4.83028222e-02 43 1.62822941e+06 -1.68244588e+06 1.59317897e+06 | 1.62822941e+06 -1.68244588e+06 1.59317897e+06 44 4.22545528e+01 -2.76058767e+01 2.90280386e+01 | 4.22545528e+01 -2.76058767e+01 2.90280386e+01 45 4.91471754e+00 2.40657852e+00 6.00080140e+00 | 4.91471754e+00 2.40657852e+00 6.00080140e+00 46 6.18797797e+03 -4.41757134e+03 -4.81742875e+03 | 6.18797797e+03 -4.41757134e+03 -4.81742875e+03 47 -4.32834097e-03 -1.42877771e-03 -1.15775637e-02 | -4.32834097e-03 -1.42877771e-03 -1.15775637e-02 48 1.90707833e+06 2.25918502e+06 1.12630413e+06 | 1.90707833e+06 2.25918502e+06 1.12630413e+06 49 3.19458884e-01 -1.43864887e-01 4.71422740e-01 | 3.19458884e-01 -1.43864887e-01 4.71422740e-01 50 -6.64326743e+05 9.37312844e+04 1.42218858e+05 | -6.64326743e+05 9.37312844e+04 1.42218858e+05 51 -1.27897057e-02 3.48317473e-02 -7.37198553e-02 | -1.27897057e-02 3.48317473e-02 -7.37198553e-02 52 1.28053742e+00 7.42886925e-01 -6.97979592e-01 | 1.28053742e+00 7.42886925e-01 -6.97979592e-01 53 1.04641086e+00 -1.99636668e-01 5.45860614e-01 | 1.04641086e+00 -1.99636668e-01 5.45860614e-01 54 -2.21109683e-01 -1.04728991e+00 -1.20489394e-01 | -2.21109683e-01 -1.04728991e+00 -1.20489394e-01 55 2.24372762e-01 1.16341901e+00 5.98029273e-02 | 2.24372762e-01 1.16341901e+00 5.98029273e-02 56 -2.34390594e-02 6.31503132e-02 2.72249515e-02 | -2.34390594e-02 6.31503132e-02 2.72249515e-02 57 -1.50536087e-01 3.89938995e-02 1.66820670e-02 | -1.50536087e-01 3.89938995e-02 1.66820670e-02 58 1.48415203e-01 -1.30548874e-01 -2.47854899e-02 | 1.48415203e-01 -1.30548874e-01 -2.47854899e-02 59 -1.58634914e-02 9.30328724e-02 1.32123175e-02 | -1.58634914e-02 9.30328724e-02 1.32123175e-02 60 -1.62822973e+06 1.68244567e+06 -1.59317955e+06 | -1.62822973e+06 1.68244567e+06 -1.59317955e+06 61 2.91063261e-01 2.01027120e-01 5.65693501e-01 | 2.91063261e-01 2.01027120e-01 5.65693501e-01 62 1.02304840e-02 -5.34285943e-02 6.56529594e-02 | 1.02304840e-02 -5.34285943e-02 6.56529594e-02 63 -3.74270677e-03 -9.43426454e-03 -1.59412302e-02 | -3.74270677e-03 -9.43426454e-03 -1.59412302e-02 ------------------------------------------------------------------------------------------------------------------------- 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 = [30, 17, 12, 4, 3, 60, 18, 36, 24, 58, 53, 29, 2, 47, 44, 32, 22, 1, 6, 51, 39, 42, 16, 35, 8, 38, 27, 26, 31, 11, 0, 28, 15, 50, 56, 23, 7, 62, 25, 20, 48, 49, 21, 54, 14, 55, 59, 13, 40, 41, 33, 19, 57, 10, 43, 45, 34, 52, 9, 46, 5, 63, 37, 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)) = 216059.19726 V(r_1,...,r_N) = 216059.19726 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 -6.86630116e+01 -4.02297425e+01 -4.04913653e+01 | -6.86630116e+01 -4.02297425e+01 -4.04913653e+01 1 7.23013419e+01 4.95201123e+00 3.18731218e+01 | 7.23013419e+01 4.95201123e+00 3.18731218e+01 2 1.35151595e+01 3.39343704e+01 -8.89230038e+01 | 1.35151595e+01 3.39343704e+01 -8.89230038e+01 3 -2.26780463e+01 3.59264789e+01 -3.08630617e+01 | -2.26780463e+01 3.59264789e+01 -3.08630617e+01 4 2.32343617e+01 -5.16272118e+01 4.80755865e+01 | 2.32343617e+01 -5.16272118e+01 4.80755865e+01 5 2.20060992e+03 -3.52348612e+03 -4.96831439e+03 | 2.20060992e+03 -3.52348612e+03 -4.96831439e+03 6 -4.58170250e+01 3.39434864e+01 3.90031288e+01 | -4.58170250e+01 3.39434864e+01 3.90031288e+01 7 3.65182436e+04 -1.03054116e+05 7.89863216e+04 | 3.65182436e+04 -1.03054116e+05 7.89863216e+04 8 -2.39612471e-01 7.42050213e-01 7.27331538e-01 | -2.39612471e-01 7.42050213e-01 7.27331538e-01 9 -2.31255458e+02 3.14772896e+02 -2.75411726e+02 | -2.31255458e+02 3.14772896e+02 -2.75411726e+02 10 4.90845001e+00 2.05544374e+00 -6.64663115e+00 | 4.90845001e+00 2.05544374e+00 -6.64663115e+00 11 -4.78787051e+03 -5.43880134e+04 -5.33121890e+04 | -4.78787051e+03 -5.43880134e+04 -5.33121890e+04 12 -3.18250254e+03 -1.92588147e+03 -1.01313067e+03 | -3.18250254e+03 -1.92588147e+03 -1.01313067e+03 13 3.40957846e+03 1.60859467e+03 1.29449064e+03 | 3.40957846e+03 1.60859467e+03 1.29449064e+03 14 9.93435959e+01 -5.34320391e+01 -4.63058676e+01 | 9.93435959e+01 -5.34320391e+01 -4.63058676e+01 15 -1.38925586e+02 1.43896318e+02 -1.22986390e+01 | -1.38925586e+02 1.43896318e+02 -1.22986390e+01 16 7.47765390e-01 -1.84949775e-01 7.59215993e-01 | 7.47765390e-01 -1.84949775e-01 7.59215993e-01 17 3.72772427e+01 2.20846424e+02 -1.65758979e+02 | 3.72772427e+01 2.20846424e+02 -1.65758979e+02 18 -1.88228294e+01 -1.04301577e+01 -2.11293038e+01 | -1.88228294e+01 -1.04301577e+01 -2.11293038e+01 19 1.14766010e+01 1.97227668e+01 1.27924979e+01 | 1.14766010e+01 1.97227668e+01 1.27924979e+01 20 -3.65233304e+04 1.02829965e+05 -7.88402969e+04 | -3.65233304e+04 1.02829965e+05 -7.88402969e+04 21 -2.88926619e+03 5.04003735e+03 -6.86720446e+03 | -2.88926619e+03 5.04003735e+03 -6.86720446e+03 22 -1.01049649e+06 -1.84146857e+06 -1.17765068e+06 | -1.01049649e+06 -1.84146857e+06 -1.17765068e+06 23 1.01048270e+06 1.84148004e+06 1.17766318e+06 | 1.01048270e+06 1.84148004e+06 1.17766318e+06 24 1.18912773e+01 4.81317828e+00 -3.24304197e+01 | 1.18912773e+01 4.81317828e+00 -3.24304197e+01 25 1.33514045e+04 -1.07879321e+04 -9.80444465e+03 | 1.33514045e+04 -1.07879321e+04 -9.80444465e+03 26 1.82668290e+02 6.79141512e+01 -1.11053668e+02 | 1.82668290e+02 6.79141512e+01 -1.11053668e+02 27 5.13051486e+00 1.03293674e+01 6.26007179e+00 | 5.13051486e+00 1.03293674e+01 6.26007179e+00 28 4.78546795e+03 5.43809141e+04 5.33051877e+04 | 4.78546795e+03 5.43809141e+04 5.33051877e+04 29 9.14919679e+02 -1.23596502e+03 -2.31505826e+02 | 9.14919679e+02 -1.23596502e+03 -2.31505826e+02 30 -1.34630518e+04 1.07665350e+04 9.84960910e+03 | -1.34630518e+04 1.07665350e+04 9.84960910e+03 31 -5.39725206e+01 7.08095521e+01 -2.26204841e+01 | -5.39725206e+01 7.08095521e+01 -2.26204841e+01 32 -3.85154378e+03 -6.99996096e+03 -4.24363843e+03 | -3.85154378e+03 -6.99996096e+03 -4.24363843e+03 33 3.82070625e+03 7.03454705e+03 4.18062346e+03 | 3.82070625e+03 7.03454705e+03 4.18062346e+03 34 -3.52690613e+03 2.50827253e+03 4.78242913e+03 | -3.52690613e+03 2.50827253e+03 4.78242913e+03 35 1.18927730e+03 8.06905591e+02 3.86506438e+02 | 1.18927730e+03 8.06905591e+02 3.86506438e+02 36 1.33883685e+01 -4.87847484e+01 7.29496188e+01 | 1.33883685e+01 -4.87847484e+01 7.29496188e+01 37 -3.42957021e+01 -2.50917985e+01 2.88945124e+01 | -3.42957021e+01 -2.50917985e+01 2.88945124e+01 38 -2.37895074e+03 -8.54305794e+02 -7.21722432e+02 | -2.37895074e+03 -8.54305794e+02 -7.21722432e+02 39 4.46761032e+02 -1.12412262e+03 1.97279393e+03 | 4.46761032e+02 -1.12412262e+03 1.97279393e+03 40 -2.01294977e+01 -3.74832419e+01 -3.15181646e+01 | -2.01294977e+01 -3.74832419e+01 -3.15181646e+01 41 -8.61885661e+01 1.12107148e+02 -2.32428250e+01 | -8.61885661e+01 1.12107148e+02 -2.32428250e+01 42 1.69592517e+02 -1.11800772e+02 -7.64340530e+00 | 1.69592517e+02 -1.11800772e+02 -7.64340530e+00 43 2.19120414e+02 -2.15799163e+02 -2.06510589e+02 | 2.19120414e+02 -2.15799163e+02 -2.06510589e+02 44 -9.53446074e+01 -3.59721407e+02 -5.97771129e+02 | -9.53446074e+01 -3.59721407e+02 -5.97771129e+02 45 1.98033135e+02 2.63267249e+02 6.67940293e+02 | 1.98033135e+02 2.63267249e+02 6.67940293e+02 46 -2.43042296e+01 -2.51121838e+01 -5.14965476e+01 | -2.43042296e+01 -2.51121838e+01 -5.14965476e+01 47 -5.04442914e+00 1.40594880e+01 6.87289830e+01 | -5.04442914e+00 1.40594880e+01 6.87289830e+01 48 -9.05962220e+01 -3.14578650e+01 -1.15954351e+02 | -9.05962220e+01 -3.14578650e+01 -1.15954351e+02 49 2.62518164e+03 -1.78613392e+03 -1.50402150e+03 | 2.62518164e+03 -1.78613392e+03 -1.50402150e+03 50 -2.58578985e+02 5.26146539e+00 -1.42978972e+01 | -2.58578985e+02 5.26146539e+00 -1.42978972e+01 51 2.79120838e+02 9.70266161e+01 -3.03036342e+01 | 2.79120838e+02 9.70266161e+01 -3.03036342e+01 52 1.94385194e+03 1.95584614e+03 -1.23650583e+03 | 1.94385194e+03 1.95584614e+03 -1.23650583e+03 53 -1.53814283e+00 -1.55974440e+00 1.69839874e+00 | -1.53814283e+00 -1.55974440e+00 1.69839874e+00 54 -2.62084362e+03 1.71634507e+03 1.59663915e+03 | -2.62084362e+03 1.71634507e+03 1.59663915e+03 55 3.40869592e+01 3.39321176e+01 4.12133427e+01 | 3.40869592e+01 3.39321176e+01 4.12133427e+01 56 2.86991486e+03 -4.87465470e+03 6.84469920e+03 | 2.86991486e+03 -4.87465470e+03 6.84469920e+03 57 -1.85774743e+01 -1.33956678e+02 1.61711009e+02 | -1.85774743e+01 -1.33956678e+02 1.61711009e+02 58 -8.03910688e+02 1.29991992e+03 1.85097551e+01 | -8.03910688e+02 1.29991992e+03 1.85097551e+01 59 -6.14406134e-01 -4.36689470e-01 4.35849728e-02 | -6.14406134e-01 -4.36689470e-01 4.35849728e-02 60 -1.50636309e+02 2.22404316e+02 2.06105014e+02 | -1.50636309e+02 2.22404316e+02 2.06105014e+02 61 2.91907378e+00 -2.72927682e-01 -4.95437314e-01 | 2.91907378e+00 -2.72927682e-01 -4.95437314e-01 62 -4.43059529e+01 2.89031503e+01 5.63701432e+01 | -4.43059529e+01 2.89031503e+01 5.63701432e+01 63 -2.18241799e+00 9.75919285e-01 6.95095749e-01 | -2.18241799e+00 9.75919285e-01 6.95095749e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [45, 63, 36, 6, 20, 23, 3, 34, 61, 32, 42, 57, 56, 50, 58, 47, 21, 43, 37, 44, 4, 16, 41, 5, 54, 60, 30, 31, 29, 28, 26, 27, 9, 53, 7, 49, 2, 18, 59, 40, 39, 22, 10, 17, 19, 0, 62, 15, 51, 35, 13, 48, 55, 33, 24, 52, 12, 11, 14, 38, 25, 8, 46, 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)) = 36424.5087944 V(r_1,...,r_N) = 36424.5087944 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 -7.09463180e+02 -5.21162483e+02 -2.54329252e+02 | -7.09463180e+02 -5.21162483e+02 -2.54329252e+02 1 -5.29814838e+03 3.24003158e+02 -5.91110061e+03 | -5.29814838e+03 3.24003158e+02 -5.91110061e+03 2 -2.99576544e+00 -5.24212426e+00 -2.63158175e+00 | -2.99576544e+00 -5.24212426e+00 -2.63158175e+00 3 -1.06546296e+02 2.40164379e+02 -1.89115344e+02 | -1.06546296e+02 2.40164379e+02 -1.89115344e+02 4 5.99295983e+03 1.99247893e+02 6.15697944e+03 | 5.99295983e+03 1.99247893e+02 6.15697944e+03 5 -1.19093705e+04 -5.73489960e+03 8.57869155e+03 | -1.19093705e+04 -5.73489960e+03 8.57869155e+03 6 5.42985544e-01 -7.31725234e+00 -4.69893481e+00 | 5.42985544e-01 -7.31725234e+00 -4.69893481e+00 7 -3.22789511e+02 -4.39800984e+02 3.98750338e+02 | -3.22789511e+02 -4.39800984e+02 3.98750338e+02 8 -5.06889838e+00 1.65436632e+00 5.12997375e-01 | -5.06889838e+00 1.65436632e+00 5.12997375e-01 9 7.36826802e+02 -2.27264816e+02 -5.60917095e+02 | 7.36826802e+02 -2.27264816e+02 -5.60917095e+02 10 -5.04653562e+00 -5.93155630e+00 -8.08166806e-01 | -5.04653562e+00 -5.93155630e+00 -8.08166806e-01 11 3.75596450e+01 -1.68019414e+01 -3.63112926e+01 | 3.75596450e+01 -1.68019414e+01 -3.63112926e+01 12 -7.96929546e+01 -2.43552276e+02 -2.08659466e+02 | -7.96929546e+01 -2.43552276e+02 -2.08659466e+02 13 5.96373100e+02 -5.62597929e+02 -5.95690074e+02 | 5.96373100e+02 -5.62597929e+02 -5.95690074e+02 14 9.63954526e+03 1.01808403e+04 -1.07683409e+04 | 9.63954526e+03 1.01808403e+04 -1.07683409e+04 15 3.55354493e+01 6.13606717e+01 4.54033689e+01 | 3.55354493e+01 6.13606717e+01 4.54033689e+01 16 3.39341077e+00 -2.09142929e-01 4.13716965e+00 | 3.39341077e+00 -2.09142929e-01 4.13716965e+00 17 -3.83026670e+03 7.99815707e+03 -6.75876016e+03 | -3.83026670e+03 7.99815707e+03 -6.75876016e+03 18 -2.52759534e-01 -1.45253508e+01 -7.55985362e+00 | -2.52759534e-01 -1.45253508e+01 -7.55985362e+00 19 3.74094981e+01 2.30546293e+01 -2.19666727e+01 | 3.74094981e+01 2.30546293e+01 -2.19666727e+01 20 4.12474863e+03 -7.57452971e+03 6.33100657e+03 | 4.12474863e+03 -7.57452971e+03 6.33100657e+03 21 -3.34245870e+04 4.21373875e+04 -4.09491974e+04 | -3.34245870e+04 4.21373875e+04 -4.09491974e+04 22 -1.55157948e+01 -4.54824155e+00 -1.10350423e+00 | -1.55157948e+01 -4.54824155e+00 -1.10350423e+00 23 -1.19236660e+01 -7.10204339e+00 4.48638779e+01 | -1.19236660e+01 -7.10204339e+00 4.48638779e+01 24 1.44650439e+00 9.12235138e+00 -3.03425414e+00 | 1.44650439e+00 9.12235138e+00 -3.03425414e+00 25 -1.70595705e+02 -2.52650490e+02 1.34650869e+02 | -1.70595705e+02 -2.52650490e+02 1.34650869e+02 26 -5.38676535e+03 -5.16898072e+03 -4.20165970e+03 | -5.38676535e+03 -5.16898072e+03 -4.20165970e+03 27 5.55630858e+03 5.41841518e+03 4.06861760e+03 | 5.55630858e+03 5.41841518e+03 4.06861760e+03 28 -4.34239095e+02 -7.52045717e+02 -4.36167116e+02 | -4.34239095e+02 -7.52045717e+02 -4.36167116e+02 29 3.92703275e+02 7.74401630e+02 4.79540369e+02 | 3.92703275e+02 7.74401630e+02 4.79540369e+02 30 5.01863233e+01 3.15783994e+01 -3.65240171e+01 | 5.01863233e+01 3.15783994e+01 -3.65240171e+01 31 -3.17995718e+01 3.99375289e+01 -3.30727598e+01 | -3.17995718e+01 3.99375289e+01 -3.30727598e+01 32 2.79260647e+00 3.14772070e+00 -1.47325059e-01 | 2.79260647e+00 3.14772070e+00 -1.47325059e-01 33 -3.19174733e+02 -1.53957493e+03 4.11885668e+01 | -3.19174733e+02 -1.53957493e+03 4.11885668e+01 34 6.81349851e-01 -1.69423566e+00 -1.09196265e+01 | 6.81349851e-01 -1.69423566e+00 -1.09196265e+01 35 -1.67370373e+02 1.28242350e+02 -6.90426050e+01 | -1.67370373e+02 1.28242350e+02 -6.90426050e+01 36 5.55754654e+03 -5.79586133e+03 -7.07494260e+02 | 5.55754654e+03 -5.79586133e+03 -7.07494260e+02 37 -2.34768027e+01 -1.05941562e+01 2.59767307e+01 | -2.34768027e+01 -1.05941562e+01 2.59767307e+01 38 -5.24001595e+03 7.33497440e+03 6.58263804e+02 | -5.24001595e+03 7.33497440e+03 6.58263804e+02 39 -1.59647900e+02 -9.34833160e+01 3.65295982e+01 | -1.59647900e+02 -9.34833160e+01 3.65295982e+01 40 1.37391081e+03 -4.45862106e+03 2.77693837e+03 | 1.37391081e+03 -4.45862106e+03 2.77693837e+03 41 1.48741660e+02 5.27601679e+01 1.17686345e+02 | 1.48741660e+02 5.27601679e+01 1.17686345e+02 42 -4.26445387e+02 7.13593117e+02 8.41998382e+02 | -4.26445387e+02 7.13593117e+02 8.41998382e+02 43 2.28208730e+00 -6.36322815e+00 -9.08560639e-01 | 2.28208730e+00 -6.36322815e+00 -9.08560639e-01 44 -1.76380266e-01 3.93373646e+00 -1.23299489e+00 | -1.76380266e-01 3.93373646e+00 -1.23299489e+00 45 -1.89988027e+00 2.04841404e+00 -3.59313912e+00 | -1.89988027e+00 2.04841404e+00 -3.59313912e+00 46 1.88892562e+02 -1.16491756e+02 3.80098653e+01 | 1.88892562e+02 -1.16491756e+02 3.80098653e+01 47 -1.33450199e+01 -1.37793676e+01 4.01535441e+01 | -1.33450199e+01 -1.37793676e+01 4.01535441e+01 48 -7.10791799e-01 -2.93186909e-01 4.12737974e+00 | -7.10791799e-01 -2.93186909e-01 4.12737974e+00 49 1.63805670e+01 -4.45407820e+01 -5.50281930e+00 | 1.63805670e+01 -4.45407820e+01 -5.50281930e+00 50 -5.53313299e+03 -6.50465292e+03 -3.82814679e+03 | -5.53313299e+03 -6.50465292e+03 -3.82814679e+03 51 5.55697147e+03 6.51549118e+03 3.80483667e+03 | 5.55697147e+03 6.51549118e+03 3.80483667e+03 52 -2.84499460e+04 -2.63247695e+04 -2.01359853e+04 | -2.84499460e+04 -2.63247695e+04 -2.01359853e+04 53 1.62742131e+04 6.59303754e+03 3.27948930e+04 | 1.62742131e+04 6.59303754e+03 3.27948930e+04 54 -4.76123560e+01 6.56793905e+00 2.41392259e+01 | -4.76123560e+01 6.56793905e+00 2.41392259e+01 55 1.93995198e+01 1.21550071e+01 3.07219018e+00 | 1.93995198e+01 1.21550071e+01 3.07219018e+00 56 3.33953187e+04 -4.21743487e+04 4.09994296e+04 | 3.33953187e+04 -4.21743487e+04 4.09994296e+04 57 -4.00875982e+00 4.54716082e+00 -5.44619654e+00 | -4.00875982e+00 4.54716082e+00 -5.44619654e+00 58 -8.26869459e+04 -4.76406701e+04 -7.81880582e+04 | -8.26869459e+04 -4.76406701e+04 -7.81880582e+04 59 8.27276021e+04 4.76078437e+04 7.82337431e+04 | 8.27276021e+04 4.76078437e+04 7.82337431e+04 60 1.89020744e+01 2.26896082e+01 -3.20449364e+01 | 1.89020744e+01 2.26896082e+01 -3.20449364e+01 61 -3.63065538e+00 -8.09574316e-01 -4.29816711e+00 | -3.63065538e+00 -8.09574316e-01 -4.29816711e+00 62 1.23342597e+04 1.98278307e+04 -1.27079067e+04 | 1.23342597e+04 1.98278307e+04 -1.27079067e+04 63 -8.26698782e-01 -2.47736390e+00 -1.76474062e+00 | -8.26698782e-01 -2.47736390e+00 -1.76474062e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [33, 54, 27, 49, 7, 39, 21, 4, 62, 61, 51, 43, 26, 63, 42, 24, 23, 55, 19, 18, 32, 6, 58, 16, 15, 38, 12, 2, 56, 44, 45, 40, 20, 0, 36, 41, 34, 53, 25, 5, 31, 35, 14, 11, 29, 30, 47, 46, 60, 3, 52, 10, 50, 37, 1, 17, 28, 59, 22, 57, 48, 9, 8, 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)) = 342482.049004 V(r_1,...,r_N) = 342482.049004 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 -1.31762499e+03 -1.56881246e+03 -1.10808381e+03 | -1.31762499e+03 -1.56881246e+03 -1.10808381e+03 1 1.68037689e+03 1.06770800e+03 2.07572102e+02 | 1.68037689e+03 1.06770800e+03 2.07572102e+02 2 -5.13029892e+02 -1.57955841e+03 -1.60576736e+03 | -5.13029892e+02 -1.57955841e+03 -1.60576736e+03 3 1.81433068e+05 -2.07723682e+05 -2.31778271e+05 | 1.81433068e+05 -2.07723682e+05 -2.31778271e+05 4 2.50521394e+01 -4.80712655e+01 1.52605121e+01 | 2.50521394e+01 -4.80712655e+01 1.52605121e+01 5 5.82701541e+03 -4.37448360e+03 1.50451444e+03 | 5.82701541e+03 -4.37448360e+03 1.50451444e+03 6 -4.76638072e+03 -6.67816562e+02 7.51875988e+01 | -4.76638072e+03 -6.67816562e+02 7.51875988e+01 7 -1.60100252e+03 5.38326351e+03 -8.20976663e+02 | -1.60100252e+03 5.38326351e+03 -8.20976663e+02 8 -2.68641604e+04 -2.67250255e+04 -3.69961810e+04 | -2.68641604e+04 -2.67250255e+04 -3.69961810e+04 9 2.68032349e+04 2.65201014e+04 3.69525836e+04 | 2.68032349e+04 2.65201014e+04 3.69525836e+04 10 1.03126721e+02 7.08370741e+01 -9.67495956e+01 | 1.03126721e+02 7.08370741e+01 -9.67495956e+01 11 1.47394076e+01 -1.00167011e+01 -6.00719666e+00 | 1.47394076e+01 -1.00167011e+01 -6.00719666e+00 12 2.20817217e+01 -6.50212224e+01 -1.27974090e+01 | 2.20817217e+01 -6.50212224e+01 -1.27974090e+01 13 1.71616765e+02 -4.16971798e+02 3.36012909e+01 | 1.71616765e+02 -4.16971798e+02 3.36012909e+01 14 3.64400098e+01 1.49561575e+02 -1.24258608e+01 | 3.64400098e+01 1.49561575e+02 -1.24258608e+01 15 -2.82001269e+04 1.21986050e+04 -1.57352021e+04 | -2.82001269e+04 1.21986050e+04 -1.57352021e+04 16 -5.86089576e+02 -3.43631313e+03 -1.81969397e+03 | -5.86089576e+02 -3.43631313e+03 -1.81969397e+03 17 -5.15952427e+02 2.95221700e+03 2.24306766e+03 | -5.15952427e+02 2.95221700e+03 2.24306766e+03 18 9.87541249e+02 2.24640648e+02 -7.93173644e+02 | 9.87541249e+02 2.24640648e+02 -7.93173644e+02 19 -3.03952957e+04 5.50822769e+04 -3.21846251e+04 | -3.03952957e+04 5.50822769e+04 -3.21846251e+04 20 -1.80835853e+05 2.09374037e+05 2.33351475e+05 | -1.80835853e+05 2.09374037e+05 2.33351475e+05 21 -2.40470996e+05 3.40284347e+05 -8.13076010e+05 | -2.40470996e+05 3.40284347e+05 -8.13076010e+05 22 -1.36668435e+04 -1.24621605e+04 -7.71270565e+03 | -1.36668435e+04 -1.24621605e+04 -7.71270565e+03 23 1.27475071e+04 1.33058893e+04 6.80015626e+03 | 1.27475071e+04 1.33058893e+04 6.80015626e+03 24 -4.83423912e+04 -1.65623412e+05 -6.39378644e+04 | -4.83423912e+04 -1.65623412e+05 -6.39378644e+04 25 4.83287147e+04 1.65617412e+05 6.39150760e+04 | 4.83287147e+04 1.65617412e+05 6.39150760e+04 26 -1.87266162e+02 -2.47064574e+02 -2.72097045e+02 | -1.87266162e+02 -2.47064574e+02 -2.72097045e+02 27 2.03746437e+02 2.62361591e+02 2.69636818e+02 | 2.03746437e+02 2.62361591e+02 2.69636818e+02 28 4.24378270e+02 5.96618123e+02 -8.30406355e+02 | 4.24378270e+02 5.96618123e+02 -8.30406355e+02 29 5.97005588e+02 -6.43078090e+02 -3.78505958e+01 | 5.97005588e+02 -6.43078090e+02 -3.78505958e+01 30 3.05333821e+04 -5.49034360e+04 3.23570094e+04 | 3.05333821e+04 -5.49034360e+04 3.23570094e+04 31 -4.64892920e+04 5.31938969e+04 -4.21067045e+04 | -4.64892920e+04 5.31938969e+04 -4.21067045e+04 32 -2.51055741e+01 -3.99014091e+01 -2.73300134e+01 | -2.51055741e+01 -3.99014091e+01 -2.73300134e+01 33 -4.69656386e+02 3.46824653e+02 -1.74245899e+02 | -4.69656386e+02 3.46824653e+02 -1.74245899e+02 34 4.30520920e+01 1.04910692e+02 9.05031874e+01 | 4.30520920e+01 1.04910692e+02 9.05031874e+01 35 -4.87248989e+04 4.89292495e+03 -1.16901862e+05 | -4.87248989e+04 4.89292495e+03 -1.16901862e+05 36 3.94154807e+02 -4.43001624e+02 1.76406438e+02 | 3.94154807e+02 -4.43001624e+02 1.76406438e+02 37 -2.83204424e+01 -4.53868103e+01 3.95598186e+01 | -2.83204424e+01 -4.53868103e+01 3.95598186e+01 38 -9.73421561e+01 1.99592747e+01 1.33557031e+02 | -9.73421561e+01 1.99592747e+01 1.33557031e+02 39 -1.24519082e+06 -6.34708288e+05 8.08433621e+05 | -1.24519082e+06 -6.34708288e+05 8.08433621e+05 40 -1.01891743e+01 -1.51801356e+01 -2.24162949e+01 | -1.01891743e+01 -1.51801356e+01 -2.24162949e+01 41 -3.67104560e+01 4.81711949e+01 -2.90095210e+00 | -3.67104560e+01 4.81711949e+01 -2.90095210e+00 42 2.70264837e+04 -1.25146769e+04 1.56379552e+04 | 2.70264837e+04 -1.25146769e+04 1.56379552e+04 43 5.70415401e+02 6.30667368e+01 8.18835671e+02 | 5.70415401e+02 6.30667368e+01 8.18835671e+02 44 -5.72038087e+02 -9.60817608e+02 -6.51955060e+02 | -5.72038087e+02 -9.60817608e+02 -6.51955060e+02 45 6.33678363e+02 9.13648241e+02 6.65575998e+02 | 6.33678363e+02 9.13648241e+02 6.65575998e+02 46 4.89387613e+04 -4.94680166e+03 1.16866506e+05 | 4.89387613e+04 -4.94680166e+03 1.16866506e+05 47 -3.21697771e+01 -9.82652092e+01 1.03519599e+02 | -3.21697771e+01 -9.82652092e+01 1.03519599e+02 48 -1.55050732e+01 2.37058287e+01 2.06732728e+01 | -1.55050732e+01 2.37058287e+01 2.06732728e+01 49 9.02060116e+03 -1.49763278e+04 -2.43387727e+02 | 9.02060116e+03 -1.49763278e+04 -2.43387727e+02 50 7.05179883e+02 -7.82225951e+02 9.62050384e+02 | 7.05179883e+02 -7.82225951e+02 9.62050384e+02 51 1.16036201e+02 1.01478489e+02 6.74789666e+01 | 1.16036201e+02 1.01478489e+02 6.74789666e+01 52 1.24523387e+06 6.34570661e+05 -8.08254977e+05 | 1.24523387e+06 6.34570661e+05 -8.08254977e+05 53 -2.78906211e+02 -3.29500488e+01 4.74129807e+02 | -2.78906211e+02 -3.29500488e+01 4.74129807e+02 54 -9.21130175e+03 1.52172100e+04 1.34393577e+02 | -9.21130175e+03 1.52172100e+04 1.34393577e+02 55 5.99513473e+00 1.17286635e+01 8.54084310e+00 | 5.99513473e+00 1.17286635e+01 8.54084310e+00 56 2.40410752e+05 -3.40248992e+05 8.13026534e+05 | 2.40410752e+05 -3.40248992e+05 8.13026534e+05 57 -5.16051656e+02 -2.97812968e+02 -8.79358464e+02 | -5.16051656e+02 -2.97812968e+02 -8.79358464e+02 58 4.59860127e+04 -5.23961074e+04 4.23058176e+04 | 4.59860127e+04 -5.23961074e+04 4.23058176e+04 59 1.73147364e+01 3.46859415e+00 -1.71033862e+01 | 1.73147364e+01 3.46859415e+00 -1.71033862e+01 60 6.06435271e+02 3.86614424e+02 8.03089527e+02 | 6.06435271e+02 3.86614424e+02 8.03089527e+02 61 2.40069638e+01 1.78268608e+01 3.87747388e+01 | 2.40069638e+01 1.78268608e+01 3.87747388e+01 62 3.02686553e+02 -1.19706417e+01 -4.22499278e+02 | 3.02686553e+02 -1.19706417e+01 -4.22499278e+02 63 -1.31473117e+01 7.65669702e+00 8.96660817e+00 | -1.31473117e+01 7.65669702e+00 8.96660817e+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 = [53, 4, 22, 8, 1, 56, 18, 32, 3, 31, 39, 12, 11, 51, 55, 20, 28, 43, 6, 46, 15, 25, 2, 47, 35, 21, 41, 29, 16, 27, 54, 9, 7, 62, 40, 24, 48, 59, 45, 10, 34, 26, 63, 17, 49, 38, 19, 23, 36, 44, 52, 13, 50, 0, 30, 14, 5, 61, 60, 37, 58, 57, 33, 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)) = 45522758.3939 V(r_1,...,r_N) = 45522758.3939 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 -5.59266538e+03 -3.14868555e+03 -5.83517054e+03 | -5.59266538e+03 -3.14868555e+03 -5.83517054e+03 1 -6.55276709e+07 2.22202899e+07 -5.01639153e+07 | -6.55276709e+07 2.22202899e+07 -5.01639153e+07 2 -1.23755958e+04 -2.41659046e+03 -2.78371231e+04 | -1.23755958e+04 -2.41659046e+03 -2.78371231e+04 3 1.18139627e+04 4.20156817e+03 1.96952049e+04 | 1.18139627e+04 4.20156817e+03 1.96952049e+04 4 6.55306038e+07 -2.22259269e+07 5.01770772e+07 | 6.55306038e+07 -2.22259269e+07 5.01770772e+07 5 -4.07920102e+05 4.33872712e+05 -2.69403019e+05 | -4.07920102e+05 4.33872712e+05 -2.69403019e+05 6 -1.19965131e+06 -1.07967115e+06 -6.71574439e+05 | -1.19965131e+06 -1.07967115e+06 -6.71574439e+05 7 1.18902402e+06 1.08063732e+06 6.65061695e+05 | 1.18902402e+06 1.08063732e+06 6.65061695e+05 8 -1.91107757e+04 -2.31554938e+05 -2.40721737e+05 | -1.91107757e+04 -2.31554938e+05 -2.40721737e+05 9 1.24382558e+06 -4.50639653e+06 -6.88340045e+06 | 1.24382558e+06 -4.50639653e+06 -6.88340045e+06 10 -1.65637182e+04 -1.51210511e+04 -1.62023727e+04 | -1.65637182e+04 -1.51210511e+04 -1.62023727e+04 11 1.97007993e+05 -1.62051309e+05 -1.05844593e+05 | 1.97007993e+05 -1.62051309e+05 -1.05844593e+05 12 2.35705080e+04 -1.17744015e+04 6.06568654e+03 | 2.35705080e+04 -1.17744015e+04 6.06568654e+03 13 4.68335566e+04 -2.76754843e+03 -1.98695471e+04 | 4.68335566e+04 -2.76754843e+03 -1.98695471e+04 14 -1.25118218e+06 4.74657016e+06 7.11860208e+06 | -1.25118218e+06 4.74657016e+06 7.11860208e+06 15 -2.05027798e+04 3.23176358e+05 -9.08431359e+04 | -2.05027798e+04 3.23176358e+05 -9.08431359e+04 16 -3.17338212e+04 -3.37399381e+04 -3.11549375e+04 | -3.17338212e+04 -3.37399381e+04 -3.11549375e+04 17 -2.44336859e+05 -4.63298757e+05 2.26357169e+05 | -2.44336859e+05 -4.63298757e+05 2.26357169e+05 18 2.57880042e+05 4.89362824e+05 -2.19538124e+05 | 2.57880042e+05 4.89362824e+05 -2.19538124e+05 19 1.17833520e+04 1.53025692e+04 9.31442162e+03 | 1.17833520e+04 1.53025692e+04 9.31442162e+03 20 5.63651718e+03 -2.11465588e+03 9.74732156e+03 | 5.63651718e+03 -2.11465588e+03 9.74732156e+03 21 -2.49722113e+07 -5.70185560e+07 6.63730916e+07 | -2.49722113e+07 -5.70185560e+07 6.63730916e+07 22 -1.09895612e+05 -8.40419351e+04 -5.59800276e+04 | -1.09895612e+05 -8.40419351e+04 -5.59800276e+04 23 1.06520232e+05 8.69115720e+04 5.69160632e+04 | 1.06520232e+05 8.69115720e+04 5.69160632e+04 24 -6.64038534e+04 -3.95192737e+04 -4.17980052e+04 | -6.64038534e+04 -3.95192737e+04 -4.17980052e+04 25 -9.85868252e+05 6.58248154e+05 -2.45991063e+05 | -9.85868252e+05 6.58248154e+05 -2.45991063e+05 26 -8.27064183e+03 -9.27523978e+03 -9.12665048e+03 | -8.27064183e+03 -9.27523978e+03 -9.12665048e+03 27 8.37463495e+03 9.48709745e+03 8.95508198e+03 | 8.37463495e+03 9.48709745e+03 8.95508198e+03 28 8.78040185e+05 -4.36494686e+05 4.04309571e+05 | 8.78040185e+05 -4.36494686e+05 4.04309571e+05 29 1.09715397e+04 -2.43066557e+04 -2.97558056e+04 | 1.09715397e+04 -2.43066557e+04 -2.97558056e+04 30 2.49722935e+07 5.70149664e+07 -6.63722312e+07 | 2.49722935e+07 5.70149664e+07 -6.63722312e+07 31 1.41398212e+03 2.67470116e+03 1.34952604e+03 | 1.41398212e+03 2.67470116e+03 1.34952604e+03 32 -6.78822677e+07 -9.27163974e+07 -1.16166230e+08 | -6.78822677e+07 -9.27163974e+07 -1.16166230e+08 33 6.78825984e+07 9.27144458e+07 1.16165315e+08 | 6.78825984e+07 9.27144458e+07 1.16165315e+08 34 -3.77835170e+04 -3.95021882e+03 -2.89937567e+04 | -3.77835170e+04 -3.95021882e+03 -2.89937567e+04 35 -3.71979242e+05 3.66936104e+05 -1.96022707e+06 | -3.71979242e+05 3.66936104e+05 -1.96022707e+06 36 -7.68566610e+06 -2.46909958e+06 -1.52308880e+06 | -7.68566610e+06 -2.46909958e+06 -1.52308880e+06 37 7.68515151e+06 2.46576471e+06 1.52563888e+06 | 7.68515151e+06 2.46576471e+06 1.52563888e+06 38 -8.55651547e+02 1.36311313e+03 7.37839341e+02 | -8.55651547e+02 1.36311313e+03 7.37839341e+02 39 -4.89678398e+03 -1.87833062e+03 5.99323950e+03 | -4.89678398e+03 -1.87833062e+03 5.99323950e+03 40 3.92760392e+05 -4.47172292e+05 2.52811403e+05 | 3.92760392e+05 -4.47172292e+05 2.52811403e+05 41 -1.00793449e+08 -2.06550796e+07 -7.55261492e+07 | -1.00793449e+08 -2.06550796e+07 -7.55261492e+07 42 -7.87036919e+03 -3.50447820e+05 9.30170248e+04 | -7.87036919e+03 -3.50447820e+05 9.30170248e+04 43 7.81696242e+02 2.35101286e+02 3.70770541e+02 | 7.81696242e+02 2.35101286e+02 3.70770541e+02 44 1.00810745e+08 2.06599810e+07 7.55436856e+07 | 1.00810745e+08 2.06599810e+07 7.55436856e+07 45 3.11632295e+02 2.90857433e+01 3.54184223e+02 | 3.11632295e+02 2.90857433e+01 3.54184223e+02 46 4.50834584e+05 -4.25531760e+05 1.96437297e+06 | 4.50834584e+05 -4.25531760e+05 1.96437297e+06 47 2.81822291e+03 3.00125357e+02 3.18510441e+03 | 2.81822291e+03 3.00125357e+02 3.18510441e+03 48 -3.70479424e+05 -1.20235976e+05 -1.35982540e+05 | -3.70479424e+05 -1.20235976e+05 -1.35982540e+05 49 -4.98614533e+04 -5.98851166e+05 6.43351296e+05 | -4.98614533e+04 -5.98851166e+05 6.43351296e+05 50 4.19019707e+05 7.19918489e+05 -5.04596103e+05 | 4.19019707e+05 7.19918489e+05 -5.04596103e+05 51 -1.56170856e+03 1.84522742e+03 -9.00089812e+02 | -1.56170856e+03 1.84522742e+03 -9.00089812e+02 52 -3.13660287e+04 6.83753422e+04 2.15084042e+04 | -3.13660287e+04 6.83753422e+04 2.15084042e+04 53 3.10875638e+02 -2.22089985e+03 1.25631213e+03 | 3.10875638e+02 -2.22089985e+03 1.25631213e+03 54 -2.49272833e+02 5.43079905e+01 -1.07082108e+02 | -2.49272833e+02 5.43079905e+01 -1.07082108e+02 55 -2.00209405e+03 2.67362944e+03 8.69809154e+02 | -2.00209405e+03 2.67362944e+03 8.69809154e+02 56 -2.54142116e+05 -3.84825624e+05 -6.38533198e+05 | -2.54142116e+05 -3.84825624e+05 -6.38533198e+05 57 2.46248557e+05 4.03290694e+05 6.42494579e+05 | 2.46248557e+05 4.03290694e+05 6.42494579e+05 58 -3.57282408e+05 -3.63265705e+05 -7.06992709e+05 | -3.57282408e+05 -3.63265705e+05 -7.06992709e+05 59 3.48341026e+05 3.88381665e+05 7.37895178e+05 | 3.48341026e+05 3.88381665e+05 7.37895178e+05 60 -1.66139834e+06 -9.13490250e+05 -5.38103026e+05 | -1.66139834e+06 -9.13490250e+05 -5.38103026e+05 61 1.66428935e+06 9.13228502e+05 5.41102440e+05 | 1.66428935e+06 9.13228502e+05 5.41102440e+05 62 -8.84846162e+03 1.11932367e+04 8.36820117e+03 | -8.84846162e+03 1.11932367e+04 8.36820117e+03 63 1.44480020e+03 9.05386308e+02 2.05567258e+03 | 1.44480020e+03 9.05386308e+02 2.05567258e+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 = [32, 55, 33, 44, 52, 61, 26, 21, 53, 25, 16, 13, 45, 11, 58, 22, 10, 59, 24, 54, 34, 7, 15, 38, 18, 9, 6, 37, 47, 56, 41, 43, 0, 2, 20, 48, 51, 27, 23, 42, 46, 30, 39, 31, 3, 12, 40, 28, 35, 57, 60, 36, 4, 8, 19, 1, 29, 49, 14, 17, 50, 5, 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)) = -73.2091467954 V(r_1,...,r_N) = -73.2091467954 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 5.50912751e-01 1.39612473e+00 1.30106818e+00 | 5.50912751e-01 1.39612473e+00 1.30106818e+00 1 -1.36394672e+02 -1.01275116e+02 2.67818980e+01 | -1.36394672e+02 -1.01275116e+02 2.67818980e+01 2 1.36849517e+02 9.93670974e+01 -2.30655262e+01 | 1.36849517e+02 9.93670974e+01 -2.30655262e+01 3 -4.34460189e+00 5.82294213e+00 3.93380056e+00 | -4.34460189e+00 5.82294213e+00 3.93380056e+00 4 -1.45657972e+00 2.71536955e+00 -2.02644704e+00 | -1.45657972e+00 2.71536955e+00 -2.02644704e+00 5 2.55978418e+00 -1.03549138e+00 -1.58387369e+00 | 2.55978418e+00 -1.03549138e+00 -1.58387369e+00 6 2.61042862e+00 3.27899732e-01 -9.38245201e-01 | 2.61042862e+00 3.27899732e-01 -9.38245201e-01 7 9.02534554e-01 -1.24958599e+00 -9.79059829e-02 | 9.02534554e-01 -1.24958599e+00 -9.79059829e-02 8 1.74460647e-01 1.17191599e+00 8.07846016e-01 | 1.74460647e-01 1.17191599e+00 8.07846016e-01 9 4.79180692e-01 -2.68692056e-01 -4.74670531e-01 | 4.79180692e-01 -2.68692056e-01 -4.74670531e-01 10 -1.44010277e+00 -4.39954819e-01 8.95078061e-01 | -1.44010277e+00 -4.39954819e-01 8.95078061e-01 11 -1.23786218e+00 5.06961589e-01 8.29997239e-01 | -1.23786218e+00 5.06961589e-01 8.29997239e-01 12 2.10495418e-01 5.91296701e-01 3.48190726e-01 | 2.10495418e-01 5.91296701e-01 3.48190726e-01 13 -1.26076985e+00 6.00237966e-01 6.17972724e-01 | -1.26076985e+00 6.00237966e-01 6.17972724e-01 14 -1.84960305e+00 -1.30455648e+00 4.93549207e+00 | -1.84960305e+00 -1.30455648e+00 4.93549207e+00 15 -2.38217043e+00 -3.93862916e-01 -6.94588760e-01 | -2.38217043e+00 -3.93862916e-01 -6.94588760e-01 16 3.45858952e+00 2.30508175e+00 2.64293278e+00 | 3.45858952e+00 2.30508175e+00 2.64293278e+00 17 -2.85549644e+00 -1.87474578e+00 -1.78724599e+00 | -2.85549644e+00 -1.87474578e+00 -1.78724599e+00 18 3.70952975e-01 -4.52458462e-01 1.36843365e+00 | 3.70952975e-01 -4.52458462e-01 1.36843365e+00 19 -4.43146958e+01 6.89927403e+01 -4.59873867e+01 | -4.43146958e+01 6.89927403e+01 -4.59873867e+01 20 4.58912054e+00 -7.20416362e+00 -3.25790713e+00 | 4.58912054e+00 -7.20416362e+00 -3.25790713e+00 21 -4.31893428e-01 -5.88588200e-01 7.67987869e-01 | -4.31893428e-01 -5.88588200e-01 7.67987869e-01 22 1.69808430e+00 2.07015998e+00 9.69391812e-01 | 1.69808430e+00 2.07015998e+00 9.69391812e-01 23 -6.70122278e-01 -3.08972432e+00 -8.35836842e-01 | -6.70122278e-01 -3.08972432e+00 -8.35836842e-01 24 -7.68055067e-01 -7.08029966e-01 -9.08178888e-02 | -7.68055067e-01 -7.08029966e-01 -9.08178888e-02 25 1.78344155e+00 1.85992605e+00 1.34203306e+00 | 1.78344155e+00 1.85992605e+00 1.34203306e+00 26 -6.11773349e-01 -7.15342920e-01 1.64408890e+00 | -6.11773349e-01 -7.15342920e-01 1.64408890e+00 27 -8.55124873e-01 -4.52789285e-01 -5.30539926e-01 | -8.55124873e-01 -4.52789285e-01 -5.30539926e-01 28 6.78833051e-02 -2.43992740e-01 -9.80342241e-01 | 6.78833051e-02 -2.43992740e-01 -9.80342241e-01 29 -1.12263490e+00 -1.61458983e+00 1.77997892e+00 | -1.12263490e+00 -1.61458983e+00 1.77997892e+00 30 4.52265325e+01 -7.01779268e+01 4.55906759e+01 | 4.52265325e+01 -7.01779268e+01 4.55906759e+01 31 -8.52118602e-01 -1.63785408e+00 8.64852275e-01 | -8.52118602e-01 -1.63785408e+00 8.64852275e-01 32 2.73154652e-01 4.14968627e-01 1.40090877e-01 | 2.73154652e-01 4.14968627e-01 1.40090877e-01 33 1.83743786e+00 -5.58504874e+00 3.21710407e+00 | 1.83743786e+00 -5.58504874e+00 3.21710407e+00 34 -1.18677799e-01 6.90158699e-01 -7.38004004e-01 | -1.18677799e-01 6.90158699e-01 -7.38004004e-01 35 -1.43982872e-01 5.64936013e-01 8.82946241e-01 | -1.43982872e-01 5.64936013e-01 8.82946241e-01 36 -1.58935424e+00 6.16154701e+00 -3.75803752e+00 | -1.58935424e+00 6.16154701e+00 -3.75803752e+00 37 4.82986257e-01 3.89043881e-01 -9.03759416e-01 | 4.82986257e-01 3.89043881e-01 -9.03759416e-01 38 2.06302600e+00 8.23526391e-01 1.17914654e+00 | 2.06302600e+00 8.23526391e-01 1.17914654e+00 39 3.88885294e+00 2.08328621e+00 -4.49015367e+00 | 3.88885294e+00 2.08328621e+00 -4.49015367e+00 40 -1.47787685e+00 5.28472208e+00 -2.53941229e+00 | -1.47787685e+00 5.28472208e+00 -2.53941229e+00 41 -3.75525600e+00 -3.43334553e+00 4.88521503e+00 | -3.75525600e+00 -3.43334553e+00 4.88521503e+00 42 7.76229625e-03 -2.95514298e-01 9.33388454e-02 | 7.76229625e-03 -2.95514298e-01 9.33388454e-02 43 -6.49434003e-01 1.23193088e+00 -1.55406361e+00 | -6.49434003e-01 1.23193088e+00 -1.55406361e+00 44 -9.40355055e-01 8.19821026e+00 -2.51131442e+00 | -9.40355055e-01 8.19821026e+00 -2.51131442e+00 45 -1.20469020e+00 -2.95391156e-01 -9.79214663e-01 | -1.20469020e+00 -2.95391156e-01 -9.79214663e-01 46 6.08878885e+00 -2.60761016e+00 -1.72825538e+00 | 6.08878885e+00 -2.60761016e+00 -1.72825538e+00 47 1.48505729e+00 6.79429547e+00 -8.56413425e-01 | 1.48505729e+00 6.79429547e+00 -8.56413425e-01 48 8.61908732e-01 -7.94397479e-01 -9.16203783e-01 | 8.61908732e-01 -7.94397479e-01 -9.16203783e-01 49 1.75541615e+00 4.42235566e+00 -8.30399377e+00 | 1.75541615e+00 4.42235566e+00 -8.30399377e+00 50 -1.68534977e-01 -4.24052682e+00 7.90495392e+00 | -1.68534977e-01 -4.24052682e+00 7.90495392e+00 51 1.75018938e+00 -2.67898043e+00 5.78017888e-01 | 1.75018938e+00 -2.67898043e+00 5.78017888e-01 52 -5.05287084e+00 -3.24981127e+00 1.76330749e+00 | -5.05287084e+00 -3.24981127e+00 1.76330749e+00 53 -1.39950345e-01 -3.50995986e-01 -7.34303109e-01 | -1.39950345e-01 -3.50995986e-01 -7.34303109e-01 54 7.43816870e-01 2.59498267e-01 2.75844733e-02 | 7.43816870e-01 2.59498267e-01 2.75844733e-02 55 -1.49128893e-01 -5.71277686e-01 -3.66563944e-01 | -1.49128893e-01 -5.71277686e-01 -3.66563944e-01 56 6.43827921e-01 4.72822103e-01 -1.18078382e+00 | 6.43827921e-01 4.72822103e-01 -1.18078382e+00 57 -1.68816399e+01 -6.32898655e+00 2.66413201e+01 | -1.68816399e+01 -6.32898655e+00 2.66413201e+01 58 1.43259225e+01 9.67388787e+00 -2.24852840e+01 | 1.43259225e+01 9.67388787e+00 -2.24852840e+01 59 -7.40400783e-01 -1.04693814e-01 3.46654555e-01 | -7.40400783e-01 -1.04693814e-01 3.46654555e-01 60 3.63928290e+00 -5.02510541e+00 1.51308894e+00 | 3.63928290e+00 -5.02510541e+00 1.51308894e+00 61 -5.69837066e+00 -2.94261983e+00 -2.31777230e+00 | -5.69837066e+00 -2.94261983e+00 -2.31777230e+00 62 3.29273703e-01 -9.49409002e-01 -6.91120720e+00 | 3.29273703e-01 -9.49409002e-01 -6.91120720e+00 63 -1.49823299e-01 -1.01176324e+00 -9.68413355e-01 | -1.49823299e-01 -1.01176324e+00 -9.68413355e-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 = [25, 31, 49, 63, 19, 57, 10, 33, 27, 44, 6, 28, 55, 61, 60, 45, 32, 22, 30, 4, 41, 39, 17, 59, 62, 0, 29, 8, 11, 26, 18, 1, 16, 7, 54, 48, 51, 38, 37, 21, 42, 20, 40, 47, 9, 15, 50, 43, 35, 2, 46, 36, 53, 52, 34, 12, 58, 5, 56, 23, 14, 13, 24, 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)) = 2605.78852584 V(r_1,...,r_N) = 2605.78852584 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 -6.14024170e-01 -9.97259401e-01 -8.35906088e-01 | -6.14024170e-01 -9.97259401e-01 -8.35906088e-01 1 -4.69876965e+01 -3.49408656e+01 3.65984392e+01 | -4.69876965e+01 -3.49408656e+01 3.65984392e+01 2 -1.27365722e+01 -4.67595878e+01 -9.22448968e+01 | -1.27365722e+01 -4.67595878e+01 -9.22448968e+01 3 6.20063160e+01 8.11786104e+01 4.53046091e+01 | 6.20063160e+01 8.11786104e+01 4.53046091e+01 4 -3.29777415e+01 -7.17076403e+01 -6.49256385e+01 | -3.29777415e+01 -7.17076403e+01 -6.49256385e+01 5 1.45128258e+02 -1.06184997e+02 -6.17805974e+01 | 1.45128258e+02 -1.06184997e+02 -6.17805974e+01 6 -1.76731164e+01 -1.81363023e+01 -7.82800247e+00 | -1.76731164e+01 -1.81363023e+01 -7.82800247e+00 7 1.69405638e+01 -9.22753714e+00 -8.15206611e+00 | 1.69405638e+01 -9.22753714e+00 -8.15206611e+00 8 -2.41441791e+01 -2.21185853e+01 -2.36085521e+01 | -2.41441791e+01 -2.21185853e+01 -2.36085521e+01 9 -6.00801075e+02 1.60463731e+02 -5.20525777e+02 | -6.00801075e+02 1.60463731e+02 -5.20525777e+02 10 4.99277499e+01 4.69618443e+01 -7.62996071e+01 | 4.99277499e+01 4.69618443e+01 -7.62996071e+01 11 6.75737793e+01 -6.13496082e+01 -9.95344951e+01 | 6.75737793e+01 -6.13496082e+01 -9.95344951e+01 12 5.59817796e+02 -2.09270558e+02 5.72729406e+02 | 5.59817796e+02 -2.09270558e+02 5.72729406e+02 13 4.97353011e+02 -5.49140423e+02 -6.07999612e+02 | 4.97353011e+02 -5.49140423e+02 -6.07999612e+02 14 5.27687182e+01 3.85482013e+01 -7.42707510e+01 | 5.27687182e+01 3.85482013e+01 -7.42707510e+01 15 -1.08565259e+02 1.87440798e+02 -8.16218983e+01 | -1.08565259e+02 1.87440798e+02 -8.16218983e+01 16 2.56880850e-02 -5.72903547e-02 -1.10872334e-02 | 2.56880850e-02 -5.72903547e-02 -1.10872334e-02 17 -3.88422378e+01 5.73752466e+01 -1.71774884e+01 | -3.88422378e+01 5.73752466e+01 -1.71774884e+01 18 -1.72211281e+01 -1.81818181e+01 -1.70910447e+01 | -1.72211281e+01 -1.81818181e+01 -1.70910447e+01 19 -1.50458027e+02 1.24130303e+02 -9.01448668e+01 | -1.50458027e+02 1.24130303e+02 -9.01448668e+01 20 3.88918289e+01 -4.33604094e+01 7.11781742e+00 | 3.88918289e+01 -4.33604094e+01 7.11781742e+00 21 -1.89594385e+03 1.36595524e+03 -1.18183972e+03 | -1.89594385e+03 1.36595524e+03 -1.18183972e+03 22 -3.28248408e+01 -1.94594767e+01 -4.17463366e+01 | -3.28248408e+01 -1.94594767e+01 -4.17463366e+01 23 1.61364070e+01 2.80156397e+01 3.09163016e+01 | 1.61364070e+01 2.80156397e+01 3.09163016e+01 24 -9.20904311e+00 -9.46414092e+01 -1.63311273e+02 | -9.20904311e+00 -9.46414092e+01 -1.63311273e+02 25 3.63828321e+01 5.75109927e+00 1.13738992e+02 | 3.63828321e+01 5.75109927e+00 1.13738992e+02 26 2.96529355e+00 3.71128262e-01 -1.07975936e+00 | 2.96529355e+00 3.71128262e-01 -1.07975936e+00 27 3.04947257e-01 5.26854441e-01 1.89704750e-01 | 3.04947257e-01 5.26854441e-01 1.89704750e-01 28 -2.34885513e+03 -2.57081437e+01 -1.40011065e+03 | -2.34885513e+03 -2.57081437e+01 -1.40011065e+03 29 2.28147317e+03 8.68788345e+01 1.49972438e+03 | 2.28147317e+03 8.68788345e+01 1.49972438e+03 30 1.36088056e+02 -1.94907909e+01 1.52745262e+02 | 1.36088056e+02 -1.94907909e+01 1.52745262e+02 31 -1.03651204e+01 7.98963955e+00 -3.11304923e-01 | -1.03651204e+01 7.98963955e+00 -3.11304923e-01 32 -2.12894818e+01 -1.07717897e+01 -1.43117322e+01 | -2.12894818e+01 -1.07717897e+01 -1.43117322e+01 33 -4.24325603e+01 4.17539160e+01 -5.74448708e+01 | -4.24325603e+01 4.17539160e+01 -5.74448708e+01 34 -1.63205011e+02 1.31768082e+02 2.00908001e+02 | -1.63205011e+02 1.31768082e+02 2.00908001e+02 35 1.98313580e+00 1.93890924e-01 8.93622056e+00 | 1.98313580e+00 1.93890924e-01 8.93622056e+00 36 5.15273798e+01 -4.58189337e+01 5.75751013e+01 | 5.15273798e+01 -4.58189337e+01 5.75751013e+01 37 8.51564741e+00 1.22543696e+01 1.66222148e+01 | 8.51564741e+00 1.22543696e+01 1.66222148e+01 38 -3.03058875e+02 -1.27103554e+02 6.53629594e+01 | -3.03058875e+02 -1.27103554e+02 6.53629594e+01 39 3.00268443e+02 1.23393233e+02 -6.28820718e+01 | 3.00268443e+02 1.23393233e+02 -6.28820718e+01 40 1.31623845e-01 -1.90846114e+01 -2.05269897e+01 | 1.31623845e-01 -1.90846114e+01 -2.05269897e+01 41 3.93659637e+01 -5.96275509e+01 -1.14898680e+02 | 3.93659637e+01 -5.96275509e+01 -1.14898680e+02 42 -3.64997637e+02 3.71123956e+02 7.23422501e+02 | -3.64997637e+02 3.71123956e+02 7.23422501e+02 43 3.75731899e+02 -6.92965008e+02 -9.28107326e+02 | 3.75731899e+02 -6.92965008e+02 -9.28107326e+02 44 8.07334007e-01 -5.78590030e-01 7.09858451e-01 | 8.07334007e-01 -5.78590030e-01 7.09858451e-01 45 -4.68237163e-02 2.00171338e-02 -3.05213858e-02 | -4.68237163e-02 2.00171338e-02 -3.05213858e-02 46 -1.53340032e+02 -1.19863255e+02 5.02356372e+01 | -1.53340032e+02 -1.19863255e+02 5.02356372e+01 47 9.05778281e+01 1.87542678e+02 9.96052392e+01 | 9.05778281e+01 1.87542678e+02 9.96052392e+01 48 -3.44584401e+01 2.71706978e+00 -2.35868271e+00 | -3.44584401e+01 2.71706978e+00 -2.35868271e+00 49 -2.34105638e+02 5.89044424e+02 -2.25019186e+02 | -2.34105638e+02 5.89044424e+02 -2.25019186e+02 50 1.52054964e+01 -6.38546842e+00 1.11463319e+01 | 1.52054964e+01 -6.38546842e+00 1.11463319e+01 51 -4.52752830e+00 9.92510078e+00 -5.78265374e+00 | -4.52752830e+00 9.92510078e+00 -5.78265374e+00 52 2.53284675e+02 -5.58954632e+02 2.54644771e+02 | 2.53284675e+02 -5.58954632e+02 2.54644771e+02 53 -4.20834393e+03 -3.06624692e+03 1.14222995e+03 | -4.20834393e+03 -3.06624692e+03 1.14222995e+03 54 -3.22034335e+03 -9.03374057e+02 -1.98604879e+03 | -3.22034335e+03 -9.03374057e+02 -1.98604879e+03 55 3.22041251e+03 9.03339519e+02 1.98598985e+03 | 3.22041251e+03 9.03339519e+02 1.98598985e+03 56 1.89646316e+03 -1.36595305e+03 1.18212608e+03 | 1.89646316e+03 -1.36595305e+03 1.18212608e+03 57 -1.20168685e+02 1.46996033e+02 -1.19875017e+02 | -1.20168685e+02 1.46996033e+02 -1.19875017e+02 58 -1.16899092e+00 -1.77905894e+01 -3.16544960e+01 | -1.16899092e+00 -1.77905894e+01 -3.16544960e+01 59 1.26915208e+01 1.18230176e+01 3.64973021e+01 | 1.26915208e+01 1.18230176e+01 3.64973021e+01 60 -2.25514248e+02 5.63827725e+02 1.04171531e+03 | -2.25514248e+02 5.63827725e+02 1.04171531e+03 61 9.93507194e-01 1.11642327e+00 5.72944647e-01 | 9.93507194e-01 1.11642327e+00 5.72944647e-01 62 4.16854617e+03 3.00991786e+03 -1.17747057e+03 | 4.16854617e+03 3.00991786e+03 -1.17747057e+03 63 4.49295734e+01 4.69062268e+01 4.14977505e+01 | 4.49295734e+01 4.69062268e+01 4.14977505e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [6, 56, 35, 54, 21, 31, 0, 39, 61, 37, 43, 50, 26, 25, 42, 27, 52, 22, 63, 59, 28, 4, 17, 55, 58, 13, 12, 15, 20, 38, 32, 5, 30, 48, 60, 2, 41, 9, 29, 7, 51, 36, 14, 10, 46, 57, 44, 53, 33, 62, 11, 40, 16, 47, 3, 23, 1, 45, 24, 19, 34, 8, 49, 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)) = 95154.385876 V(r_1,...,r_N) = 95154.385876 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 -2.26030994e+04 -2.28561657e+04 -1.33209651e+04 | -2.26030994e+04 -2.28561657e+04 -1.33209651e+04 1 2.10870294e+04 2.51166377e+04 1.21255630e+04 | 2.10870294e+04 2.51166377e+04 1.21255630e+04 2 -2.57532961e+03 -9.37900455e+02 -1.99100848e+03 | -2.57532961e+03 -9.37900455e+02 -1.99100848e+03 3 -1.00160067e+04 1.00044323e+04 -2.23346178e+04 | -1.00160067e+04 1.00044323e+04 -2.23346178e+04 4 1.35013122e+03 -2.34386289e+03 1.28211019e+03 | 1.35013122e+03 -2.34386289e+03 1.28211019e+03 5 -1.21852658e+03 -3.50474417e+02 1.12588508e+03 | -1.21852658e+03 -3.50474417e+02 1.12588508e+03 6 -2.50374022e+04 -2.32131828e+04 -1.94520905e+04 | -2.50374022e+04 -2.32131828e+04 -1.94520905e+04 7 6.16804045e+04 8.35053972e+03 -6.06936601e+03 | 6.16804045e+04 8.35053972e+03 -6.06936601e+03 8 -1.11205580e+01 -9.82560395e+00 -1.30546779e+01 | -1.11205580e+01 -9.82560395e+00 -1.30546779e+01 9 1.73601847e+04 -1.95346630e+04 -2.20456297e+04 | 1.73601847e+04 -1.95346630e+04 -2.20456297e+04 10 6.33568132e+02 2.69337545e+02 -6.14916814e+02 | 6.33568132e+02 2.69337545e+02 -6.14916814e+02 11 1.67442566e+02 -2.83293677e+02 1.46689889e+01 | 1.67442566e+02 -2.83293677e+02 1.46689889e+01 12 -6.28988124e+01 -6.52415851e+01 -1.80476975e+02 | -6.28988124e+01 -6.52415851e+01 -1.80476975e+02 13 4.46665596e+03 -4.24977412e+03 -3.38398120e+03 | 4.46665596e+03 -4.24977412e+03 -3.38398120e+03 14 -4.89440510e+03 8.42447126e+03 4.75699189e+04 | -4.89440510e+03 8.42447126e+03 4.75699189e+04 15 8.97702831e+01 -7.66882439e+01 2.78371139e+01 | 8.97702831e+01 -7.66882439e+01 2.78371139e+01 16 -1.50206503e+03 -1.29578458e+03 -1.05054967e+03 | -1.50206503e+03 -1.29578458e+03 -1.05054967e+03 17 -7.14153560e+02 -3.05877383e+03 1.09225788e+04 | -7.14153560e+02 -3.05877383e+03 1.09225788e+04 18 2.25822281e+03 4.33812571e+03 -9.87410436e+03 | 2.25822281e+03 4.33812571e+03 -9.87410436e+03 19 -3.72831760e+02 4.35265749e+02 -7.55261702e+02 | -3.72831760e+02 4.35265749e+02 -7.55261702e+02 20 5.19790148e+02 2.47447860e+02 -7.01084018e+02 | 5.19790148e+02 2.47447860e+02 -7.01084018e+02 21 1.46527152e+05 -5.97706788e+04 -1.21528329e+04 | 1.46527152e+05 -5.97706788e+04 -1.21528329e+04 22 -3.63030150e+02 -2.82431202e+02 -2.54445162e+02 | -3.63030150e+02 -2.82431202e+02 -2.54445162e+02 23 -6.99295603e+02 1.62492733e+03 -2.94514757e+02 | -6.99295603e+02 1.62492733e+03 -2.94514757e+02 24 6.24037959e+02 2.67898662e+03 -2.20093872e+03 | 6.24037959e+02 2.67898662e+03 -2.20093872e+03 25 -7.05419260e+03 2.19199410e+03 -2.83649314e+03 | -7.05419260e+03 2.19199410e+03 -2.83649314e+03 26 -4.89416321e+04 -6.68948869e+04 -7.22640776e+04 | -4.89416321e+04 -6.68948869e+04 -7.22640776e+04 27 4.89957024e+04 6.69888103e+04 7.22027245e+04 | 4.89957024e+04 6.69888103e+04 7.22027245e+04 28 5.72484157e+03 -3.11237428e+03 9.08490237e+02 | 5.72484157e+03 -3.11237428e+03 9.08490237e+02 29 1.21773270e+03 1.14609381e+03 1.98877877e+03 | 1.21773270e+03 1.14609381e+03 1.98877877e+03 30 3.08175345e+02 -4.39725245e+02 7.20675043e+02 | 3.08175345e+02 -4.39725245e+02 7.20675043e+02 31 4.69258744e+01 6.52557554e+01 2.80709184e+01 | 4.69258744e+01 6.52557554e+01 2.80709184e+01 32 -5.21297309e+03 -7.31734499e+03 -4.53659939e+03 | -5.21297309e+03 -7.31734499e+03 -4.53659939e+03 33 -9.22470468e+03 2.35612523e+04 -3.29079690e+03 | -9.22470468e+03 2.35612523e+04 -3.29079690e+03 34 -1.00272203e+04 -5.42763311e+03 -7.71817414e+03 | -1.00272203e+04 -5.42763311e+03 -7.71817414e+03 35 1.06498075e+04 6.38490525e+03 7.11218353e+03 | 1.06498075e+04 6.38490525e+03 7.11218353e+03 36 1.33336142e+04 -1.77100240e+04 8.49911881e+03 | 1.33336142e+04 -1.77100240e+04 8.49911881e+03 37 5.66958838e+02 1.11399104e+02 6.75125187e+02 | 5.66958838e+02 1.11399104e+02 6.75125187e+02 38 -1.98628188e+02 -1.28132393e+02 -1.24735797e+02 | -1.98628188e+02 -1.28132393e+02 -1.24735797e+02 39 -1.99222974e+04 -3.05559698e+04 3.93037498e+04 | -1.99222974e+04 -3.05559698e+04 3.93037498e+04 40 2.83940694e+02 -8.28264916e+02 -1.93911587e+01 | 2.83940694e+02 -8.28264916e+02 -1.93911587e+01 41 1.50826991e+03 -6.18309870e+03 -9.76535260e+03 | 1.50826991e+03 -6.18309870e+03 -9.76535260e+03 42 -4.26280032e+03 4.39875685e+03 3.44506002e+03 | -4.26280032e+03 4.39875685e+03 3.44506002e+03 43 2.71269725e+02 -1.94718476e+02 -1.60181359e+02 | 2.71269725e+02 -1.94718476e+02 -1.60181359e+02 44 1.85376799e+03 -2.00331179e+03 1.63964363e+03 | 1.85376799e+03 -2.00331179e+03 1.63964363e+03 45 -2.35645461e+00 2.95605310e+00 -2.57811357e+00 | -2.35645461e+00 2.95605310e+00 -2.57811357e+00 46 -3.32445780e+03 8.33063795e+03 8.30197790e+03 | -3.32445780e+03 8.33063795e+03 8.30197790e+03 47 4.89556669e+00 9.86229171e+01 1.23277199e+02 | 4.89556669e+00 9.86229171e+01 1.23277199e+02 48 -3.79100883e+04 1.49144816e+04 2.55037141e+04 | -3.79100883e+04 1.49144816e+04 2.55037141e+04 49 -4.34231820e+03 6.98295140e+03 -5.87851049e+03 | -4.34231820e+03 6.98295140e+03 -5.87851049e+03 50 -1.49086763e+05 6.26880899e+04 1.21201177e+04 | -1.49086763e+05 6.26880899e+04 1.21201177e+04 51 8.93188248e+02 1.82055449e+03 1.18979796e+03 | 8.93188248e+02 1.82055449e+03 1.18979796e+03 52 2.46366750e+04 2.33089540e+04 -3.32606231e+04 | 2.46366750e+04 2.33089540e+04 -3.32606231e+04 53 -8.29403299e+03 -1.54574352e+04 8.37903853e+03 | -8.29403299e+03 -1.54574352e+04 8.37903853e+03 54 -1.57682337e+04 -7.59894117e+03 -1.94551703e+04 | -1.57682337e+04 -7.59894117e+03 -1.94551703e+04 55 1.54877797e+04 7.90153649e+03 1.95827595e+04 | 1.54877797e+04 7.90153649e+03 1.95827595e+04 56 1.50902197e+03 -6.52458634e+03 -1.97221634e+03 | 1.50902197e+03 -6.52458634e+03 -1.97221634e+03 57 -3.61763006e+04 -1.85138834e+04 2.30420404e+03 | -3.61763006e+04 -1.85138834e+04 2.30420404e+03 58 3.74945386e+04 1.96154242e+04 -1.33657635e+03 | 3.74945386e+04 1.96154242e+04 -1.33657635e+03 59 -3.19010272e+00 -1.26479351e+00 4.80324161e+00 | -3.19010272e+00 -1.26479351e+00 4.80324161e+00 60 -2.34713207e+02 -3.40506332e+02 3.49164423e+02 | -2.34713207e+02 -3.40506332e+02 3.49164423e+02 61 1.60250856e+02 1.34378971e+02 1.97265498e+02 | 1.60250856e+02 1.34378971e+02 1.97265498e+02 62 5.16294548e+03 9.29525507e+03 -1.39745823e+04 | 5.16294548e+03 9.29525507e+03 -1.39745823e+04 63 3.18237630e+03 6.12836044e+03 5.63759477e+03 | 3.18237630e+03 6.12836044e+03 5.63759477e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [54, 63, 12, 60, 21, 50, 58, 29, 39, 35, 25, 41, 2, 47, 27, 49, 30, 48, 52, 33, 62, 4, 31, 38, 45, 10, 61, 14, 40, 7, 16, 22, 59, 19, 51, 9, 53, 43, 23, 8, 28, 11, 55, 37, 46, 24, 44, 13, 17, 15, 5, 34, 18, 36, 0, 42, 57, 56, 6, 32, 3, 26, 20, 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)) = 12004.2301864 V(r_1,...,r_N) = 12004.2301864 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 -7.88999234e+03 -5.89918986e+03 -4.66075016e+03 | -7.88999234e+03 -5.89918986e+03 -4.66075016e+03 1 7.89794337e+03 5.90496320e+03 4.66702068e+03 | 7.89794337e+03 5.90496320e+03 4.66702068e+03 2 1.24438647e+00 4.89497822e+00 7.25230644e+00 | 1.24438647e+00 4.89497822e+00 7.25230644e+00 3 -6.94321881e+01 -5.01607885e+01 3.07656147e+01 | -6.94321881e+01 -5.01607885e+01 3.07656147e+01 4 -1.72813218e-01 9.48531540e+00 -4.57194482e-01 | -1.72813218e-01 9.48531540e+00 -4.57194482e-01 5 -2.71600987e+03 -1.94867143e+03 5.05539831e+03 | -2.71600987e+03 -1.94867143e+03 5.05539831e+03 6 -3.58271992e+04 -2.36244723e+04 -3.76180452e+04 | -3.58271992e+04 -2.36244723e+04 -3.76180452e+04 7 3.58417474e+04 2.36279169e+04 3.76123760e+04 | 3.58417474e+04 2.36279169e+04 3.76123760e+04 8 8.64368747e-01 4.31881510e+00 5.56452215e+00 | 8.64368747e-01 4.31881510e+00 5.56452215e+00 9 2.89247586e+02 -1.44343230e+02 -2.04084092e+01 | 2.89247586e+02 -1.44343230e+02 -2.04084092e+01 10 -1.32974541e+03 -1.73349455e+03 -9.99426268e+02 | -1.32974541e+03 -1.73349455e+03 -9.99426268e+02 11 1.32232399e+03 1.73253801e+03 1.00527796e+03 | 1.32232399e+03 1.73253801e+03 1.00527796e+03 12 -9.88297992e+02 -7.17085572e+02 -3.09125992e+02 | -9.88297992e+02 -7.17085572e+02 -3.09125992e+02 13 9.75608331e+02 7.26670358e+02 3.09685993e+02 | 9.75608331e+02 7.26670358e+02 3.09685993e+02 14 2.43091981e+03 2.09551782e+03 -5.02059346e+03 | 2.43091981e+03 2.09551782e+03 -5.02059346e+03 15 -9.81408788e+00 -5.83692520e+00 -7.54299009e+00 | -9.81408788e+00 -5.83692520e+00 -7.54299009e+00 16 1.84090188e+00 -8.65491224e+00 -2.05040596e+00 | 1.84090188e+00 -8.65491224e+00 -2.05040596e+00 17 1.97517683e+03 -2.16458462e+03 -9.16912737e+02 | 1.97517683e+03 -2.16458462e+03 -9.16912737e+02 18 4.58112712e+01 2.03668351e+01 -3.81685159e+01 | 4.58112712e+01 2.03668351e+01 -3.81685159e+01 19 -2.59118742e+01 1.54992069e+01 -2.52815876e+01 | -2.59118742e+01 1.54992069e+01 -2.52815876e+01 20 2.36820502e+01 -3.06998912e+01 1.80982981e+01 | 2.36820502e+01 -3.06998912e+01 1.80982981e+01 21 -4.04426607e+02 -1.55573971e+02 1.34480988e+02 | -4.04426607e+02 -1.55573971e+02 1.34480988e+02 22 -2.02845298e+03 2.17668885e+03 9.58049899e+02 | -2.02845298e+03 2.17668885e+03 9.58049899e+02 23 4.79784517e+00 -8.34656630e+00 1.70803766e+00 | 4.79784517e+00 -8.34656630e+00 1.70803766e+00 24 6.64120571e+01 5.13073809e+01 -1.48305492e+01 | 6.64120571e+01 5.13073809e+01 -1.48305492e+01 25 -9.13402356e+03 -8.19324456e+03 8.32822279e+03 | -9.13402356e+03 -8.19324456e+03 8.32822279e+03 26 9.09738071e+03 8.16740775e+03 -8.32836321e+03 | 9.09738071e+03 8.16740775e+03 -8.32836321e+03 27 2.51299198e+01 1.78351463e+01 1.25114972e+01 | 2.51299198e+01 1.78351463e+01 1.25114972e+01 28 -5.21021215e+00 3.33724228e+00 -2.43482717e-01 | -5.21021215e+00 3.33724228e+00 -2.43482717e-01 29 1.25848334e+03 -1.21236404e+03 -2.68031389e+02 | 1.25848334e+03 -1.21236404e+03 -2.68031389e+02 30 4.31910512e+02 1.17920614e+02 -1.08938388e+02 | 4.31910512e+02 1.17920614e+02 -1.08938388e+02 31 -4.65590725e+03 5.84754130e+03 -2.35261292e+03 | -4.65590725e+03 5.84754130e+03 -2.35261292e+03 32 -2.65324292e+02 -2.60568050e+02 -1.33771661e+02 | -2.65324292e+02 -2.60568050e+02 -1.33771661e+02 33 -3.72414401e+01 2.61031451e+02 1.27086309e+02 | -3.72414401e+01 2.61031451e+02 1.27086309e+02 34 3.16445988e+02 8.05253479e+00 1.52471322e+01 | 3.16445988e+02 8.05253479e+00 1.52471322e+01 35 6.58869627e-02 -3.21116571e+00 1.60163819e+00 | 6.58869627e-02 -3.21116571e+00 1.60163819e+00 36 -1.94957641e+02 -1.36063334e+02 -1.18806000e+02 | -1.94957641e+02 -1.36063334e+02 -1.18806000e+02 37 -4.87572215e+03 -7.17754747e+03 2.08913173e+03 | -4.87572215e+03 -7.17754747e+03 2.08913173e+03 38 -4.77270084e+02 -1.14586572e+03 -1.37018406e+03 | -4.77270084e+02 -1.14586572e+03 -1.37018406e+03 39 4.52801738e+02 1.06928721e+03 1.37508349e+03 | 4.52801738e+02 1.06928721e+03 1.37508349e+03 40 4.97343267e-01 1.61095885e+01 -3.83601386e-01 | 4.97343267e-01 1.61095885e+01 -3.83601386e-01 41 -4.11883653e+03 -1.46749204e+03 1.41544783e+03 | -4.11883653e+03 -1.46749204e+03 1.41544783e+03 42 4.11019948e+03 1.46947039e+03 -1.42041443e+03 | 4.11019948e+03 1.46947039e+03 -1.42041443e+03 43 2.79561670e+01 -4.27130042e+01 -1.63302612e+01 | 2.79561670e+01 -4.27130042e+01 -1.63302612e+01 44 4.89114470e+00 5.22593574e+00 1.82634550e-01 | 4.89114470e+00 5.22593574e+00 1.82634550e-01 45 -7.38625450e+00 1.23062488e+00 -5.72476038e+00 | -7.38625450e+00 1.23062488e+00 -5.72476038e+00 46 5.07139583e+03 7.32427329e+03 -1.99663904e+03 | 5.07139583e+03 7.32427329e+03 -1.99663904e+03 47 2.53859680e+00 5.82789784e+00 -9.93472747e+00 | 2.53859680e+00 5.82789784e+00 -9.93472747e+00 48 -1.72444482e+02 -9.24765645e+01 -1.00848147e+02 | -1.72444482e+02 -9.24765645e+01 -1.00848147e+02 49 2.24363970e+02 9.86196778e+01 3.18720601e+00 | 2.24363970e+02 9.86196778e+01 3.18720601e+00 50 -2.27428816e+01 -9.46146930e+00 -1.03290612e+01 | -2.27428816e+01 -9.46146930e+00 -1.03290612e+01 51 1.06387072e+01 2.32488816e+01 2.20071949e+00 | 1.06387072e+01 2.32488816e+01 2.20071949e+00 52 2.10694642e+01 3.60783253e+01 7.48085188e+01 | 2.10694642e+01 3.60783253e+01 7.48085188e+01 53 -2.60937988e+01 -8.72240632e+00 2.78772846e+01 | -2.60937988e+01 -8.72240632e+00 2.78772846e+01 54 -2.79895558e+01 3.08363364e+01 6.61092387e+00 | -2.79895558e+01 3.08363364e+01 6.61092387e+00 55 3.08897875e-01 -6.44904726e+00 -7.61403865e+00 | 3.08897875e-01 -6.44904726e+00 -7.61403865e+00 56 -2.72459421e-01 2.20845331e+00 -2.05601442e+00 | -2.72459421e-01 2.20845331e+00 -2.05601442e+00 57 8.61848416e+01 -1.66211116e+02 -6.27356387e+01 | 8.61848416e+01 -1.66211116e+02 -6.27356387e+01 58 3.38642971e+03 -4.64338683e+03 2.61826311e+03 | 3.38642971e+03 -4.64338683e+03 2.61826311e+03 59 -2.85752789e+00 -4.32243868e+00 -1.23685738e-01 | -2.85752789e+00 -4.32243868e+00 -1.23685738e-01 60 -5.14086693e+01 2.41356398e+01 6.19333673e+00 | -5.14086693e+01 2.41356398e+01 6.19333673e+00 61 5.03196660e+00 1.42763059e+01 5.12359839e+00 | 5.03196660e+00 1.42763059e+01 5.12359839e+00 62 -4.12703745e+01 1.55015345e+02 4.20935378e+01 | -4.12703745e+01 1.55015345e+02 4.20935378e+01 63 -4.92982109e+00 -7.92377453e+00 -8.87387910e+00 | -4.92982109e+00 -7.92377453e+00 -8.87387910e+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 = [62, 46, 37, 52, 24, 39, 30, 54, 10, 28, 8, 14, 41, 33, 11, 38, 35, 27, 55, 36, 42, 49, 56, 44, 4, 59, 60, 17, 9, 53, 6, 50, 58, 13, 63, 16, 19, 2, 15, 5, 48, 12, 20, 51, 23, 61, 1, 57, 40, 21, 31, 43, 3, 29, 7, 18, 22, 47, 32, 25, 26, 45, 0, 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)) = 3390676.6644 V(r_1,...,r_N) = 3390676.6644 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 -1.11815167e+05 -1.96414891e+05 -4.85255287e+04 | -1.11815167e+05 -1.96414891e+05 -4.85255287e+04 1 4.78551320e+04 1.30496563e+05 5.91996141e+04 | 4.78551320e+04 1.30496563e+05 5.91996141e+04 2 -3.77019409e+05 -1.77685606e+05 -6.06403131e+05 | -3.77019409e+05 -1.77685606e+05 -6.06403131e+05 3 4.05992733e+05 2.64298039e+05 5.72782943e+05 | 4.05992733e+05 2.64298039e+05 5.72782943e+05 4 -1.47095489e+03 -1.25792320e+03 -1.79523442e+03 | -1.47095489e+03 -1.25792320e+03 -1.79523442e+03 5 2.50399457e+05 8.46522078e+04 -1.46118542e+05 | 2.50399457e+05 8.46522078e+04 -1.46118542e+05 6 -7.31428097e+03 -8.82344509e+03 -1.33968537e+04 | -7.31428097e+03 -8.82344509e+03 -1.33968537e+04 7 3.10285963e+03 1.80803326e+03 1.42469306e+04 | 3.10285963e+03 1.80803326e+03 1.42469306e+04 8 -1.72371483e+03 -1.17985355e+03 -9.01886761e+02 | -1.72371483e+03 -1.17985355e+03 -9.01886761e+02 9 -3.79415827e+05 -5.40800978e+05 3.88321564e+05 | -3.79415827e+05 -5.40800978e+05 3.88321564e+05 10 3.12187463e+05 4.77526133e+05 -4.26148549e+05 | 3.12187463e+05 4.77526133e+05 -4.26148549e+05 11 6.25344009e+04 7.43364221e+04 2.59122381e+04 | 6.25344009e+04 7.43364221e+04 2.59122381e+04 12 6.89759660e+03 -1.42903897e+04 7.26946101e+03 | 6.89759660e+03 -1.42903897e+04 7.26946101e+03 13 8.26700991e+03 -3.37397763e+03 -6.89030965e+03 | 8.26700991e+03 -3.37397763e+03 -6.89030965e+03 14 3.87559231e+04 -2.26172597e+04 1.06430558e+04 | 3.87559231e+04 -2.26172597e+04 1.06430558e+04 15 -3.40349466e+03 -7.73125376e+03 6.74961407e+03 | -3.40349466e+03 -7.73125376e+03 6.74961407e+03 16 -4.06345817e+04 -3.82126649e+04 -1.48054762e+04 | -4.06345817e+04 -3.82126649e+04 -1.48054762e+04 17 1.29851181e+04 -2.91304036e+04 7.21834996e+04 | 1.29851181e+04 -2.91304036e+04 7.21834996e+04 18 1.31327049e+04 6.46569371e+04 -7.90565563e+04 | 1.31327049e+04 6.46569371e+04 -7.90565563e+04 19 1.29879043e+04 6.86393887e+03 1.13059962e+04 | 1.29879043e+04 6.86393887e+03 1.13059962e+04 20 -4.51668383e+04 -1.47329533e+05 -3.40095461e+04 | -4.51668383e+04 -1.47329533e+05 -3.40095461e+04 21 5.15799144e+04 1.32575257e+05 1.88179037e+04 | 5.15799144e+04 1.32575257e+05 1.88179037e+04 22 -3.63378033e+03 -1.06049552e+03 7.59554469e+02 | -3.63378033e+03 -1.06049552e+03 7.59554469e+02 23 -5.02702694e+04 3.33318833e+04 -4.73752827e+04 | -5.02702694e+04 3.33318833e+04 -4.73752827e+04 24 -9.61803085e+06 -6.18560897e+06 -1.11984106e+07 | -9.61803085e+06 -6.18560897e+06 -1.11984106e+07 25 9.65937203e+06 6.14159304e+06 1.10839826e+07 | 9.65937203e+06 6.14159304e+06 1.10839826e+07 26 5.75340503e+02 9.64365870e+02 -8.78901700e+02 | 5.75340503e+02 9.64365870e+02 -8.78901700e+02 27 5.28439943e+02 1.35307096e+02 -2.07959727e+02 | 5.28439943e+02 1.35307096e+02 -2.07959727e+02 28 2.73520126e+04 8.74605804e+03 2.03010137e+03 | 2.73520126e+04 8.74605804e+03 2.03010137e+03 29 6.42145908e+03 -1.14734168e+04 -1.51276216e+03 | 6.42145908e+03 -1.14734168e+04 -1.51276216e+03 30 -5.70824899e+04 4.53528007e+04 1.02599621e+05 | -5.70824899e+04 4.53528007e+04 1.02599621e+05 31 -5.39718481e+03 5.31842787e+03 -7.42554024e+03 | -5.39718481e+03 5.31842787e+03 -7.42554024e+03 32 -3.41386328e+06 -2.28607647e+06 1.92618846e+05 | -3.41386328e+06 -2.28607647e+06 1.92618846e+05 33 3.28815883e+06 2.25814255e+06 -1.38248584e+05 | 3.28815883e+06 2.25814255e+06 -1.38248584e+05 34 -1.30612493e+05 -6.09302918e+04 1.00975096e+05 | -1.30612493e+05 -6.09302918e+04 1.00975096e+05 35 5.39960812e+05 -7.80315901e+05 -7.51280959e+05 | 5.39960812e+05 -7.80315901e+05 -7.51280959e+05 36 -7.89590724e+02 -1.00879712e+03 -1.38006931e+02 | -7.89590724e+02 -1.00879712e+03 -1.38006931e+02 37 -1.41232273e+05 -1.67219141e+05 8.70206247e+04 | -1.41232273e+05 -1.67219141e+05 8.70206247e+04 38 -2.13111129e+04 -1.61250342e+04 -3.39809010e+04 | -2.13111129e+04 -1.61250342e+04 -3.39809010e+04 39 1.97120310e+04 1.79743258e+04 3.59351864e+04 | 1.97120310e+04 1.79743258e+04 3.59351864e+04 40 9.28077908e+02 -8.48956725e+02 4.91210114e+02 | 9.28077908e+02 -8.48956725e+02 4.91210114e+02 41 -1.16801566e+06 -1.29435928e+06 7.19663092e+05 | -1.16801566e+06 -1.29435928e+06 7.19663092e+05 42 1.10816394e+06 1.53110250e+06 -9.00372735e+05 | 1.10816394e+06 1.53110250e+06 -9.00372735e+05 43 2.30619318e+03 1.21101205e+03 -6.90510264e+02 | 2.30619318e+03 1.21101205e+03 -6.90510264e+02 44 5.26283267e+04 -2.34437852e+05 1.88960590e+05 | 5.26283267e+04 -2.34437852e+05 1.88960590e+05 45 7.28495972e+02 5.93238234e+02 7.83962017e+02 | 7.28495972e+02 5.93238234e+02 7.83962017e+02 46 1.64205893e+05 -1.14632268e+06 -1.00004217e+06 | 1.64205893e+05 -1.14632268e+06 -1.00004217e+06 47 -4.52762925e+04 1.29907038e+06 9.22460666e+05 | -4.52762925e+04 1.29907038e+06 9.22460666e+05 48 -8.60697796e+03 -8.61814328e+02 -5.33579869e+03 | -8.60697796e+03 -8.61814328e+02 -5.33579869e+03 49 5.35464689e+04 -9.01196406e+04 2.44806912e+03 | 5.35464689e+04 -9.01196406e+04 2.44806912e+03 50 4.57784762e+04 -1.50701398e+04 6.98160063e+04 | 4.57784762e+04 -1.50701398e+04 6.98160063e+04 51 -1.85076312e+02 1.80029317e+03 -3.53473733e+02 | -1.85076312e+02 1.80029317e+03 -3.53473733e+02 52 -5.47675543e+05 7.77139647e+05 7.54115973e+05 | -5.47675543e+05 7.77139647e+05 7.54115973e+05 53 -8.60186519e+04 -1.77159390e+04 4.06171331e+04 | -8.60186519e+04 -1.77159390e+04 4.06171331e+04 54 -5.78127505e+04 8.26945394e+04 -5.39048203e+03 | -5.78127505e+04 8.26945394e+04 -5.39048203e+03 55 1.02145884e+04 1.19327913e+04 1.21395421e+04 | 1.02145884e+04 1.19327913e+04 1.21395421e+04 56 -1.29865992e+05 -1.25461443e+05 -9.63236265e+04 | -1.29865992e+05 -1.25461443e+05 -9.63236265e+04 57 1.36587769e+05 1.26683353e+05 8.75821668e+04 | 1.36587769e+05 1.26683353e+05 8.75821668e+04 58 -3.06727013e+05 -3.10092177e+05 -2.93400887e+05 | -3.06727013e+05 -3.10092177e+05 -2.93400887e+05 59 3.07376301e+05 3.18537953e+05 3.04953070e+05 | 3.07376301e+05 3.18537953e+05 3.04953070e+05 60 2.44319369e+04 1.36417720e+04 -3.64491525e+03 | 2.44319369e+04 1.36417720e+04 -3.64491525e+03 61 3.88137719e+02 -1.66793807e+02 1.91232639e+02 | 3.88137719e+02 -1.66793807e+02 1.91232639e+02 62 8.14913054e+04 1.79733237e+04 -3.67743349e+04 | 8.14913054e+04 1.79733237e+04 -3.67743349e+04 63 2.83647601e+03 2.97033305e+03 2.26297792e+03 | 2.83647601e+03 2.97033305e+03 2.26297792e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [40, 60, 29, 43, 13, 15, 36, 57, 63, 21, 39, 53, 61, 4, 20, 5, 25, 45, 31, 47, 14, 9, 42, 41, 49, 16, 27, 26, 35, 2, 59, 18, 46, 56, 44, 28, 6, 51, 50, 10, 0, 23, 22, 3, 34, 17, 32, 19, 62, 24, 38, 37, 58, 11, 55, 54, 33, 7, 52, 30, 1, 12, 48, 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)) = 143392.490408 V(r_1,...,r_N) = 143392.490408 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 -1.51955485e+03 -8.13670163e+02 -9.46437145e+02 | -1.51955485e+03 -8.13670163e+02 -9.46437145e+02 1 1.12030642e+03 7.17834908e+02 3.98349947e+02 | 1.12030642e+03 7.17834908e+02 3.98349947e+02 2 -1.21442204e+05 -1.22510148e+05 -1.70755762e+05 | -1.21442204e+05 -1.22510148e+05 -1.70755762e+05 3 1.21462194e+05 1.22466568e+05 1.70734402e+05 | 1.21462194e+05 1.22466568e+05 1.70734402e+05 4 3.99513001e+02 3.96065494e+01 4.56587921e+02 | 3.99513001e+02 3.96065494e+01 4.56587921e+02 5 1.56596810e+03 -2.88970185e+03 4.85769051e+02 | 1.56596810e+03 -2.88970185e+03 4.85769051e+02 6 -1.08213339e+02 -8.21777793e+01 -1.42650647e+02 | -1.08213339e+02 -8.21777793e+01 -1.42650647e+02 7 7.30292902e+02 -3.55404650e+03 -8.87254551e+02 | 7.30292902e+02 -3.55404650e+03 -8.87254551e+02 8 -2.33868244e+02 -2.38159268e+02 -9.78259977e+01 | -2.33868244e+02 -2.38159268e+02 -9.78259977e+01 9 -1.92534716e+03 -1.00915537e+03 3.79004226e+02 | -1.92534716e+03 -1.00915537e+03 3.79004226e+02 10 2.15364241e+03 1.23565247e+03 -2.96440470e+02 | 2.15364241e+03 1.23565247e+03 -2.96440470e+02 11 1.99286534e+01 -1.49976546e+01 -7.69497624e+00 | 1.99286534e+01 -1.49976546e+01 -7.69497624e+00 12 -7.51808893e+02 -6.77894901e+02 1.35394081e+01 | -7.51808893e+02 -6.77894901e+02 1.35394081e+01 13 7.48611489e+02 6.81726840e+02 -1.42410455e+01 | 7.48611489e+02 6.81726840e+02 -1.42410455e+01 14 -9.89392387e+00 -1.30982758e+01 8.25259125e+00 | -9.89392387e+00 -1.30982758e+01 8.25259125e+00 15 8.05774127e+02 -5.00721065e+02 -3.76325773e+02 | 8.05774127e+02 -5.00721065e+02 -3.76325773e+02 16 -1.28137441e+03 -2.78424436e+02 -7.31272508e+02 | -1.28137441e+03 -2.78424436e+02 -7.31272508e+02 17 -1.50304823e+05 2.77261104e+05 -1.57936547e+05 | -1.50304823e+05 2.77261104e+05 -1.57936547e+05 18 -7.71866374e+03 -4.49495214e+03 -7.93627659e+03 | -7.71866374e+03 -4.49495214e+03 -7.93627659e+03 19 6.24331278e+03 5.36510609e+03 7.49494844e+03 | 6.24331278e+03 5.36510609e+03 7.49494844e+03 20 1.51658715e+05 -2.77119632e+05 1.58635506e+05 | 1.51658715e+05 -2.77119632e+05 1.58635506e+05 21 -2.67970265e+01 -1.58213515e+01 -1.60644793e+01 | -2.67970265e+01 -1.58213515e+01 -1.60644793e+01 22 -3.48558028e+02 -1.36810016e+03 -1.29979978e+03 | -3.48558028e+02 -1.36810016e+03 -1.29979978e+03 23 2.46614003e+02 1.53169705e+03 1.36068059e+03 | 2.46614003e+02 1.53169705e+03 1.36068059e+03 24 -8.21728921e+01 -3.46465144e+01 -1.21176329e+02 | -8.21728921e+01 -3.46465144e+01 -1.21176329e+02 25 -6.67430950e+03 1.18790636e+02 -5.21886760e+03 | -6.67430950e+03 1.18790636e+02 -5.21886760e+03 26 -6.75704710e+01 -1.20874199e+02 -1.23678809e+02 | -6.75704710e+01 -1.20874199e+02 -1.23678809e+02 27 1.02927906e+02 1.60956354e+02 7.83399764e+01 | 1.02927906e+02 1.60956354e+02 7.83399764e+01 28 6.73518627e+03 -2.94107480e+02 5.23117597e+03 | 6.73518627e+03 -2.94107480e+02 5.23117597e+03 29 5.05562205e+04 -3.57061896e+03 -6.65284689e+04 | 5.05562205e+04 -3.57061896e+03 -6.65284689e+04 30 -2.97899734e+04 -4.05484466e+04 -6.23589573e+04 | -2.97899734e+04 -4.05484466e+04 -6.23589573e+04 31 3.12048607e+04 3.98932928e+04 6.27972229e+04 | 3.12048607e+04 3.98932928e+04 6.27972229e+04 32 -1.98502182e+01 -2.47399320e+01 -4.88478869e+01 | -1.98502182e+01 -2.47399320e+01 -4.88478869e+01 33 -1.79413614e+05 1.97133731e+05 -1.62825821e+05 | -1.79413614e+05 1.97133731e+05 -1.62825821e+05 34 -1.18818634e+03 2.68759528e+03 -3.72001526e+02 | -1.18818634e+03 2.68759528e+03 -3.72001526e+02 35 -2.28910546e+04 2.26642571e+04 -3.83200818e+04 | -2.28910546e+04 2.26642571e+04 -3.83200818e+04 36 1.79316171e+05 -1.97235960e+05 1.62657298e+05 | 1.79316171e+05 -1.97235960e+05 1.62657298e+05 37 1.77059429e+02 5.89418645e+01 1.98990320e+02 | 1.77059429e+02 5.89418645e+01 1.98990320e+02 38 -1.23879203e+02 1.73951492e+01 -1.43281882e+02 | -1.23879203e+02 1.73951492e+01 -1.43281882e+02 39 6.97579710e+01 5.76125517e+01 1.55913590e+02 | 6.97579710e+01 5.76125517e+01 1.55913590e+02 40 -4.31454817e+02 -2.43958873e+03 -2.55040606e+03 | -4.31454817e+02 -2.43958873e+03 -2.55040606e+03 41 2.11036577e+03 6.11369486e+02 1.05831643e+03 | 2.11036577e+03 6.11369486e+02 1.05831643e+03 42 1.82387357e+01 -8.54418043e+02 -1.04280334e+03 | 1.82387357e+01 -8.54418043e+02 -1.04280334e+03 43 4.49908871e+01 3.55496770e+02 8.07818098e+02 | 4.49908871e+01 3.55496770e+02 8.07818098e+02 44 -2.29616840e+02 -2.23547890e+02 -3.52711985e+02 | -2.29616840e+02 -2.23547890e+02 -3.52711985e+02 45 2.31552038e+02 2.22800936e+02 3.52583821e+02 | 2.31552038e+02 2.22800936e+02 3.52583821e+02 46 2.11849564e+04 -2.09126609e+04 3.98208947e+04 | 2.11849564e+04 -2.09126609e+04 3.98208947e+04 47 3.37940058e+01 2.61167514e+01 4.37831785e+01 | 3.37940058e+01 2.61167514e+01 4.37831785e+01 48 -1.05480899e+03 3.88360355e+03 9.88668757e+02 | -1.05480899e+03 3.88360355e+03 9.88668757e+02 49 -3.45932747e+02 -7.94105372e+01 8.14478911e+02 | -3.45932747e+02 -7.94105372e+01 8.14478911e+02 50 6.50293817e+01 1.86334687e+01 -9.73980041e+02 | 6.50293817e+01 1.86334687e+01 -9.73980041e+02 51 2.49632782e+02 1.23017206e+02 8.58887834e+01 | 2.49632782e+02 1.23017206e+02 8.58887834e+01 52 1.78549685e+02 -1.05354723e+03 -1.27708996e+03 | 1.78549685e+02 -1.05354723e+03 -1.27708996e+03 53 -8.80906097e+01 9.88894773e+02 1.31563179e+03 | -8.80906097e+01 9.88894773e+02 1.31563179e+03 54 -8.78757578e+04 -1.54163922e+05 -5.28007048e+04 | -8.78757578e+04 -1.54163922e+05 -5.28007048e+04 55 8.78133609e+04 1.54200766e+05 5.28699864e+04 | 8.78133609e+04 1.54200766e+05 5.28699864e+04 56 -8.15050809e+02 4.67882757e+02 4.11639590e+02 | -8.15050809e+02 4.67882757e+02 4.11639590e+02 57 -1.54552600e+03 7.59708656e+02 -1.15606224e+03 | -1.54552600e+03 7.59708656e+02 -1.15606224e+03 58 -5.04779744e+04 3.44049797e+03 6.64548068e+04 | -5.04779744e+04 3.44049797e+03 6.64548068e+04 59 1.10599993e+02 2.42569021e+02 8.04866933e+01 | 1.10599993e+02 2.42569021e+02 8.04866933e+01 60 3.11469231e+02 -1.10672582e+03 2.10493093e+02 | 3.11469231e+02 -1.10672582e+03 2.10493093e+02 61 1.14135091e+03 7.79725121e+02 1.22309446e+03 | 1.14135091e+03 7.79725121e+02 1.22309446e+03 62 -1.37674782e+03 -1.11792609e+03 -7.57872829e+02 | -1.37674782e+03 -1.11792609e+03 -7.57872829e+02 63 1.35173180e+03 1.14889225e+03 7.92854409e+02 | 1.35173180e+03 1.14889225e+03 7.92854409e+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 = [42, 6, 28, 52, 21, 35, 1, 8, 7, 46, 25, 23, 18, 38, 44, 57, 58, 32, 12, 34, 33, 4, 29, 11, 39, 10, 47, 51, 2, 22, 63, 60, 17, 20, 19, 5, 48, 62, 13, 24, 59, 45, 0, 54, 14, 41, 9, 26, 36, 56, 61, 27, 3, 55, 43, 53, 49, 15, 16, 40, 31, 50, 37, 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)) = 30972.3585959 V(r_1,...,r_N) = 30972.3585959 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 5.42810213e-01 1.25265867e+00 6.99993408e-01 | 5.42810213e-01 1.25265867e+00 6.99993408e-01 1 2.79342199e+04 -1.27887892e+04 -1.14813567e+04 | 2.79342199e+04 -1.27887892e+04 -1.14813567e+04 2 -1.05809140e+01 -3.40666302e+00 -2.35825070e+01 | -1.05809140e+01 -3.40666302e+00 -2.35825070e+01 3 4.82449874e+02 -2.50188792e+03 -6.69555888e+02 | 4.82449874e+02 -2.50188792e+03 -6.69555888e+02 4 2.11083952e+00 -9.00302645e+01 4.70373593e+01 | 2.11083952e+00 -9.00302645e+01 4.70373593e+01 5 -6.62438114e+04 -1.34366886e+04 2.80641385e+04 | -6.62438114e+04 -1.34366886e+04 2.80641385e+04 6 -2.79780023e+04 1.28448453e+04 1.14336027e+04 | -2.79780023e+04 1.28448453e+04 1.14336027e+04 7 1.12490855e+04 -1.79905795e+04 -1.38282332e+04 | 1.12490855e+04 -1.79905795e+04 -1.38282332e+04 8 -3.75843019e+00 -1.03128841e+01 -1.26762098e+01 | -3.75843019e+00 -1.03128841e+01 -1.26762098e+01 9 2.85759165e+01 -3.51144719e+02 -2.05565999e+02 | 2.85759165e+01 -3.51144719e+02 -2.05565999e+02 10 -8.27042556e+02 -5.66616351e+02 -8.10424631e+02 | -8.27042556e+02 -5.66616351e+02 -8.10424631e+02 11 1.15373013e+03 8.63309970e+02 5.86813019e+02 | 1.15373013e+03 8.63309970e+02 5.86813019e+02 12 -7.33308855e+02 -5.80425544e+02 -1.03545762e+02 | -7.33308855e+02 -5.80425544e+02 -1.03545762e+02 13 7.32075641e+02 5.83168440e+02 1.09682570e+02 | 7.32075641e+02 5.83168440e+02 1.09682570e+02 14 6.59993150e+04 1.34406375e+04 -2.76296536e+04 | 6.59993150e+04 1.34406375e+04 -2.76296536e+04 15 -2.14197896e+04 -2.40645756e+04 -5.56341188e+02 | -2.14197896e+04 -2.40645756e+04 -5.56341188e+02 16 -1.99297859e+01 -1.40472334e+01 -9.94520248e+00 | -1.99297859e+01 -1.40472334e+01 -9.94520248e+00 17 4.84466030e+01 -3.64646640e+02 -1.44957007e+02 | 4.84466030e+01 -3.64646640e+02 -1.44957007e+02 18 2.85732326e+02 8.40528062e+01 -2.57340206e+02 | 2.85732326e+02 8.40528062e+01 -2.57340206e+02 19 5.04331696e+01 1.00768722e+02 4.05005704e+01 | 5.04331696e+01 1.00768722e+02 4.05005704e+01 20 -5.26090727e+02 2.54495272e+03 6.52059045e+02 | -5.26090727e+02 2.54495272e+03 6.52059045e+02 21 5.61488992e+03 -1.38798286e+04 -1.21169847e+04 | 5.61488992e+03 -1.38798286e+04 -1.21169847e+04 22 -3.70084103e+02 2.03797237e+02 3.64302273e+02 | -3.70084103e+02 2.03797237e+02 3.64302273e+02 23 -2.21409371e+02 2.53690614e+02 -1.04574948e+02 | -2.21409371e+02 2.53690614e+02 -1.04574948e+02 24 1.89533066e+01 1.64358375e+01 -2.71483265e+01 | 1.89533066e+01 1.64358375e+01 -2.71483265e+01 25 -9.01968267e+01 -1.76457303e+02 2.09442290e+02 | -9.01968267e+01 -1.76457303e+02 2.09442290e+02 26 7.61321309e+01 1.74339419e+02 -2.21963524e+02 | 7.61321309e+01 1.74339419e+02 -2.21963524e+02 27 3.89859942e+00 3.76967372e+00 2.01324876e+00 | 3.89859942e+00 3.76967372e+00 2.01324876e+00 28 1.83410713e+04 2.16858434e+04 -1.86088478e+03 | 1.83410713e+04 2.16858434e+04 -1.86088478e+03 29 3.18770631e+03 2.37073427e+03 2.27739168e+03 | 3.18770631e+03 2.37073427e+03 2.27739168e+03 30 9.97861802e+02 6.59943618e+02 -8.86040437e+02 | 9.97861802e+02 6.59943618e+02 -8.86040437e+02 31 9.67641003e-01 4.81344909e+01 -5.83191827e+01 | 9.67641003e-01 4.81344909e+01 -5.83191827e+01 32 -2.61062076e+02 -4.23984707e+02 -3.37476025e+02 | -2.61062076e+02 -4.23984707e+02 -3.37476025e+02 33 1.04105456e+03 -1.67872321e+03 -2.65840197e+03 | 1.04105456e+03 -1.67872321e+03 -2.65840197e+03 34 -9.71279126e+03 -1.15094021e+04 -8.80888917e+03 | -9.71279126e+03 -1.15094021e+04 -8.80888917e+03 35 9.84731466e+03 1.13531040e+04 8.77286205e+03 | 9.84731466e+03 1.13531040e+04 8.77286205e+03 36 3.39227380e+02 -8.51152576e+02 1.64461315e+02 | 3.39227380e+02 -8.51152576e+02 1.64461315e+02 37 1.64048925e+02 -7.84249301e+01 3.67932700e+02 | 1.64048925e+02 -7.84249301e+01 3.67932700e+02 38 -1.66362243e+03 2.43383264e+03 2.21299539e+03 | -1.66362243e+03 2.43383264e+03 2.21299539e+03 39 2.32010596e+02 3.42695962e+02 4.05819520e+02 | 2.32010596e+02 3.42695962e+02 4.05819520e+02 40 -2.87194070e+01 -2.04075217e+01 2.11630111e+00 | -2.87194070e+01 -2.04075217e+01 2.11630111e+00 41 -7.28905244e+02 -1.86728890e+03 1.64743406e+03 | -7.28905244e+02 -1.86728890e+03 1.64743406e+03 42 5.93290739e+02 1.69077231e+03 -1.85530367e+03 | 5.93290739e+02 1.69077231e+03 -1.85530367e+03 43 8.12984261e+02 -6.21227025e+02 -4.93826611e+01 | 8.12984261e+02 -6.21227025e+02 -4.93826611e+01 44 -1.05063428e+00 -3.33612393e+02 -1.33858844e+02 | -1.05063428e+00 -3.33612393e+02 -1.33858844e+02 45 8.82266708e+00 3.27830275e+02 1.32039592e+02 | 8.82266708e+00 3.27830275e+02 1.32039592e+02 46 1.32534949e+02 2.41752222e+02 -1.74604238e+02 | 1.32534949e+02 2.41752222e+02 -1.74604238e+02 47 2.38087034e+01 2.37321978e+01 3.05773872e+01 | 2.38087034e+01 2.37321978e+01 3.05773872e+01 48 -1.13307299e+04 1.80391611e+04 1.37497332e+04 | -1.13307299e+04 1.80391611e+04 1.37497332e+04 49 -3.37712955e+03 1.31979452e+04 -4.24790084e+03 | -3.37712955e+03 1.31979452e+04 -4.24790084e+03 50 -6.54669847e+03 1.28225648e+04 1.29427528e+04 | -6.54669847e+03 1.28225648e+04 1.29427528e+04 51 -3.34182877e+01 4.58798509e+02 -1.41048476e+02 | -3.34182877e+01 4.58798509e+02 -1.41048476e+02 52 3.34733392e+03 -1.30792857e+04 4.37699507e+03 | 3.34733392e+03 -1.30792857e+04 4.37699507e+03 53 -1.60547222e+02 -2.75944510e+02 2.82364239e+02 | -1.60547222e+02 -2.75944510e+02 2.82364239e+02 54 -7.72185534e+01 3.11696473e+01 3.46367061e+01 | -7.72185534e+01 3.11696473e+01 3.46367061e+01 55 3.56810944e-01 -1.89818141e+00 -1.96224427e+00 | 3.56810944e-01 -1.89818141e+00 -1.96224427e+00 56 -3.17752204e+01 -1.38585916e+01 -1.46590533e+00 | -3.17752204e+01 -1.38585916e+01 -1.46590533e+00 57 3.90830368e+03 -1.23979960e+04 9.57200796e+02 | 3.90830368e+03 -1.23979960e+04 9.57200796e+02 58 -4.15286118e+03 1.44111556e+04 -3.64688972e+03 | -4.15286118e+03 1.44111556e+04 -3.64688972e+03 59 -3.23626252e+00 -2.35785662e+00 -7.12791404e-01 | -3.23626252e+00 -2.35785662e+00 -7.12791404e-01 60 -5.14905823e+02 -1.24563132e+03 3.14004963e+03 | -5.14905823e+02 -1.24563132e+03 3.14004963e+03 61 5.46380443e+01 1.83553347e+01 3.86794237e+01 | 5.46380443e+01 1.83553347e+01 3.86794237e+01 62 3.38518099e+02 -7.24913951e+01 1.18817732e+01 | 3.38518099e+02 -7.24913951e+01 1.18817732e+01 63 1.62296446e+01 2.05773173e+01 8.77521440e+00 | 1.62296446e+01 2.05773173e+01 8.77521440e+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 = [58, 11, 35, 33, 18, 47, 32, 43, 10, 53, 8, 1, 28, 46, 62, 49, 21, 31, 4, 48, 60, 16, 25, 51, 45, 22, 56, 36, 12, 42, 41, 17, 6, 3, 50, 2, 27, 40, 39, 38, 37, 30, 29, 7, 57, 24, 13, 5, 19, 15, 34, 23, 54, 9, 52, 63, 26, 44, 0, 61, 20, 59, 14, 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)) = 26311818.3921 V(r_1,...,r_N) = 26311818.3921 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 -6.25421601e+03 -4.45061592e+03 -5.33165342e+03 | -6.25421601e+03 -4.45061592e+03 -5.33165342e+03 1 -3.00251583e+05 2.33119278e+05 -3.00628807e+05 | -3.00251583e+05 2.33119278e+05 -3.00628807e+05 2 3.30241098e+04 3.11916364e+04 -3.86795689e+04 | 3.30241098e+04 3.11916364e+04 -3.86795689e+04 3 -6.64784365e+05 6.74144516e+05 3.50959950e+04 | -6.64784365e+05 6.74144516e+05 3.50959950e+04 4 2.82543624e+05 -2.69043964e+05 3.22826567e+05 | 2.82543624e+05 -2.69043964e+05 3.22826567e+05 5 -9.44046207e+03 -3.40769907e+03 -2.09198019e+04 | -9.44046207e+03 -3.40769907e+03 -2.09198019e+04 6 -1.55602492e+04 3.67463627e+03 1.37681127e+04 | -1.55602492e+04 3.67463627e+03 1.37681127e+04 7 -4.84134379e+03 -1.51758132e+05 8.83053506e+04 | -4.84134379e+03 -1.51758132e+05 8.83053506e+04 8 -1.06789455e+05 -1.35822851e+05 -6.91771113e+04 | -1.06789455e+05 -1.35822851e+05 -6.91771113e+04 9 1.28379866e+05 7.82857275e+04 5.94740069e+04 | 1.28379866e+05 7.82857275e+04 5.94740069e+04 10 7.77683590e+03 2.19399218e+04 -5.01108171e+04 | 7.77683590e+03 2.19399218e+04 -5.01108171e+04 11 2.46340533e+04 1.13870798e+04 1.83824490e+04 | 2.46340533e+04 1.13870798e+04 1.83824490e+04 12 -5.83071266e+04 -3.30956310e+04 -2.76798817e+04 | -5.83071266e+04 -3.30956310e+04 -2.76798817e+04 13 6.31383368e+04 2.81178414e+04 2.78066254e+04 | 6.31383368e+04 2.81178414e+04 2.78066254e+04 14 6.23051971e+05 -6.56701909e+05 2.41293477e+03 | 6.23051971e+05 -6.56701909e+05 2.41293477e+03 15 -1.94372686e+04 -5.76304217e+04 3.37024706e+04 | -1.94372686e+04 -5.76304217e+04 3.37024706e+04 16 -1.18150020e+03 -1.29632086e+03 -1.44415471e+03 | -1.18150020e+03 -1.29632086e+03 -1.44415471e+03 17 -1.63322752e+06 3.88218132e+06 -3.47706877e+06 | -1.63322752e+06 3.88218132e+06 -3.47706877e+06 18 -4.19012365e+07 -3.56766249e+07 -6.06282137e+07 | -4.19012365e+07 -3.56766249e+07 -6.06282137e+07 19 4.19001638e+07 3.56784166e+07 6.06262587e+07 | 4.19001638e+07 3.56784166e+07 6.06262587e+07 20 2.16551078e+06 -3.98526428e+06 2.67658606e+06 | 2.16551078e+06 -3.98526428e+06 2.67658606e+06 21 -1.47859066e+04 -1.01087868e+04 -2.02900816e+04 | -1.47859066e+04 -1.01087868e+04 -2.02900816e+04 22 -5.06391549e+05 2.46072269e+05 6.84706968e+05 | -5.06391549e+05 2.46072269e+05 6.84706968e+05 23 -4.99997241e+03 1.92454589e+04 -4.36403532e+03 | -4.99997241e+03 1.92454589e+04 -4.36403532e+03 24 -1.93187226e+04 -1.70700468e+04 -2.10584944e+04 | -1.93187226e+04 -1.70700468e+04 -2.10584944e+04 25 -1.01080939e+07 3.49614571e+05 -9.03378816e+06 | -1.01080939e+07 3.49614571e+05 -9.03378816e+06 26 -2.63102111e+04 -1.11167059e+04 -6.54664543e+03 | -2.63102111e+04 -1.11167059e+04 -6.54664543e+03 27 3.07055386e+04 1.90913864e+04 2.50231101e+03 | 3.07055386e+04 1.90913864e+04 2.50231101e+03 28 1.02197644e+07 -4.04651536e+05 8.92095535e+06 | 1.02197644e+07 -4.04651536e+05 8.92095535e+06 29 4.18862368e+06 -2.06083711e+06 -9.06342420e+05 | 4.18862368e+06 -2.06083711e+06 -9.06342420e+05 30 -6.85195461e+04 1.26536605e+05 9.07982292e+04 | -6.85195461e+04 1.26536605e+05 9.07982292e+04 31 -1.52501249e+04 2.06171957e+04 -2.88048778e+03 | -1.52501249e+04 2.06171957e+04 -2.88048778e+03 32 -1.44316782e+04 -5.30946367e+03 -7.69675729e+03 | -1.44316782e+04 -5.30946367e+03 -7.69675729e+03 33 2.02164586e+07 -1.85747790e+07 -6.22631954e+06 | 2.02164586e+07 -1.85747790e+07 -6.22631954e+06 34 1.68449305e+05 1.79496665e+04 -2.71657153e+05 | 1.68449305e+05 1.79496665e+04 -2.71657153e+05 35 -2.15569688e+04 8.43482559e+03 -2.44243372e+04 | -2.15569688e+04 8.43482559e+03 -2.44243372e+04 36 2.55622500e+04 -4.85326284e+04 5.15962821e+03 | 2.55622500e+04 -4.85326284e+04 5.15962821e+03 37 -4.43990817e+05 -3.76318014e+05 2.79846669e+05 | -4.43990817e+05 -3.76318014e+05 2.79846669e+05 38 -2.07858086e+07 1.80412717e+07 5.89050260e+06 | -2.07858086e+07 1.80412717e+07 5.89050260e+06 39 3.75882182e+05 5.71299285e+05 6.15913679e+05 | 3.75882182e+05 5.71299285e+05 6.15913679e+05 40 -6.56352077e+06 -3.67133428e+07 -6.69974420e+07 | -6.56352077e+06 -3.67133428e+07 -6.69974420e+07 41 6.61571513e+06 3.66558636e+07 6.69696299e+07 | 6.61571513e+06 3.66558636e+07 6.69696299e+07 42 -2.19645051e+04 -2.91087609e+04 -3.56215309e+04 | -2.19645051e+04 -2.91087609e+04 -3.56215309e+04 43 2.79829296e+07 -8.30448351e+06 -2.46453569e+07 | 2.79829296e+07 -8.30448351e+06 -2.46453569e+07 44 -4.82521542e+04 -8.41136189e+04 -5.00976368e+04 | -4.82521542e+04 -8.41136189e+04 -5.00976368e+04 45 5.08917818e+04 8.21825390e+04 5.24385204e+04 | 5.08917818e+04 8.21825390e+04 5.24385204e+04 46 4.37006200e+05 4.12003717e+05 -2.15862334e+05 | 4.37006200e+05 4.12003717e+05 -2.15862334e+05 47 -8.03825799e+05 1.00702066e+05 1.44806177e+06 | -8.03825799e+05 1.00702066e+05 1.44806177e+06 48 -4.04639758e+04 6.82029992e+03 2.79783749e+04 | -4.04639758e+04 6.82029992e+03 2.79783749e+04 49 -5.13916682e+04 -2.18863392e+04 -6.86704183e+03 | -5.13916682e+04 -2.18863392e+04 -6.86704183e+03 50 1.78656110e+04 4.93256889e+04 -2.02666268e+04 | 1.78656110e+04 4.93256889e+04 -2.02666268e+04 51 -5.74998958e+04 1.07103138e+05 -9.91857903e+04 | -5.74998958e+04 1.07103138e+05 -9.91857903e+04 52 -6.21955731e+04 -6.41225840e+04 -4.43616013e+04 | -6.21955731e+04 -6.41225840e+04 -4.43616013e+04 53 6.28614250e+04 3.14813298e+04 1.20577107e+05 | 6.28614250e+04 3.14813298e+04 1.20577107e+05 54 -1.31599364e+03 -5.27712488e+02 -5.50275195e+02 | -1.31599364e+03 -5.27712488e+02 -5.50275195e+02 55 1.10874640e+03 6.97512176e+02 6.50006037e+02 | 1.10874640e+03 6.97512176e+02 6.50006037e+02 56 1.94450580e+04 -1.19162082e+04 1.83921674e+04 | 1.94450580e+04 -1.19162082e+04 1.83921674e+04 57 5.00277961e+03 1.59589421e+04 -1.34982812e+04 | 5.00277961e+03 1.59589421e+04 -1.34982812e+04 58 -4.17450821e+06 2.03418655e+06 8.94777106e+05 | -4.17450821e+06 2.03418655e+06 8.94777106e+05 59 7.34111090e+03 1.14824112e+04 1.33638176e+04 | 7.34111090e+03 1.14824112e+04 1.33638176e+04 60 -2.71412809e+07 8.20042555e+06 2.32488383e+07 | -2.71412809e+07 8.20042555e+06 2.32488383e+07 61 3.98042672e+02 2.94801956e+02 2.96631171e+02 | 3.98042672e+02 2.94801956e+02 2.96631171e+02 62 4.92470125e+04 -7.61699250e+04 6.67652810e+04 | 4.92470125e+04 -7.61699250e+04 6.67652810e+04 63 1.35072918e+04 1.83719122e+04 1.69587110e+04 | 1.35072918e+04 1.83719122e+04 1.69587110e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [29, 23, 5, 27, 62, 2, 45, 33, 40, 19, 35, 15, 43, 47, 32, 11, 39, 51, 46, 9, 25, 57, 56, 1, 26, 20, 24, 3, 42, 0, 50, 55, 14, 7, 44, 10, 63, 61, 41, 16, 8, 38, 28, 12, 34, 6, 18, 13, 53, 58, 30, 17, 60, 48, 59, 31, 22, 21, 49, 54, 52, 37, 4, 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)) = 17374.5583497 V(r_1,...,r_N) = 17374.5583497 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 -6.32635438e+01 -4.74769703e+01 -1.80105398e+01 | -6.32635438e+01 -4.74769703e+01 -1.80105398e+01 1 -1.64430718e+04 -1.21867430e+04 9.22912914e+03 | -1.64430718e+04 -1.21867430e+04 9.22912914e+03 2 1.65212967e+04 1.23465913e+04 -9.40662601e+03 | 1.65212967e+04 1.23465913e+04 -9.40662601e+03 3 3.83711042e+02 -1.72402376e+03 -3.08976951e+03 | 3.83711042e+02 -1.72402376e+03 -3.08976951e+03 4 -6.69207046e+01 -1.69954314e+02 1.40980228e+02 | -6.69207046e+01 -1.69954314e+02 1.40980228e+02 5 -1.84774703e+03 2.05515862e+03 -2.07088551e+03 | -1.84774703e+03 2.05515862e+03 -2.07088551e+03 6 -2.50926070e+01 1.69220725e+01 2.25159363e+01 | -2.50926070e+01 1.69220725e+01 2.25159363e+01 7 -2.31061270e+02 -2.65471664e+02 1.49891905e+02 | -2.31061270e+02 -2.65471664e+02 1.49891905e+02 8 -6.70322432e+00 -2.97252185e-02 2.29411957e-01 | -6.70322432e+00 -2.97252185e-02 2.29411957e-01 9 -1.17348584e+03 2.01430987e+03 -3.24369024e+03 | -1.17348584e+03 2.01430987e+03 -3.24369024e+03 10 -9.31026818e+01 -1.41915263e+03 -3.48952212e+02 | -9.31026818e+01 -1.41915263e+03 -3.48952212e+02 11 4.17882798e+02 1.55067010e+03 1.05879271e+02 | 4.17882798e+02 1.55067010e+03 1.05879271e+02 12 -8.77984460e+01 -2.91161289e+03 1.96314851e+03 | -8.77984460e+01 -2.91161289e+03 1.96314851e+03 13 1.68581369e+03 3.30286132e+02 1.18903857e+03 | 1.68581369e+03 3.30286132e+02 1.18903857e+03 14 -5.97821799e+02 5.15167433e+02 2.04218758e+02 | -5.97821799e+02 5.15167433e+02 2.04218758e+02 15 1.01795865e+04 -1.28019861e+04 -2.60789994e+04 | 1.01795865e+04 -1.28019861e+04 -2.60789994e+04 16 -4.99487922e+00 -4.10847578e+00 2.77896609e+00 | -4.99487922e+00 -4.10847578e+00 2.77896609e+00 17 5.02907521e+02 -2.81789792e+02 -3.97299667e+02 | 5.02907521e+02 -2.81789792e+02 -3.97299667e+02 18 -8.15472735e+01 4.39685641e+01 -4.14010278e+02 | -8.15472735e+01 4.39685641e+01 -4.14010278e+02 19 1.99392731e+03 5.75325983e+01 -8.47238694e+02 | 1.99392731e+03 5.75325983e+01 -8.47238694e+02 20 -3.72832255e+03 -2.38114607e+03 8.47836342e+02 | -3.72832255e+03 -2.38114607e+03 8.47836342e+02 21 3.49846397e+03 3.95477549e+03 2.59902186e+03 | 3.49846397e+03 3.95477549e+03 2.59902186e+03 22 -9.64616523e+02 1.68525898e+02 8.64553855e+01 | -9.64616523e+02 1.68525898e+02 8.64553855e+01 23 -1.74329880e+03 3.22895649e+02 1.15172308e+03 | -1.74329880e+03 3.22895649e+02 1.15172308e+03 24 -1.45472620e+01 -3.94252603e+01 -2.57219244e+01 | -1.45472620e+01 -3.94252603e+01 -2.57219244e+01 25 1.02444143e+04 -1.08462077e+04 -8.40239301e+03 | 1.02444143e+04 -1.08462077e+04 -8.40239301e+03 26 1.49463176e+03 1.17588942e+03 -2.29333734e+03 | 1.49463176e+03 1.17588942e+03 -2.29333734e+03 27 7.14924756e-02 1.84358405e+00 7.12173251e+00 | 7.14924756e-02 1.84358405e+00 7.12173251e+00 28 -6.32292571e-02 -5.87275283e-01 1.76992493e+01 | -6.32292571e-02 -5.87275283e-01 1.76992493e+01 29 3.08759025e+02 -3.26013042e+02 -2.50761235e+02 | 3.08759025e+02 -3.26013042e+02 -2.50761235e+02 30 -1.14379710e+04 9.84494558e+03 1.03931977e+04 | -1.14379710e+04 9.84494558e+03 1.03931977e+04 31 -6.99995217e+01 6.82695710e+01 8.98507538e+00 | -6.99995217e+01 6.82695710e+01 8.98507538e+00 32 -3.95363397e+00 -4.40023508e+00 -1.60025226e+01 | -3.95363397e+00 -4.40023508e+00 -1.60025226e+01 33 7.74426479e+02 -1.10242083e+03 2.11272269e+02 | 7.74426479e+02 -1.10242083e+03 2.11272269e+02 34 -1.32815509e+02 9.34871051e+01 1.98050463e+02 | -1.32815509e+02 9.34871051e+01 1.98050463e+02 35 -2.01946760e+03 -2.45639269e+03 1.16279377e+03 | -2.01946760e+03 -2.45639269e+03 1.16279377e+03 36 -1.60567484e+01 -2.05893133e+02 -3.46854735e+01 | -1.60567484e+01 -2.05893133e+02 -3.46854735e+01 37 5.79435443e+00 2.10990059e+02 4.60497222e+01 | 5.79435443e+00 2.10990059e+02 4.60497222e+01 38 -7.85425980e+02 1.11425802e+03 -2.03637321e+02 | -7.85425980e+02 1.11425802e+03 -2.03637321e+02 39 -1.26252024e+01 -1.02808628e+01 1.53709126e+01 | -1.26252024e+01 -1.02808628e+01 1.53709126e+01 40 1.92502972e+03 -2.19327684e+03 2.00290263e+03 | 1.92502972e+03 -2.19327684e+03 2.00290263e+03 41 -1.32234796e+02 -5.36635257e+02 -9.33242578e+02 | -1.32234796e+02 -5.36635257e+02 -9.33242578e+02 42 -3.08715029e+01 1.67940348e+01 -1.01471499e+01 | -3.08715029e+01 1.67940348e+01 -1.01471499e+01 43 7.62207719e+00 5.09906558e+00 1.76574981e+01 | 7.62207719e+00 5.09906558e+00 1.76574981e+01 44 5.83940519e+02 -3.13458780e+02 3.64573050e+02 | 5.83940519e+02 -3.13458780e+02 3.64573050e+02 45 1.71099120e-01 4.43364370e+00 3.26364566e-02 | 1.71099120e-01 4.43364370e+00 3.26364566e-02 46 -4.27314827e+02 8.16302535e+02 5.29131952e+02 | -4.27314827e+02 8.16302535e+02 5.29131952e+02 47 -3.33905154e+02 -2.50093546e+02 1.16054988e+02 | -3.33905154e+02 -2.50093546e+02 1.16054988e+02 48 -7.07787563e+03 -8.57401727e+03 -8.71889258e+03 | -7.07787563e+03 -8.57401727e+03 -8.71889258e+03 49 6.96851117e+03 8.59738908e+03 8.58697104e+03 | 6.96851117e+03 8.59738908e+03 8.58697104e+03 50 7.72138396e+01 -5.45825129e+01 1.80293092e+02 | 7.72138396e+01 -5.45825129e+01 1.80293092e+02 51 -1.74945312e+02 2.66136066e+02 -1.42446338e+02 | -1.74945312e+02 2.66136066e+02 -1.42446338e+02 52 1.38015916e+02 -6.74244449e+01 1.24688649e+02 | 1.38015916e+02 -6.74244449e+01 1.24688649e+02 53 -1.24669956e+03 -1.04099510e+03 1.64610975e+03 | -1.24669956e+03 -1.04099510e+03 1.64610975e+03 54 -1.31243464e+02 4.61408651e+01 -1.50693912e+01 | -1.31243464e+02 4.61408651e+01 -1.50693912e+01 55 5.50737304e+01 4.13113041e+01 6.32749513e+01 | 5.50737304e+01 4.13113041e+01 6.32749513e+01 56 -8.44710079e+03 1.49736062e+04 2.44339838e+04 | -8.44710079e+03 1.49736062e+04 2.44339838e+04 57 1.33848456e+03 -1.18754809e+03 -3.70984738e+02 | 1.33848456e+03 -1.18754809e+03 -3.70984738e+02 58 -3.33092826e+02 2.16579752e+02 2.03743930e+02 | -3.33092826e+02 2.16579752e+02 2.03743930e+02 59 9.46027875e+01 7.47590175e+01 9.23571171e+01 | 9.46027875e+01 7.47590175e+01 9.23571171e+01 60 -2.10673880e+03 -1.51954978e+03 -3.22566385e+02 | -2.10673880e+03 -1.51954978e+03 -3.22566385e+02 61 2.46599059e+03 1.80756882e+03 2.51664711e+02 | 2.46599059e+03 1.80756882e+03 2.51664711e+02 62 -1.13409593e+03 1.11005573e+03 -2.51812786e+03 | -1.13409593e+03 1.11005573e+03 -2.51812786e+03 63 1.56155038e+03 1.06003492e+03 1.80666984e+03 | 1.56155038e+03 1.06003492e+03 1.80666984e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [22, 46, 40, 42, 23, 49, 36, 15, 14, 52, 51, 33, 25, 50, 8, 7, 47, 53, 48, 35, 43, 32, 0, 4, 29, 12, 61, 59, 58, 24, 45, 56, 21, 11, 55, 19, 6, 57, 41, 44, 2, 38, 3, 20, 39, 30, 1, 16, 18, 5, 13, 10, 9, 17, 62, 34, 31, 37, 28, 27, 63, 26, 54, 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)) = 14222344.5188 V(r_1,...,r_N) = 14222344.5188 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 -3.41489281e+02 -4.51798616e+02 -5.21583476e+02 | -3.41489281e+02 -4.51798616e+02 -5.21583476e+02 1 1.24258197e+05 -7.69056394e+04 -3.55937020e+04 | 1.24258197e+05 -7.69056394e+04 -3.55937020e+04 2 4.44398809e+03 -4.12592874e+03 -3.89289644e+03 | 4.44398809e+03 -4.12592874e+03 -3.89289644e+03 3 3.02486194e+06 -1.01028485e+06 1.74502423e+05 | 3.02486194e+06 -1.01028485e+06 1.74502423e+05 4 1.18664370e+04 -1.63316644e+04 1.11345610e+04 | 1.18664370e+04 -1.63316644e+04 1.11345610e+04 5 -2.00733910e+03 -1.07927561e+04 -3.34367671e+03 | -2.00733910e+03 -1.07927561e+04 -3.34367671e+03 6 -1.36465536e+05 9.16414402e+04 2.43529826e+04 | -1.36465536e+05 9.16414402e+04 2.43529826e+04 7 9.95591306e+06 -2.77058521e+07 -1.99631960e+07 | 9.95591306e+06 -2.77058521e+07 -1.99631960e+07 8 -2.82369730e+04 -4.28961485e+03 -7.46121477e+04 | -2.82369730e+04 -4.28961485e+03 -7.46121477e+04 9 2.43518052e+04 4.66458823e+03 7.26795828e+04 | 2.43518052e+04 4.66458823e+03 7.26795828e+04 10 -9.62142936e+00 -4.79669895e+02 -6.14688742e+02 | -9.62142936e+00 -4.79669895e+02 -6.14688742e+02 11 1.62963944e+03 -2.20643440e+03 -6.24420414e+02 | 1.62963944e+03 -2.20643440e+03 -6.24420414e+02 12 -7.91064791e+03 -6.50466384e+03 -1.40118148e+04 | -7.91064791e+03 -6.50466384e+03 -1.40118148e+04 13 1.27716245e+04 4.64616639e+03 1.53875784e+04 | 1.27716245e+04 4.64616639e+03 1.53875784e+04 14 1.03329928e+03 -3.93902004e+03 -1.69295352e+04 | 1.03329928e+03 -3.93902004e+03 -1.69295352e+04 15 -2.37696544e+07 1.96458886e+06 4.85132951e+06 | -2.37696544e+07 1.96458886e+06 4.85132951e+06 16 -4.61097877e+04 -7.14156073e+04 -1.16450884e+04 | -4.61097877e+04 -7.14156073e+04 -1.16450884e+04 17 3.23577340e+04 7.42721846e+04 1.44598881e+04 | 3.23577340e+04 7.42721846e+04 1.44598881e+04 18 -1.92432175e+03 1.76896795e+03 -6.76857316e+03 | -1.92432175e+03 1.76896795e+03 -6.76857316e+03 19 6.33980529e+03 4.77240570e+03 1.54799912e+03 | 6.33980529e+03 4.77240570e+03 1.54799912e+03 20 -3.04236982e+06 9.96938650e+05 -1.86540769e+05 | -3.04236982e+06 9.96938650e+05 -1.86540769e+05 21 3.40680902e+04 -3.83368013e+04 -3.65684382e+04 | 3.40680902e+04 -3.83368013e+04 -3.65684382e+04 22 -4.17027219e+03 -5.63191041e+02 -2.52876107e+03 | -4.17027219e+03 -5.63191041e+02 -2.52876107e+03 23 -2.93867238e+04 6.44914501e+05 -1.63905031e+05 | -2.93867238e+04 6.44914501e+05 -1.63905031e+05 24 -1.83330043e+03 -3.90016894e+04 -3.60823128e+04 | -1.83330043e+03 -3.90016894e+04 -3.60823128e+04 25 1.99292462e+04 2.51781026e+04 1.12265050e+04 | 1.99292462e+04 2.51781026e+04 1.12265050e+04 26 -4.02980730e+04 -1.35409555e+04 -6.63834831e+04 | -4.02980730e+04 -1.35409555e+04 -6.63834831e+04 27 4.05942657e+04 1.41911963e+04 6.58349719e+04 | 4.05942657e+04 1.41911963e+04 6.58349719e+04 28 -1.32326508e+06 -2.81185140e+06 -4.16620377e+06 | -1.32326508e+06 -2.81185140e+06 -4.16620377e+06 29 1.32482555e+06 2.81246900e+06 4.16664762e+06 | 1.32482555e+06 2.81246900e+06 4.16664762e+06 30 -3.50830581e+04 9.84688060e+02 -1.00743917e+04 | -3.50830581e+04 9.84688060e+02 -1.00743917e+04 31 -3.00969279e+04 6.44238175e+04 -1.25537552e+05 | -3.00969279e+04 6.44238175e+04 -1.25537552e+05 32 -6.69204827e+02 -1.02775595e+03 -1.29575345e+03 | -6.69204827e+02 -1.02775595e+03 -1.29575345e+03 33 8.74795602e+04 -1.07838583e+05 -5.10300865e+04 | 8.74795602e+04 -1.07838583e+05 -5.10300865e+04 34 4.63228877e+06 -4.00726154e+06 1.79094669e+06 | 4.63228877e+06 -4.00726154e+06 1.79094669e+06 35 -2.73087582e+07 3.29602205e+06 -1.21077236e+07 | -2.73087582e+07 3.29602205e+06 -1.21077236e+07 36 -9.71227081e+03 -9.26454573e+03 -1.98260265e+04 | -9.71227081e+03 -9.26454573e+03 -1.98260265e+04 37 1.01516403e+04 8.91384150e+03 2.00632058e+04 | 1.01516403e+04 8.91384150e+03 2.00632058e+04 38 -1.10650383e+05 8.54984854e+04 2.31386525e+04 | -1.10650383e+05 8.54984854e+04 2.31386525e+04 39 2.04420050e+04 2.10059331e+04 3.07642820e+04 | 2.04420050e+04 2.10059331e+04 3.07642820e+04 40 -4.13674609e+03 -7.61808784e+03 -6.78587280e+03 | -4.13674609e+03 -7.61808784e+03 -6.78587280e+03 41 -4.43865066e+04 1.04151497e+05 -6.76347423e+04 | -4.43865066e+04 1.04151497e+05 -6.76347423e+04 42 2.37300209e+07 -1.98486938e+06 -4.90780907e+06 | 2.37300209e+07 -1.98486938e+06 -4.90780907e+06 43 6.27479945e+04 1.49491611e+04 6.34084983e+04 | 6.27479945e+04 1.49491611e+04 6.34084983e+04 44 4.97205069e+04 -1.05353434e+05 7.27496445e+04 | 4.97205069e+04 -1.05353434e+05 7.27496445e+04 45 2.44626205e+03 2.03325822e+03 3.40936053e+03 | 2.44626205e+03 2.03325822e+03 3.40936053e+03 46 2.73034532e+07 -3.28895150e+06 1.21185424e+07 | 2.73034532e+07 -3.28895150e+06 1.21185424e+07 47 -2.68939255e+04 -5.45425581e+04 5.40772286e+04 | -2.68939255e+04 -5.45425581e+04 5.40772286e+04 48 -1.45917334e+07 3.17149435e+07 1.81717914e+07 | -1.45917334e+07 3.17149435e+07 1.81717914e+07 49 -1.79082142e+05 8.35226887e+04 -2.92499518e+05 | -1.79082142e+05 8.35226887e+04 -2.92499518e+05 50 -1.59515792e+04 -6.03412215e+05 2.19653287e+05 | -1.59515792e+04 -6.03412215e+05 2.19653287e+05 51 -4.07022155e+05 2.67037086e+05 -4.74633313e+05 | -4.07022155e+05 2.67037086e+05 -4.74633313e+05 52 -1.28020971e+07 -1.37293640e+07 -1.85372413e+07 | -1.28020971e+07 -1.37293640e+07 -1.85372413e+07 53 1.29842236e+07 1.36481717e+07 1.88308630e+07 | 1.29842236e+07 1.36481717e+07 1.88308630e+07 54 -1.77636156e+03 -9.30185661e+02 -1.77167295e+03 | -1.77636156e+03 -9.30185661e+02 -1.77167295e+03 55 1.56171463e+03 1.10878814e+03 1.84081276e+03 | 1.56171463e+03 1.10878814e+03 1.84081276e+03 56 -9.66399702e+02 1.29460826e+03 -1.27279601e+02 | -9.66399702e+02 1.29460826e+03 -1.27279601e+02 57 3.66177024e+04 -3.29715279e+05 1.66903662e+05 | 3.66177024e+04 -3.29715279e+05 1.66903662e+05 58 7.11811642e+03 2.97941766e+05 -2.98462762e+04 | 7.11811642e+03 2.97941766e+05 -2.98462762e+04 59 2.51388019e+04 5.03837773e+03 1.01236840e+04 | 2.51388019e+04 5.03837773e+03 1.01236840e+04 60 2.19938194e+04 5.59288134e+04 -4.04604899e+04 | 2.19938194e+04 5.59288134e+04 -4.04604899e+04 61 1.00714528e+03 7.42373468e+02 1.38466643e+03 | 1.00714528e+03 7.42373468e+02 1.38466643e+03 62 4.06494380e+05 -2.66953498e+05 4.74802410e+05 | 4.06494380e+05 -2.66953498e+05 4.74802410e+05 63 8.49026342e+02 2.17876504e+02 6.97178362e+02 | 8.49026342e+02 2.17876504e+02 6.97178362e+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 = [50, 24, 29, 17, 39, 20, 31, 38, 53, 19, 28, 52, 33, 26, 56, 41, 51, 3, 23, 9, 5, 62, 48, 18, 1, 43, 13, 49, 10, 2, 44, 6, 54, 12, 60, 61, 59, 42, 7, 4, 58, 15, 37, 25, 30, 55, 47, 46, 22, 27, 0, 16, 11, 8, 32, 45, 14, 63, 40, 36, 34, 35, 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)) = 137914.081021 V(r_1,...,r_N) = 137914.081021 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 -9.32048166e+01 -1.19678195e+02 -5.64813845e+01 | -9.32048166e+01 -1.19678195e+02 -5.64813845e+01 1 4.29463231e+04 -1.14789926e+05 2.19974626e+05 | 4.29463231e+04 -1.14789926e+05 2.19974626e+05 2 -4.28904452e+04 1.15388612e+05 -2.20263336e+05 | -4.28904452e+04 1.15388612e+05 -2.20263336e+05 3 -3.68173762e+02 -4.63403620e+02 1.06747049e+03 | -3.68173762e+02 -4.63403620e+02 1.06747049e+03 4 2.01975503e+01 -4.60318659e+02 3.52673027e+02 | 2.01975503e+01 -4.60318659e+02 3.52673027e+02 5 -2.23151323e+04 -1.16758944e+04 7.82075998e+04 | -2.23151323e+04 -1.16758944e+04 7.82075998e+04 6 -5.58813209e+04 -5.45957807e+04 -7.21530558e+04 | -5.58813209e+04 -5.45957807e+04 -7.21530558e+04 7 5.59026356e+04 5.45751820e+04 7.21388341e+04 | 5.59026356e+04 5.45751820e+04 7.21388341e+04 8 6.70229307e+00 1.97077185e+00 5.30751675e+00 | 6.70229307e+00 1.97077185e+00 5.30751675e+00 9 -2.36620734e+03 4.37651745e+01 3.05500475e+03 | -2.36620734e+03 4.37651745e+01 3.05500475e+03 10 1.90045878e+03 9.57189014e+02 -3.17577143e+03 | 1.90045878e+03 9.57189014e+02 -3.17577143e+03 11 8.41732650e+01 1.27584328e+02 3.46205795e+01 | 8.41732650e+01 1.27584328e+02 3.46205795e+01 12 3.71590111e+02 -1.11501602e+03 9.74612958e+01 | 3.71590111e+02 -1.11501602e+03 9.74612958e+01 13 7.51066139e+00 -1.58977065e+01 -6.67431526e+00 | 7.51066139e+00 -1.58977065e+01 -6.67431526e+00 14 2.23046033e+04 1.15955712e+04 -7.82264015e+04 | 2.23046033e+04 1.15955712e+04 -7.82264015e+04 15 9.12366770e+04 -2.93575761e+05 -7.10408050e+04 | 9.12366770e+04 -2.93575761e+05 -7.10408050e+04 16 -1.77645790e+02 -5.70766128e+02 -4.02221198e+02 | -1.77645790e+02 -5.70766128e+02 -4.02221198e+02 17 1.77141069e+05 -1.83512570e+05 -1.27761575e+05 | 1.77141069e+05 -1.83512570e+05 -1.27761575e+05 18 -1.65117289e+00 -1.01245890e+01 6.57477891e+00 | -1.65117289e+00 -1.01245890e+01 6.57477891e+00 19 -6.78223646e+02 6.25070714e+02 -5.09663625e+02 | -6.78223646e+02 6.25070714e+02 -5.09663625e+02 20 1.03041040e+03 -6.67943112e+02 2.14332005e+02 | 1.03041040e+03 -6.67943112e+02 2.14332005e+02 21 -8.93204659e+02 7.16629152e+02 -1.85055486e+02 | -8.93204659e+02 7.16629152e+02 -1.85055486e+02 22 -1.77990954e+05 1.84739059e+05 1.27919939e+05 | -1.77990954e+05 1.84739059e+05 1.27919939e+05 23 1.50552726e+00 -1.00821503e+01 3.43184362e+00 | 1.50552726e+00 -1.00821503e+01 3.43184362e+00 24 3.65360001e+02 5.46954543e+02 -1.13471689e+03 | 3.65360001e+02 5.46954543e+02 -1.13471689e+03 25 9.31785525e+02 -2.06306118e+03 -1.50474519e+03 | 9.31785525e+02 -2.06306118e+03 -1.50474519e+03 26 -3.99372521e+02 -1.08190394e+02 -3.68472192e+03 | -3.99372521e+02 -1.08190394e+02 -3.68472192e+03 27 3.85409092e+02 9.83669717e+01 3.69369808e+03 | 3.85409092e+02 9.83669717e+01 3.69369808e+03 28 6.12840901e+01 -2.17598519e+01 5.67862164e-02 | 6.12840901e+01 -2.17598519e+01 5.67862164e-02 29 -8.77732381e+00 1.18037269e+00 1.40376010e+00 | -8.77732381e+00 1.18037269e+00 1.40376010e+00 30 -7.31380730e+02 7.31138297e+02 8.79843106e+02 | -7.31380730e+02 7.31138297e+02 8.79843106e+02 31 4.57502287e+02 7.69329627e+02 1.14440278e+03 | 4.57502287e+02 7.69329627e+02 1.14440278e+03 32 -3.02363233e+01 -2.63405841e+01 -2.45869130e+01 | -3.02363233e+01 -2.63405841e+01 -2.45869130e+01 33 -3.39485379e+03 -3.03458359e+03 3.36287855e+03 | -3.39485379e+03 -3.03458359e+03 3.36287855e+03 34 3.39224117e+03 3.05207670e+03 -3.37757704e+03 | 3.39224117e+03 3.05207670e+03 -3.37757704e+03 35 -1.50138631e+02 3.11879135e+02 -2.43783702e+02 | -1.50138631e+02 3.11879135e+02 -2.43783702e+02 36 -6.82201319e+00 -3.92829417e+01 1.05461818e+01 | -6.82201319e+00 -3.92829417e+01 1.05461818e+01 37 -7.48147935e+04 -6.80521815e+04 3.18282675e+04 | -7.48147935e+04 -6.80521815e+04 3.18282675e+04 38 -1.23955915e+02 -6.43526744e+01 -8.14713631e+01 | -1.23955915e+02 -6.43526744e+01 -8.14713631e+01 39 1.07271813e+02 8.43113503e+01 9.48149127e+01 | 1.07271813e+02 8.43113503e+01 9.48149127e+01 40 3.51553191e+01 -4.27034943e+01 3.46540857e+01 | 3.51553191e+01 -4.27034943e+01 3.46540857e+01 41 -1.33847822e+02 2.23300823e+02 -1.68022952e+02 | -1.33847822e+02 2.23300823e+02 -1.68022952e+02 42 -7.05531550e+01 -1.59574983e+01 -5.44676525e+01 | -7.05531550e+01 -1.59574983e+01 -5.44676525e+01 43 5.58431478e+01 3.26354273e+01 5.54620104e+01 | 5.58431478e+01 3.26354273e+01 5.54620104e+01 44 1.20587902e+02 -2.91427579e+02 1.11201862e+02 | 1.20587902e+02 -2.91427579e+02 1.11201862e+02 45 5.37479139e+01 4.70289519e+01 4.17556317e+01 | 5.37479139e+01 4.70289519e+01 4.17556317e+01 46 7.46637763e+04 6.76150751e+04 -3.17088863e+04 | 7.46637763e+04 6.76150751e+04 -3.17088863e+04 47 3.10770296e+02 2.21658882e+02 1.66644800e+02 | 3.10770296e+02 2.21658882e+02 1.66644800e+02 48 -6.35513673e+00 1.34810426e+01 1.92703573e+01 | -6.35513673e+00 1.34810426e+01 1.92703573e+01 49 -1.40276845e+03 6.16276970e+02 -1.35202208e+03 | -1.40276845e+03 6.16276970e+02 -1.35202208e+03 50 -3.23981721e+04 -2.54468491e+04 -1.96040792e+04 | -3.23981721e+04 -2.54468491e+04 -1.96040792e+04 51 2.70985513e+04 5.40848109e+04 -1.06615211e+04 | 2.70985513e+04 5.40848109e+04 -1.06615211e+04 52 -5.37977298e+03 -4.37755926e+03 -4.85607942e+03 | -5.37977298e+03 -4.37755926e+03 -4.85607942e+03 53 6.18356183e+03 3.05923336e+03 6.47640724e+03 | 6.18356183e+03 3.05923336e+03 6.47640724e+03 54 -5.68003769e+01 3.05133851e+00 4.39204114e+01 | -5.68003769e+01 3.05133851e+00 4.39204114e+01 55 5.20576166e+00 -9.80528946e+00 -9.82447631e+00 | 5.20576166e+00 -9.80528946e+00 -9.82447631e+00 56 -9.11822965e+04 2.91655210e+05 6.93721835e+04 | -9.11822965e+04 2.91655210e+05 6.93721835e+04 57 5.94824122e+02 1.05935525e+03 1.74983188e+03 | 5.94824122e+02 1.05935525e+03 1.74983188e+03 58 6.21162893e+01 1.61939153e+02 2.60532372e+01 | 6.21162893e+01 1.61939153e+02 2.60532372e+01 59 2.53804178e+01 1.37343329e+01 3.12438712e+00 | 2.53804178e+01 1.37343329e+01 3.12438712e+00 60 1.04006715e+02 -4.39479776e+01 1.14597754e+02 | 1.04006715e+02 -4.39479776e+01 1.14597754e+02 61 6.68255241e+00 8.03200880e+00 1.17504759e+01 | 6.68255241e+00 8.03200880e+00 1.17504759e+01 62 5.96785276e+03 -2.79557584e+04 2.99311802e+04 | 5.96785276e+03 -2.79557584e+04 2.99311802e+04 63 4.28767374e+00 -3.76983714e+00 -4.27663857e+00 | 4.28767374e+00 -3.76983714e+00 -4.27663857e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [48, 17, 63, 18, 20, 47, 36, 56, 29, 53, 60, 33, 21, 22, 49, 59, 39, 1, 3, 52, 4, 12, 13, 25, 62, 23, 34, 51, 31, 8, 55, 28, 42, 11, 26, 45, 6, 43, 57, 16, 58, 46, 32, 37, 61, 35, 41, 5, 0, 14, 54, 27, 19, 9, 50, 30, 7, 38, 40, 15, 10, 44, 24, 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)) = 2021766.93354 V(r_1,...,r_N) = 2021766.93354 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 -6.60530157e+02 -8.58184022e+01 -4.74794161e+02 | -6.60530157e+02 -8.58184022e+01 -4.74794161e+02 1 -2.73089220e+04 1.52011343e+04 -4.79963284e+04 | -2.73089220e+04 1.52011343e+04 -4.79963284e+04 2 3.14260858e+01 1.97993890e+02 -2.93991155e+02 | 3.14260858e+01 1.97993890e+02 -2.93991155e+02 3 1.38893369e+03 -1.26137755e+04 3.75592661e+03 | 1.38893369e+03 -1.26137755e+04 3.75592661e+03 4 2.77661008e+04 -1.54750732e+04 4.86972620e+04 | 2.77661008e+04 -1.54750732e+04 4.86972620e+04 5 -4.43032278e+04 -9.73401765e+04 6.75805374e+04 | -4.43032278e+04 -9.73401765e+04 6.75805374e+04 6 -4.45657472e+03 -2.24850001e+03 -6.28864869e+03 | -4.45657472e+03 -2.24850001e+03 -6.28864869e+03 7 1.15682654e+04 -5.69455679e+03 4.76069468e+02 | 1.15682654e+04 -5.69455679e+03 4.76069468e+02 8 -1.07586210e+05 -4.45323617e+04 -1.01092852e+04 | -1.07586210e+05 -4.45323617e+04 -1.01092852e+04 9 1.05274188e+05 4.18728309e+04 1.13857069e+04 | 1.05274188e+05 4.18728309e+04 1.13857069e+04 10 2.17453305e+03 2.38946579e+03 -1.43807534e+03 | 2.17453305e+03 2.38946579e+03 -1.43807534e+03 11 1.52904265e+03 -1.40660110e+03 -1.36177959e+03 | 1.52904265e+03 -1.40660110e+03 -1.36177959e+03 12 -1.09747307e+04 -1.17260676e+04 -1.35578413e+04 | -1.09747307e+04 -1.17260676e+04 -1.35578413e+04 13 1.12905763e+04 1.14076456e+04 1.33029719e+04 | 1.12905763e+04 1.14076456e+04 1.33029719e+04 14 -9.69193737e+04 1.29169400e+04 -1.49717796e+05 | -9.69193737e+04 1.29169400e+04 -1.49717796e+05 15 1.42986887e+05 8.38428049e+04 8.03148056e+04 | 1.42986887e+05 8.38428049e+04 8.03148056e+04 16 -6.87226102e+01 -5.33542391e+01 -7.16293062e+01 | -6.87226102e+01 -5.33542391e+01 -7.16293062e+01 17 -5.43694773e+06 7.37813109e+06 -5.69954537e+06 | -5.43694773e+06 7.37813109e+06 -5.69954537e+06 18 -2.88044622e+02 -9.62346640e+03 -1.00020513e+04 | -2.88044622e+02 -9.62346640e+03 -1.00020513e+04 19 2.95045104e+02 9.72649036e+03 9.93805977e+03 | 2.95045104e+02 9.72649036e+03 9.93805977e+03 20 5.43687392e+06 -7.37836065e+06 5.69949499e+06 | 5.43687392e+06 -7.37836065e+06 5.69949499e+06 21 1.38318737e+06 -1.38589329e+06 -3.63823364e+06 | 1.38318737e+06 -1.38589329e+06 -3.63823364e+06 22 -6.29649871e+05 -3.29242800e+05 -4.99265665e+05 | -6.29649871e+05 -3.29242800e+05 -4.99265665e+05 23 6.28685756e+05 3.30199771e+05 4.98806559e+05 | 6.28685756e+05 3.30199771e+05 4.98806559e+05 24 -2.62014535e+03 1.23449360e+04 -5.89361581e+03 | -2.62014535e+03 1.23449360e+04 -5.89361581e+03 25 7.20245844e+05 -1.75522720e+06 -7.73128854e+05 | 7.20245844e+05 -1.75522720e+06 -7.73128854e+05 26 -2.60504627e+03 -1.84280364e+03 -1.83554514e+03 | -2.60504627e+03 -1.84280364e+03 -1.83554514e+03 27 2.62340142e+03 1.88434602e+03 1.77433670e+03 | 2.62340142e+03 1.88434602e+03 1.77433670e+03 28 7.79037511e+03 -4.29212926e+02 2.18956569e+03 | 7.79037511e+03 -4.29212926e+02 2.18956569e+03 29 4.39377726e+03 -1.51208769e+03 -2.33873629e+03 | 4.39377726e+03 -1.51208769e+03 -2.33873629e+03 30 -7.28694870e+05 1.75745738e+06 7.72948626e+05 | -7.28694870e+05 1.75745738e+06 7.72948626e+05 31 -1.35017212e+04 2.87777279e+04 -8.39043065e+03 | -1.35017212e+04 2.87777279e+04 -8.39043065e+03 32 -5.03229072e+02 -6.06726365e+02 -5.48369018e+02 | -5.03229072e+02 -6.06726365e+02 -5.48369018e+02 33 7.77395848e+03 -2.28026315e+04 -1.91875836e+04 | 7.77395848e+03 -2.28026315e+04 -1.91875836e+04 34 -4.10917650e+03 -5.64556387e+02 -2.85725497e+01 | -4.10917650e+03 -5.64556387e+02 -2.85725497e+01 35 -2.85222037e+04 4.65448997e+04 -5.38050614e+04 | -2.85222037e+04 4.65448997e+04 -5.38050614e+04 36 -2.40263525e+04 -2.12317003e+04 -1.20083347e+04 | -2.40263525e+04 -2.12317003e+04 -1.20083347e+04 37 3.00086915e+04 1.72573222e+04 1.99532080e+04 | 3.00086915e+04 1.72573222e+04 1.99532080e+04 38 -1.50125133e+04 2.60686666e+04 1.27089425e+04 | -1.50125133e+04 2.60686666e+04 1.27089425e+04 39 3.37353114e+02 2.62055270e+02 5.32617304e+02 | 3.37353114e+02 2.62055270e+02 5.32617304e+02 40 5.44993310e+02 -1.00694060e+03 1.30435654e+02 | 5.44993310e+02 -1.00694060e+03 1.30435654e+02 41 1.94672041e+04 -4.53683897e+04 -7.62576407e+03 | 1.94672041e+04 -4.53683897e+04 -7.62576407e+03 42 -1.26905464e+03 -3.25723851e+03 -4.09024924e+03 | -1.26905464e+03 -3.25723851e+03 -4.09024924e+03 43 3.99897705e+03 -1.09579151e+03 8.36156303e+02 | 3.99897705e+03 -1.09579151e+03 8.36156303e+02 44 -3.91143842e+03 -5.71511729e+03 -6.44378417e+03 | -3.91143842e+03 -5.71511729e+03 -6.44378417e+03 45 4.62902555e+03 5.21981128e+03 6.68453379e+03 | 4.62902555e+03 5.21981128e+03 6.68453379e+03 46 1.03060039e+04 -6.59564138e+03 6.62172221e+04 | 1.03060039e+04 -6.59564138e+03 6.62172221e+04 47 -2.20433549e+02 -5.04597504e+02 5.45489296e+02 | -2.20433549e+02 -5.04597504e+02 5.45489296e+02 48 -1.01304468e+04 5.39693920e+03 4.41035760e+03 | -1.01304468e+04 5.39693920e+03 4.41035760e+03 49 2.84515267e+01 1.61222942e+03 2.79400147e+03 | 2.84515267e+01 1.61222942e+03 2.79400147e+03 50 -1.38026174e+06 1.38624244e+06 3.63673722e+06 | -1.38026174e+06 1.38624244e+06 3.63673722e+06 51 -1.87665205e+05 3.50305360e+05 -3.85888032e+05 | -1.87665205e+05 3.50305360e+05 -3.85888032e+05 52 4.52941471e+04 -6.29476266e+05 -5.87905380e+05 | 4.52941471e+04 -6.29476266e+05 -5.87905380e+05 53 -5.67224435e+04 6.18237467e+05 5.93264960e+05 | -5.67224435e+04 6.18237467e+05 5.93264960e+05 54 -1.09239582e+04 -6.74425434e+03 -8.71729477e+03 | -1.09239582e+04 -6.74425434e+03 -8.71729477e+03 55 1.07802383e+04 6.81912962e+03 8.88466409e+03 | 1.07802383e+04 6.81912962e+03 8.88466409e+03 56 2.11802360e+03 8.01980746e+03 -4.33336375e+03 | 2.11802360e+03 8.01980746e+03 -4.33336375e+03 57 -2.45644628e+04 2.33723452e+04 -1.91230500e+04 | -2.45644628e+04 2.33723452e+04 -1.91230500e+04 58 9.84604073e+03 -2.68739392e+04 1.15067166e+04 | 9.84604073e+03 -2.68739392e+04 1.15067166e+04 59 6.48152330e+01 4.40929692e+01 5.66289078e+01 | 6.48152330e+01 4.40929692e+01 5.66289078e+01 60 2.16207696e+04 -1.98102233e+04 2.14440270e+04 | 2.16207696e+04 -1.98102233e+04 2.14440270e+04 61 1.13235774e+03 1.02043651e+03 5.63916961e+02 | 1.13235774e+03 1.02043651e+03 5.63916961e+02 62 1.81618152e+05 -3.55804011e+05 3.63301561e+05 | 1.81618152e+05 -3.55804011e+05 3.63301561e+05 63 1.67537371e+04 1.79922552e+04 1.84108426e+04 | 1.67537371e+04 1.79922552e+04 1.84108426e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [55, 56, 41, 53, 26, 25, 30, 47, 16, 51, 62, 43, 32, 28, 39, 17, 8, 15, 54, 59, 35, 27, 49, 61, 63, 5, 4, 21, 13, 45, 6, 50, 12, 57, 48, 20, 42, 40, 52, 14, 37, 2, 36, 11, 60, 29, 58, 7, 34, 22, 31, 9, 38, 3, 18, 0, 1, 33, 46, 19, 44, 23, 10, 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)) = 7226309.10858 V(r_1,...,r_N) = 7226309.10858 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 -6.39957851e+05 -1.45898678e+06 -6.04247136e+05 | -6.39957851e+05 -1.45898678e+06 -6.04247136e+05 1 6.21959620e+05 1.44940893e+06 6.14405999e+05 | 6.21959620e+05 1.44940893e+06 6.14405999e+05 2 1.67574498e+04 6.54496963e+03 -1.47025651e+04 | 1.67574498e+04 6.54496963e+03 -1.47025651e+04 3 -3.99729625e+05 3.98650665e+05 -4.81610747e+05 | -3.99729625e+05 3.98650665e+05 -4.81610747e+05 4 -1.75581020e+04 -2.79014019e+04 -6.68309331e+04 | -1.75581020e+04 -2.79014019e+04 -6.68309331e+04 5 -7.80710847e+04 1.24272518e+04 -1.34578667e+04 | -7.80710847e+04 1.24272518e+04 -1.34578667e+04 6 -3.73434994e+05 -3.39692984e+05 -2.02553789e+05 | -3.73434994e+05 -3.39692984e+05 -2.02553789e+05 7 1.26146470e+05 -1.71084329e+04 4.91476510e+05 | 1.26146470e+05 -1.71084329e+04 4.91476510e+05 8 -2.75112786e+05 -9.90259185e+04 -7.44030737e+04 | -2.75112786e+05 -9.90259185e+04 -7.44030737e+04 9 1.32902569e+05 -3.81742606e+05 8.43565229e+04 | 1.32902569e+05 -3.81742606e+05 8.43565229e+04 10 -4.96631241e+06 -1.70035635e+06 -3.82774339e+06 | -4.96631241e+06 -1.70035635e+06 -3.82774339e+06 11 5.17141582e+06 1.90635660e+06 3.48619690e+06 | 5.17141582e+06 1.90635660e+06 3.48619690e+06 12 -1.05689395e+05 -2.31628577e+05 -2.83139597e+04 | -1.05689395e+05 -2.31628577e+05 -2.83139597e+04 13 2.46852379e+05 1.13636856e+05 6.79022012e+04 | 2.46852379e+05 1.13636856e+05 6.79022012e+04 14 1.78651096e+05 -5.22434616e+05 3.71903616e+05 | 1.78651096e+05 -5.22434616e+05 3.71903616e+05 15 2.11151702e+05 1.27616355e+05 1.18152332e+05 | 2.11151702e+05 1.27616355e+05 1.18152332e+05 16 -3.10318284e+04 -1.73377028e+05 -1.54284197e+05 | -3.10318284e+04 -1.73377028e+05 -1.54284197e+05 17 1.29428445e+06 -1.04823627e+06 -7.90084564e+05 | 1.29428445e+06 -1.04823627e+06 -7.90084564e+05 18 -3.37481524e+04 -9.71325088e+04 -8.76951302e+04 | -3.37481524e+04 -9.71325088e+04 -8.76951302e+04 19 5.27941442e+04 1.34584896e+05 1.42062089e+04 | 5.27941442e+04 1.34584896e+05 1.42062089e+04 20 1.88160734e+05 3.90513155e+05 -3.48868247e+05 | 1.88160734e+05 3.90513155e+05 -3.48868247e+05 21 8.95018111e+04 -4.28748603e+04 -2.96522012e+04 | 8.95018111e+04 -4.28748603e+04 -2.96522012e+04 22 -1.31449485e+06 1.21197674e+06 9.66230362e+05 | -1.31449485e+06 1.21197674e+06 9.66230362e+05 23 -2.11202089e+03 1.05336752e+04 -7.04711000e+03 | -2.11202089e+03 1.05336752e+04 -7.04711000e+03 24 -2.21787299e+06 -9.39084138e+05 -5.14542937e+05 | -2.21787299e+06 -9.39084138e+05 -5.14542937e+05 25 2.15088113e+06 8.10674920e+05 5.44448576e+05 | 2.15088113e+06 8.10674920e+05 5.44448576e+05 26 4.29942211e+03 8.97114359e+04 -1.01225432e+05 | 4.29942211e+03 8.97114359e+04 -1.01225432e+05 27 6.37067865e+04 3.95411352e+04 6.74820487e+04 | 6.37067865e+04 3.95411352e+04 6.74820487e+04 28 -1.24802752e+05 3.40705665e+05 1.66216486e+05 | -1.24802752e+05 3.40705665e+05 1.66216486e+05 29 6.47935271e+04 -4.13499570e+04 -1.64327818e+04 | 6.47935271e+04 -4.13499570e+04 -1.64327818e+04 30 2.04162279e+04 -2.48410224e+04 3.38137937e+04 | 2.04162279e+04 -2.48410224e+04 3.38137937e+04 31 -4.03246371e+04 1.03323089e+05 -5.73812631e+04 | -4.03246371e+04 1.03323089e+05 -5.73812631e+04 32 -3.32216837e+04 -3.98108766e+04 -5.73873241e+04 | -3.32216837e+04 -3.98108766e+04 -5.73873241e+04 33 2.96822106e+04 3.64910635e+04 5.22082568e+04 | 2.96822106e+04 3.64910635e+04 5.22082568e+04 34 4.88628126e+04 6.07059946e+03 4.63981013e+04 | 4.88628126e+04 6.07059946e+03 4.63981013e+04 35 1.28192817e+06 6.19055470e+06 -5.22534933e+06 | 1.28192817e+06 6.19055470e+06 -5.22534933e+06 36 -2.04205960e+04 -2.53338146e+04 4.95727085e+02 | -2.04205960e+04 -2.53338146e+04 4.95727085e+02 37 -2.20958212e+06 -2.83523743e+06 1.93009575e+06 | -2.20958212e+06 -2.83523743e+06 1.93009575e+06 38 -1.13638315e+06 -9.35857093e+05 -7.17069979e+05 | -1.13638315e+06 -9.35857093e+05 -7.17069979e+05 39 1.13149042e+06 9.36307722e+05 7.25340878e+05 | 1.13149042e+06 9.36307722e+05 7.25340878e+05 40 -1.96160290e+05 -2.82437465e+05 -1.93183450e+05 | -1.96160290e+05 -2.82437465e+05 -1.93183450e+05 41 2.19308551e+05 2.82122186e+05 1.70169446e+05 | 2.19308551e+05 2.82122186e+05 1.70169446e+05 42 -6.22747872e+04 3.53585422e+04 9.81110191e+04 | -6.22747872e+04 3.53585422e+04 9.81110191e+04 43 1.08878117e+05 -7.90833049e+04 -2.02296059e+04 | 1.08878117e+05 -7.90833049e+04 -2.02296059e+04 44 -1.53493300e+06 -1.41266427e+06 -8.06765823e+05 | -1.53493300e+06 -1.41266427e+06 -8.06765823e+05 45 1.61739332e+06 1.35378538e+06 9.00823909e+05 | 1.61739332e+06 1.35378538e+06 9.00823909e+05 46 4.91610365e+06 -6.18850507e+06 1.20835008e+06 | 4.91610365e+06 -6.18850507e+06 1.20835008e+06 47 2.36179563e+05 2.09600602e+05 3.05042971e+05 | 2.36179563e+05 2.09600602e+05 3.05042971e+05 48 -2.79045619e+04 -1.04324042e+04 -6.91894986e+03 | -2.79045619e+04 -1.04324042e+04 -6.91894986e+03 49 -2.75257844e+05 -6.03133949e+05 8.94204599e+05 | -2.75257844e+05 -6.03133949e+05 8.94204599e+05 50 2.71594447e+05 6.02729116e+05 -8.93028778e+05 | 2.71594447e+05 6.02729116e+05 -8.93028778e+05 51 2.93624146e+03 8.29400791e+03 5.29157297e+03 | 2.93624146e+03 8.29400791e+03 5.29157297e+03 52 -4.51573941e+06 2.48537777e+06 2.20136899e+06 | -4.51573941e+06 2.48537777e+06 2.20136899e+06 53 -7.98540511e+03 -1.61625711e+03 1.38673484e+04 | -7.98540511e+03 -1.61625711e+03 1.38673484e+04 54 -1.12291901e+05 6.98513021e+03 -2.65904577e+04 | -1.12291901e+05 6.98513021e+03 -2.65904577e+04 55 2.36094696e+04 6.42771169e+04 7.19183541e+04 | 2.36094696e+04 6.42771169e+04 7.19183541e+04 56 2.30518695e+05 9.46002825e+04 -3.48360060e+05 | 2.30518695e+05 9.46002825e+04 -3.48360060e+05 57 -3.89978600e+06 -8.24455020e+05 6.10169340e+06 | -3.89978600e+06 -8.24455020e+05 6.10169340e+06 58 4.32412440e+06 5.29363584e+05 -6.92572630e+06 | 4.32412440e+06 5.29363584e+05 -6.92572630e+06 59 3.71967474e+03 4.49168566e+03 1.66075432e+03 | 3.71967474e+03 4.49168566e+03 1.66075432e+03 60 -3.83911110e+02 1.45431225e+05 -1.02985491e+04 | -3.83911110e+02 1.45431225e+05 -1.02985491e+04 61 1.10228372e+03 1.84829681e+01 8.88978873e+02 | 1.10228372e+03 1.84829681e+01 8.88978873e+02 62 -6.12848249e+05 1.64154608e+04 7.08186722e+05 | -6.12848249e+05 1.64154608e+04 7.08186722e+05 63 1.83319002e+05 2.29859407e+05 1.89077511e+05 | 1.83319002e+05 2.29859407e+05 1.89077511e+05 ------------------------------------------------------------------------------------------------------------------------- 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 = [9, 56, 20, 17, 60, 26, 40, 15, 21, 0, 45, 57, 28, 52, 42, 7, 37, 3, 23, 43, 2, 8, 44, 18, 27, 51, 5, 24, 12, 41, 31, 30, 35, 62, 48, 32, 38, 16, 36, 46, 6, 29, 14, 19, 22, 10, 39, 53, 34, 50, 49, 25, 13, 47, 55, 54, 1, 11, 63, 61, 4, 59, 33, 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)) = 27457731.1882 V(r_1,...,r_N) = 27457731.1882 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 -9.80882690e+02 -2.05187997e+03 -9.89941326e+02 | -9.80882690e+02 -2.05187997e+03 -9.89941326e+02 1 1.79644835e+05 -1.79597639e+05 -1.91450943e+05 | 1.79644835e+05 -1.79597639e+05 -1.91450943e+05 2 -2.92651503e+02 -1.58831134e+03 -1.41943579e+03 | -2.92651503e+02 -1.58831134e+03 -1.41943579e+03 3 4.31130474e+05 -5.24201716e+05 -5.31658260e+05 | 4.31130474e+05 -5.24201716e+05 -5.31658260e+05 4 -1.75430810e+06 -5.46141029e+06 -3.28695978e+06 | -1.75430810e+06 -5.46141029e+06 -3.28695978e+06 5 1.71328473e+06 5.44278695e+06 3.31222486e+06 | 1.71328473e+06 5.44278695e+06 3.31222486e+06 6 -1.80816966e+05 1.79674003e+05 1.91255422e+05 | -1.80816966e+05 1.79674003e+05 1.91255422e+05 7 3.35519630e+07 -3.12357257e+07 -4.12076740e+07 | 3.35519630e+07 -3.12357257e+07 -4.12076740e+07 8 -1.07028857e+03 -1.19692908e+03 -7.00706716e+02 | -1.07028857e+03 -1.19692908e+03 -7.00706716e+02 9 -8.90504680e+02 -1.92692585e+04 -1.50860767e+04 | -8.90504680e+02 -1.92692585e+04 -1.50860767e+04 10 1.00404871e+04 5.85127677e+03 -9.74121680e+03 | 1.00404871e+04 5.85127677e+03 -9.74121680e+03 11 1.42063405e+04 1.69726293e+03 -1.93910911e+03 | 1.42063405e+04 1.69726293e+03 -1.93910911e+03 12 -2.04800933e+05 -3.24194614e+05 6.46404899e+04 | -2.04800933e+05 -3.24194614e+05 6.46404899e+04 13 2.05813866e+05 3.23243315e+05 -6.44382157e+04 | 2.05813866e+05 3.23243315e+05 -6.44382157e+04 14 2.69618283e+04 2.62815385e+04 -7.46160727e+03 | 2.69618283e+04 2.62815385e+04 -7.46160727e+03 15 -1.88649086e+05 -5.24760155e+04 1.32293446e+05 | -1.88649086e+05 -5.24760155e+04 1.32293446e+05 16 -1.19668279e+03 -6.01519893e+02 -9.12359946e+02 | -1.19668279e+03 -6.01519893e+02 -9.12359946e+02 17 -3.09005350e+04 -5.34732772e+04 4.31028104e+04 | -3.09005350e+04 -5.34732772e+04 4.31028104e+04 18 2.32312117e+04 5.58213516e+04 -4.82978618e+04 | 2.32312117e+04 5.58213516e+04 -4.82978618e+04 19 -5.21768619e+07 6.11925259e+07 -1.41495301e+08 | -5.21768619e+07 6.11925259e+07 -1.41495301e+08 20 -7.63786418e+05 -1.85508707e+05 5.66160008e+04 | -7.63786418e+05 -1.85508707e+05 5.66160008e+04 21 3.07229106e+05 6.26690714e+05 5.86491943e+05 | 3.07229106e+05 6.26690714e+05 5.86491943e+05 22 -7.86250085e+03 -2.32574910e+03 -6.04628066e+03 | -7.86250085e+03 -2.32574910e+03 -6.04628066e+03 23 6.88448546e+03 3.04852758e+03 4.99362038e+03 | 6.88448546e+03 3.04852758e+03 4.99362038e+03 24 -6.57748355e+04 5.45538128e+04 -1.43068481e+05 | -6.57748355e+04 5.45538128e+04 -1.43068481e+05 25 8.99454529e+04 1.09314345e+04 5.10002239e+04 | 8.99454529e+04 1.09314345e+04 5.10002239e+04 26 -1.78294824e+04 -2.07915451e+04 -3.35388684e+04 | -1.78294824e+04 -2.07915451e+04 -3.35388684e+04 27 1.89564009e+04 2.21734728e+04 3.22646531e+04 | 1.89564009e+04 2.21734728e+04 3.22646531e+04 28 1.83673651e+05 5.34025629e+04 -1.32719812e+05 | 1.83673651e+05 5.34025629e+04 -1.32719812e+05 29 2.05395109e+04 -1.15642168e+04 -2.50081106e+04 | 2.05395109e+04 -1.15642168e+04 -2.50081106e+04 30 5.21848837e+07 -6.11737198e+07 1.41478483e+08 | 5.21848837e+07 -6.11737198e+07 1.41478483e+08 31 -1.67315456e+03 4.21907614e+03 -3.78346121e+03 | -1.67315456e+03 4.21907614e+03 -3.78346121e+03 32 -1.35570001e+05 -5.41045045e+04 -4.77633134e+04 | -1.35570001e+05 -5.41045045e+04 -4.77633134e+04 33 1.05543280e+05 8.34400503e+04 -1.61246562e+04 | 1.05543280e+05 8.34400503e+04 -1.61246562e+04 34 -5.73917239e+05 -3.54537742e+05 -2.27095752e+05 | -5.73917239e+05 -3.54537742e+05 -2.27095752e+05 35 5.01339135e+05 3.07312483e+05 2.39020229e+05 | 5.01339135e+05 3.07312483e+05 2.39020229e+05 36 -2.07713519e+03 -4.87516442e+04 4.36920016e+04 | -2.07713519e+03 -4.87516442e+04 4.36920016e+04 37 3.02497249e+04 1.57970448e+04 2.11639119e+04 | 3.02497249e+04 1.57970448e+04 2.11639119e+04 38 -1.67196671e+03 -1.31914532e+03 -8.18250499e+02 | -1.67196671e+03 -1.31914532e+03 -8.18250499e+02 39 -1.02648992e+05 -5.48200778e+04 1.66591762e+05 | -1.02648992e+05 -5.48200778e+04 1.66591762e+05 40 -1.70018328e+02 -2.00649999e+03 1.84498113e+02 | -1.70018328e+02 -2.00649999e+03 1.84498113e+02 41 7.67542230e+04 -1.17108869e+05 -1.49921079e+05 | 7.67542230e+04 -1.17108869e+05 -1.49921079e+05 42 -7.74214428e+04 -1.38444286e+05 -9.98674062e+04 | -7.74214428e+04 -1.38444286e+05 -9.98674062e+04 43 8.19810510e+04 1.40224039e+05 9.81022873e+04 | 8.19810510e+04 1.40224039e+05 9.81022873e+04 44 -1.22345904e+07 -1.02615269e+07 -4.13152285e+06 | -1.22345904e+07 -1.02615269e+07 -4.13152285e+06 45 1.22371503e+07 1.02598118e+07 4.13480297e+06 | 1.22371503e+07 1.02598118e+07 4.13480297e+06 46 -4.42376775e+05 -1.83825589e+06 -1.84599656e+06 | -4.42376775e+05 -1.83825589e+06 -1.84599656e+06 47 3.60868773e+05 1.95356135e+06 1.99907092e+06 | 3.60868773e+05 1.95356135e+06 1.99907092e+06 48 -3.35519259e+07 3.12376241e+07 4.12085710e+07 | -3.35519259e+07 3.12376241e+07 4.12085710e+07 49 -2.33705963e+07 -2.41620927e+06 1.60247000e+07 | -2.33705963e+07 -2.41620927e+06 1.60247000e+07 50 2.33690961e+07 2.41335576e+06 -1.60265415e+07 | 2.33690961e+07 2.41335576e+06 -1.60265415e+07 51 1.34060304e+03 5.21433342e+03 1.08639686e+03 | 1.34060304e+03 5.21433342e+03 1.08639686e+03 52 1.03064727e+05 5.49731579e+04 -1.61406497e+05 | 1.03064727e+05 5.49731579e+04 -1.61406497e+05 53 -2.04392792e+06 -9.35064516e+05 7.18504158e+05 | -2.04392792e+06 -9.35064516e+05 7.18504158e+05 54 -1.00366496e+05 -6.03977443e+04 -5.97570580e+04 | -1.00366496e+05 -6.03977443e+04 -5.97570580e+04 55 9.97392940e+04 6.08188705e+04 6.02326825e+04 | 9.97392940e+04 6.08188705e+04 6.02326825e+04 56 -6.29715941e+04 -7.66654591e+04 -4.89884420e+04 | -6.29715941e+04 -7.66654591e+04 -4.89884420e+04 57 -4.60266283e+05 6.05516510e+05 -1.56571457e+06 | -4.60266283e+05 6.05516510e+05 -1.56571457e+06 58 5.30110466e+04 1.30439704e+05 -5.81875118e+04 | 5.30110466e+04 1.30439704e+05 -5.81875118e+04 59 1.93717131e+04 1.33773944e+04 9.25347591e+03 | 1.93717131e+04 1.33773944e+04 9.25347591e+03 60 5.00098428e+05 -6.13177711e+05 1.68234811e+06 | 5.00098428e+05 -6.13177711e+05 1.68234811e+06 61 6.19654652e+03 2.19158769e+03 4.88978713e+03 | 6.19654652e+03 2.19158769e+03 4.88978713e+03 62 -7.17445339e+05 -1.58664953e+06 -3.52575743e+06 | -7.17445339e+05 -1.58664953e+06 -3.52575743e+06 63 2.76144462e+06 2.52217747e+06 2.80807757e+06 | 2.76144462e+06 2.52217747e+06 2.80807757e+06 ------------------------------------------------------------------------------------------------------------------------- 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 = [18, 25, 5, 4, 3, 2, 12, 49, 39, 15, 20, 29, 6, 48, 47, 9, 38, 54, 0, 27, 10, 57, 62, 59, 46, 1, 28, 19, 26, 11, 37, 61, 40, 53, 44, 36, 35, 30, 16, 8, 32, 43, 55, 41, 34, 63, 24, 14, 13, 7, 56, 60, 58, 33, 17, 42, 50, 21, 52, 23, 51, 31, 22, 45] 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)) = 424752.547246 V(r_1,...,r_N) = 424752.547246 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 -3.16984563e+00 -3.82020985e+00 -8.20745927e+00 | -3.16984563e+00 -3.82020985e+00 -8.20745927e+00 1 -9.94139653e+02 3.89947035e+02 1.86917780e+02 | -9.94139653e+02 3.89947035e+02 1.86917780e+02 2 -1.14429934e+02 2.45036649e+01 -6.43735119e+02 | -1.14429934e+02 2.45036649e+01 -6.43735119e+02 3 2.76728536e+02 1.33641243e+02 1.99462800e+02 | 2.76728536e+02 1.33641243e+02 1.99462800e+02 4 -4.31556346e+03 -4.98302247e+03 -5.26504824e+03 | -4.31556346e+03 -4.98302247e+03 -5.26504824e+03 5 -1.91948614e+04 -2.56558861e+04 1.29255875e+04 | -1.91948614e+04 -2.56558861e+04 1.29255875e+04 6 -2.82309975e+04 -3.94886342e+04 -2.31571463e+04 | -2.82309975e+04 -3.94886342e+04 -2.31571463e+04 7 2.05113219e+04 4.03475422e+04 2.11918455e+04 | 2.05113219e+04 4.03475422e+04 2.11918455e+04 8 3.44765479e+02 -2.50355193e+01 -3.79392474e+02 | 3.44765479e+02 -2.50355193e+01 -3.79392474e+02 9 -1.91903580e+04 1.73279219e+04 -3.48934164e+03 | -1.91903580e+04 1.73279219e+04 -3.48934164e+03 10 -3.29944181e+02 -1.31379539e+02 -3.97700060e+02 | -3.29944181e+02 -1.31379539e+02 -3.97700060e+02 11 2.25252663e+05 -1.52918284e+05 -6.79495215e+05 | 2.25252663e+05 -1.52918284e+05 -6.79495215e+05 12 1.83662053e+04 -1.98125487e+04 5.63115488e+02 | 1.83662053e+04 -1.98125487e+04 5.63115488e+02 13 2.97114795e+03 -7.31601711e+02 1.35116041e+03 | 2.97114795e+03 -7.31601711e+02 1.35116041e+03 14 2.18702007e+04 3.19906744e+04 -9.78238104e+03 | 2.18702007e+04 3.19906744e+04 -9.78238104e+03 15 -1.31330672e+04 9.19369117e+03 -1.09853182e+04 | -1.31330672e+04 9.19369117e+03 -1.09853182e+04 16 -4.62116978e+01 -1.63990450e+01 -3.94603624e+01 | -4.62116978e+01 -1.63990450e+01 -3.94603624e+01 17 -4.93268876e+04 1.00212778e+05 -1.06529257e+05 | -4.93268876e+04 1.00212778e+05 -1.06529257e+05 18 -2.49738926e+03 -2.98824247e+03 -1.35699940e+03 | -2.49738926e+03 -2.98824247e+03 -1.35699940e+03 19 2.53560076e+03 3.17698702e+03 1.16862830e+03 | 2.53560076e+03 3.17698702e+03 1.16862830e+03 20 5.38079393e+04 -9.96745194e+04 1.03060810e+05 | 5.38079393e+04 -9.96745194e+04 1.03060810e+05 21 -4.46230026e+04 1.04200260e+05 -7.33743303e+04 | -4.46230026e+04 1.04200260e+05 -7.33743303e+04 22 -2.57885259e+03 1.35935696e+03 7.64622925e+02 | -2.57885259e+03 1.35935696e+03 7.64622925e+02 23 -8.24889573e+01 6.64864450e+02 -2.93766277e+02 | -8.24889573e+01 6.64864450e+02 -2.93766277e+02 24 -9.83449092e+03 -5.72314800e+03 -7.65603681e+03 | -9.83449092e+03 -5.72314800e+03 -7.65603681e+03 25 1.30054488e+04 -3.57024869e+03 4.40645719e+03 | 1.30054488e+04 -3.57024869e+03 4.40645719e+03 26 -2.93739625e+05 -6.33870401e+05 -8.69582990e+04 | -2.93739625e+05 -6.33870401e+05 -8.69582990e+04 27 2.95227798e+05 6.36428134e+05 8.55245405e+04 | 2.95227798e+05 6.36428134e+05 8.55245405e+04 28 -2.19560558e+05 1.56489191e+05 6.76607469e+05 | -2.19560558e+05 1.56489191e+05 6.76607469e+05 29 5.56253075e+01 8.34879681e+01 3.68410103e+01 | 5.56253075e+01 8.34879681e+01 3.68410103e+01 30 -4.55217998e+03 5.71944467e+03 3.64678109e+03 | -4.55217998e+03 5.71944467e+03 3.64678109e+03 31 8.75265029e+01 1.04934647e+03 1.09462716e+03 | 8.75265029e+01 1.04934647e+03 1.09462716e+03 32 -1.47095206e+02 -2.71868329e+02 -2.62039860e+01 | -1.47095206e+02 -2.71868329e+02 -2.62039860e+01 33 7.02283195e+03 -2.96243386e+04 -3.68510460e+04 | 7.02283195e+03 -2.96243386e+04 -3.68510460e+04 34 5.70567215e+03 -2.13532707e+03 2.47662611e+03 | 5.70567215e+03 -2.13532707e+03 2.47662611e+03 35 -2.19605483e+05 2.22052673e+05 -1.17685686e+05 | -2.19605483e+05 2.22052673e+05 -1.17685686e+05 36 -8.17177001e+01 -5.75144666e+02 -6.16295503e+02 | -8.17177001e+01 -5.75144666e+02 -6.16295503e+02 37 -9.29169535e+01 1.40699343e+02 1.22772530e+03 | -9.29169535e+01 1.40699343e+02 1.22772530e+03 38 -4.61316590e+04 -5.94094738e+04 -7.85470329e+04 | -4.61316590e+04 -5.94094738e+04 -7.85470329e+04 39 3.78577584e+04 8.76126678e+04 1.17205294e+05 | 3.78577584e+04 8.76126678e+04 1.17205294e+05 40 -3.99694209e+02 -3.75875628e+03 1.32060427e+03 | -3.99694209e+02 -3.75875628e+03 1.32060427e+03 41 1.79482430e+03 1.68787006e+03 1.35037716e+03 | 1.79482430e+03 1.68787006e+03 1.35037716e+03 42 5.09336046e+03 -1.04334567e+04 1.42504782e+04 | 5.09336046e+03 -1.04334567e+04 1.42504782e+04 43 1.12916588e+03 8.30681986e+02 1.23602403e+03 | 1.12916588e+03 8.30681986e+02 1.23602403e+03 44 -1.66482939e+02 -2.95965075e+02 -6.62707801e+00 | -1.66482939e+02 -2.95965075e+02 -6.62707801e+00 45 3.14806775e+02 2.19173153e+02 2.51655733e+02 | 3.14806775e+02 2.19173153e+02 2.51655733e+02 46 2.20020228e+05 -2.22613099e+05 1.16706591e+05 | 2.20020228e+05 -2.22613099e+05 1.16706591e+05 47 3.91357783e+02 -7.54745781e+02 8.89442723e+02 | 3.91357783e+02 -7.54745781e+02 8.89442723e+02 48 -2.10613460e+05 -2.38841402e+05 -7.59738806e+04 | -2.10613460e+05 -2.38841402e+05 -7.59738806e+04 49 2.51485852e+05 1.46439780e+05 -3.16034186e+04 | 2.51485852e+05 1.46439780e+05 -3.16034186e+04 50 -2.81971541e+03 -8.89909008e+02 1.84674337e+03 | -2.81971541e+03 -8.89909008e+02 1.84674337e+03 51 1.62712992e+03 4.60950739e+03 2.51928887e+03 | 1.62712992e+03 4.60950739e+03 2.51928887e+03 52 -9.04156372e+02 -1.78959611e+02 -1.81710976e+03 | -9.04156372e+02 -1.78959611e+02 -1.81710976e+03 53 1.07984586e+03 9.99401170e+02 1.94739807e+03 | 1.07984586e+03 9.99401170e+02 1.94739807e+03 54 -4.98339176e+04 8.21187559e+04 9.18869645e+04 | -4.98339176e+04 8.21187559e+04 9.18869645e+04 55 8.34226292e+03 1.08250661e+04 1.58443589e+04 | 8.34226292e+03 1.08250661e+04 1.58443589e+04 56 4.69070908e+04 -1.07961875e+05 6.96725672e+04 | 4.69070908e+04 -1.07961875e+05 6.96725672e+04 57 2.08185919e+03 -6.99709073e+02 -3.46109440e+04 | 2.08185919e+03 -6.99709073e+02 -3.46109440e+04 58 -9.88202787e+04 -2.13966395e+05 -8.22824044e+04 | -9.88202787e+04 -2.13966395e+05 -8.22824044e+04 59 9.89978264e+04 2.14138944e+05 8.23102622e+04 | 9.89978264e+04 2.14138944e+05 8.23102622e+04 60 8.44082149e+03 -1.31571439e+04 1.70477529e+04 | 8.44082149e+03 -1.31571439e+04 1.70477529e+04 61 4.18667581e+01 2.57126123e+01 2.86398135e+01 | 4.18667581e+01 2.57126123e+01 2.86398135e+01 62 -1.70730414e+05 -1.91380011e+05 -1.32324651e+05 | -1.70730414e+05 -1.91380011e+05 -1.32324651e+05 63 1.60047677e+05 2.06048044e+05 1.49409273e+05 | 1.60047677e+05 2.06048044e+05 1.49409273e+05 ------------------------------------------------------------------------------------------------------------------------- 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 = [27, 58, 51, 59, 39, 31, 20, 30, 56, 34, 32, 24, 18, 57, 52, 47, 42, 62, 12, 23, 6, 61, 63, 19, 11, 54, 45, 0, 40, 37, 7, 5, 10, 36, 9, 53, 33, 29, 49, 4, 28, 43, 16, 41, 60, 26, 48, 15, 46, 38, 55, 2, 14, 35, 25, 50, 8, 13, 1, 3, 44, 21, 17, 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)) = 441568.244515 V(r_1,...,r_N) = 441568.244515 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 -2.60328776e+02 -2.75944403e+02 -2.26733314e+02 | -2.60328776e+02 -2.75944403e+02 -2.26733314e+02 1 8.08862890e+03 -2.40391316e+04 -2.04453863e+03 | 8.08862890e+03 -2.40391316e+04 -2.04453863e+03 2 6.61538278e+03 4.82522234e+03 -7.33582706e+03 | 6.61538278e+03 4.82522234e+03 -7.33582706e+03 3 2.17723523e+03 -1.72256286e+03 -9.94962752e+02 | 2.17723523e+03 -1.72256286e+03 -9.94962752e+02 4 -9.73304105e+03 -8.79493365e+03 -5.66583304e+03 | -9.73304105e+03 -8.79493365e+03 -5.66583304e+03 5 9.89840694e+03 8.34322389e+03 5.70046690e+03 | 9.89840694e+03 8.34322389e+03 5.70046690e+03 6 -1.47783123e+04 1.94466667e+04 9.00870264e+03 | -1.47783123e+04 1.94466667e+04 9.00870264e+03 7 3.11601426e+02 -4.04776229e+02 -3.47618841e+02 | 3.11601426e+02 -4.04776229e+02 -3.47618841e+02 8 -7.49524068e+02 -4.89889811e+02 -4.35749776e+02 | -7.49524068e+02 -4.89889811e+02 -4.35749776e+02 9 -5.66250015e+03 -4.61426283e+03 3.76981026e+03 | -5.66250015e+03 -4.61426283e+03 3.76981026e+03 10 6.49928417e+03 4.62426237e+03 -3.73824180e+03 | 6.49928417e+03 4.62426237e+03 -3.73824180e+03 11 3.72480613e+02 -2.16519284e+02 -5.17860084e+02 | 3.72480613e+02 -2.16519284e+02 -5.17860084e+02 12 -1.23851317e+04 -3.58104101e+04 -4.79589873e+04 | -1.23851317e+04 -3.58104101e+04 -4.79589873e+04 13 1.24005470e+04 3.58008235e+04 4.79727582e+04 | 1.24005470e+04 3.58008235e+04 4.79727582e+04 14 -3.41432189e+02 1.14821030e+02 8.86577890e+01 | -3.41432189e+02 1.14821030e+02 8.86577890e+01 15 -3.85096966e+04 -3.88310294e+04 6.88186783e+04 | -3.85096966e+04 -3.88310294e+04 6.88186783e+04 16 -8.95444236e+02 -1.16826113e+03 -1.39565023e+03 | -8.95444236e+02 -1.16826113e+03 -1.39565023e+03 17 -2.27909365e+05 2.87573441e+05 -6.48068944e+04 | -2.27909365e+05 2.87573441e+05 -6.48068944e+04 18 8.47941037e+04 2.90073277e+04 -8.34947396e+04 | 8.47941037e+04 2.90073277e+04 -8.34947396e+04 19 -2.52765105e+04 1.10685479e+04 -1.67731081e+04 | -2.52765105e+04 1.10685479e+04 -1.67731081e+04 20 1.42916921e+05 -3.14131204e+05 1.49549391e+05 | 1.42916921e+05 -3.14131204e+05 1.49549391e+05 21 -1.61257979e+05 -1.62861893e+05 3.02891716e+05 | -1.61257979e+05 -1.62861893e+05 3.02891716e+05 22 -1.12554882e+05 -1.71337871e+05 -9.85160370e+04 | -1.12554882e+05 -1.71337871e+05 -9.85160370e+04 23 1.10860829e+05 1.72373007e+05 9.98072980e+04 | 1.10860829e+05 1.72373007e+05 9.98072980e+04 24 4.91417718e+02 -1.57281199e+02 -3.24708159e+02 | 4.91417718e+02 -1.57281199e+02 -3.24708159e+02 25 -8.98425455e+04 1.61591316e+03 7.58871859e+04 | -8.98425455e+04 1.61591316e+03 7.58871859e+04 26 8.81347331e+04 -5.85672710e+03 -7.90498417e+04 | 8.81347331e+04 -5.85672710e+03 -7.90498417e+04 27 1.99863056e+03 4.29221805e+03 2.99302837e+03 | 1.99863056e+03 4.29221805e+03 2.99302837e+03 28 2.19770384e+04 4.14921286e+04 -7.82874513e+04 | 2.19770384e+04 4.14921286e+04 -7.82874513e+04 29 1.45370919e+04 5.69405234e+03 4.10173974e+03 | 1.45370919e+04 5.69405234e+03 4.10173974e+03 30 1.65678647e+05 1.54683122e+05 -3.07977495e+05 | 1.65678647e+05 1.54683122e+05 -3.07977495e+05 31 2.75348938e+04 -4.47875333e+03 1.89752064e+04 | 2.75348938e+04 -4.47875333e+03 1.89752064e+04 32 -2.75005274e+04 -8.02538787e+03 5.52309962e+00 | -2.75005274e+04 -8.02538787e+03 5.52309962e+00 33 2.50703744e+04 6.45239031e+03 -6.05507411e+01 | 2.50703744e+04 6.45239031e+03 -6.05507411e+01 34 2.35199868e+03 1.39894347e+03 2.36696598e+02 | 2.35199868e+03 1.39894347e+03 2.36696598e+02 35 -2.72806959e+03 -1.11760448e+04 -2.36034241e+03 | -2.72806959e+03 -1.11760448e+04 -2.36034241e+03 36 -1.63975582e+03 -1.31377150e+04 -9.19691652e+03 | -1.63975582e+03 -1.31377150e+04 -9.19691652e+03 37 1.50819639e+03 1.30353820e+04 9.36263482e+03 | 1.50819639e+03 1.30353820e+04 9.36263482e+03 38 -3.91644046e+01 -2.73204500e+01 -1.58989935e+01 | -3.91644046e+01 -2.73204500e+01 -1.58989935e+01 39 -1.82630439e+03 -1.80448785e+03 3.45703582e+03 | -1.82630439e+03 -1.80448785e+03 3.45703582e+03 40 -3.73977451e+02 -5.11083628e+02 -3.21896560e+02 | -3.73977451e+02 -5.11083628e+02 -3.21896560e+02 41 -1.22915589e+05 -4.62098334e+05 4.38851959e+05 | -1.22915589e+05 -4.62098334e+05 4.38851959e+05 42 1.25048929e+05 4.54896210e+05 -4.32831625e+05 | 1.25048929e+05 4.54896210e+05 -4.32831625e+05 43 3.26932959e+02 -2.61088173e+02 -2.60588847e+02 | 3.26932959e+02 -2.61088173e+02 -2.60588847e+02 44 -1.65895069e+03 -3.82764872e+03 -1.70806193e+03 | -1.65895069e+03 -3.82764872e+03 -1.70806193e+03 45 1.92103681e+03 3.61563847e+03 2.04537608e+03 | 1.92103681e+03 3.61563847e+03 2.04537608e+03 46 -2.03943772e+03 -3.05978335e+03 -2.24759868e+03 | -2.03943772e+03 -3.05978335e+03 -2.24759868e+03 47 1.42033158e+03 2.22740784e+03 3.29686733e+03 | 1.42033158e+03 2.22740784e+03 3.29686733e+03 48 -4.34875618e+05 -3.77557317e+05 -3.52145691e+05 | -4.34875618e+05 -3.77557317e+05 -3.52145691e+05 49 4.24667519e+05 3.83731920e+05 3.43028461e+05 | 4.24667519e+05 3.83731920e+05 3.43028461e+05 50 -6.59110913e+03 1.76084097e+03 2.91274114e+03 | -6.59110913e+03 1.76084097e+03 2.91274114e+03 51 -4.63177439e+03 3.67020951e+03 -5.58937027e+03 | -4.63177439e+03 3.67020951e+03 -5.58937027e+03 52 5.84847661e+03 -4.06441972e+02 1.22113818e+04 | 5.84847661e+03 -4.06441972e+02 1.22113818e+04 53 -7.54318772e+01 9.61741867e+00 1.95109604e+02 | -7.54318772e+01 9.61741867e+00 1.95109604e+02 54 -3.00366661e+05 -1.58508674e+05 -3.39762873e+05 | -3.00366661e+05 -1.58508674e+05 -3.39762873e+05 55 3.00373664e+05 1.58500781e+05 3.39756602e+05 | 3.00373664e+05 1.58500781e+05 3.39756602e+05 56 -4.66271116e+03 -1.03736025e+03 -9.03619788e+03 | -4.66271116e+03 -1.03736025e+03 -9.03619788e+03 57 1.21386324e+04 8.79620048e+03 4.36082524e+03 | 1.21386324e+04 8.79620048e+03 4.36082524e+03 58 -9.05766535e+04 -1.86259816e+05 -1.17736331e+05 | -9.05766535e+04 -1.86259816e+05 -1.17736331e+05 59 9.12244639e+04 1.86778052e+05 1.17419282e+05 | 9.12244639e+04 1.86778052e+05 1.17419282e+05 60 -4.29539107e+03 -1.65697196e+03 -2.63169445e+03 | -4.29539107e+03 -1.65697196e+03 -2.63169445e+03 61 5.44252255e+03 1.72110140e+03 3.32061492e+03 | 5.44252255e+03 1.72110140e+03 3.32061492e+03 62 3.02761896e+03 -5.22296403e+03 2.05972052e+03 | 3.02761896e+03 -5.22296403e+03 2.05972052e+03 63 1.29524786e+03 2.22041735e+03 3.71244560e+03 | 1.29524786e+03 2.22041735e+03 3.71244560e+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 = [52, 9, 7, 23, 17, 41, 53, 2, 15, 1, 60, 24, 58, 21, 29, 8, 48, 4, 51, 55, 62, 13, 44, 3, 11, 49, 34, 36, 46, 14, 43, 37, 63, 35, 26, 33, 27, 31, 57, 61, 54, 5, 50, 30, 22, 47, 28, 45, 16, 25, 42, 18, 0, 6, 40, 19, 59, 38, 12, 56, 10, 39, 20, 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)) = 26607.0731212 V(r_1,...,r_N) = 26607.0731212 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 -5.88700597e+01 -2.30355819e+01 -2.45455173e+01 | -5.88700597e+01 -2.30355819e+01 -2.45455173e+01 1 1.15333668e+02 -9.92909660e+01 -2.40046925e+01 | 1.15333668e+02 -9.92909660e+01 -2.40046925e+01 2 1.81512025e+01 5.23560182e+01 -2.04700129e+01 | 1.81512025e+01 5.23560182e+01 -2.04700129e+01 3 -1.27642166e+02 -2.23072408e+02 1.57305627e+02 | -1.27642166e+02 -2.23072408e+02 1.57305627e+02 4 7.52414353e-01 6.71685929e+00 1.30852504e+00 | 7.52414353e-01 6.71685929e+00 1.30852504e+00 5 4.40028157e+04 -2.06350758e+04 1.29628663e+03 | 4.40028157e+04 -2.06350758e+04 1.29628663e+03 6 -1.05437636e+02 1.39403155e+01 3.91509729e+01 | -1.05437636e+02 1.39403155e+01 3.91509729e+01 7 3.43529121e+01 5.60245961e+01 4.05293880e+01 | 3.43529121e+01 5.60245961e+01 4.05293880e+01 8 -4.72445912e+01 -3.19432387e+01 -2.88614958e+01 | -4.72445912e+01 -3.19432387e+01 -2.88614958e+01 9 4.57455639e+01 3.78948107e+01 3.18838478e+01 | 4.57455639e+01 3.78948107e+01 3.18838478e+01 10 -3.28015564e+00 -1.13748831e+01 -1.21723486e+01 | -3.28015564e+00 -1.13748831e+01 -1.21723486e+01 11 2.15619944e+02 -4.70152933e+02 -6.69002058e+02 | 2.15619944e+02 -4.70152933e+02 -6.69002058e+02 12 -3.40037728e-01 4.56104270e+00 4.48774848e+00 | -3.40037728e-01 4.56104270e+00 4.48774848e+00 13 -5.48101008e+00 1.43889046e+00 -3.61709975e-01 | -5.48101008e+00 1.43889046e+00 -3.61709975e-01 14 1.35100520e+01 6.78442463e+00 -1.06177452e+01 | 1.35100520e+01 6.78442463e+00 -1.06177452e+01 15 -7.09056748e+03 6.54730604e+02 3.63554338e+03 | -7.09056748e+03 6.54730604e+02 3.63554338e+03 16 5.10848292e+00 1.83791965e+00 5.52372794e+00 | 5.10848292e+00 1.83791965e+00 5.52372794e+00 17 1.30849100e+04 1.31471130e+03 -1.02893366e+04 | 1.30849100e+04 1.31471130e+03 -1.02893366e+04 18 2.73458687e+02 9.15296501e+01 -3.77359882e+02 | 2.73458687e+02 9.15296501e+01 -3.77359882e+02 19 5.12831038e+00 2.34665670e+00 4.46896990e+00 | 5.12831038e+00 2.34665670e+00 4.46896990e+00 20 4.43307483e+03 -7.23968979e+03 2.40647932e+03 | 4.43307483e+03 -7.23968979e+03 2.40647932e+03 21 -1.23683229e+04 1.16532474e+03 1.64497302e+03 | -1.23683229e+04 1.16532474e+03 1.64497302e+03 22 -1.77890148e+04 5.82845883e+03 8.26110859e+03 | -1.77890148e+04 5.82845883e+03 8.26110859e+03 23 -4.37424883e+00 8.30190058e+01 -9.95937124e+01 | -4.37424883e+00 8.30190058e+01 -9.95937124e+01 24 -1.61603347e+03 -4.28530796e+03 -6.38812563e+03 | -1.61603347e+03 -4.28530796e+03 -6.38812563e+03 25 1.74654068e+03 4.50549462e+03 6.23970115e+03 | 1.74654068e+03 4.50549462e+03 6.23970115e+03 26 -2.62577414e+01 -1.47993978e+02 -7.54402656e+01 | -2.62577414e+01 -1.47993978e+02 -7.54402656e+01 27 2.26055210e+01 1.44846322e+02 7.80315746e+01 | 2.26055210e+01 1.44846322e+02 7.80315746e+01 28 1.44827449e+03 -1.37882762e+04 -7.79704301e+03 | 1.44827449e+03 -1.37882762e+04 -7.79704301e+03 29 5.65566411e+03 1.35574832e+04 4.43826593e+03 | 5.65566411e+03 1.35574832e+04 4.43826593e+03 30 1.23592945e+04 -1.18950532e+03 -1.65196126e+03 | 1.23592945e+04 -1.18950532e+03 -1.65196126e+03 31 6.33539925e+00 1.91797688e+01 1.22616958e+01 | 6.33539925e+00 1.91797688e+01 1.22616958e+01 32 2.81539228e+00 2.58309541e+00 1.67680753e-01 | 2.81539228e+00 2.58309541e+00 1.67680753e-01 33 -3.21607404e+01 -2.17499650e+01 2.86173808e+01 | -3.21607404e+01 -2.17499650e+01 2.86173808e+01 34 -4.41127030e+04 2.07836055e+04 -1.34490611e+03 | -4.41127030e+04 2.07836055e+04 -1.34490611e+03 35 -1.18603421e+02 -5.80669443e-01 -1.06264937e+02 | -1.18603421e+02 -5.80669443e-01 -1.06264937e+02 36 -2.11587465e+02 -6.93970254e+01 -1.91903300e+02 | -2.11587465e+02 -6.93970254e+01 -1.91903300e+02 37 2.17721925e+02 6.73319282e+01 2.04191227e+02 | 2.17721925e+02 6.73319282e+01 2.04191227e+02 38 -5.15157704e+01 -2.92807534e+01 -3.47660163e+01 | -5.15157704e+01 -2.92807534e+01 -3.47660163e+01 39 5.67791908e+01 2.82047674e+01 2.99092814e+01 | 5.67791908e+01 2.82047674e+01 2.99092814e+01 40 1.26279671e+02 -1.23058837e+02 9.75223166e+00 | 1.26279671e+02 -1.23058837e+02 9.75223166e+00 41 1.23677365e+01 1.91632462e+01 -8.37345354e+01 | 1.23677365e+01 1.91632462e+01 -8.37345354e+01 42 6.58417437e-01 3.36419748e+01 -2.63978186e+01 | 6.58417437e-01 3.36419748e+01 -2.63978186e+01 43 1.14389324e+01 -6.85124434e+00 -2.34134453e+01 | 1.14389324e+01 -6.85124434e+00 -2.34134453e+01 44 -1.46838858e+01 -4.34848625e+01 1.07686999e+02 | -1.46838858e+01 -4.34848625e+01 1.07686999e+02 45 -3.55250499e+00 8.23661924e-01 -2.97897855e+00 | -3.55250499e+00 8.23661924e-01 -2.97897855e+00 46 -3.78183188e+02 -4.52078375e+02 -1.44109426e+02 | -3.78183188e+02 -4.52078375e+02 -1.44109426e+02 47 4.17017948e+02 3.79883329e+02 2.86732672e+02 | 4.17017948e+02 3.79883329e+02 2.86732672e+02 48 1.99604497e+00 -1.91932455e+00 -2.16127126e+00 | 1.99604497e+00 -1.91932455e+00 -2.16127126e+00 49 -2.71111035e+04 -8.19404973e+04 4.63888580e+03 | -2.71111035e+04 -8.19404973e+04 4.63888580e+03 50 2.71041676e+04 8.18459972e+04 -4.55491141e+03 | 2.71041676e+04 8.18459972e+04 -4.55491141e+03 51 1.54997705e+01 1.93039703e+00 1.01680722e+01 | 1.54997705e+01 1.93039703e+00 1.01680722e+01 52 -2.22983957e+02 -7.14567501e+01 -1.77705091e+02 | -2.22983957e+02 -7.14567501e+01 -1.77705091e+02 53 5.84656849e+01 1.17290911e+01 2.02401642e+02 | 5.84656849e+01 1.17290911e+01 2.02401642e+02 54 -8.92865612e+00 -9.58312592e+00 -2.32503657e+01 | -8.92865612e+00 -9.58312592e+00 -2.32503657e+01 55 1.64996122e+01 3.76275300e+00 1.65916256e+01 | 1.64996122e+01 3.76275300e+00 1.65916256e+01 56 -1.93980844e+02 9.70079217e+01 3.70004956e+02 | -1.93980844e+02 9.70079217e+01 3.70004956e+02 57 -7.32876587e+03 -1.06109016e+04 5.36817627e+03 | -7.32876587e+03 -1.06109016e+04 5.36817627e+03 58 7.33545127e+03 1.06197405e+04 -5.36371895e+03 | 7.33545127e+03 1.06197405e+04 -5.36371895e+03 59 1.55867833e-01 -1.16919398e-01 8.23872550e-01 | 1.55867833e-01 -1.16919398e-01 8.23872550e-01 60 -9.99893129e+03 -1.78670543e+04 -1.86365260e+04 | -9.99893129e+03 -1.78670543e+04 -1.86365260e+04 61 1.00014836e+04 1.78904837e+04 1.86455070e+04 | 1.00014836e+04 1.78904837e+04 1.86455070e+04 62 1.65951829e+02 6.13938504e+01 -2.95362328e+01 | 1.65951829e+02 6.13938504e+01 -2.95362328e+01 63 -8.76657306e-01 -3.23242781e+00 -1.74696568e+00 | -8.76657306e-01 -3.23242781e+00 -1.74696568e+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 = [19, 4, 56, 47, 1, 7, 55, 5, 18, 17, 16, 12, 11, 59, 37, 28, 10, 9, 8, 0, 60, 52, 42, 43, 34, 36, 50, 41, 15, 40, 35, 48, 58, 46, 24, 30, 25, 14, 51, 54, 29, 27, 22, 23, 61, 53, 33, 3, 31, 57, 26, 38, 21, 45, 39, 6, 2, 49, 32, 13, 20, 44, 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)) = 118613.860342 V(r_1,...,r_N) = 118613.860342 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 -2.94578916e+01 -1.22391872e+03 -1.39583810e+02 | -2.94578916e+01 -1.22391872e+03 -1.39583810e+02 1 -1.20100583e+03 3.67862949e+02 5.48775591e+02 | -1.20100583e+03 3.67862949e+02 5.48775591e+02 2 1.36257288e+03 5.77549406e+02 -7.52987781e+02 | 1.36257288e+03 5.77549406e+02 -7.52987781e+02 3 4.54964394e+02 -1.20823227e+03 -7.99677276e+02 | 4.54964394e+02 -1.20823227e+03 -7.99677276e+02 4 1.48819158e-01 1.80452339e+00 -6.80669912e+00 | 1.48819158e-01 1.80452339e+00 -6.80669912e+00 5 5.90309764e+04 -4.78540058e+04 -6.33960519e+04 | 5.90309764e+04 -4.78540058e+04 -6.33960519e+04 6 -2.94421380e+02 1.44368950e+02 2.15243640e+02 | -2.94421380e+02 1.44368950e+02 2.15243640e+02 7 -1.15054211e+02 -5.13612406e+02 5.45376648e+02 | -1.15054211e+02 -5.13612406e+02 5.45376648e+02 8 -1.46970794e+02 -5.57604309e+01 -1.28316310e+02 | -1.46970794e+02 -5.57604309e+01 -1.28316310e+02 9 -9.09795162e+02 2.78456590e+02 -3.78734517e+02 | -9.09795162e+02 2.78456590e+02 -3.78734517e+02 10 -6.13679268e+01 -6.86550497e+01 -1.39732407e+02 | -6.13679268e+01 -6.86550497e+01 -1.39732407e+02 11 1.83556704e+03 -1.50309489e+04 -1.54386802e+04 | 1.83556704e+03 -1.50309489e+04 -1.54386802e+04 12 3.03299230e+02 -1.24399460e+03 -1.46914470e+03 | 3.03299230e+02 -1.24399460e+03 -1.46914470e+03 13 2.66299535e+04 -2.70001501e+04 -9.71167454e+03 | 2.66299535e+04 -2.70001501e+04 -9.71167454e+03 14 -7.76832714e+01 4.61604364e+01 -8.38267978e+00 | -7.76832714e+01 4.61604364e+01 -8.38267978e+00 15 3.61961610e+02 -6.35591486e+02 -6.08871447e+02 | 3.61961610e+02 -6.35591486e+02 -6.08871447e+02 16 5.56303735e+00 -4.09789094e+00 5.23061280e+00 | 5.56303735e+00 -4.09789094e+00 5.23061280e+00 17 -1.42051307e+03 1.55321997e+03 -2.96347299e+03 | -1.42051307e+03 1.55321997e+03 -2.96347299e+03 18 7.19180085e+01 8.76775030e+01 -3.75900936e+02 | 7.19180085e+01 8.76775030e+01 -3.75900936e+02 19 -8.18178657e+04 2.43268152e+04 -4.48749952e+04 | -8.18178657e+04 2.43268152e+04 -4.48749952e+04 20 -8.39738747e+03 5.01996449e+02 -1.44689484e+03 | -8.39738747e+03 5.01996449e+02 -1.44689484e+03 21 9.27916941e+03 -5.05196171e+02 4.97057242e+03 | 9.27916941e+03 -5.05196171e+02 4.97057242e+03 22 -9.71468757e+02 -6.72641845e+02 -1.66704199e+03 | -9.71468757e+02 -6.72641845e+02 -1.66704199e+03 23 -1.31530492e+05 1.47382359e+05 -7.39736879e+04 | -1.31530492e+05 1.47382359e+05 -7.39736879e+04 24 2.08436965e+02 4.60099723e+01 -1.33589683e+02 | 2.08436965e+02 4.60099723e+01 -1.33589683e+02 25 -8.36484784e+01 -1.39329811e+02 1.64646353e+02 | -8.36484784e+01 -1.39329811e+02 1.64646353e+02 26 -1.72017973e+02 1.44303345e+01 -3.08614964e+02 | -1.72017973e+02 1.44303345e+01 -3.08614964e+02 27 2.56002391e+02 1.13847131e+02 1.52689912e+02 | 2.56002391e+02 1.13847131e+02 1.52689912e+02 28 -1.76516966e+03 1.50300721e+04 1.54682566e+04 | -1.76516966e+03 1.50300721e+04 1.54682566e+04 29 1.19264951e+02 3.89052206e+01 -6.73918802e+01 | 1.19264951e+02 3.89052206e+01 -6.73918802e+01 30 8.18819864e+04 -2.42171412e+04 4.50647002e+04 | 8.18819864e+04 -2.42171412e+04 4.50647002e+04 31 -1.53077223e+04 2.03900178e+04 -1.08451982e+04 | -1.53077223e+04 2.03900178e+04 -1.08451982e+04 32 -9.33864005e+00 -1.42417672e+00 -1.04421349e+01 | -9.33864005e+00 -1.42417672e+00 -1.04421349e+01 33 -4.95013712e+04 -2.21533692e+04 5.68795613e+04 | -4.95013712e+04 -2.21533692e+04 5.68795613e+04 34 -9.32436602e+03 6.99224017e+04 6.42215627e+03 | -9.32436602e+03 6.99224017e+04 6.42215627e+03 35 2.76249564e+04 -1.65304643e+04 -2.92690732e+04 | 2.76249564e+04 -1.65304643e+04 -2.92690732e+04 36 7.54595576e+00 2.06230519e+00 6.40578738e+00 | 7.54595576e+00 2.06230519e+00 6.40578738e+00 37 -3.02670291e+04 -2.40975832e+04 2.80316556e+04 | -3.02670291e+04 -2.40975832e+04 2.80316556e+04 38 -2.85421961e+02 7.98786626e+01 1.22982044e+02 | -2.85421961e+02 7.98786626e+01 1.22982044e+02 39 -1.36672788e+05 -5.92735043e+04 1.18205477e+05 | -1.36672788e+05 -5.92735043e+04 1.18205477e+05 40 2.97964761e+01 -1.22499512e+02 -1.84139005e+01 | 2.97964761e+01 -1.22499512e+02 -1.84139005e+01 41 6.57450333e+01 -1.68039778e+02 1.10118477e+02 | 6.57450333e+01 -1.68039778e+02 1.10118477e+02 42 -2.55069676e+04 2.78798849e+04 1.12248252e+04 | -2.55069676e+04 2.78798849e+04 1.12248252e+04 43 2.95348651e+01 1.81389488e+01 1.49426475e+01 | 2.95348651e+01 1.81389488e+01 1.49426475e+01 44 -1.91656536e+04 -3.60264909e+04 -6.40696610e+03 | -1.91656536e+04 -3.60264909e+04 -6.40696610e+03 45 1.91560921e+04 3.60360084e+04 6.39899219e+03 | 1.91560921e+04 3.60360084e+04 6.39899219e+03 46 -1.24809152e+04 1.54852932e+04 -6.57478284e+04 | -1.24809152e+04 1.54852932e+04 -6.57478284e+04 47 4.23145542e+04 8.53691797e+03 3.82563287e+04 | 4.23145542e+04 8.53691797e+03 3.82563287e+04 48 -2.00765593e+02 -8.08370621e+02 -4.09374497e+02 | -2.00765593e+02 -8.08370621e+02 -4.09374497e+02 49 2.26021514e+02 8.24568812e+02 3.82055380e+02 | 2.26021514e+02 8.24568812e+02 3.82055380e+02 50 1.32494476e+05 -1.46623583e+05 7.57037488e+04 | 1.32494476e+05 -1.46623583e+05 7.57037488e+04 51 -3.18239753e+01 5.45472385e+01 -3.84832208e+01 | -3.18239753e+01 5.45472385e+01 -3.84832208e+01 52 9.98526741e+04 6.89953286e+04 -8.89304755e+04 | 9.98526741e+04 6.89953286e+04 -8.89304755e+04 53 1.00303901e+03 -1.75992538e+03 5.68102586e+03 | 1.00303901e+03 -1.75992538e+03 5.68102586e+03 54 -1.54887335e+02 2.19555375e+01 -4.10166002e+01 | -1.54887335e+02 2.19555375e+01 -4.10166002e+01 55 1.40793621e+02 -7.43346294e+00 5.89129892e+01 | 1.40793621e+02 -7.43346294e+00 5.89129892e+01 56 -5.24007555e+03 2.55640025e+03 -8.06392104e+03 | -5.24007555e+03 2.55640025e+03 -8.06392104e+03 57 9.75601553e+03 2.42561560e+03 3.95159737e+03 | 9.75601553e+03 2.42561560e+03 3.95159737e+03 58 1.52447861e+04 -2.03138050e+04 1.09994933e+04 | 1.52447861e+04 -2.03138050e+04 1.09994933e+04 59 6.21202232e+00 9.25093074e+00 1.24604559e+01 | 6.21202232e+00 9.25093074e+00 1.24604559e+01 60 3.64584435e+02 2.86601656e+01 3.50425839e+02 | 3.64584435e+02 2.86601656e+01 3.50425839e+02 61 2.09518484e+01 2.93876106e+01 1.33236487e+01 | 2.09518484e+01 2.93876106e+01 1.33236487e+01 62 3.00311829e+03 4.45508765e+03 -1.38621362e+03 | 3.00311829e+03 4.45508765e+03 -1.38621362e+03 63 7.63142392e-01 -3.17265593e+00 -4.34032920e+00 | 7.63142392e-01 -3.17265593e+00 -4.34032920e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [55, 19, 54, 23, 56, 13, 31, 33, 11, 53, 46, 8, 18, 5, 42, 16, 15, 38, 12, 1, 57, 61, 48, 3, 47, 29, 58, 51, 49, 25, 62, 6, 35, 7, 45, 32, 59, 40, 17, 44, 37, 50, 14, 63, 39, 34, 10, 24, 22, 28, 41, 27, 60, 9, 2, 0, 4, 20, 26, 36, 52, 21, 30, 43] 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)) = 2216.83039314 V(r_1,...,r_N) = 2216.83039314 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 -2.87762034e+01 -4.48421652e+01 -6.42059121e+01 | -2.87762034e+01 -4.48421652e+01 -6.42059121e+01 1 2.74082447e+01 3.62358305e+01 5.60066528e+01 | 2.74082447e+01 3.62358305e+01 5.60066528e+01 2 4.88861247e-03 -3.26031882e-02 6.27782953e-02 | 4.88861247e-03 -3.26031882e-02 6.27782953e-02 3 -6.58590064e+00 3.56202284e+00 -2.41033023e+00 | -6.58590064e+00 3.56202284e+00 -2.41033023e+00 4 -2.07767893e+03 -1.82163332e+03 -7.19103979e+02 | -2.07767893e+03 -1.82163332e+03 -7.19103979e+02 5 2.07496207e+03 1.82387322e+03 7.15599833e+02 | 2.07496207e+03 1.82387322e+03 7.15599833e+02 6 -2.99251762e+01 -3.83850890e+01 -3.72031657e+01 | -2.99251762e+01 -3.83850890e+01 -3.72031657e+01 7 3.06788078e+01 4.28455836e+01 4.64758410e+01 | 3.06788078e+01 4.28455836e+01 4.64758410e+01 8 -3.00817292e+01 -2.57513387e+02 -1.16353055e+02 | -3.00817292e+01 -2.57513387e+02 -1.16353055e+02 9 -4.58357635e+01 1.70606198e+02 2.11837004e+02 | -4.58357635e+01 1.70606198e+02 2.11837004e+02 10 7.68418353e+01 8.46243638e+01 -9.87717750e+01 | 7.68418353e+01 8.46243638e+01 -9.87717750e+01 11 2.10872768e-01 7.71736276e-02 2.01352451e-01 | 2.10872768e-01 7.71736276e-02 2.01352451e-01 12 -1.17359042e+01 -1.02451076e+01 -1.03012977e+01 | -1.17359042e+01 -1.02451076e+01 -1.03012977e+01 13 1.20087948e+01 1.00963869e+01 1.07329785e+01 | 1.20087948e+01 1.00963869e+01 1.07329785e+01 14 -3.02376543e+01 -7.62204406e+01 -7.14677172e+01 | -3.02376543e+01 -7.62204406e+01 -7.14677172e+01 15 3.20210711e+02 -2.49413946e+02 -3.78879767e+02 | 3.20210711e+02 -2.49413946e+02 -3.78879767e+02 16 -5.52635911e-01 -1.86916035e+00 -1.15836599e+00 | -5.52635911e-01 -1.86916035e+00 -1.15836599e+00 17 -2.13440731e+02 -3.73204985e+01 1.87727747e+02 | -2.13440731e+02 -3.73204985e+01 1.87727747e+02 18 2.19266622e+02 3.77928745e+01 -2.02564379e+02 | 2.19266622e+02 3.77928745e+01 -2.02564379e+02 19 -5.83019264e+00 1.26713650e+01 -2.22909895e+00 | -5.83019264e+00 1.26713650e+01 -2.22909895e+00 20 -1.26644620e+00 2.70550164e+00 -2.10841765e+00 | -1.26644620e+00 2.70550164e+00 -2.10841765e+00 21 -1.95956114e+02 2.55354928e+02 -2.43178660e+02 | -1.95956114e+02 2.55354928e+02 -2.43178660e+02 22 -2.84188799e+01 2.89832220e+01 -1.03786865e+01 | -2.84188799e+01 2.89832220e+01 -1.03786865e+01 23 -6.15042547e+00 8.52197189e+00 -2.59148871e+00 | -6.15042547e+00 8.52197189e+00 -2.59148871e+00 24 -5.76596149e+02 -2.15067980e+02 -5.42860694e+02 | -5.76596149e+02 -2.15067980e+02 -5.42860694e+02 25 -7.40105909e+02 7.66686283e+02 -3.73616803e+03 | -7.40105909e+02 7.66686283e+02 -3.73616803e+03 26 3.66760352e+00 1.03882076e+01 -7.97717696e+00 | 3.66760352e+00 1.03882076e+01 -7.97717696e+00 27 1.97411696e+00 2.23681371e+00 6.20870690e-01 | 1.97411696e+00 2.23681371e+00 6.20870690e-01 28 1.31534375e+03 -5.61376373e+02 4.28110032e+03 | 1.31534375e+03 -5.61376373e+02 4.28110032e+03 29 1.48274239e+01 -6.53777366e+00 -1.11672213e+01 | 1.48274239e+01 -6.53777366e+00 -1.11672213e+01 30 5.80942712e+00 -1.23592877e+01 1.85333229e+00 | 5.80942712e+00 -1.23592877e+01 1.85333229e+00 31 -3.41035232e+01 8.62087910e+01 -8.02540061e+01 | -3.41035232e+01 8.62087910e+01 -8.02540061e+01 32 -9.61929967e-01 -1.00676539e+00 -8.67057331e-01 | -9.61929967e-01 -1.00676539e+00 -8.67057331e-01 33 -3.50646325e+02 -5.45788181e+02 1.10408887e+02 | -3.50646325e+02 -5.45788181e+02 1.10408887e+02 34 -2.11223693e+03 -3.73668711e+03 -1.85650597e+03 | -2.11223693e+03 -3.73668711e+03 -1.85650597e+03 35 2.46182278e+03 4.27806150e+03 1.73647892e+03 | 2.46182278e+03 4.27806150e+03 1.73647892e+03 36 2.47608776e-01 -4.72942028e-01 3.23049162e-01 | 2.47608776e-01 -4.72942028e-01 3.23049162e-01 37 3.72860122e-02 1.11296861e-01 3.78933062e-03 | 3.72860122e-02 1.11296861e-01 3.78933062e-03 38 -4.46144033e+00 -4.49900994e+00 -2.70810115e+00 | -4.46144033e+00 -4.49900994e+00 -2.70810115e+00 39 -2.42036209e+01 3.13863728e+00 1.03822656e+01 | -2.42036209e+01 3.13863728e+00 1.03822656e+01 40 2.32455048e+00 -2.41004936e+00 3.51111503e+00 | 2.32455048e+00 -2.41004936e+00 3.51111503e+00 41 4.31150323e-01 -4.95913779e+00 -9.83954533e-01 | 4.31150323e-01 -4.95913779e+00 -9.83954533e-01 42 -1.15066655e+00 -2.88116703e+00 -4.64485509e+00 | -1.15066655e+00 -2.88116703e+00 -4.64485509e+00 43 2.60916779e+03 -8.26806858e+02 -1.20358396e+03 | 2.60916779e+03 -8.26806858e+02 -1.20358396e+03 44 -8.50159794e+00 -2.66999758e+01 -7.57553413e+00 | -8.50159794e+00 -2.66999758e+01 -7.57553413e+00 45 9.56034731e+00 2.59025753e+01 8.39476362e+00 | 9.56034731e+00 2.59025753e+01 8.39476362e+00 46 -5.35448827e+00 3.15717191e+00 -4.09719728e+00 | -5.35448827e+00 3.15717191e+00 -4.09719728e+00 47 1.87509887e+00 1.16039329e+00 5.82493191e+00 | 1.87509887e+00 1.16039329e+00 5.82493191e+00 48 1.85212751e+01 -2.93768165e+01 2.02032043e+01 | 1.85212751e+01 -2.93768165e+01 2.02032043e+01 49 9.62017146e-01 1.05619966e+00 5.20129608e+00 | 9.62017146e-01 1.05619966e+00 5.20129608e+00 50 8.12029023e+00 -5.01273749e+00 3.70484289e+00 | 8.12029023e+00 -5.01273749e+00 3.70484289e+00 51 -5.57499969e+00 1.08370565e+01 -7.27258693e+00 | -5.57499969e+00 1.08370565e+01 -7.27258693e+00 52 2.10661613e+01 -1.87504287e+01 -3.70746421e+00 | 2.10661613e+01 -1.87504287e+01 -3.70746421e+00 53 7.20998012e+00 2.28282348e+01 9.91259804e+00 | 7.20998012e+00 2.28282348e+01 9.91259804e+00 54 -5.71072165e-01 -3.08078158e-01 -2.46150084e-01 | -5.71072165e-01 -3.08078158e-01 -2.46150084e-01 55 6.27684666e-01 2.56698871e-01 2.01955202e-01 | 6.27684666e-01 2.56698871e-01 2.01955202e-01 56 -9.84779384e+01 5.23476020e+01 6.95737787e+02 | -9.84779384e+01 5.23476020e+01 6.95737787e+02 57 -2.09154879e+01 -3.12838237e+01 2.09801355e+01 | -2.09154879e+01 -3.12838237e+01 2.09801355e+01 58 5.56413891e+01 -4.82151383e+01 6.59770170e+01 | 5.56413891e+01 -4.82151383e+01 6.59770170e+01 59 -2.10456400e-02 -1.51532737e-02 9.14861398e-03 | -2.10456400e-02 -1.51532737e-02 9.14861398e-03 60 -2.60603506e+03 8.31005122e+02 1.20656808e+03 | -2.60603506e+03 8.31005122e+02 1.20656808e+03 61 5.40355639e-02 1.71369701e-01 1.23761383e-01 | 5.40355639e-02 1.71369701e-01 1.23761383e-01 62 -5.03862113e-01 1.82352109e+00 1.41831745e+01 | -5.03862113e-01 1.82352109e+00 1.41831745e+01 63 2.01012221e+00 2.66238573e+00 3.17661303e+00 | 2.01012221e+00 2.66238573e+00 3.17661303e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [8, 45, 51, 42, 39, 44, 40, 12, 0, 15, 24, 13, 7, 11, 36, 9, 50, 20, 55, 29, 17, 33, 57, 30, 10, 32, 28, 48, 26, 19, 23, 41, 25, 21, 62, 58, 14, 63, 60, 4, 6, 31, 3, 53, 5, 1, 49, 52, 27, 46, 16, 2, 47, 43, 61, 18, 59, 22, 35, 56, 38, 54, 34, 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)) = 370445.719211 V(r_1,...,r_N) = 370445.719211 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 -1.97560518e+03 -3.50566761e+03 -1.13440555e+03 | -1.97560518e+03 -3.50566761e+03 -1.13440555e+03 1 -3.84105101e+03 -3.51134836e+03 6.23342771e+03 | -3.84105101e+03 -3.51134836e+03 6.23342771e+03 2 5.52639449e+03 7.04664834e+03 -5.36483641e+03 | 5.52639449e+03 7.04664834e+03 -5.36483641e+03 3 -7.97626141e+01 1.51569799e+02 -2.07942183e+02 | -7.97626141e+01 1.51569799e+02 -2.07942183e+02 4 5.06330199e+01 -2.07924568e+02 1.25693753e+02 | 5.06330199e+01 -2.07924568e+02 1.25693753e+02 5 2.83751999e+05 -3.84446823e+05 -4.10176673e+05 | 2.83751999e+05 -3.84446823e+05 -4.10176673e+05 6 -1.22831508e+03 -1.33502897e+03 -1.24753856e+03 | -1.22831508e+03 -1.33502897e+03 -1.24753856e+03 7 5.22425880e+05 -7.43757099e+05 -7.25872853e+05 | 5.22425880e+05 -7.43757099e+05 -7.25872853e+05 8 3.27314190e-01 6.00982428e+00 4.88136322e+00 | 3.27314190e-01 6.00982428e+00 4.88136322e+00 9 -2.26127905e+03 5.14922679e+03 -2.08308243e+03 | -2.26127905e+03 5.14922679e+03 -2.08308243e+03 10 4.90138355e+02 8.80124373e+01 -9.71634932e+02 | 4.90138355e+02 8.80124373e+01 -9.71634932e+02 11 1.26042772e+02 1.50358108e+02 4.20923405e+01 | 1.26042772e+02 1.50358108e+02 4.20923405e+01 12 1.72278386e+03 -5.42826962e+03 2.91129823e+03 | 1.72278386e+03 -5.42826962e+03 2.91129823e+03 13 8.37181312e+02 -6.57314117e+02 -9.92571559e+01 | 8.37181312e+02 -6.57314117e+02 -9.92571559e+01 14 -1.14775065e+03 -2.09360363e+03 -1.38843476e+03 | -1.14775065e+03 -2.09360363e+03 -1.38843476e+03 15 -3.64940597e+04 -5.52838647e+05 -6.72923560e+05 | -3.64940597e+04 -5.52838647e+05 -6.72923560e+05 16 -3.08268403e+02 -2.38062092e+02 -1.10904647e+02 | -3.08268403e+02 -2.38062092e+02 -1.10904647e+02 17 -1.25560479e+05 -1.11575046e+05 4.50020617e+04 | -1.25560479e+05 -1.11575046e+05 4.50020617e+04 18 1.25677340e+05 1.11626158e+05 -4.49756864e+04 | 1.25677340e+05 1.11626158e+05 -4.49756864e+04 19 1.61548534e+02 2.49248693e+02 -6.65053384e+00 | 1.61548534e+02 2.49248693e+02 -6.65053384e+00 20 -6.53684439e+01 1.91245109e+01 -4.22277613e+02 | -6.53684439e+01 1.91245109e+01 -4.22277613e+02 21 -3.43296619e+03 -4.17267019e+03 6.49422149e+03 | -3.43296619e+03 -4.17267019e+03 6.49422149e+03 22 -1.53604171e+01 -1.20996149e+01 1.88559692e+00 | -1.53604171e+01 -1.20996149e+01 1.88559692e+00 23 -1.10541100e+03 3.72690224e+03 -3.62782156e+03 | -1.10541100e+03 3.72690224e+03 -3.62782156e+03 24 6.01183528e+01 1.36106819e+02 -8.95870868e+01 | 6.01183528e+01 1.36106819e+02 -8.95870868e+01 25 -5.28849674e+02 -8.05796008e+02 8.98142468e+02 | -5.28849674e+02 -8.05796008e+02 8.98142468e+02 26 -5.69684349e+03 -1.14055112e+04 -1.47214040e+04 | -5.69684349e+03 -1.14055112e+04 -1.47214040e+04 27 6.28207189e+03 1.21961290e+04 1.37611844e+04 | 6.28207189e+03 1.21961290e+04 1.37611844e+04 28 2.63263685e+05 1.25682365e+05 -1.20289563e+05 | 2.63263685e+05 1.25682365e+05 -1.20289563e+05 29 8.12285576e+01 3.60394708e+01 -7.33555736e+00 | 8.12285576e+01 3.60394708e+01 -7.33555736e+00 30 3.85039971e+03 4.11616809e+03 -6.36505220e+03 | 3.85039971e+03 4.11616809e+03 -6.36505220e+03 31 3.45741123e+01 1.65946526e+02 1.25185924e+02 | 3.45741123e+01 1.65946526e+02 1.25185924e+02 32 -1.81267251e+01 -1.39760743e+01 -1.33705032e+01 | -1.81267251e+01 -1.39760743e+01 -1.33705032e+01 33 -1.16849059e+04 -4.50270150e+03 1.03252779e+04 | -1.16849059e+04 -4.50270150e+03 1.03252779e+04 34 -2.72972026e+05 3.89392389e+05 3.99422223e+05 | -2.72972026e+05 3.89392389e+05 3.99422223e+05 35 -2.95673131e+03 1.13396244e+04 -7.97946340e+03 | -2.95673131e+03 1.13396244e+04 -7.97946340e+03 36 -1.82150783e+01 -7.61816971e+01 -2.93191740e+01 | -1.82150783e+01 -7.61816971e+01 -2.93191740e+01 37 3.59234449e+01 1.68453453e+01 8.94986945e+01 | 3.59234449e+01 1.68453453e+01 8.94986945e+01 38 -1.08959793e+02 -6.11449615e+01 -3.91789587e+01 | -1.08959793e+02 -6.11449615e+01 -3.91789587e+01 39 6.05169960e+01 4.70358630e+01 1.05127211e+02 | 6.05169960e+01 4.70358630e+01 1.05127211e+02 40 4.09058479e+02 -7.13833229e+02 -1.63104310e+02 | 4.09058479e+02 -7.13833229e+02 -1.63104310e+02 41 -1.99684889e+05 1.08885821e+05 -1.60618148e+05 | -1.99684889e+05 1.08885821e+05 -1.60618148e+05 42 -3.03216351e+02 -4.85688109e+00 5.29239578e+02 | -3.03216351e+02 -4.85688109e+00 5.29239578e+02 43 2.74820251e+01 -2.92722782e+01 -1.99574837e+01 | 2.74820251e+01 -2.92722782e+01 -1.99574837e+01 44 1.99954302e+05 -1.08824926e+05 1.60986662e+05 | 1.99954302e+05 -1.08824926e+05 1.60986662e+05 45 2.48042814e+00 4.12855858e+00 3.32679548e+00 | 2.48042814e+00 4.12855858e+00 3.32679548e+00 46 2.49183254e+03 -1.12640064e+04 8.79729017e+03 | 2.49183254e+03 -1.12640064e+04 8.79729017e+03 47 4.66438061e+01 2.74250827e+00 4.65624433e+01 | 4.66438061e+01 2.74250827e+00 4.65624433e+01 48 -5.21498183e+05 7.44801405e+05 7.27302603e+05 | -5.21498183e+05 7.44801405e+05 7.27302603e+05 49 -4.01440985e+03 2.31748534e+03 -3.20589462e+03 | -4.01440985e+03 2.31748534e+03 -3.20589462e+03 50 3.24463508e+03 -8.65072811e+02 -6.65452309e+02 | 3.24463508e+03 -8.65072811e+02 -6.65452309e+02 51 -5.05461337e+03 4.89980375e+03 -1.78013162e+03 | -5.05461337e+03 4.89980375e+03 -1.78013162e+03 52 1.15362318e+03 -5.38835221e+03 6.90037061e+03 | 1.15362318e+03 -5.38835221e+03 6.90037061e+03 53 8.42346663e+01 -1.01552833e+01 4.24665734e+01 | 8.42346663e+01 -1.01552833e+01 4.24665734e+01 54 -2.85364774e+03 -3.45832601e+03 -7.14985900e+02 | -2.85364774e+03 -3.45832601e+03 -7.14985900e+02 55 2.85680097e+03 3.45504238e+03 7.10340358e+02 | 2.85680097e+03 3.45504238e+03 7.10340358e+02 56 -2.25430167e+05 4.29703310e+05 7.93875525e+05 | -2.25430167e+05 4.29703310e+05 7.93875525e+05 57 9.30952186e+01 1.42812422e+02 3.57477484e+01 | 9.30952186e+01 1.42812422e+02 3.57477484e+01 58 4.92506237e+01 3.16611702e+01 -3.40313703e+01 | 4.92506237e+01 3.16611702e+01 -3.40313703e+01 59 3.24944434e+01 3.16581501e+01 6.90312848e+01 | 3.24944434e+01 3.16581501e+01 6.90312848e+01 60 -2.08943252e+03 -2.10039913e+03 -2.21462661e+03 | -2.08943252e+03 -2.10039913e+03 -2.21462661e+03 61 2.51867350e+03 1.77987284e+03 2.16850163e+03 | 2.51867350e+03 1.77987284e+03 2.16850163e+03 62 5.45732630e+03 -4.43310696e+03 2.47098005e+03 | 5.45732630e+03 -4.43310696e+03 2.47098005e+03 63 -4.31826360e+02 3.39570269e+02 8.33135597e+01 | -4.31826360e+02 3.39570269e+02 8.33135597e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [5, 39, 58, 28, 12, 0, 33, 29, 23, 55, 48, 19, 4, 61, 62, 45, 60, 44, 34, 11, 63, 43, 47, 8, 49, 26, 25, 54, 3, 7, 59, 38, 35, 6, 18, 32, 53, 57, 31, 1, 50, 52, 46, 21, 17, 15, 42, 22, 10, 24, 40, 56, 41, 36, 27, 9, 51, 37, 2, 30, 16, 13, 14, 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)) = 17862.5513849 V(r_1,...,r_N) = 17862.5513849 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 1.62383645e+00 4.25950016e+00 2.64216969e+00 | 1.62383645e+00 4.25950016e+00 2.64216969e+00 1 3.77247529e+03 -2.77027758e+03 -3.33818129e+03 | 3.77247529e+03 -2.77027758e+03 -3.33818129e+03 2 1.07482112e+00 1.01560159e+00 6.36754949e+00 | 1.07482112e+00 1.01560159e+00 6.36754949e+00 3 2.79283330e+00 -4.52931278e+00 4.19061512e+00 | 2.79283330e+00 -4.52931278e+00 4.19061512e+00 4 -4.93920827e+03 -5.32755646e+03 -8.02492862e+02 | -4.93920827e+03 -5.32755646e+03 -8.02492862e+02 5 4.95593264e+03 5.32758137e+03 7.69438246e+02 | 4.95593264e+03 5.32758137e+03 7.69438246e+02 6 -3.85127554e+03 2.63622343e+03 3.05467065e+03 | -3.85127554e+03 2.63622343e+03 3.05467065e+03 7 9.02725492e+01 1.34727608e+02 2.89391809e+02 | 9.02725492e+01 1.34727608e+02 2.89391809e+02 8 -6.67090797e+01 -1.10463103e+02 -7.63101107e+01 | -6.67090797e+01 -1.10463103e+02 -7.63101107e+01 9 -1.35743541e+04 -1.29447382e+04 1.78828372e+03 | -1.35743541e+04 -1.29447382e+04 1.78828372e+03 10 2.15050081e+04 1.12922562e+04 -1.50673098e+04 | 2.15050081e+04 1.12922562e+04 -1.50673098e+04 11 2.91667890e+02 -4.10548387e+02 -2.38387691e+02 | 2.91667890e+02 -4.10548387e+02 -2.38387691e+02 12 -1.39363517e+00 8.95583957e+00 1.45630583e+00 | -1.39363517e+00 8.95583957e+00 1.45630583e+00 13 5.75923370e+03 -2.43117892e+03 -4.35591476e+03 | 5.75923370e+03 -2.43117892e+03 -4.35591476e+03 14 -7.86932995e+03 1.77314787e+03 1.33684922e+04 | -7.86932995e+03 1.77314787e+03 1.33684922e+04 15 4.70990938e+00 3.90745908e+00 -1.83999562e+00 | 4.70990938e+00 3.90745908e+00 -1.83999562e+00 16 -4.54793341e+03 -8.04870036e+02 -6.32879919e+03 | -4.54793341e+03 -8.04870036e+02 -6.32879919e+03 17 4.55603954e+03 8.08407882e+02 6.33474187e+03 | 4.55603954e+03 8.08407882e+02 6.33474187e+03 18 -3.60616880e-01 -4.19158144e+00 5.97256574e+00 | -3.60616880e-01 -4.19158144e+00 5.97256574e+00 19 4.91179188e+00 -8.47593393e+00 1.19622327e+00 | 4.91179188e+00 -8.47593393e+00 1.19622327e+00 20 -3.10702857e+00 -3.13199260e+00 -4.15559845e+00 | -3.10702857e+00 -3.13199260e+00 -4.15559845e+00 21 5.81499730e+01 -8.96404126e+01 -4.95114051e+01 | 5.81499730e+01 -8.96404126e+01 -4.95114051e+01 22 -2.41355516e+01 -3.43323420e+01 -2.58588086e+01 | -2.41355516e+01 -3.43323420e+01 -2.58588086e+01 23 2.99274971e+01 2.69906961e+01 2.51180679e+01 | 2.99274971e+01 2.69906961e+01 2.51180679e+01 24 -3.36130130e+02 -8.88517582e+02 -5.82152570e+02 | -3.36130130e+02 -8.88517582e+02 -5.82152570e+02 25 6.56898292e+02 -1.42191385e+03 -2.99130371e+03 | 6.56898292e+02 -1.42191385e+03 -2.99130371e+03 26 -3.81980441e+00 -5.34228763e+00 9.71980315e+00 | -3.81980441e+00 -5.34228763e+00 9.71980315e+00 27 -5.93854078e+00 -2.69888209e+00 1.32944673e+00 | -5.93854078e+00 -2.69888209e+00 1.32944673e+00 28 -3.09136344e+02 3.54895599e+02 2.08808875e+02 | -3.09136344e+02 3.54895599e+02 2.08808875e+02 29 -1.32464415e+01 5.71108477e+01 3.20690789e+01 | -1.32464415e+01 5.71108477e+01 3.20690789e+01 30 -3.10215416e+02 2.30684075e+03 3.58408358e+03 | -3.10215416e+02 2.30684075e+03 3.58408358e+03 31 -1.53308676e+01 6.28973843e+01 -7.17985723e+01 | -1.53308676e+01 6.28973843e+01 -7.17985723e+01 32 -3.07621112e+01 -2.64437326e+02 -1.54999848e+02 | -3.07621112e+01 -2.64437326e+02 -1.54999848e+02 33 6.32811931e+03 -7.84234760e+02 -7.27212204e+03 | 6.32811931e+03 -7.84234760e+02 -7.27212204e+03 34 -2.09045008e+01 1.07580190e+01 3.00573281e+01 | -2.09045008e+01 1.07580190e+01 3.00573281e+01 35 -4.17284851e+00 1.15868771e+00 7.17068100e+00 | -4.17284851e+00 1.15868771e+00 7.17068100e+00 36 -3.28743249e+00 1.06209080e+01 -5.58633054e+00 | -3.28743249e+00 1.06209080e+01 -5.58633054e+00 37 5.28275614e+00 4.88895104e+00 -5.59847371e+00 | 5.28275614e+00 4.88895104e+00 -5.59847371e+00 38 -6.28372146e+03 1.05867247e+03 7.42391013e+03 | -6.28372146e+03 1.05867247e+03 7.42391013e+03 39 1.54535147e+00 2.42961419e-01 -1.00567625e+01 | 1.54535147e+00 2.42961419e-01 -1.00567625e+01 40 3.08941898e+00 5.94981173e+00 7.01485354e-01 | 3.08941898e+00 5.94981173e+00 7.01485354e-01 41 9.91848253e-01 5.43575220e-01 1.15022152e+00 | 9.91848253e-01 5.43575220e-01 1.15022152e+00 42 -5.79057144e+03 2.31513697e+03 4.28633011e+03 | -5.79057144e+03 2.31513697e+03 4.28633011e+03 43 1.59695941e+01 1.17942669e+02 6.72515170e+01 | 1.59695941e+01 1.17942669e+02 6.72515170e+01 44 -7.95298667e+00 -4.60093188e+00 -5.96054994e+00 | -7.95298667e+00 -4.60093188e+00 -5.96054994e+00 45 -6.46024014e-01 9.02241494e+00 -2.57160741e-01 | -6.46024014e-01 9.02241494e+00 -2.57160741e-01 46 -2.24470755e+00 -1.74282661e+02 -1.28691164e+02 | -2.24470755e+00 -1.74282661e+02 -1.28691164e+02 47 2.06725169e-01 1.73768451e+02 1.18562068e+02 | 2.06725169e-01 1.73768451e+02 1.18562068e+02 48 9.38018678e+00 -5.80452699e+00 1.15208329e+00 | 9.38018678e+00 -5.80452699e+00 1.15208329e+00 49 5.97106366e+00 -5.67963282e-01 1.88887577e+00 | 5.97106366e+00 -5.67963282e-01 1.88887577e+00 50 -5.75900336e+03 -2.28341874e+03 -4.97092548e+03 | -5.75900336e+03 -2.28341874e+03 -4.97092548e+03 51 5.70505983e+03 2.36038901e+03 5.02893230e+03 | 5.70505983e+03 2.36038901e+03 5.02893230e+03 52 2.63035569e+00 -1.27502492e+00 -4.15615230e+00 | 2.63035569e+00 -1.27502492e+00 -4.15615230e+00 53 -2.53016218e+01 -4.08005331e+01 2.46635948e+01 | -2.53016218e+01 -4.08005331e+01 2.46635948e+01 54 -1.55874480e+04 -7.94749010e+04 -3.86266880e+04 | -1.55874480e+04 -7.94749010e+04 -3.86266880e+04 55 1.55911117e+04 7.94700738e+04 3.86214592e+04 | 1.55911117e+04 7.94700738e+04 3.86214592e+04 56 4.56397415e+00 8.84722834e+00 -4.77393940e+00 | 4.56397415e+00 8.84722834e+00 -4.77393940e+00 57 -1.63417015e+03 3.03925137e+02 -5.18542751e+02 | -1.63417015e+03 3.03925137e+02 -5.18542751e+02 58 1.82271814e+01 -7.13527041e+01 6.47994666e+01 | 1.82271814e+01 -7.13527041e+01 6.47994666e+01 59 -3.41525832e+00 -6.39283207e+00 -1.26716307e+00 | -3.41525832e+00 -6.39283207e+00 -1.26716307e+00 60 1.61319103e+03 -3.45887707e+02 4.71109509e+02 | 1.61319103e+03 -3.45887707e+02 4.71109509e+02 61 3.19661185e+01 1.43098857e+01 2.41474746e+01 | 3.19661185e+01 1.43098857e+01 2.41474746e+01 62 -4.20943401e+00 5.46321613e+01 -1.86563673e+01 | -4.20943401e+00 5.46321613e+01 -1.86563673e+01 63 1.41097999e+00 2.62395355e-01 1.03967564e+00 | 1.41097999e+00 2.62395355e-01 1.03967564e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [47, 60, 18, 28, 9, 24, 53, 51, 49, 4, 21, 43, 22, 31, 27, 41, 44, 57, 2, 52, 30, 10, 12, 62, 5, 40, 50, 14, 3, 35, 20, 13, 61, 46, 58, 29, 48, 42, 59, 63, 25, 15, 37, 11, 16, 54, 33, 0, 36, 8, 26, 7, 19, 6, 45, 56, 55, 17, 34, 38, 1, 32, 23, 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)) = 89152.6216002 V(r_1,...,r_N) = 89152.6216002 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 -3.83607589e+01 -1.81155265e+01 -1.73496029e+01 | -3.83607589e+01 -1.81155265e+01 -1.73496029e+01 1 -1.23967579e+02 -1.94499063e+02 1.14694011e+02 | -1.23967579e+02 -1.94499063e+02 1.14694011e+02 2 -3.87791075e+02 -4.00324012e+02 -6.53075956e+02 | -3.87791075e+02 -4.00324012e+02 -6.53075956e+02 3 -4.80039842e+02 5.20028413e+02 7.18778503e+02 | -4.80039842e+02 5.20028413e+02 7.18778503e+02 4 -5.91045050e+01 -1.61500085e+02 -1.72364432e+01 | -5.91045050e+01 -1.61500085e+02 -1.72364432e+01 5 -1.56625099e+03 -2.06500436e+03 1.48985892e+03 | -1.56625099e+03 -2.06500436e+03 1.48985892e+03 6 -8.98586800e+02 -6.96273205e+02 -7.01070439e+02 | -8.98586800e+02 -6.96273205e+02 -7.01070439e+02 7 -1.53142947e+03 -2.57954616e+03 6.02194804e+03 | -1.53142947e+03 -2.57954616e+03 6.02194804e+03 8 -2.01307822e+01 -3.51659754e+00 8.12275520e-01 | -2.01307822e+01 -3.51659754e+00 8.12275520e-01 9 -2.43604357e+02 5.66525473e+01 -4.34541758e+02 | -2.43604357e+02 5.66525473e+01 -4.34541758e+02 10 -2.85322275e+04 -4.94124223e+04 -1.50702729e+04 | -2.85322275e+04 -4.94124223e+04 -1.50702729e+04 11 2.86405995e+04 4.96075018e+04 1.49799631e+04 | 2.86405995e+04 4.96075018e+04 1.49799631e+04 12 -2.62123277e+03 -2.22977167e+03 -1.47676746e+03 | -2.62123277e+03 -2.22977167e+03 -1.47676746e+03 13 8.81411575e+03 -7.37863582e+03 -3.73089984e+03 | 8.81411575e+03 -7.37863582e+03 -3.73089984e+03 14 1.57775991e+03 1.28059388e+03 -1.66224440e+03 | 1.57775991e+03 1.28059388e+03 -1.66224440e+03 15 5.03079833e+02 4.61352969e+02 6.41115205e+02 | 5.03079833e+02 4.61352969e+02 6.41115205e+02 16 -3.08365509e+01 -6.52722069e+01 -2.30179633e+01 | -3.08365509e+01 -6.52722069e+01 -2.30179633e+01 17 -9.11182396e+03 -1.30412143e+04 -1.41727473e+03 | -9.11182396e+03 -1.30412143e+04 -1.41727473e+03 18 -7.18423178e+02 5.48826495e+03 -3.93136158e+03 | -7.18423178e+02 5.48826495e+03 -3.93136158e+03 19 1.00102867e+04 7.64969255e+03 5.16492147e+03 | 1.00102867e+04 7.64969255e+03 5.16492147e+03 20 2.35302240e+03 3.30152836e+03 -5.32385413e+03 | 2.35302240e+03 3.30152836e+03 -5.32385413e+03 21 -4.08292111e+02 -1.37989669e+01 -1.22469357e+02 | -4.08292111e+02 -1.37989669e+01 -1.22469357e+02 22 -2.30927635e+02 3.57899676e+01 1.88237904e+02 | -2.30927635e+02 3.57899676e+01 1.88237904e+02 23 3.66241814e+00 -7.17165991e+00 -3.37245931e-01 | 3.66241814e+00 -7.17165991e+00 -3.37245931e-01 24 6.11222478e+02 2.17738367e+01 -8.73577872e+02 | 6.11222478e+02 2.17738367e+01 -8.73577872e+02 25 5.98389181e+03 -5.05177421e+04 -7.46688932e+04 | 5.98389181e+03 -5.05177421e+04 -7.46688932e+04 26 -8.05525968e+03 -2.89798369e+04 -4.64084710e+03 | -8.05525968e+03 -2.89798369e+04 -4.64084710e+03 27 8.05886903e+03 2.89777217e+04 4.64590126e+03 | 8.05886903e+03 2.89777217e+04 4.64590126e+03 28 -5.33154262e+02 -1.99575147e+02 -5.01255601e+02 | -5.33154262e+02 -1.99575147e+02 -5.01255601e+02 29 7.07035942e+02 4.25406549e+01 3.01899036e+02 | 7.07035942e+02 4.25406549e+01 3.01899036e+02 30 -5.53263358e+03 5.11804338e+04 7.45425457e+04 | -5.53263358e+03 5.11804338e+04 7.45425457e+04 31 -1.54662246e+02 9.35135172e+01 -1.22097746e+02 | -1.54662246e+02 9.35135172e+01 -1.22097746e+02 32 -2.54131675e+04 -2.10896795e+04 -1.77295478e+04 | -2.54131675e+04 -2.10896795e+04 -1.77295478e+04 33 2.54267286e+04 2.10905904e+04 1.77216367e+04 | 2.54267286e+04 2.10905904e+04 1.77216367e+04 34 -4.44397500e+03 -7.47873991e+03 -6.01646417e+03 | -4.44397500e+03 -7.47873991e+03 -6.01646417e+03 35 4.71899615e+03 7.37476554e+03 5.53867424e+03 | 4.71899615e+03 7.37476554e+03 5.53867424e+03 36 -7.37310003e+04 -9.84279240e+04 -9.73501000e+04 | -7.37310003e+04 -9.84279240e+04 -9.73501000e+04 37 7.37329595e+04 9.84396672e+04 9.73373583e+04 | 7.37329595e+04 9.84396672e+04 9.73373583e+04 38 -3.19663156e+02 -3.76451245e+02 -7.32215977e+02 | -3.19663156e+02 -3.76451245e+02 -7.32215977e+02 39 3.12795626e+02 3.79868086e+02 7.42752640e+02 | 3.12795626e+02 3.79868086e+02 7.42752640e+02 40 -8.00029158e+03 -2.59242421e+03 -2.07119801e+03 | -8.00029158e+03 -2.59242421e+03 -2.07119801e+03 41 8.05791849e+03 2.29844799e+03 1.98325516e+03 | 8.05791849e+03 2.29844799e+03 1.98325516e+03 42 -5.94721034e+03 9.42008661e+03 5.64562797e+03 | -5.94721034e+03 9.42008661e+03 5.64562797e+03 43 2.38385397e+04 -2.54108119e+04 -3.67675238e+04 | 2.38385397e+04 -2.54108119e+04 -3.67675238e+04 44 -2.93146830e+04 -4.17157699e+04 -1.69877377e+05 | -2.93146830e+04 -4.17157699e+04 -1.69877377e+05 45 2.93226162e+04 4.17184996e+04 1.69882217e+05 | 2.93226162e+04 4.17184996e+04 1.69882217e+05 46 -2.11531633e+02 -5.22981885e+01 -4.30224623e+01 | -2.11531633e+02 -5.22981885e+01 -4.30224623e+01 47 2.09980318e+02 1.43444791e+02 3.26227385e+02 | 2.09980318e+02 1.43444791e+02 3.26227385e+02 48 -6.91238078e+01 -5.69522050e+01 -2.26508847e+01 | -6.91238078e+01 -5.69522050e+01 -2.26508847e+01 49 -4.72220070e+01 5.06908056e+01 5.54178427e+01 | -4.72220070e+01 5.06908056e+01 5.54178427e+01 50 5.21903818e+01 4.75817018e+01 -9.18192254e+01 | 5.21903818e+01 4.75817018e+01 -9.18192254e+01 51 3.94602092e+00 4.23729639e+01 5.63974356e+00 | 3.94602092e+00 4.23729639e+01 5.63974356e+00 52 -3.94090950e+02 1.29690616e+02 4.66954423e+02 | -3.94090950e+02 1.29690616e+02 4.66954423e+02 53 -3.03494910e+02 -5.36347498e+01 1.93899905e+02 | -3.03494910e+02 -5.36347498e+01 1.93899905e+02 54 -2.90815156e+02 -1.62179012e+02 -2.30085825e+02 | -2.90815156e+02 -1.62179012e+02 -2.30085825e+02 55 2.71988390e+02 1.87511868e+02 2.40009272e+02 | 2.71988390e+02 1.87511868e+02 2.40009272e+02 56 1.12335023e+02 -1.74786010e+02 4.49355395e+02 | 1.12335023e+02 -1.74786010e+02 4.49355395e+02 57 -3.53111737e+04 -2.36720380e+04 2.97317094e+04 | -3.53111737e+04 -2.36720380e+04 2.97317094e+04 58 4.04289231e+04 1.98501742e+04 -3.82301639e+04 | 4.04289231e+04 1.98501742e+04 -3.82301639e+04 59 3.56883354e+02 6.78888585e+02 3.98100379e+02 | 3.56883354e+02 6.78888585e+02 3.98100379e+02 60 -2.40455995e+04 2.51702444e+04 3.64437988e+04 | -2.40455995e+04 2.51702444e+04 3.64437988e+04 61 1.91218607e+02 2.42164279e+02 3.14259408e+02 | 1.91218607e+02 2.42164279e+02 3.14259408e+02 62 -5.80623582e+03 1.46850123e+03 6.78586284e+03 | -5.80623582e+03 1.46850123e+03 6.78586284e+03 63 6.26452928e+02 1.77732915e+03 1.47718214e+03 | 6.26452928e+02 1.77732915e+03 1.47718214e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [59, 34, 46, 49, 40, 37, 63, 20, 42, 52, 23, 29, 56, 16, 15, 14, 13, 51, 24, 25, 7, 44, 61, 10, 18, 19, 31, 30, 48, 11, 27, 26, 50, 60, 1, 53, 58, 5, 62, 41, 4, 39, 8, 47, 21, 55, 2, 43, 28, 3, 32, 17, 9, 35, 57, 45, 12, 54, 36, 0, 33, 22, 38, 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)) = 3442905.14308 V(r_1,...,r_N) = 3442905.14308 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 -1.00469536e+02 -4.62488361e+01 -3.85377484e+01 | -1.00469536e+02 -4.62488361e+01 -3.85377484e+01 1 -1.97815056e+04 -6.65201194e+04 -2.57654157e+04 | -1.97815056e+04 -6.65201194e+04 -2.57654157e+04 2 5.38360109e+03 6.75059647e+04 -4.59696487e+04 | 5.38360109e+03 6.75059647e+04 -4.59696487e+04 3 -4.94211799e+02 8.29416633e+02 -2.79581560e+02 | -4.94211799e+02 8.29416633e+02 -2.79581560e+02 4 6.89407403e+03 -3.57577993e+03 6.38687005e+04 | 6.89407403e+03 -3.57577993e+03 6.38687005e+04 5 -2.48344322e+04 -2.10890744e+03 1.71139065e+04 | -2.48344322e+04 -2.10890744e+03 1.71139065e+04 6 -2.22248541e+02 -4.11338328e+01 -1.14941324e+02 | -2.22248541e+02 -4.11338328e+01 -1.14941324e+02 7 -8.29100262e+03 5.84669394e+03 -4.94642193e+03 | -8.29100262e+03 5.84669394e+03 -4.94642193e+03 8 -1.41069852e+03 -1.05047449e+04 -2.17216168e+04 | -1.41069852e+03 -1.05047449e+04 -2.17216168e+04 9 2.58783378e+04 -1.54986395e+03 -4.77597956e+04 | 2.58783378e+04 -1.54986395e+03 -4.77597956e+04 10 -1.41524660e+04 -4.23919735e+04 -2.77377675e+04 | -1.41524660e+04 -4.23919735e+04 -2.77377675e+04 11 1.46798743e+04 4.08712391e+04 2.61972344e+04 | 1.46798743e+04 4.08712391e+04 2.61972344e+04 12 1.05157928e+03 -2.47055622e+03 -2.27599740e+01 | 1.05157928e+03 -2.47055622e+03 -2.27599740e+01 13 1.25776784e+03 5.95313153e+02 9.64793205e+02 | 1.25776784e+03 5.95313153e+02 9.64793205e+02 14 -4.29431478e+03 2.40097654e+04 5.28075919e+04 | -4.29431478e+03 2.40097654e+04 5.28075919e+04 15 7.80482100e+04 -8.67659703e+04 -7.29271542e+04 | 7.80482100e+04 -8.67659703e+04 -7.29271542e+04 16 -2.66034764e+01 -1.86815289e+01 -1.48735942e+01 | -2.66034764e+01 -1.86815289e+01 -1.48735942e+01 17 -7.05110930e+04 6.54079058e+04 -1.29673531e+05 | -7.05110930e+04 6.54079058e+04 -1.29673531e+05 18 -5.73355581e+03 5.64399332e+02 -8.41018692e+03 | -5.73355581e+03 5.64399332e+02 -8.41018692e+03 19 3.29933014e+03 8.55595636e+03 2.17740392e+03 | 3.29933014e+03 8.55595636e+03 2.17740392e+03 20 6.69887116e+04 -7.16926413e+04 1.26755266e+05 | 6.69887116e+04 -7.16926413e+04 1.26755266e+05 21 2.02255098e+03 1.65292173e+03 3.94672369e+03 | 2.02255098e+03 1.65292173e+03 3.94672369e+03 22 -1.50944861e+04 -1.53652867e+04 -1.91912175e+04 | -1.50944861e+04 -1.53652867e+04 -1.91912175e+04 23 1.49505097e+04 1.54704085e+04 1.92665683e+04 | 1.49505097e+04 1.54704085e+04 1.92665683e+04 24 -8.39368752e+03 -9.45720748e+03 -2.42721684e+03 | -8.39368752e+03 -9.45720748e+03 -2.42721684e+03 25 7.82665715e+03 8.28111421e+03 2.10134960e+03 | 7.82665715e+03 8.28111421e+03 2.10134960e+03 26 3.89202941e+02 -2.50065236e+02 -1.48122024e+03 | 3.89202941e+02 -2.50065236e+02 -1.48122024e+03 27 7.02378902e+02 7.91053978e+02 8.07764784e+02 | 7.02378902e+02 7.91053978e+02 8.07764784e+02 28 -5.09982454e+03 -1.00074184e+03 -9.94881789e+03 | -5.09982454e+03 -1.00074184e+03 -9.94881789e+03 29 4.91004981e+03 2.54507560e+03 1.11109545e+04 | 4.91004981e+03 2.54507560e+03 1.11109545e+04 30 3.87488961e+03 -3.59498739e+03 4.20439451e+03 | 3.87488961e+03 -3.59498739e+03 4.20439451e+03 31 -3.04446710e+02 1.08392803e+03 2.94383521e+02 | -3.04446710e+02 1.08392803e+03 2.94383521e+02 32 -2.48818098e+02 -1.53276050e+02 -2.54123289e+02 | -2.48818098e+02 -1.53276050e+02 -2.54123289e+02 33 -7.83148906e+03 6.00291034e+03 -4.45715551e+03 | -7.83148906e+03 6.00291034e+03 -4.45715551e+03 34 5.67638687e+03 -2.72174701e+03 7.29692922e+03 | 5.67638687e+03 -2.72174701e+03 7.29692922e+03 35 4.09891182e+06 -5.22358500e+06 -4.10185703e+06 | 4.09891182e+06 -5.22358500e+06 -4.10185703e+06 36 -7.40402047e+03 -2.14086728e+04 -1.21001649e+04 | -7.40402047e+03 -2.14086728e+04 -1.21001649e+04 37 1.46925550e+04 1.45511746e+04 1.74685992e+04 | 1.46925550e+04 1.45511746e+04 1.74685992e+04 38 -3.51413084e+04 -3.76036261e+03 -1.57158980e+04 | -3.51413084e+04 -3.76036261e+03 -1.57158980e+04 39 3.41446205e+04 3.73359095e+03 1.68289743e+04 | 3.41446205e+04 3.73359095e+03 1.68289743e+04 40 1.25089213e+04 -1.10034402e+04 5.12420032e+03 | 1.25089213e+04 -1.10034402e+04 5.12420032e+03 41 1.67268852e+07 -1.42876135e+07 -1.38186988e+07 | 1.67268852e+07 -1.42876135e+07 -1.38186988e+07 42 -2.58211217e+03 -1.26896856e+04 -4.46006668e+03 | -2.58211217e+03 -1.26896856e+04 -4.46006668e+03 43 2.18003601e+04 3.94791958e+03 -4.86368098e+03 | 2.18003601e+04 3.94791958e+03 -4.86368098e+03 44 -5.48827910e+04 -3.95861069e+04 -4.19568023e+04 | -5.48827910e+04 -3.95861069e+04 -4.19568023e+04 45 5.50128906e+04 3.94696982e+04 4.20465539e+04 | 5.50128906e+04 3.94696982e+04 4.20465539e+04 46 -1.67265661e+07 1.42876654e+07 1.38180207e+07 | -1.67265661e+07 1.42876654e+07 1.38180207e+07 47 -1.42765489e+02 -1.65537701e+01 3.21838210e+02 | -1.42765489e+02 -1.65537701e+01 3.21838210e+02 48 -4.33110209e+02 -2.88299475e+02 -1.58780768e+02 | -4.33110209e+02 -2.88299475e+02 -1.58780768e+02 49 -9.22787955e+05 -1.62990770e+06 5.07938032e+05 | -9.22787955e+05 -1.62990770e+06 5.07938032e+05 50 9.04975352e+05 1.61495720e+06 -5.14351076e+05 | 9.04975352e+05 1.61495720e+06 -5.14351076e+05 51 1.90270462e+04 1.67456183e+04 2.32562209e+03 | 1.90270462e+04 1.67456183e+04 2.32562209e+03 52 -4.13461378e+06 4.89717849e+06 3.82389137e+06 | -4.13461378e+06 4.89717849e+06 3.82389137e+06 53 3.64354277e+04 3.26912615e+05 2.77817428e+05 | 3.64354277e+04 3.26912615e+05 2.77817428e+05 54 -2.79580430e+03 6.04247068e+01 1.99882891e+03 | -2.79580430e+03 6.04247068e+01 1.99882891e+03 55 1.12119786e+01 1.84204536e+01 1.59089305e+01 | 1.12119786e+01 1.84204536e+01 1.59089305e+01 56 -7.91503132e+04 8.66080127e+04 7.13641676e+04 | -7.91503132e+04 8.66080127e+04 7.13641676e+04 57 4.59192061e+03 1.94596597e+05 -7.32474288e+04 | 4.59192061e+03 1.94596597e+05 -7.32474288e+04 58 8.86299777e+02 -1.35496111e+03 -1.94959961e+03 | 8.86299777e+02 -1.35496111e+03 -1.94959961e+03 59 -1.09497567e+02 1.24966478e+03 2.38640837e+03 | -1.09497567e+02 1.24966478e+03 2.38640837e+03 60 -2.16905839e+04 -1.85332863e+05 8.35510335e+04 | -2.16905839e+04 -1.85332863e+05 8.35510335e+04 61 -4.51400094e+00 -6.69329882e-01 -4.84886821e+00 | -4.51400094e+00 -6.69329882e-01 -4.84886821e+00 62 -4.54626657e+04 -2.63581525e+03 -2.21606257e+04 | -4.54626657e+04 -2.63581525e+03 -2.21606257e+04 63 4.68749840e+04 1.70461570e+03 2.46531318e+04 | 4.68749840e+04 1.70461570e+03 2.46531318e+04 ------------------------------------------------------------------------------------------------------------------------- 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, 54, 28, 10, 15, 60, 34, 18, 24, 40, 3, 48, 62, 19, 31, 4, 39, 42, 7, 13, 26, 50, 23, 22, 8, 59, 20, 38, 2, 46, 0, 14, 47, 41, 6, 37, 58, 35, 27, 16, 9, 33, 17, 57, 52, 51, 29, 32, 11, 55, 21, 45, 44, 63, 1, 49, 61, 43, 36, 25, 5, 56, 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)) = 18765.2626791 V(r_1,...,r_N) = 18765.2626791 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 -4.30788183e+03 -3.29401815e+03 -3.79921492e+03 | -4.30788183e+03 -3.29401815e+03 -3.79921492e+03 1 4.27721154e+03 3.32372551e+03 3.76074538e+03 | 4.27721154e+03 3.32372551e+03 3.76074538e+03 2 -6.84747168e+03 -1.07312758e+03 -8.45195576e+03 | -6.84747168e+03 -1.07312758e+03 -8.45195576e+03 3 6.79864878e+03 1.01882305e+03 8.44040425e+03 | 6.79864878e+03 1.01882305e+03 8.44040425e+03 4 -8.39268674e+03 -2.94232017e+03 -8.69914421e+03 | -8.39268674e+03 -2.94232017e+03 -8.69914421e+03 5 8.13927614e+03 3.05820542e+03 8.55856361e+03 | 8.13927614e+03 3.05820542e+03 8.55856361e+03 6 -1.95247352e+01 -4.23882919e+01 -3.14288928e+02 | -1.95247352e+01 -4.23882919e+01 -3.14288928e+02 7 6.24203521e+02 -2.03736931e+03 3.59344446e+02 | 6.24203521e+02 -2.03736931e+03 3.59344446e+02 8 -5.23203272e+01 -3.63297378e+01 -1.44166160e+01 | -5.23203272e+01 -3.63297378e+01 -1.44166160e+01 9 -1.79139276e+03 -2.45225470e+03 2.74898565e+03 | -1.79139276e+03 -2.45225470e+03 2.74898565e+03 10 -9.97032962e+03 -1.50237610e+04 -1.30319818e+04 | -9.97032962e+03 -1.50237610e+04 -1.30319818e+04 11 1.18344493e+04 1.74907481e+04 1.02275782e+04 | 1.18344493e+04 1.74907481e+04 1.02275782e+04 12 -4.94919619e+00 4.03186124e+00 2.50055867e+00 | -4.94919619e+00 4.03186124e+00 2.50055867e+00 13 -3.08389863e+00 -1.37854922e+00 -1.89416775e-01 | -3.08389863e+00 -1.37854922e+00 -1.89416775e-01 14 6.53021921e+01 -3.59458122e+01 1.93001966e+01 | 6.53021921e+01 -3.59458122e+01 1.93001966e+01 15 -2.93654999e+02 2.82459594e+02 -2.97734758e+02 | -2.93654999e+02 2.82459594e+02 -2.97734758e+02 16 -9.44837149e+03 -1.69525400e+04 -2.79407603e+03 | -9.44837149e+03 -1.69525400e+04 -2.79407603e+03 17 9.45850287e+03 1.69483443e+04 2.80245590e+03 | 9.45850287e+03 1.69483443e+04 2.80245590e+03 18 -5.55831144e+01 -6.57267233e+01 -5.47759526e+01 | -5.55831144e+01 -6.57267233e+01 -5.47759526e+01 19 4.59026527e+01 6.18730393e+01 5.71117127e+01 | 4.59026527e+01 6.18730393e+01 5.71117127e+01 20 -1.84686270e+01 8.93761793e+01 -3.21678741e+00 | -1.84686270e+01 8.93761793e+01 -3.21678741e+00 21 3.53039057e+02 -1.93712404e+02 -3.45632403e+02 | 3.53039057e+02 -1.93712404e+02 -3.45632403e+02 22 -3.25709370e+03 -3.25393268e+03 1.13427222e+03 | -3.25709370e+03 -3.25393268e+03 1.13427222e+03 23 3.26817956e+03 3.24290986e+03 -1.13225100e+03 | 3.26817956e+03 3.24290986e+03 -1.13225100e+03 24 -6.12584533e+00 -4.48342325e+00 8.66630290e+00 | -6.12584533e+00 -4.48342325e+00 8.66630290e+00 25 -4.28472976e+02 -1.28941158e+03 2.29168237e+02 | -4.28472976e+02 -1.28941158e+03 2.29168237e+02 26 4.27265249e+02 1.28985844e+03 -2.15992046e+02 | 4.27265249e+02 1.28985844e+03 -2.15992046e+02 27 -4.67618308e+00 -2.83165223e+00 6.21063573e-01 | -4.67618308e+00 -2.83165223e+00 6.21063573e-01 28 -9.33781774e+00 4.86449080e+01 4.33290463e+01 | -9.33781774e+00 4.86449080e+01 4.33290463e+01 29 -1.09306351e+01 -3.69529077e+01 -1.07149878e+01 | -1.09306351e+01 -3.69529077e+01 -1.07149878e+01 30 -5.48621003e+03 -3.85162224e+03 -3.55832212e+03 | -5.48621003e+03 -3.85162224e+03 -3.55832212e+03 31 5.50055912e+03 3.83934955e+03 3.55989999e+03 | 5.50055912e+03 3.83934955e+03 3.55989999e+03 32 6.06139023e+00 5.44835978e+00 4.22556775e-01 | 6.06139023e+00 5.44835978e+00 4.22556775e-01 33 -1.40683958e+04 -1.76380582e+04 1.83378763e+04 | -1.40683958e+04 -1.76380582e+04 1.83378763e+04 34 1.69330629e+03 8.22862024e+03 -2.78926133e+04 | 1.69330629e+03 8.22862024e+03 -2.78926133e+04 35 1.23672295e+04 9.41381942e+03 9.54947478e+03 | 1.23672295e+04 9.41381942e+03 9.54947478e+03 36 -2.80068781e+02 -1.65286994e+02 -8.34066230e+01 | -2.80068781e+02 -1.65286994e+02 -8.34066230e+01 37 2.80009250e+02 1.76451511e+02 7.42585834e+01 | 2.80009250e+02 1.76451511e+02 7.42585834e+01 38 7.37494010e+00 2.44940727e+00 -4.76526166e+00 | 7.37494010e+00 2.44940727e+00 -4.76526166e+00 39 -3.14040615e+03 -1.38692599e+03 -5.69651509e+02 | -3.14040615e+03 -1.38692599e+03 -5.69651509e+02 40 2.92172464e+02 -1.17204878e+02 1.86656145e+02 | 2.92172464e+02 -1.17204878e+02 1.86656145e+02 41 -7.45231389e+02 2.35038935e+02 -1.24495156e+02 | -7.45231389e+02 2.35038935e+02 -1.24495156e+02 42 2.56437527e+02 -2.96016457e+02 3.36888669e+02 | 2.56437527e+02 -2.96016457e+02 3.36888669e+02 43 5.97140485e+00 -1.31900516e+01 3.28471913e+00 | 5.97140485e+00 -1.31900516e+01 3.28471913e+00 44 7.43124413e+02 -2.25006855e+02 1.14825309e+02 | 7.43124413e+02 -2.25006855e+02 1.14825309e+02 45 1.12842042e+01 -1.12749401e+01 1.98380830e+00 | 1.12842042e+01 -1.12749401e+01 1.98380830e+00 46 -1.07045909e+02 -4.04397771e+00 -7.38533918e+01 | -1.07045909e+02 -4.04397771e+00 -7.38533918e+01 47 1.01077894e+02 1.85523912e+01 6.84643758e+01 | 1.01077894e+02 1.85523912e+01 6.84643758e+01 48 -5.94710328e+02 2.07044513e+03 -6.62069308e+01 | -5.94710328e+02 2.07044513e+03 -6.62069308e+01 49 -3.77922206e+03 -3.25285340e+03 3.48605753e+03 | -3.77922206e+03 -3.25285340e+03 3.48605753e+03 50 3.51826796e+03 3.37644113e+03 -3.26221141e+03 | 3.51826796e+03 3.37644113e+03 -3.26221141e+03 51 -1.61478140e+00 -6.82516482e+00 -3.01269619e+00 | -1.61478140e+00 -6.82516482e+00 -3.01269619e+00 52 2.86230696e+03 1.03283898e+03 3.24511949e+02 | 2.86230696e+03 1.03283898e+03 3.24511949e+02 53 1.58527885e+02 3.00815798e+02 3.57317885e+02 | 1.58527885e+02 3.00815798e+02 3.57317885e+02 54 -8.20756869e+01 6.82912487e+01 1.35368686e+02 | -8.20756869e+01 6.82912487e+01 1.35368686e+02 55 1.66393447e+00 -1.69085851e+00 -1.38812352e+00 | 1.66393447e+00 -1.69085851e+00 -1.38812352e+00 56 -6.27268377e+03 -4.38283373e+03 -4.90707777e+03 | -6.27268377e+03 -4.38283373e+03 -4.90707777e+03 57 6.29971113e+03 4.36514350e+03 4.87987526e+03 | 6.29971113e+03 4.36514350e+03 4.87987526e+03 58 -5.08252743e+02 -4.49783877e+02 -1.96586025e+03 | -5.08252743e+02 -4.49783877e+02 -1.96586025e+03 59 5.01127685e+02 4.78156570e+02 1.97970248e+03 | 5.01127685e+02 4.78156570e+02 1.97970248e+03 60 -8.51082995e+02 -8.99134128e+02 -3.29054804e+03 | -8.51082995e+02 -8.99134128e+02 -3.29054804e+03 61 8.37570665e+02 9.12992285e+02 3.28951310e+03 | 8.37570665e+02 9.12992285e+02 3.28951310e+03 62 1.03337503e+02 5.95621331e+01 -1.06927106e+02 | 1.03337503e+02 5.95621331e+01 -1.06927106e+02 63 2.53658265e-01 -3.18046745e+00 -3.50349680e+00 | 2.53658265e-01 -3.18046745e+00 -3.50349680e+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 = [2, 12, 0, 11, 7, 56, 53, 4, 16, 55, 34, 3, 1, 48, 41, 35, 8, 28, 26, 49, 54, 37, 61, 57, 47, 30, 18, 59, 17, 62, 25, 36, 50, 60, 10, 15, 31, 21, 46, 51, 44, 14, 43, 42, 40, 58, 38, 24, 13, 19, 32, 39, 63, 6, 20, 9, 5, 23, 45, 27, 33, 22, 29, 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)) = 214235.232945 V(r_1,...,r_N) = 214235.232945 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 -5.08264253e+01 -5.43323984e+01 -2.35577934e+01 | -5.08264253e+01 -5.43323984e+01 -2.35577934e+01 1 1.63445121e+03 -1.35407831e+03 -8.86390934e+02 | 1.63445121e+03 -1.35407831e+03 -8.86390934e+02 2 1.56500813e+02 1.14412418e+03 -6.18208013e+02 | 1.56500813e+02 1.14412418e+03 -6.18208013e+02 3 -3.52185493e+03 1.82203179e+04 -1.08817883e+04 | -3.52185493e+03 1.82203179e+04 -1.08817883e+04 4 -3.91636389e+02 -1.08307763e+03 -3.88428232e+02 | -3.91636389e+02 -1.08307763e+03 -3.88428232e+02 5 -1.20759319e+05 -4.60319990e+04 1.09668443e+05 | -1.20759319e+05 -4.60319990e+04 1.09668443e+05 6 -1.76158992e+03 3.78923067e+02 1.48147173e+03 | -1.76158992e+03 3.78923067e+02 1.48147173e+03 7 1.50630463e+04 -2.04439074e+04 -1.52696264e+04 | 1.50630463e+04 -2.04439074e+04 -1.52696264e+04 8 -7.03263694e+00 1.29958434e+01 9.38720540e+00 | -7.03263694e+00 1.29958434e+01 9.38720540e+00 9 -4.44079267e+02 9.42486335e+01 -7.63077648e+02 | -4.44079267e+02 9.42486335e+01 -7.63077648e+02 10 -1.80781923e+03 -1.62526018e+03 -3.35051366e+03 | -1.80781923e+03 -1.62526018e+03 -3.35051366e+03 11 1.81964913e+03 1.58697796e+03 3.30338141e+03 | 1.81964913e+03 1.58697796e+03 3.30338141e+03 12 -4.49076964e+03 -8.57026569e+03 -4.67849730e+03 | -4.49076964e+03 -8.57026569e+03 -4.67849730e+03 13 5.26897485e+03 8.19513258e+03 5.17800144e+03 | 5.26897485e+03 8.19513258e+03 5.17800144e+03 14 1.24456017e+05 2.89125632e+04 -9.81532623e+04 | 1.24456017e+05 2.89125632e+04 -9.81532623e+04 15 -1.10881062e+04 -6.00306870e+03 -1.12150924e+03 | -1.10881062e+04 -6.00306870e+03 -1.12150924e+03 16 -2.86593296e+04 -9.72591818e+03 -1.09633298e+04 | -2.86593296e+04 -9.72591818e+03 -1.09633298e+04 17 2.85762017e+04 9.73887688e+03 1.09073083e+04 | 2.85762017e+04 9.73887688e+03 1.09073083e+04 18 -5.36795924e+02 -4.78055768e+02 -1.10383891e+03 | -5.36795924e+02 -4.78055768e+02 -1.10383891e+03 19 5.35155727e+02 5.35451075e+02 1.08071283e+03 | 5.35155727e+02 5.35451075e+02 1.08071283e+03 20 3.12049764e+02 7.27863336e+01 -1.56842653e+02 | 3.12049764e+02 7.27863336e+01 -1.56842653e+02 21 -4.65012656e+02 5.16866911e+03 -6.00293616e+02 | -4.65012656e+02 5.16866911e+03 -6.00293616e+02 22 -6.99503986e+02 -5.72249563e+02 -3.46669736e+02 | -6.99503986e+02 -5.72249563e+02 -3.46669736e+02 23 7.19220402e+02 5.45347517e+02 3.49147904e+02 | 7.19220402e+02 5.45347517e+02 3.49147904e+02 24 -4.07272874e+02 -3.22761466e+02 -4.34781625e+02 | -4.07272874e+02 -3.22761466e+02 -4.34781625e+02 25 -1.41534495e+05 -1.52208536e+05 1.43053360e+05 | -1.41534495e+05 -1.52208536e+05 1.43053360e+05 26 1.45367697e+05 1.48422891e+05 -1.47987315e+05 | 1.45367697e+05 1.48422891e+05 -1.47987315e+05 27 5.52895168e+02 4.58659356e+02 2.70836771e+02 | 5.52895168e+02 4.58659356e+02 2.70836771e+02 28 1.08981454e+04 4.55988409e+03 5.56271817e+01 | 1.08981454e+04 4.55988409e+03 5.56271817e+01 29 1.97431722e+03 -2.02902924e+03 -3.49314728e+03 | 1.97431722e+03 -2.02902924e+03 -3.49314728e+03 30 -4.38079281e+03 2.98534159e+03 3.68346970e+03 | -4.38079281e+03 2.98534159e+03 3.68346970e+03 31 5.97232117e+02 7.95248686e+02 1.21382552e+03 | 5.97232117e+02 7.95248686e+02 1.21382552e+03 32 -5.43756924e+03 -3.86590655e+03 -3.45422749e+03 | -5.43756924e+03 -3.86590655e+03 -3.45422749e+03 33 5.38970852e+03 2.12615973e+03 3.45908699e+03 | 5.38970852e+03 2.12615973e+03 3.45908699e+03 34 9.77377992e+02 4.87021055e+02 -8.00833322e+02 | 9.77377992e+02 4.87021055e+02 -8.00833322e+02 35 2.89022300e+02 -4.92617620e+02 8.33738488e+02 | 2.89022300e+02 -4.92617620e+02 8.33738488e+02 36 7.27688174e+02 -7.80325252e+02 6.60144858e+01 | 7.27688174e+02 -7.80325252e+02 6.60144858e+01 37 -2.60041405e+04 -3.42512813e+04 2.82267600e+04 | -2.60041405e+04 -3.42512813e+04 2.82267600e+04 38 -1.76952141e+03 1.91889439e+03 5.11831660e+02 | -1.76952141e+03 1.91889439e+03 5.11831660e+02 39 -1.59384109e+02 -2.42580839e+02 4.32415731e+02 | -1.59384109e+02 -2.42580839e+02 4.32415731e+02 40 -6.04791576e+04 -4.95399649e+04 -6.98959770e+04 | -6.04791576e+04 -4.95399649e+04 -6.98959770e+04 41 6.04055819e+04 4.94042173e+04 6.98836302e+04 | 6.04055819e+04 4.94042173e+04 6.98836302e+04 42 -7.34592259e+04 -6.61089033e+04 -6.34965036e+04 | -7.34592259e+04 -6.61089033e+04 -6.34965036e+04 43 7.34831404e+04 6.63024429e+04 6.35550457e+04 | 7.34831404e+04 6.63024429e+04 6.35550457e+04 44 -1.16565163e+04 -2.11763516e+04 -1.41295847e+04 | -1.16565163e+04 -2.11763516e+04 -1.41295847e+04 45 1.16497047e+04 2.11907139e+04 1.41164284e+04 | 1.16497047e+04 2.11907139e+04 1.41164284e+04 46 9.14275735e+03 2.08343647e+04 -2.83778369e+04 | 9.14275735e+03 2.08343647e+04 -2.83778369e+04 47 1.67396416e+04 1.31458037e+04 7.92650612e+02 | 1.67396416e+04 1.31458037e+04 7.92650612e+02 48 -1.23230377e+05 -1.77826591e+05 -1.73951537e+05 | -1.23230377e+05 -1.77826591e+05 -1.73951537e+05 49 1.08217746e+05 1.92276214e+05 1.80948440e+05 | 1.08217746e+05 1.92276214e+05 1.80948440e+05 50 9.28355599e+01 9.94020095e+01 -1.89659815e+02 | 9.28355599e+01 9.94020095e+01 -1.89659815e+02 51 1.45396695e+02 2.25358343e+02 7.83389454e+01 | 1.45396695e+02 2.25358343e+02 7.83389454e+01 52 -1.10605955e+03 -1.05392554e+03 -1.10889690e+03 | -1.10605955e+03 -1.05392554e+03 -1.10889690e+03 53 9.38205034e+02 1.16395308e+03 1.08777552e+03 | 9.38205034e+02 1.16395308e+03 1.08777552e+03 54 -8.80724257e+02 5.74507885e+03 8.40723641e+03 | -8.80724257e+02 5.74507885e+03 8.40723641e+03 55 4.39755576e+01 3.38852091e+01 2.62645703e+01 | 4.39755576e+01 3.38852091e+01 2.62645703e+01 56 1.37275363e+02 -4.71253144e+03 -1.53067954e+02 | 1.37275363e+02 -4.71253144e+03 -1.53067954e+02 57 -7.12417150e+04 1.62505245e+05 -1.69267781e+05 | -7.12417150e+04 1.62505245e+05 -1.69267781e+05 58 -2.61485608e+05 -1.74314390e+05 6.71831480e+04 | -2.61485608e+05 -1.74314390e+05 6.71831480e+04 59 2.60358116e+05 1.77942448e+05 -6.28668859e+04 | 2.60358116e+05 1.77942448e+05 -6.28668859e+04 60 7.13916125e+04 -1.62708543e+05 1.68682150e+05 | 7.13916125e+04 -1.62708543e+05 1.68682150e+05 61 -1.49806674e+01 9.48499825e-01 -1.53765964e+01 | -1.49806674e+01 9.48499825e-01 -1.53765964e+01 62 -9.06730378e+03 -1.03515876e+04 -8.67990433e+03 | -9.06730378e+03 -1.03515876e+04 -8.67990433e+03 63 8.93718131e+03 1.06974500e+04 9.06322163e+03 | 8.93718131e+03 1.06974500e+04 9.06322163e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [12, 8, 27, 26, 58, 6, 5, 18, 1, 21, 44, 54, 0, 39, 43, 53, 49, 59, 7, 50, 23, 9, 56, 20, 37, 51, 3, 2, 61, 38, 60, 47, 63, 55, 52, 36, 35, 24, 29, 13, 46, 57, 45, 14, 10, 42, 40, 31, 62, 16, 19, 25, 34, 15, 11, 33, 22, 41, 4, 17, 30, 28, 48, 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)) = 7303.98605356 V(r_1,...,r_N) = 7303.98605356 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 3.04731995e+00 2.44626073e+00 3.04632262e+00 | 3.04731995e+00 2.44626073e+00 3.04632262e+00 1 -2.43414903e+03 2.59956569e+03 -2.88898902e+03 | -2.43414903e+03 2.59956569e+03 -2.88898902e+03 2 -6.52990077e+02 -1.39873431e+03 -1.50040334e+03 | -6.52990077e+02 -1.39873431e+03 -1.50040334e+03 3 -8.07286095e+02 1.49604600e+03 5.34312213e+02 | -8.07286095e+02 1.49604600e+03 5.34312213e+02 4 2.42785428e+03 -2.59438650e+03 2.90244318e+03 | 2.42785428e+03 -2.59438650e+03 2.90244318e+03 5 2.15325790e+02 -2.36416226e+02 -1.47099077e+02 | 2.15325790e+02 -2.36416226e+02 -1.47099077e+02 6 7.64648901e+00 1.40383757e+00 3.54038559e+00 | 7.64648901e+00 1.40383757e+00 3.54038559e+00 7 -6.45077378e+01 6.04296186e+01 -3.51467121e+01 | -6.45077378e+01 6.04296186e+01 -3.51467121e+01 8 -8.91651072e+01 -8.85689418e+01 -7.60590602e+01 | -8.91651072e+01 -8.85689418e+01 -7.60590602e+01 9 -2.28435151e+03 -1.71157086e+03 1.91754480e+03 | -2.28435151e+03 -1.71157086e+03 1.91754480e+03 10 2.26869360e+03 1.96491119e+03 -1.97874932e+03 | 2.26869360e+03 1.96491119e+03 -1.97874932e+03 11 -2.21178118e+00 1.87112235e+00 2.84552878e+00 | -2.21178118e+00 1.87112235e+00 2.84552878e+00 12 9.84497938e+01 -1.56308631e+02 1.48137307e+02 | 9.84497938e+01 -1.56308631e+02 1.48137307e+02 13 5.00932123e+00 -3.50549651e+01 -1.45637487e+01 | 5.00932123e+00 -3.50549651e+01 -1.45637487e+01 14 1.47476521e+03 -1.04814468e+02 9.62728470e+02 | 1.47476521e+03 -1.04814468e+02 9.62728470e+02 15 5.43109390e+02 -4.73210128e+02 6.43474022e+01 | 5.43109390e+02 -4.73210128e+02 6.43474022e+01 16 3.77350225e+00 3.21485263e+00 4.87850218e+00 | 3.77350225e+00 3.21485263e+00 4.87850218e+00 17 -5.88156579e+03 -5.21101257e+03 6.37561851e+03 | -5.88156579e+03 -5.21101257e+03 6.37561851e+03 18 6.18976634e+03 5.06120361e+03 -6.51812963e+03 | 6.18976634e+03 5.06120361e+03 -6.51812963e+03 19 -1.42792981e+02 7.69027131e+01 -6.95892691e+01 | -1.42792981e+02 7.69027131e+01 -6.95892691e+01 20 1.69247397e+00 1.66172245e+01 3.28081165e+00 | 1.69247397e+00 1.66172245e+01 3.28081165e+00 21 7.42478619e+03 -5.48652943e+03 -4.59465383e+03 | 7.42478619e+03 -5.48652943e+03 -4.59465383e+03 22 -3.00556673e+02 1.44706005e+02 1.50156874e+02 | -3.00556673e+02 1.44706005e+02 1.50156874e+02 23 4.73270765e+00 -6.30880402e+00 -2.09014474e+00 | 4.73270765e+00 -6.30880402e+00 -2.09014474e+00 24 -4.89302583e-01 -1.09953206e+00 6.94776133e+00 | -4.89302583e-01 -1.09953206e+00 6.94776133e+00 25 -2.75325473e+01 1.61304122e+02 -1.67657777e+02 | -2.75325473e+01 1.61304122e+02 -1.67657777e+02 26 -9.91729454e+01 -1.25169515e+02 -1.96434003e+02 | -9.91729454e+01 -1.25169515e+02 -1.96434003e+02 27 9.38077659e+01 1.18459589e+02 2.02744354e+02 | 9.38077659e+01 1.18459589e+02 2.02744354e+02 28 2.04658536e+01 -1.25259338e+02 4.12913722e+01 | 2.04658536e+01 -1.25259338e+02 4.12913722e+01 29 3.32269271e+02 -1.68702201e+02 -2.35816816e+02 | 3.32269271e+02 -1.68702201e+02 -2.35816816e+02 30 -1.96353643e+04 -1.17806358e+04 -2.34899625e+04 | -1.96353643e+04 -1.17806358e+04 -2.34899625e+04 31 1.97731503e+04 1.16853308e+04 2.35661941e+04 | 1.97731503e+04 1.16853308e+04 2.35661941e+04 32 -1.66234286e+02 -8.76168077e+01 -3.30459687e+01 | -1.66234286e+02 -8.76168077e+01 -3.30459687e+01 33 1.62027662e+02 9.05375365e+01 2.24156364e+01 | 1.62027662e+02 9.05375365e+01 2.24156364e+01 34 -1.28502397e+02 1.58088087e+02 1.58040033e+02 | -1.28502397e+02 1.58088087e+02 1.58040033e+02 35 -6.30194194e+02 -1.99672838e+02 5.13359889e+02 | -6.30194194e+02 -1.99672838e+02 5.13359889e+02 36 -1.92973720e+00 3.13170958e-01 1.38943430e+01 | -1.92973720e+00 3.13170958e-01 1.38943430e+01 37 -5.36278215e-01 -1.53843212e+01 1.20844032e+01 | -5.36278215e-01 -1.53843212e+01 1.20844032e+01 38 7.35829871e+00 -2.97652194e+00 -3.92753050e+00 | 7.35829871e+00 -2.97652194e+00 -3.92753050e+00 39 -3.78272283e+02 -2.91837487e+02 3.55873689e+02 | -3.78272283e+02 -2.91837487e+02 3.55873689e+02 40 2.42045229e+00 -2.85691755e+00 -1.75992334e+00 | 2.42045229e+00 -2.85691755e+00 -1.75992334e+00 41 -1.32867433e+01 3.07466004e+01 -1.54996689e+01 | -1.32867433e+01 3.07466004e+01 -1.54996689e+01 42 8.31970334e+01 -5.27365220e+01 4.32329352e+01 | 8.31970334e+01 -5.27365220e+01 4.32329352e+01 43 1.07364972e+02 -1.74164011e+02 -2.90829004e+02 | 1.07364972e+02 -1.74164011e+02 -2.90829004e+02 44 1.45157921e+01 -2.02368914e+01 1.41927184e+01 | 1.45157921e+01 -2.02368914e+01 1.41927184e+01 45 -2.51307350e+00 1.50305544e+00 -1.98060435e+00 | -2.51307350e+00 1.50305544e+00 -1.98060435e+00 46 -1.78921688e+02 -7.90330743e+01 -8.59531055e+01 | -1.78921688e+02 -7.90330743e+01 -8.59531055e+01 47 1.81679802e+02 9.55760940e+01 6.44250059e+01 | 1.81679802e+02 9.55760940e+01 6.44250059e+01 48 -2.32938028e+01 6.63093428e+00 5.51007392e+00 | -2.32938028e+01 6.63093428e+00 5.51007392e+00 49 4.28000012e+00 -1.74619423e+00 4.92578407e-01 | 4.28000012e+00 -1.74619423e+00 4.92578407e-01 50 -7.44427916e+03 5.43414306e+03 4.53604412e+03 | -7.44427916e+03 5.43414306e+03 4.53604412e+03 51 2.27852226e+01 5.17134185e+01 5.37418557e+01 | 2.27852226e+01 5.17134185e+01 5.37418557e+01 52 1.44404879e+02 2.17719520e+02 -5.72575445e+02 | 1.44404879e+02 2.17719520e+02 -5.72575445e+02 53 2.35324912e+02 7.57511951e+01 2.04097071e+02 | 2.35324912e+02 7.57511951e+01 2.04097071e+02 54 4.15298291e+00 -2.38648311e+00 1.29602638e+00 | 4.15298291e+00 -2.38648311e+00 1.29602638e+00 55 -6.35629685e-01 -2.09439396e+00 -4.00660971e+00 | -6.35629685e-01 -2.09439396e+00 -4.00660971e+00 56 -6.47749998e+01 6.93753637e+02 -5.03906153e+02 | -6.47749998e+01 6.93753637e+02 -5.03906153e+02 57 1.41244285e+00 -1.19331660e+00 -5.04458818e+00 | 1.41244285e+00 -1.19331660e+00 -5.04458818e+00 58 -2.80931628e+02 2.20050979e+02 2.67146800e+02 | -2.80931628e+02 2.20050979e+02 2.67146800e+02 59 -2.75606794e+00 -4.49639700e+00 -2.05995116e+00 | -2.75606794e+00 -4.49639700e+00 -2.05995116e+00 60 -2.90815633e+02 -2.90120682e+02 -1.07370620e+02 | -2.90815633e+02 -2.90120682e+02 -1.07370620e+02 61 1.73150745e+02 4.67241610e+02 3.93388783e+02 | 1.73150745e+02 4.67241610e+02 3.93388783e+02 62 -1.97956063e+02 -5.08773699e+02 -2.47371308e+02 | -1.97956063e+02 -5.08773699e+02 -2.47371308e+02 63 1.95548791e+02 5.02927259e+02 2.41380827e+02 | 1.95548791e+02 5.02927259e+02 2.41380827e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [32, 23, 33, 5, 18, 3, 8, 47, 6, 54, 41, 52, 63, 60, 15, 14, 30, 38, 4, 48, 59, 58, 45, 1, 46, 42, 40, 28, 27, 53, 16, 55, 0, 2, 35, 34, 39, 57, 17, 36, 26, 10, 25, 51, 49, 22, 24, 7, 19, 44, 62, 43, 11, 29, 9, 31, 61, 37, 21, 20, 13, 56, 50, 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)) = 1790438.73036 V(r_1,...,r_N) = 1790438.73036 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 -1.38258003e+02 -2.07186503e+01 -5.75626786e+01 | -1.38258003e+02 -2.07186503e+01 -5.75626786e+01 1 -2.62818715e+04 2.78456627e+04 -7.87391249e+04 | -2.62818715e+04 2.78456627e+04 -7.87391249e+04 2 -3.06062264e+05 -1.31071100e+06 -1.26956321e+06 | -3.06062264e+05 -1.31071100e+06 -1.26956321e+06 3 1.61351250e+06 -7.31189765e+05 -4.01350880e+04 | 1.61351250e+06 -7.31189765e+05 -4.01350880e+04 4 2.58276048e+04 -2.89982750e+04 7.84665717e+04 | 2.58276048e+04 -2.89982750e+04 7.84665717e+04 5 7.86029087e+04 -1.03424652e+05 -2.46947148e+04 | 7.86029087e+04 -1.03424652e+05 -2.46947148e+04 6 -1.07437245e+04 -9.88471345e+03 -1.69355378e+04 | -1.07437245e+04 -9.88471345e+03 -1.69355378e+04 7 -3.48205839e+04 5.50379127e+04 -3.88821468e+04 | -3.48205839e+04 5.50379127e+04 -3.88821468e+04 8 -5.72856971e+02 -1.17986180e+03 -8.97338486e+02 | -5.72856971e+02 -1.17986180e+03 -8.97338486e+02 9 7.69205542e+04 -2.19514436e+05 1.04013526e+05 | 7.69205542e+04 -2.19514436e+05 1.04013526e+05 10 -7.38184018e+04 2.21060294e+05 -1.07616452e+05 | -7.38184018e+04 2.21060294e+05 -1.07616452e+05 11 3.18376978e+02 -2.43372298e+02 -1.90716478e+02 | 3.18376978e+02 -2.43372298e+02 -1.90716478e+02 12 -2.81568645e+04 -1.51017427e+04 -2.34474996e+04 | -2.81568645e+04 -1.51017427e+04 -2.34474996e+04 13 2.83228889e+04 1.39512529e+04 2.54721767e+04 | 2.83228889e+04 1.39512529e+04 2.54721767e+04 14 4.76418235e+03 -3.91084723e+03 5.65164457e+03 | 4.76418235e+03 -3.91084723e+03 5.65164457e+03 15 -3.28448289e+03 1.94904908e+02 -1.09642021e+04 | -3.28448289e+03 1.94904908e+02 -1.09642021e+04 16 -3.75879710e+04 -1.11997347e+05 -1.47832314e+05 | -3.75879710e+04 -1.11997347e+05 -1.47832314e+05 17 4.00138067e+04 1.00480268e+05 1.40969303e+05 | 4.00138067e+04 1.00480268e+05 1.40969303e+05 18 2.61806708e+03 2.97203269e+03 -3.65194141e+03 | 2.61806708e+03 2.97203269e+03 -3.65194141e+03 19 -1.30144385e+03 2.31674692e+03 -1.23469320e+02 | -1.30144385e+03 2.31674692e+03 -1.23469320e+02 20 -1.31448539e+06 2.04293132e+06 1.30297690e+06 | -1.31448539e+06 2.04293132e+06 1.30297690e+06 21 8.89175414e+03 5.72684400e+02 -8.24479549e+03 | 8.89175414e+03 5.72684400e+02 -8.24479549e+03 22 -7.49050095e+04 -7.28314935e+04 -8.42342816e+04 | -7.49050095e+04 -7.28314935e+04 -8.42342816e+04 23 6.82705511e+04 8.30060502e+04 9.30491750e+04 | 6.82705511e+04 8.30060502e+04 9.30491750e+04 24 -1.39630631e+05 -1.60620034e+05 -4.43224231e+05 | -1.39630631e+05 -1.60620034e+05 -4.43224231e+05 25 1.59923787e+05 2.68432941e+04 3.65336377e+05 | 1.59923787e+05 2.68432941e+04 3.65336377e+05 26 -1.02145981e+04 -5.05240838e+03 -3.70550618e+03 | -1.02145981e+04 -5.05240838e+03 -3.70550618e+03 27 1.02851658e+04 5.12319802e+03 3.62655095e+03 | 1.02851658e+04 5.12319802e+03 3.62655095e+03 28 5.94854858e+03 -1.94438993e+03 2.49833900e+00 | 5.94854858e+03 -1.94438993e+03 2.49833900e+00 29 5.98589249e+03 -3.03026878e+04 1.16415403e+02 | 5.98589249e+03 -3.03026878e+04 1.16415403e+02 30 -2.58495213e+04 1.32880634e+05 7.41007336e+04 | -2.58495213e+04 1.32880634e+05 7.41007336e+04 31 -1.71175297e+06 3.15189438e+05 -2.26529312e+05 | -1.71175297e+06 3.15189438e+05 -2.26529312e+05 32 -3.20975388e+01 -2.51958490e+01 -3.54389045e+01 | -3.20975388e+01 -2.51958490e+01 -3.54389045e+01 33 2.83511847e+02 -1.21636200e+03 -6.80740393e+02 | 2.83511847e+02 -1.21636200e+03 -6.80740393e+02 34 -4.00744522e+04 3.52541034e+04 5.32883614e+04 | -4.00744522e+04 3.52541034e+04 5.32883614e+04 35 1.51737275e+04 1.35759849e+04 3.19130065e+03 | 1.51737275e+04 1.35759849e+04 3.19130065e+03 36 -5.05296679e+05 -5.18230782e+05 -4.64336520e+05 | -5.05296679e+05 -5.18230782e+05 -4.64336520e+05 37 5.05354275e+05 5.18047099e+05 4.64508684e+05 | 5.05354275e+05 5.18047099e+05 4.64508684e+05 38 -1.72487583e+06 -2.14346968e+06 -1.17278851e+06 | -1.72487583e+06 -2.14346968e+06 -1.17278851e+06 39 1.72415919e+06 2.14447065e+06 1.17377418e+06 | 1.72415919e+06 2.14447065e+06 1.17377418e+06 40 -6.73753006e+02 -1.51847713e+03 -5.23050155e+02 | -6.73753006e+02 -1.51847713e+03 -5.23050155e+02 41 -1.89048781e+03 3.62143374e+01 -9.51488229e+01 | -1.89048781e+03 3.62143374e+01 -9.51488229e+01 42 8.41310960e+03 -4.60891357e+03 5.50814228e+02 | 8.41310960e+03 -4.60891357e+03 5.50814228e+02 43 3.68488755e+03 -1.08769339e+03 1.71053965e+02 | 3.68488755e+03 -1.08769339e+03 1.71053965e+02 44 1.08408789e+03 -3.00025682e+03 2.60627388e+03 | 1.08408789e+03 -3.00025682e+03 2.60627388e+03 45 1.92541331e+02 -2.49895029e+02 3.64330694e+02 | 1.92541331e+02 -2.49895029e+02 3.64330694e+02 46 -3.95974338e+04 -5.40511479e+04 -6.46626953e+04 | -3.95974338e+04 -5.40511479e+04 -6.46626953e+04 47 4.70883499e+04 4.74082315e+04 8.01017007e+04 | 4.70883499e+04 4.74082315e+04 8.01017007e+04 48 -1.74843196e+04 1.25967866e+04 9.64923591e+03 | -1.74843196e+04 1.25967866e+04 9.64923591e+03 49 4.22110426e+04 -4.23201490e+04 1.86431024e+04 | 4.22110426e+04 -4.23201490e+04 1.86431024e+04 50 4.47807825e+04 -1.57663588e+04 -6.30068604e+04 | 4.47807825e+04 -1.57663588e+04 -6.30068604e+04 51 2.56771767e+01 3.36663556e+01 -3.77937050e+01 | 2.56771767e+01 3.36663556e+01 -3.77937050e+01 52 -9.29243307e+02 1.52448910e+03 1.52367633e+03 | -9.29243307e+02 1.52448910e+03 1.52367633e+03 53 -1.86856761e+04 -7.37293732e+03 6.67579727e+03 | -1.86856761e+04 -7.37293732e+03 6.67579727e+03 54 -9.97905405e+04 5.72256131e+04 5.27179184e+04 | -9.97905405e+04 5.72256131e+04 5.27179184e+04 55 4.77041602e+03 3.62103793e+03 3.68325053e+03 | 4.77041602e+03 3.62103793e+03 3.68325053e+03 56 -5.79318891e+04 8.11175036e+02 -3.27167056e+04 | -5.79318891e+04 8.11175036e+02 -3.27167056e+04 57 -1.14257164e+06 2.03023112e+06 -2.03891251e+06 | -1.14257164e+06 2.03023112e+06 -2.03891251e+06 58 1.70546311e+06 -2.84957699e+05 2.25991503e+05 | 1.70546311e+06 -2.84957699e+05 2.25991503e+05 59 2.03865130e+03 1.77358634e+03 4.37276519e+03 | 2.03865130e+03 1.77358634e+03 4.37276519e+03 60 1.19545330e+06 -2.02032631e+06 2.07756730e+06 | 1.19545330e+06 -2.02032631e+06 2.07756730e+06 61 5.15776622e+02 3.48434771e+02 4.46203357e+02 | 5.15776622e+02 3.48434771e+02 4.46203357e+02 62 1.22444744e+04 -2.27781289e+03 -9.55679556e+03 | 1.22444744e+04 -2.27781289e+03 -9.55679556e+03 63 6.29739588e+03 1.00435207e+04 3.41289282e+03 | 6.29739588e+03 1.00435207e+04 3.41289282e+03 ------------------------------------------------------------------------------------------------------------------------- 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, 8, 61, 6, 27, 60, 3, 59, 1, 44, 58, 36, 15, 25, 42, 12, 22, 51, 40, 26, 23, 32, 16, 20, 43, 13, 19, 4, 33, 54, 62, 57, 21, 28, 63, 46, 11, 38, 37, 56, 18, 52, 14, 24, 9, 55, 35, 53, 50, 0, 48, 17, 41, 47, 29, 45, 39, 31, 10, 7, 5, 2, 30, 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)) = 124485.173087 V(r_1,...,r_N) = 124485.173087 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 2.35737931e+00 2.76372091e+00 2.84490497e+00 | 2.35737931e+00 2.76372091e+00 2.84490497e+00 1 -8.93598199e+02 1.73465669e+03 -1.23017265e+03 | -8.93598199e+02 1.73465669e+03 -1.23017265e+03 2 -7.27547356e+01 9.71236505e+02 -6.45818044e+02 | -7.27547356e+01 9.71236505e+02 -6.45818044e+02 3 -3.85980958e+03 3.08442706e+03 -3.62932160e+03 | -3.85980958e+03 3.08442706e+03 -3.62932160e+03 4 1.01056864e+03 -2.71270316e+03 1.86366874e+03 | 1.01056864e+03 -2.71270316e+03 1.86366874e+03 5 -2.53344132e+04 2.22333553e+04 -6.02396646e+03 | -2.53344132e+04 2.22333553e+04 -6.02396646e+03 6 -2.17920601e+02 -3.70282166e+02 -4.94006158e+02 | -2.17920601e+02 -3.70282166e+02 -4.94006158e+02 7 -4.62180823e+02 5.06386386e+02 9.77988714e-01 | -4.62180823e+02 5.06386386e+02 9.77988714e-01 8 -4.84994819e+02 -1.73447364e+02 -3.34898884e+02 | -4.84994819e+02 -1.73447364e+02 -3.34898884e+02 9 -3.02904915e+03 9.40631780e+03 -1.93712092e+04 | -3.02904915e+03 9.40631780e+03 -1.93712092e+04 10 -2.52499463e+02 -1.17104961e+02 -1.47870545e+02 | -2.52499463e+02 -1.17104961e+02 -1.47870545e+02 11 2.68424767e+02 9.86644302e+01 1.33008802e+02 | 2.68424767e+02 9.86644302e+01 1.33008802e+02 12 3.50758892e+03 -9.23129690e+03 1.97139252e+04 | 3.50758892e+03 -9.23129690e+03 1.97139252e+04 13 1.54231351e+02 -1.30507769e+02 -1.32258981e+02 | 1.54231351e+02 -1.30507769e+02 -1.32258981e+02 14 1.46882037e+03 -6.43709552e+03 2.49194774e+03 | 1.46882037e+03 -6.43709552e+03 2.49194774e+03 15 -1.25877808e+03 -2.42003993e+02 2.58915922e+03 | -1.25877808e+03 -2.42003993e+02 2.58915922e+03 16 -1.36956482e+03 -2.29458666e+03 -3.90438629e+03 | -1.36956482e+03 -2.29458666e+03 -3.90438629e+03 17 1.08777386e+04 -1.59963958e+04 -5.03758659e+03 | 1.08777386e+04 -1.59963958e+04 -5.03758659e+03 18 -2.17747207e+02 -1.39598985e+02 -7.42932782e+01 | -2.17747207e+02 -1.39598985e+02 -7.42932782e+01 19 1.78997593e+02 1.62609598e+02 7.53996520e+01 | 1.78997593e+02 1.62609598e+02 7.53996520e+01 20 -3.32664400e+05 -1.73801470e+05 -2.28782811e+05 | -3.32664400e+05 -1.73801470e+05 -2.28782811e+05 21 3.31052144e+05 1.72159866e+05 2.28847064e+05 | 3.31052144e+05 1.72159866e+05 2.28847064e+05 22 -9.50748834e+03 1.82831444e+04 8.94143991e+03 | -9.50748834e+03 1.82831444e+04 8.94143991e+03 23 -9.44714961e+01 2.02199408e+02 -3.51660193e+02 | -9.44714961e+01 2.02199408e+02 -3.51660193e+02 24 -4.94635717e+02 -2.83558393e+02 -3.20131131e+02 | -4.94635717e+02 -2.83558393e+02 -3.20131131e+02 25 4.28564480e+02 2.54604178e+02 2.83160944e+02 | 4.28564480e+02 2.54604178e+02 2.83160944e+02 26 -8.24382018e+04 -8.02847494e+04 -7.16953162e+04 | -8.24382018e+04 -8.02847494e+04 -7.16953162e+04 27 8.25082011e+04 8.03319698e+04 7.16479315e+04 | 8.25082011e+04 8.03319698e+04 7.16479315e+04 28 3.55371207e+03 3.50781112e+03 -1.46088358e+03 | 3.55371207e+03 3.50781112e+03 -1.46088358e+03 29 4.08426770e+02 -3.02620291e+02 -8.26880001e+01 | 4.08426770e+02 -3.02620291e+02 -8.26880001e+01 30 3.28214522e+02 1.02411227e+03 -1.21799267e+03 | 3.28214522e+02 1.02411227e+03 -1.21799267e+03 31 -1.17040654e+05 5.64327877e+04 -3.03204665e+04 | -1.17040654e+05 5.64327877e+04 -3.03204665e+04 32 -1.43359862e+02 -1.24188340e+02 -1.74086228e+02 | -1.43359862e+02 -1.24188340e+02 -1.74086228e+02 33 7.92006648e+01 1.59508783e+02 5.08616006e+01 | 7.92006648e+01 1.59508783e+02 5.08616006e+01 34 6.09230806e+02 -3.07019374e+02 3.31525490e+02 | 6.09230806e+02 -3.07019374e+02 3.31525490e+02 35 -7.12734745e+01 -2.00129124e+01 -2.36067068e+02 | -7.12734745e+01 -2.00129124e+01 -2.36067068e+02 36 9.89568576e+01 -1.76759501e+02 3.94897788e+01 | 9.89568576e+01 -1.76759501e+02 3.94897788e+01 37 -7.47815936e+04 -1.04190425e+05 9.00126893e+04 | -7.47815936e+04 -1.04190425e+05 9.00126893e+04 38 -6.75025741e+01 7.54014629e+01 3.34345982e+01 | -6.75025741e+01 7.54014629e+01 3.34345982e+01 39 -3.11793318e+04 -3.90344110e+04 6.69477444e+04 | -3.11793318e+04 -3.90344110e+04 6.69477444e+04 40 2.53178830e+04 -2.23197110e+04 5.97321118e+03 | 2.53178830e+04 -2.23197110e+04 5.97321118e+03 41 5.17059110e+01 1.66567210e+02 -2.75258740e+02 | 5.17059110e+01 1.66567210e+02 -2.75258740e+02 42 -1.17819174e+02 1.18973047e+02 1.32383059e+02 | -1.17819174e+02 1.18973047e+02 1.32383059e+02 43 3.59583308e+04 -4.35132542e+04 -2.15609371e+04 | 3.59583308e+04 -4.35132542e+04 -2.15609371e+04 44 1.19565803e+02 -2.29949692e+02 1.44918994e+02 | 1.19565803e+02 -2.29949692e+02 1.44918994e+02 45 2.90301344e+01 1.78742529e+01 2.84738213e+01 | 2.90301344e+01 1.78742529e+01 2.84738213e+01 46 7.47503878e+04 1.04196154e+05 -8.96465764e+04 | 7.47503878e+04 1.04196154e+05 -8.96465764e+04 47 -7.88834674e+00 -8.38532470e+00 1.20412852e+01 | -7.88834674e+00 -8.38532470e+00 1.20412852e+01 48 -7.68168217e+01 1.63774028e+02 1.02947300e+02 | -7.68168217e+01 1.63774028e+02 1.02947300e+02 49 -1.85699879e+02 -1.37094878e+04 7.27364500e+03 | -1.85699879e+02 -1.37094878e+04 7.27364500e+03 50 1.75383726e+03 1.25436613e+04 -8.05280589e+03 | 1.75383726e+03 1.25436613e+04 -8.05280589e+03 51 2.32747280e+01 3.78883320e+01 2.13448929e+01 | 2.32747280e+01 3.78883320e+01 2.13448929e+01 52 3.10161342e+04 3.88574654e+04 -6.66204292e+04 | 3.10161342e+04 3.88574654e+04 -6.66204292e+04 53 1.65636614e+02 -7.26868983e+01 -2.84651525e+00 | 1.65636614e+02 -7.26868983e+01 -2.84651525e+00 54 -1.67764659e+03 1.06744747e+03 6.19543467e+02 | -1.67764659e+03 1.06744747e+03 6.19543467e+02 55 7.91407634e+01 2.33153530e+02 3.98811493e+02 | 7.91407634e+01 2.33153530e+02 3.98811493e+02 56 -1.04376435e+04 -5.88114415e+03 -4.97096341e+03 | -1.04376435e+04 -5.88114415e+03 -4.97096341e+03 57 1.04216315e+04 6.06591615e+03 4.64193618e+03 | 1.04216315e+04 6.06591615e+03 4.64193618e+03 58 1.17699612e+05 -5.55972565e+04 3.10662758e+04 | 1.17699612e+05 -5.55972565e+04 3.10662758e+04 59 2.93792235e+02 1.51419793e+02 5.87993670e+02 | 2.93792235e+02 1.51419793e+02 5.87993670e+02 60 -3.57526156e+04 4.33831542e+04 2.17289695e+04 | -3.57526156e+04 4.33831542e+04 2.17289695e+04 61 1.61082872e+01 -1.74824585e+01 2.48306267e-01 | 1.61082872e+01 -1.74824585e+01 2.48306267e-01 62 -3.02416955e+01 6.05799350e+01 4.36593253e+01 | -3.02416955e+01 6.05799350e+01 4.36593253e+01 63 -8.85498098e+00 2.37441175e+01 1.50305900e+01 | -8.85498098e+00 2.37441175e+01 1.50305900e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [52, 58, 28, 61, 36, 17, 56, 60, 10, 38, 8, 46, 59, 57, 27, 22, 42, 5, 48, 43, 34, 25, 15, 30, 49, 21, 54, 14, 2, 45, 23, 41, 62, 55, 20, 39, 4, 53, 9, 35, 44, 31, 16, 19, 40, 29, 11, 63, 18, 24, 51, 50, 0, 37, 26, 33, 6, 13, 1, 12, 7, 3, 32, 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)) = 1280962.91405 V(r_1,...,r_N) = 1280962.91405 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 -8.90038199e+00 -1.29249303e+01 -1.44572869e+01 | -8.90038199e+00 -1.29249303e+01 -1.44572869e+01 1 9.79855784e+05 -7.58189677e+05 -3.16268126e+05 | 9.79855784e+05 -7.58189677e+05 -3.16268126e+05 2 3.05727003e+02 3.62897148e+02 -5.47610984e+02 | 3.05727003e+02 3.62897148e+02 -5.47610984e+02 3 1.09289872e+03 1.30088337e+03 -8.65173099e+02 | 1.09289872e+03 1.30088337e+03 -8.65173099e+02 4 6.07914532e+02 -1.01989425e+03 4.88836042e+02 | 6.07914532e+02 -1.01989425e+03 4.88836042e+02 5 -5.63752145e+02 -5.48507605e+02 1.45408296e+03 | -5.63752145e+02 -5.48507605e+02 1.45408296e+03 6 -9.81088436e+05 7.58695305e+05 3.16076999e+05 | -9.81088436e+05 7.58695305e+05 3.16076999e+05 7 -3.46204064e+03 2.74092626e+03 -8.59512704e+03 | -3.46204064e+03 2.74092626e+03 -8.59512704e+03 8 1.05455066e+02 -3.19958282e+01 -9.66222640e+01 | 1.05455066e+02 -3.19958282e+01 -9.66222640e+01 9 -2.86896833e+03 -3.89778277e+03 4.79368109e+03 | -2.86896833e+03 -3.89778277e+03 4.79368109e+03 10 1.15714714e+03 3.05426335e+03 -7.28810046e+03 | 1.15714714e+03 3.05426335e+03 -7.28810046e+03 11 3.73316685e+05 -1.06832268e+06 -1.05369989e+06 | 3.73316685e+05 -1.06832268e+06 -1.05369989e+06 12 8.15590165e+02 -3.49146340e+03 -1.31630549e+03 | 8.15590165e+02 -3.49146340e+03 -1.31630549e+03 13 3.09186895e+04 -6.90244725e+04 -7.68949320e+04 | 3.09186895e+04 -6.90244725e+04 -7.68949320e+04 14 4.90814060e+02 -8.97887285e+02 -1.03177078e+03 | 4.90814060e+02 -8.97887285e+02 -1.03177078e+03 15 1.35432793e+05 -2.74873054e+05 -1.18806485e+05 | 1.35432793e+05 -2.74873054e+05 -1.18806485e+05 16 -8.33952488e+03 1.41438099e+03 -1.61884444e+04 | -8.33952488e+03 1.41438099e+03 -1.61884444e+04 17 5.08351034e+03 5.88046686e+02 1.49615167e+04 | 5.08351034e+03 5.88046686e+02 1.49615167e+04 18 -6.29648952e+00 4.15582135e+01 -1.26786439e+02 | -6.29648952e+00 4.15582135e+01 -1.26786439e+02 19 -1.83292621e+03 4.94668561e+02 -1.69784761e+03 | -1.83292621e+03 4.94668561e+02 -1.69784761e+03 20 2.48893011e+03 -8.40309304e+02 7.82041338e+02 | 2.48893011e+03 -8.40309304e+02 7.82041338e+02 21 1.57080081e+06 3.32193637e+05 -7.37297673e+05 | 1.57080081e+06 3.32193637e+05 -7.37297673e+05 22 -4.35746577e+06 -3.96444799e+06 -4.06113074e+06 | -4.35746577e+06 -3.96444799e+06 -4.06113074e+06 23 4.35739248e+06 3.96454432e+06 4.06108392e+06 | 4.35739248e+06 3.96454432e+06 4.06108392e+06 24 7.53592648e+01 9.26942014e+01 -2.20463501e+02 | 7.53592648e+01 9.26942014e+01 -2.20463501e+02 25 -2.01481352e+03 2.70878550e+03 -5.76480593e+02 | -2.01481352e+03 2.70878550e+03 -5.76480593e+02 26 1.60716491e+02 2.01169981e+02 -3.92442930e+02 | 1.60716491e+02 2.01169981e+02 -3.92442930e+02 27 1.18938643e+01 1.61029354e+01 3.58141993e+00 | 1.18938643e+01 1.61029354e+01 3.58141993e+00 28 -3.70476157e+05 1.06762428e+06 1.05589310e+06 | -3.70476157e+05 1.06762428e+06 1.05589310e+06 29 3.82468555e+04 -5.09352125e+04 -7.93723930e+04 | 3.82468555e+04 -5.09352125e+04 -7.93723930e+04 30 2.73935943e+03 -5.79425617e+02 -1.79506603e+03 | 2.73935943e+03 -5.79425617e+02 -1.79506603e+03 31 1.91863909e+02 2.14180449e+03 4.01446025e+02 | 1.91863909e+02 2.14180449e+03 4.01446025e+02 32 -2.20658141e+02 -2.15374228e+02 -3.31458310e+02 | -2.20658141e+02 -2.15374228e+02 -3.31458310e+02 33 3.76805869e+04 -4.64406647e+04 -3.02720907e+04 | 3.76805869e+04 -4.64406647e+04 -3.02720907e+04 34 3.50197076e+03 -2.80226690e+03 8.64571530e+03 | 3.50197076e+03 -2.80226690e+03 8.64571530e+03 35 2.43910628e+03 -1.88833135e+03 -2.21827740e+03 | 2.43910628e+03 -1.88833135e+03 -2.21827740e+03 36 7.55905741e+02 -1.11735624e+03 -1.26181208e+02 | 7.55905741e+02 -1.11735624e+03 -1.26181208e+02 37 2.74169671e+01 1.76732850e+01 5.60825585e+01 | 2.74169671e+01 1.76732850e+01 5.60825585e+01 38 -3.98608702e+04 4.58434096e+04 3.09985982e+04 | -3.98608702e+04 4.58434096e+04 3.09985982e+04 39 -6.72771710e+01 -6.16160315e+02 2.57525799e+03 | -6.72771710e+01 -6.16160315e+02 2.57525799e+03 40 2.27491672e+02 -3.61252952e+02 8.15096804e+01 | 2.27491672e+02 -3.61252952e+02 8.15096804e+01 41 1.98954489e+05 -2.37893534e+05 -9.33661430e+04 | 1.98954489e+05 -2.37893534e+05 -9.33661430e+04 42 -3.05614894e+04 7.08181312e+04 7.90197160e+04 | -3.05614894e+04 7.08181312e+04 7.90197160e+04 43 1.49943849e+04 -4.04116444e+03 -1.42824408e+04 | 1.49943849e+04 -4.04116444e+03 -1.42824408e+04 44 2.50374452e+01 -7.47439533e+01 -5.08091564e+01 | 2.50374452e+01 -7.47439533e+01 -5.08091564e+01 45 1.55953388e+01 3.77901416e+01 5.53726104e+01 | 1.55953388e+01 3.77901416e+01 5.53726104e+01 46 -1.99007529e+05 2.37850039e+05 9.34033410e+04 | -1.99007529e+05 2.37850039e+05 9.34033410e+04 47 -1.09551918e+04 6.95282430e+02 8.94526134e+03 | -1.09551918e+04 6.95282430e+02 8.94526134e+03 48 -1.24698214e+03 1.69673712e+02 -1.81142852e+03 | -1.24698214e+03 1.69673712e+02 -1.81142852e+03 49 -9.40500339e+04 3.23289749e+04 -5.47253009e+04 | -9.40500339e+04 3.23289749e+04 -5.47253009e+04 50 -1.57342666e+06 -3.33059891e+05 7.39829476e+05 | -1.57342666e+06 -3.33059891e+05 7.39829476e+05 51 -3.39572837e+01 1.96671400e+02 -1.38201120e+02 | -3.39572837e+01 1.96671400e+02 -1.38201120e+02 52 8.81003382e+04 -3.60045779e+04 4.89565443e+04 | 8.81003382e+04 -3.60045779e+04 4.89565443e+04 53 -2.92848389e+03 -4.14828112e+03 1.60915933e+04 | -2.92848389e+03 -4.14828112e+03 1.60915933e+04 54 -9.20633878e+04 -1.40888875e+05 -5.83971273e+04 | -9.20633878e+04 -1.40888875e+05 -5.83971273e+04 55 9.19317121e+04 1.41199768e+05 5.85675462e+04 | 9.19317121e+04 1.41199768e+05 5.85675462e+04 56 -1.36118019e+05 2.74375773e+05 1.18072794e+05 | -1.36118019e+05 2.74375773e+05 1.18072794e+05 57 -2.42108833e+03 -5.98075994e+03 3.13373619e+03 | -2.42108833e+03 -5.98075994e+03 3.13373619e+03 58 -3.36202359e+04 5.66473911e+04 7.76056150e+04 | -3.36202359e+04 5.66473911e+04 7.76056150e+04 59 8.99762168e+01 9.60997705e+01 9.38552650e+01 | 8.99762168e+01 9.60997705e+01 9.38552650e+01 60 -4.05082981e+03 3.15387249e+03 5.40126250e+03 | -4.05082981e+03 3.15387249e+03 5.40126250e+03 61 1.52546068e+02 2.82838882e+02 1.61339187e+02 | 1.52546068e+02 2.82838882e+02 1.61339187e+02 62 8.59431837e+03 1.07088573e+04 -7.72052491e+03 | 8.59431837e+03 1.07088573e+04 -7.72052491e+03 63 -2.18753454e+01 8.55283839e+00 2.90909986e+01 | -2.18753454e+01 8.55283839e+00 2.90909986e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [59, 60, 41, 31, 51, 19, 56, 23, 58, 28, 38, 42, 63, 62, 52, 44, 57, 48, 29, 5, 46, 25, 61, 7, 34, 21, 54, 35, 9, 18, 55, 3, 49, 37, 24, 27, 47, 33, 10, 40, 39, 2, 11, 50, 15, 53, 20, 36, 17, 32, 43, 4, 14, 45, 26, 30, 6, 16, 8, 0, 1, 22, 13, 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)) = 1647139.46391 V(r_1,...,r_N) = 1647139.46391 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 -1.32583354e+02 -8.61264729e+01 -1.42252512e+02 | -1.32583354e+02 -8.61264729e+01 -1.42252512e+02 1 -2.32304336e+03 8.46445295e+03 -4.58406995e+03 | -2.32304336e+03 8.46445295e+03 -4.58406995e+03 2 -2.33774738e+04 -2.80920185e+04 -1.42724266e+04 | -2.33774738e+04 -2.80920185e+04 -1.42724266e+04 3 1.30242988e+04 4.68087496e+03 2.34336786e+04 | 1.30242988e+04 4.68087496e+03 2.34336786e+04 4 -2.45984894e+03 -1.04692930e+04 3.47975484e+03 | -2.45984894e+03 -1.04692930e+04 3.47975484e+03 5 -1.10021118e+03 -4.18166510e+03 -8.84591780e+01 | -1.10021118e+03 -4.18166510e+03 -8.84591780e+01 6 -5.61813561e+03 -5.10516273e+02 -6.72886662e+03 | -5.61813561e+03 -5.10516273e+02 -6.72886662e+03 7 1.34118248e+04 4.94002412e+04 -2.99330914e+04 | 1.34118248e+04 4.94002412e+04 -2.99330914e+04 8 -3.41834592e+03 -3.21089876e+03 -3.55135748e+03 | -3.41834592e+03 -3.21089876e+03 -3.55135748e+03 9 -1.20356349e+04 1.52288726e+04 -1.51195716e+04 | -1.20356349e+04 1.52288726e+04 -1.51195716e+04 10 -1.07582057e+05 -2.18869087e+05 -1.66202639e+05 | -1.07582057e+05 -2.18869087e+05 -1.66202639e+05 11 1.40132676e+05 1.80624671e+05 1.59326565e+05 | 1.40132676e+05 1.80624671e+05 1.59326565e+05 12 1.65199404e+04 -1.80091327e+04 1.10424111e+04 | 1.65199404e+04 -1.80091327e+04 1.10424111e+04 13 5.69607698e+03 5.69874766e+01 -4.37290082e+03 | 5.69607698e+03 5.69874766e+01 -4.37290082e+03 14 -4.99587862e+05 -1.45674846e+06 -9.61885393e+05 | -4.99587862e+05 -1.45674846e+06 -9.61885393e+05 15 5.05607109e+05 1.46209730e+06 9.64361181e+05 | 5.05607109e+05 1.46209730e+06 9.64361181e+05 16 -2.10559886e+06 -4.72107949e+06 -4.51180823e+06 | -2.10559886e+06 -4.72107949e+06 -4.51180823e+06 17 2.70073984e+06 4.23770406e+06 4.16761423e+06 | 2.70073984e+06 4.23770406e+06 4.16761423e+06 18 -7.16296509e+02 -7.47233224e+02 -1.11698529e+03 | -7.16296509e+02 -7.47233224e+02 -1.11698529e+03 19 -6.99141172e+03 1.33128441e+04 -1.26252715e+04 | -6.99141172e+03 1.33128441e+04 -1.26252715e+04 20 -2.21249334e+05 -2.26619764e+05 -1.34326812e+05 | -2.21249334e+05 -2.26619764e+05 -1.34326812e+05 21 2.16214644e+05 2.12372520e+05 1.39024792e+05 | 2.16214644e+05 2.12372520e+05 1.39024792e+05 22 -6.01752049e+05 4.86615254e+05 3.42090334e+05 | -6.01752049e+05 4.86615254e+05 3.42090334e+05 23 -2.26200182e+05 2.62493325e+05 -7.83280812e+04 | -2.26200182e+05 2.62493325e+05 -7.83280812e+04 24 1.09818570e+04 2.36963999e+04 -1.04152237e+04 | 1.09818570e+04 2.36963999e+04 -1.04152237e+04 25 -9.41823412e+04 1.03856810e+05 -3.06249841e+03 | -9.41823412e+04 1.03856810e+05 -3.06249841e+03 26 -3.23948053e+02 -8.59371821e+02 -1.30786231e+03 | -3.23948053e+02 -8.59371821e+02 -1.30786231e+03 27 5.86137979e+02 1.06459372e+03 7.10439378e+02 | 5.86137979e+02 1.06459372e+03 7.10439378e+02 28 7.28740696e+04 -7.25574344e+04 5.73983512e+03 | 7.28740696e+04 -7.25574344e+04 5.73983512e+03 29 1.01189233e+04 -2.91963596e+04 -2.38252009e+04 | 1.01189233e+04 -2.91963596e+04 -2.38252009e+04 30 7.30294225e+03 4.10460034e+03 1.46195193e+04 | 7.30294225e+03 4.10460034e+03 1.46195193e+04 31 -1.17298999e+03 1.48305159e+03 -8.37147321e+02 | -1.17298999e+03 1.48305159e+03 -8.37147321e+02 32 -7.14389455e+03 -1.46994190e+04 -4.95918774e+03 | -7.14389455e+03 -1.46994190e+04 -4.95918774e+03 33 -1.44020361e+03 -4.51127236e+04 3.87564650e+04 | -1.44020361e+03 -4.51127236e+04 3.87564650e+04 34 5.67071141e+03 -3.73844242e+02 1.21144926e+03 | 5.67071141e+03 -3.73844242e+02 1.21144926e+03 35 2.55166491e+05 -1.99844116e+05 -5.39565256e+04 | 2.55166491e+05 -1.99844116e+05 -5.39565256e+04 36 -8.74260097e+04 3.74162299e+03 -1.17395219e+05 | -8.74260097e+04 3.74162299e+03 -1.17395219e+05 37 8.50967829e+04 -8.11621221e+03 1.18771224e+05 | 8.50967829e+04 -8.11621221e+03 1.18771224e+05 38 -1.59555558e+05 -1.15954701e+05 -8.90239795e+04 | -1.59555558e+05 -1.15954701e+05 -8.90239795e+04 39 1.55913897e+05 1.15166781e+05 9.46683408e+04 | 1.55913897e+05 1.15166781e+05 9.46683408e+04 40 -6.03173386e+05 -1.43136410e+06 -4.40799692e+05 | -6.03173386e+05 -1.43136410e+06 -4.40799692e+05 41 -2.55600084e+04 1.10542076e+06 5.47325348e+05 | -2.55600084e+04 1.10542076e+06 5.47325348e+05 42 6.24191404e+05 3.27544563e+05 -9.98979560e+04 | 6.24191404e+05 3.27544563e+05 -9.98979560e+04 43 6.89780757e+02 7.24481042e+01 7.02755433e+01 | 6.89780757e+02 7.24481042e+01 7.02755433e+01 44 -2.01463152e+03 -4.01638983e+03 -2.56589666e+03 | -2.01463152e+03 -4.01638983e+03 -2.56589666e+03 45 2.00214797e+03 3.93936151e+03 2.68371388e+03 | 2.00214797e+03 3.93936151e+03 2.68371388e+03 46 2.28063127e+03 3.68082514e+03 -1.04288251e+03 | 2.28063127e+03 3.68082514e+03 -1.04288251e+03 47 1.49694503e+03 -8.43614937e+02 4.74934737e+02 | 1.49694503e+03 -8.43614937e+02 4.74934737e+02 48 -1.54447911e+04 3.98391418e+03 -5.41856400e+03 | -1.54447911e+04 3.98391418e+03 -5.41856400e+03 49 -6.13194927e+04 6.19428860e+04 -5.42874463e+04 | -6.13194927e+04 6.19428860e+04 -5.42874463e+04 50 1.77942514e+05 -2.98869963e+05 -2.86974029e+04 | 1.77942514e+05 -2.98869963e+05 -2.86974029e+04 51 4.85219122e+04 3.82026348e+04 1.06464208e+05 | 4.85219122e+04 3.82026348e+04 1.06464208e+05 52 -1.85837027e+05 1.45480457e+05 1.15692281e+05 | -1.85837027e+05 1.45480457e+05 1.15692281e+05 53 -1.86140449e+03 7.91198322e+02 8.82103801e+02 | -1.86140449e+03 7.91198322e+02 8.82103801e+02 54 -3.93643260e+03 -1.40628099e+03 -3.63754065e+03 | -3.93643260e+03 -1.40628099e+03 -3.63754065e+03 55 3.62499354e+03 1.79980626e+03 3.93118784e+03 | 3.62499354e+03 1.79980626e+03 3.93118784e+03 56 -2.68422804e+02 1.76792853e+03 -2.37565173e+03 | -2.68422804e+02 1.76792853e+03 -2.37565173e+03 57 -1.97704323e+03 2.48465767e+04 -1.42759983e+04 | -1.97704323e+03 2.48465767e+04 -1.42759983e+04 58 -9.70494671e+03 2.30386463e+04 1.49152459e+04 | -9.70494671e+03 2.30386463e+04 1.49152459e+04 59 3.18757068e+03 6.00924719e+03 9.90053800e+03 | 3.18757068e+03 6.00924719e+03 9.90053800e+03 60 7.92902530e+03 -2.60889281e+04 1.20789878e+04 | 7.92902530e+03 -2.60889281e+04 1.20789878e+04 61 -2.52959400e+00 4.72600754e+00 -1.62037848e+00 | -2.52959400e+00 4.72600754e+00 -1.62037848e+00 62 -4.05314171e+03 2.74887280e+03 3.02201772e+03 | -4.05314171e+03 2.74887280e+03 3.02201772e+03 63 -3.83615703e+02 4.87030516e+02 5.78840058e+02 | -3.83615703e+02 4.87030516e+02 5.78840058e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [6, 4, 36, 16, 1, 22, 0, 9, 51, 7, 55, 48, 30, 39, 57, 45, 3, 19, 61, 17, 50, 26, 5, 56, 58, 60, 21, 44, 59, 41, 12, 40, 35, 42, 52, 32, 2, 47, 43, 13, 31, 29, 33, 38, 27, 15, 54, 37, 11, 63, 20, 8, 34, 62, 46, 10, 23, 14, 24, 28, 25, 18, 53, 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)) = 114205897.682 V(r_1,...,r_N) = 114205897.682 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 -3.13897322e+01 -1.78824664e+02 -2.06558778e+02 | -3.13897322e+01 -1.78824664e+02 -2.06558778e+02 1 6.43999528e+03 -4.82675257e+04 -7.44152182e+04 | 6.43999528e+03 -4.82675257e+04 -7.44152182e+04 2 -5.01388571e+04 -3.23015764e+04 -1.99463037e+04 | -5.01388571e+04 -3.23015764e+04 -1.99463037e+04 3 -9.15042303e+05 -2.10972481e+06 3.48001191e+05 | -9.15042303e+05 -2.10972481e+06 3.48001191e+05 4 5.69411787e+03 -5.72535288e+03 3.02746123e+03 | 5.69411787e+03 -5.72535288e+03 3.02746123e+03 5 8.86269898e+04 -4.08373407e+04 -7.12427625e+04 | 8.86269898e+04 -4.08373407e+04 -7.12427625e+04 6 -2.86704940e+07 -2.46956415e+07 5.19589600e+06 | -2.86704940e+07 -2.46956415e+07 5.19589600e+06 7 2.86510865e+07 2.47437473e+07 -5.12033777e+06 | 2.86510865e+07 2.47437473e+07 -5.12033777e+06 8 -2.30216279e+02 -1.47700865e+02 -2.07529623e+02 | -2.30216279e+02 -1.47700865e+02 -2.07529623e+02 9 -4.79125154e+04 2.17390192e+04 -1.08692915e+04 | -4.79125154e+04 2.17390192e+04 -1.08692915e+04 10 1.12281529e+02 5.84362628e+03 -6.49060848e+03 | 1.12281529e+02 5.84362628e+03 -6.49060848e+03 11 2.69995919e+03 1.75418066e+03 3.84750763e+02 | 2.69995919e+03 1.75418066e+03 3.84750763e+02 12 1.03207456e+04 -6.93137987e+04 -3.56043583e+04 | 1.03207456e+04 -6.93137987e+04 -3.56043583e+04 13 3.56437187e+04 3.91591013e+04 5.21171725e+04 | 3.56437187e+04 3.91591013e+04 5.21171725e+04 14 -7.76215300e+04 -1.36803994e+05 -1.83080672e+05 | -7.76215300e+04 -1.36803994e+05 -1.83080672e+05 15 8.53506415e+04 1.33812928e+05 1.77177350e+05 | 8.53506415e+04 1.33812928e+05 1.77177350e+05 16 -4.73882320e+04 -3.84754438e+04 2.93832525e+03 | -4.73882320e+04 -3.84754438e+04 2.93832525e+03 17 -5.36724722e+05 -3.78274337e+05 2.50490388e+05 | -5.36724722e+05 -3.78274337e+05 2.50490388e+05 18 5.82215396e+05 4.15885062e+05 -2.55111556e+05 | 5.82215396e+05 4.15885062e+05 -2.55111556e+05 19 -3.31621787e+08 2.53884269e+08 -3.01451519e+08 | -3.31621787e+08 2.53884269e+08 -3.01451519e+08 20 4.42530351e+03 7.37396361e+03 -2.59075396e+03 | 4.42530351e+03 7.37396361e+03 -2.59075396e+03 21 4.72970344e+04 -5.15987155e+04 -1.02706024e+05 | 4.72970344e+04 -5.15987155e+04 -1.02706024e+05 22 -3.00314311e+03 -2.33035496e+03 -5.94606278e+02 | -3.00314311e+03 -2.33035496e+03 -5.94606278e+02 23 9.22450143e+02 3.76392569e+03 -9.47174590e+02 | 9.22450143e+02 3.76392569e+03 -9.47174590e+02 24 9.65356617e+05 2.14130703e+06 -3.33058907e+05 | 9.65356617e+05 2.14130703e+06 -3.33058907e+05 25 7.49289148e+04 -1.58157348e+05 -1.03564988e+04 | 7.49289148e+04 -1.58157348e+05 -1.03564988e+04 26 -1.55112576e+05 -3.51729351e+04 -1.27035258e+05 | -1.55112576e+05 -3.51729351e+04 -1.27035258e+05 27 1.55300700e+05 3.52833045e+04 1.26839521e+05 | 1.55300700e+05 3.52833045e+04 1.26839521e+05 28 -3.90551827e+07 2.31670139e+07 -2.90883614e+07 | -3.90551827e+07 2.31670139e+07 -2.90883614e+07 29 3.90615949e+07 -2.31718254e+07 2.90860140e+07 | 3.90615949e+07 -2.31718254e+07 2.90860140e+07 30 3.31543070e+08 -2.53723587e+08 3.01460531e+08 | 3.31543070e+08 -2.53723587e+08 3.01460531e+08 31 -1.52669215e+03 1.46260904e+03 -6.58725202e+02 | -1.52669215e+03 1.46260904e+03 -6.58725202e+02 32 -3.08706447e+04 -5.04339541e+04 -4.42417337e+04 | -3.08706447e+04 -5.04339541e+04 -4.42417337e+04 33 1.54619360e+05 -1.11795707e+05 -1.50933900e+05 | 1.54619360e+05 -1.11795707e+05 -1.50933900e+05 34 -8.89601144e+04 3.96763568e+04 7.29314944e+04 | -8.89601144e+04 3.96763568e+04 7.29314944e+04 35 -2.10615517e+05 -1.25131162e+06 2.35846422e+06 | -2.10615517e+05 -1.25131162e+06 2.35846422e+06 36 1.48355267e+04 -2.67208849e+04 1.48676047e+04 | 1.48355267e+04 -2.67208849e+04 1.48676047e+04 37 -2.06141293e+04 -1.83221049e+04 3.30152623e+04 | -2.06141293e+04 -1.83221049e+04 3.30152623e+04 38 -3.13255638e+05 9.37793503e+04 1.13575321e+05 | -3.13255638e+05 9.37793503e+04 1.13575321e+05 39 1.63454878e+05 7.89892335e+04 7.00878494e+04 | 1.63454878e+05 7.89892335e+04 7.00878494e+04 40 -1.36776133e+04 -1.21283770e+04 -1.10695890e+04 | -1.36776133e+04 -1.21283770e+04 -1.10695890e+04 41 2.96358268e+04 3.07654196e+03 -1.02751515e+04 | 2.96358268e+04 3.07654196e+03 -1.02751515e+04 42 -5.96537285e+06 -1.11973545e+07 -1.36501104e+07 | -5.96537285e+06 -1.11973545e+07 -1.36501104e+07 43 5.96936293e+06 1.11937853e+07 1.36482971e+07 | 5.96936293e+06 1.11937853e+07 1.36482971e+07 44 -6.64595856e+03 -1.66342660e+04 -8.30599315e+03 | -6.64595856e+03 -1.66342660e+04 -8.30599315e+03 45 1.38234726e+04 1.33628208e+04 1.32738455e+04 | 1.38234726e+04 1.33628208e+04 1.32738455e+04 46 -2.02820101e+03 2.95033964e+04 -1.60116174e+04 | -2.02820101e+03 2.95033964e+04 -1.60116174e+04 47 4.75777803e+02 2.57573672e+02 6.83175459e+02 | 4.75777803e+02 2.57573672e+02 6.83175459e+02 48 1.21452161e+07 -1.57598309e+08 -1.03518240e+08 | 1.21452161e+07 -1.57598309e+08 -1.03518240e+08 49 -1.21454456e+07 1.57597448e+08 1.03517423e+08 | -1.21454456e+07 1.57597448e+08 1.03517423e+08 50 -8.45004461e+04 1.27624307e+05 4.52949082e+04 | -8.45004461e+04 1.27624307e+05 4.52949082e+04 51 1.07072583e+03 7.21710122e+03 1.14593114e+04 | 1.07072583e+03 7.21710122e+03 1.14593114e+04 52 8.08729524e+03 1.52296014e+04 -3.29949865e+03 | 8.08729524e+03 1.52296014e+04 -3.29949865e+03 53 7.16776332e+02 8.10015577e+02 1.10708771e+03 | 7.16776332e+02 8.10015577e+02 1.10708771e+03 54 -2.34050918e+06 -1.52178608e+08 -5.87128165e+08 | -2.34050918e+06 -1.52178608e+08 -5.87128165e+08 55 2.34031019e+06 1.52179236e+08 5.87129222e+08 | 2.34031019e+06 1.52179236e+08 5.87129222e+08 56 2.43535099e+05 1.17088790e+06 -2.30488211e+06 | 2.43535099e+05 1.17088790e+06 -2.30488211e+06 57 -5.62364034e+05 6.40118950e+06 4.04634884e+05 | -5.62364034e+05 6.40118950e+06 4.04634884e+05 58 6.03752506e+03 4.84068446e+03 -2.85026853e+03 | 6.03752506e+03 4.84068446e+03 -2.85026853e+03 59 9.32193200e+02 1.71219590e+03 1.00232464e+03 | 9.32193200e+02 1.71219590e+03 1.00232464e+03 60 5.77715267e+05 -6.43194619e+06 -4.08581440e+05 | 5.77715267e+05 -6.43194619e+06 -4.08581440e+05 61 1.61664986e+03 1.84957394e+02 3.75867958e+03 | 1.61664986e+03 1.84957394e+02 3.75867958e+03 62 -1.43389380e+05 -6.33059674e+05 -6.97353440e+05 | -1.43389380e+05 -6.33059674e+05 -6.97353440e+05 63 1.17913596e+05 6.63761881e+05 7.07146280e+05 | 1.17913596e+05 6.63761881e+05 7.07146280e+05 ------------------------------------------------------------------------------------------------------------------------- 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 = [37, 59, 33, 6, 34, 54, 3, 20, 47, 10, 9, 38, 15, 17, 16, 12, 14, 13, 39, 35, 7, 55, 24, 46, 22, 28, 53, 56, 25, 31, 52, 29, 45, 2, 4, 19, 51, 0, 11, 18, 42, 61, 40, 50, 48, 32, 23, 8, 44, 60, 43, 36, 30, 26, 5, 21, 27, 62, 63, 1, 49, 41, 57, 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)) = 315470.321734 V(r_1,...,r_N) = 315470.321734 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 -3.92272567e+04 -3.15690427e+04 -4.91424125e+04 | -3.92272567e+04 -3.15690427e+04 -4.91424125e+04 1 3.78109454e+04 3.24726533e+04 4.52676598e+04 | 3.78109454e+04 3.24726533e+04 4.52676598e+04 2 2.78835846e+02 4.22159591e+02 -3.95361668e+02 | 2.78835846e+02 4.22159591e+02 -3.95361668e+02 3 -4.57388119e+03 -2.19308000e+03 1.02643728e+03 | -4.57388119e+03 -2.19308000e+03 1.02643728e+03 4 -3.16186770e+03 -6.70957397e+03 1.87852435e+03 | -3.16186770e+03 -6.70957397e+03 1.87852435e+03 5 4.98787548e+03 4.33120197e+03 1.71126419e+03 | 4.98787548e+03 4.33120197e+03 1.71126419e+03 6 -6.23965715e+02 4.99348814e+02 2.03719846e+02 | -6.23965715e+02 4.99348814e+02 2.03719846e+02 7 -2.17280171e+03 -3.04710405e+03 2.92613737e+02 | -2.17280171e+03 -3.04710405e+03 2.92613737e+02 8 -1.10786034e+01 -3.42888379e+01 -2.62200560e+00 | -1.10786034e+01 -3.42888379e+01 -2.62200560e+00 9 9.20905771e+01 -1.21545722e+03 5.06885998e+02 | 9.20905771e+01 -1.21545722e+03 5.06885998e+02 10 7.76543912e+01 1.06463272e+03 -5.74556545e+02 | 7.76543912e+01 1.06463272e+03 -5.74556545e+02 11 5.38353377e+03 -2.33209756e+03 -5.09318914e+03 | 5.38353377e+03 -2.33209756e+03 -5.09318914e+03 12 -3.03062335e+02 -3.15287974e+03 -2.36316816e+03 | -3.03062335e+02 -3.15287974e+03 -2.36316816e+03 13 3.20917416e+04 -6.39267973e+04 -1.40234069e+05 | 3.20917416e+04 -6.39267973e+04 -1.40234069e+05 14 -1.54706142e+01 8.35802561e+01 5.72883771e+01 | -1.54706142e+01 8.35802561e+01 5.72883771e+01 15 1.29533842e+05 -2.98241552e+04 -1.44109194e+05 | 1.29533842e+05 -2.98241552e+04 -1.44109194e+05 16 -2.51010173e+01 -2.41972060e+01 -2.00589039e+01 | -2.51010173e+01 -2.41972060e+01 -2.00589039e+01 17 -1.82992137e+05 -8.59094906e+05 3.48179331e+05 | -1.82992137e+05 -8.59094906e+05 3.48179331e+05 18 1.82674433e+05 8.59759038e+05 -3.49048231e+05 | 1.82674433e+05 8.59759038e+05 -3.49048231e+05 19 -1.52928988e+02 2.84938260e+02 -2.81782108e+02 | -1.52928988e+02 2.84938260e+02 -2.81782108e+02 20 2.59038615e+03 2.08163894e+03 -1.88250369e+03 | 2.59038615e+03 2.08163894e+03 -1.88250369e+03 21 -1.57722217e+04 -2.88991796e+04 1.19431823e+04 | -1.57722217e+04 -2.88991796e+04 1.19431823e+04 22 -3.91402827e+03 -1.12725264e+04 -5.75079179e+03 | -3.91402827e+03 -1.12725264e+04 -5.75079179e+03 23 3.81738985e+03 1.13192966e+04 5.86519968e+03 | 3.81738985e+03 1.13192966e+04 5.86519968e+03 24 -2.15007137e+05 -1.96584547e+05 -2.14568722e+05 | -2.15007137e+05 -1.96584547e+05 -2.14568722e+05 25 2.19271516e+05 1.98966553e+05 2.12840869e+05 | 2.19271516e+05 1.98966553e+05 2.12840869e+05 26 -7.44715777e+02 -6.31621865e+02 -7.61179299e+02 | -7.44715777e+02 -6.31621865e+02 -7.61179299e+02 27 8.25771937e+02 7.21567787e+02 6.90429588e+02 | 8.25771937e+02 7.21567787e+02 6.90429588e+02 28 4.83866037e+02 4.43826010e+03 -6.36271590e+03 | 4.83866037e+02 4.43826010e+03 -6.36271590e+03 29 2.39191564e+03 8.69025409e+02 1.60151599e+03 | 2.39191564e+03 8.69025409e+02 1.60151599e+03 30 1.88829739e+04 1.83983169e+04 -1.86419897e+04 | 1.88829739e+04 1.83983169e+04 -1.86419897e+04 31 1.21949274e+03 9.48035928e+02 9.57807460e+01 | 1.21949274e+03 9.48035928e+02 9.57807460e+01 32 -1.70072844e+03 -3.19581475e+03 -2.90332246e+03 | -1.70072844e+03 -3.19581475e+03 -2.90332246e+03 33 2.55338665e+03 2.69844363e+03 1.30857482e+03 | 2.55338665e+03 2.69844363e+03 1.30857482e+03 34 -1.18637786e+04 -1.68748365e+04 -1.23863112e+04 | -1.18637786e+04 -1.68748365e+04 -1.23863112e+04 35 1.36736348e+04 1.61374728e+04 1.19933768e+04 | 1.36736348e+04 1.61374728e+04 1.19933768e+04 36 -1.37133564e+03 -1.16298306e+03 -6.45488308e+02 | -1.37133564e+03 -1.16298306e+03 -6.45488308e+02 37 1.41476809e+03 9.89365535e+02 7.63705109e+02 | 1.41476809e+03 9.89365535e+02 7.63705109e+02 38 -1.68367492e+03 -2.46495695e+03 1.21518334e+03 | -1.68367492e+03 -2.46495695e+03 1.21518334e+03 39 -3.50839753e+01 2.96744320e+03 6.85447118e+02 | -3.50839753e+01 2.96744320e+03 6.85447118e+02 40 -5.63684268e+04 -4.70602144e+04 -8.88910275e+04 | -5.63684268e+04 -4.70602144e+04 -8.88910275e+04 41 5.59589196e+04 4.68334745e+04 8.81874829e+04 | 5.59589196e+04 4.68334745e+04 8.81874829e+04 42 -3.18075047e+04 6.70583133e+04 1.42588811e+05 | -3.18075047e+04 6.70583133e+04 1.42588811e+05 43 1.13197384e+03 -7.80974152e+02 -5.57001129e+02 | 1.13197384e+03 -7.80974152e+02 -5.57001129e+02 44 -3.30328276e+03 -5.80673159e+04 -4.19055404e+04 | -3.30328276e+03 -5.80673159e+04 -4.19055404e+04 45 4.21592409e+03 5.76076105e+04 4.23747397e+04 | 4.21592409e+03 5.76076105e+04 4.23747397e+04 46 -4.56945908e+02 6.62371019e+02 2.52742328e+02 | -4.56945908e+02 6.62371019e+02 2.52742328e+02 47 -1.09400217e+05 -4.00452177e+05 5.02844414e+05 | -1.09400217e+05 -4.00452177e+05 5.02844414e+05 48 -1.70555167e+03 4.66533560e+02 1.31617792e+03 | -1.70555167e+03 4.66533560e+02 1.31617792e+03 49 1.52056398e+02 5.36074868e+02 7.23592241e+01 | 1.52056398e+02 5.36074868e+02 7.23592241e+01 50 -4.16578707e+03 8.75335291e+03 6.19413370e+03 | -4.16578707e+03 8.75335291e+03 6.19413370e+03 51 -3.56817129e+02 1.02841658e+03 5.06757482e+02 | -3.56817129e+02 1.02841658e+03 5.06757482e+02 52 -3.17843339e+02 4.05975813e+02 1.38495976e+03 | -3.17843339e+02 4.05975813e+02 1.38495976e+03 53 3.10209043e+02 2.14378418e+02 3.96411440e+02 | 3.10209043e+02 2.14378418e+02 3.96411440e+02 54 -1.89898584e+02 8.28241028e+01 -2.06964963e+02 | -1.89898584e+02 8.28241028e+01 -2.06964963e+02 55 1.21394646e+02 3.96261400e+01 2.19143735e+02 | 1.21394646e+02 3.96261400e+01 2.19143735e+02 56 -1.44363858e+05 1.52660269e+04 1.45928555e+05 | -1.44363858e+05 1.52660269e+04 1.45928555e+05 57 -1.90395563e+04 -1.50075882e+04 4.77244917e+04 | -1.90395563e+04 -1.50075882e+04 4.77244917e+04 58 2.42649785e+04 2.83624084e+04 -4.23519992e+04 | 2.42649785e+04 2.83624084e+04 -4.23519992e+04 59 1.99038514e+02 1.64659175e+02 9.06163267e+01 | 1.99038514e+02 1.64659175e+02 9.06163267e+01 60 1.07280393e+05 3.96909851e+05 -5.00575091e+05 | 1.07280393e+05 3.96909851e+05 -5.00575091e+05 61 2.77054377e+03 2.25202126e+03 1.25695249e+03 | 2.77054377e+03 2.25202126e+03 1.25695249e+03 62 3.66761633e+02 -5.09459330e+02 1.96689546e+02 | 3.66761633e+02 -5.09459330e+02 1.96689546e+02 63 -3.02341707e-01 -9.11630006e+00 -7.13526898e+00 | -3.02341707e-01 -9.11630006e+00 -7.13526898e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [22, 34, 25, 55, 57, 50, 53, 30, 21, 29, 43, 31, 18, 26, 15, 14, 49, 59, 12, 40, 23, 8, 0, 20, 62, 2, 13, 39, 42, 9, 7, 11, 54, 36, 1, 61, 33, 60, 41, 27, 19, 38, 28, 10, 56, 46, 45, 52, 58, 16, 5, 63, 47, 6, 32, 3, 44, 4, 48, 17, 37, 35, 24, 51] 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)) = 69968.2268013 V(r_1,...,r_N) = 69968.2268013 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 -3.32917275e+01 -2.80205191e+01 -4.74112515e+01 | -3.32917275e+01 -2.80205191e+01 -4.74112515e+01 1 -1.52864101e+05 1.70550246e+05 -1.64896121e+05 | -1.52864101e+05 1.70550246e+05 -1.64896121e+05 2 -5.54216327e+03 -2.97515907e+03 -1.41982077e+04 | -5.54216327e+03 -2.97515907e+03 -1.41982077e+04 3 5.37405406e+03 1.33013867e+03 1.32361034e+04 | 5.37405406e+03 1.33013867e+03 1.32361034e+04 4 1.52911353e+05 -1.70511790e+05 1.64943799e+05 | 1.52911353e+05 -1.70511790e+05 1.64943799e+05 5 -7.39016876e+01 -2.35751764e+02 -2.63795508e+01 | -7.39016876e+01 -2.35751764e+02 -2.63795508e+01 6 -4.10886963e+02 -4.62481417e+02 -1.26807613e+02 | -4.10886963e+02 -4.62481417e+02 -1.26807613e+02 7 1.83758140e+02 5.45127942e+02 -1.00357650e+01 | 1.83758140e+02 5.45127942e+02 -1.00357650e+01 8 1.76545052e+00 3.78349312e+00 5.68423572e+00 | 1.76545052e+00 3.78349312e+00 5.68423572e+00 9 -2.76723675e+03 1.03323590e+04 -4.29698111e+03 | -2.76723675e+03 1.03323590e+04 -4.29698111e+03 10 -4.24403161e+02 -3.51366499e+02 -1.24516980e+03 | -4.24403161e+02 -3.51366499e+02 -1.24516980e+03 11 2.12480246e+03 -1.89667011e+03 1.26031133e+03 | 2.12480246e+03 -1.89667011e+03 1.26031133e+03 12 -1.99280929e+03 -1.25517623e+04 2.31910890e+03 | -1.99280929e+03 -1.25517623e+04 2.31910890e+03 13 4.71317099e+03 2.16896464e+03 2.03290940e+03 | 4.71317099e+03 2.16896464e+03 2.03290940e+03 14 -4.08864893e+04 -3.95602039e+04 -1.29991706e+04 | -4.08864893e+04 -3.95602039e+04 -1.29991706e+04 15 3.40819614e+04 3.56742031e+04 2.19183335e+04 | 3.40819614e+04 3.56742031e+04 2.19183335e+04 16 -1.67033371e+04 -1.83679469e+04 -2.18973505e+04 | -1.67033371e+04 -1.83679469e+04 -2.18973505e+04 17 1.66150952e+04 1.84159412e+04 2.17746161e+04 | 1.66150952e+04 1.84159412e+04 2.17746161e+04 18 -1.27425596e+03 -1.34566044e+03 -1.39944689e+03 | -1.27425596e+03 -1.34566044e+03 -1.39944689e+03 19 1.27978110e+03 1.33404416e+03 1.40762454e+03 | 1.27978110e+03 1.33404416e+03 1.40762454e+03 20 -3.32649259e+02 1.36732396e+03 1.40079857e+03 | -3.32649259e+02 1.36732396e+03 1.40079857e+03 21 7.85838528e+03 -4.13561190e+03 -1.71729304e+03 | 7.85838528e+03 -4.13561190e+03 -1.71729304e+03 22 -1.07181392e+02 -9.24667901e+01 -6.18852967e+01 | -1.07181392e+02 -9.24667901e+01 -6.18852967e+01 23 -1.48483154e+03 7.72961387e+02 -1.42638881e+03 | -1.48483154e+03 7.72961387e+02 -1.42638881e+03 24 6.33245828e+02 2.21107171e+02 -3.01669752e+02 | 6.33245828e+02 2.21107171e+02 -3.01669752e+02 25 -4.43279278e+03 -6.99314279e+03 6.08439477e+03 | -4.43279278e+03 -6.99314279e+03 6.08439477e+03 26 4.90677767e+03 6.52131045e+03 -7.73742770e+03 | 4.90677767e+03 6.52131045e+03 -7.73742770e+03 27 -6.20922950e+00 -5.23138662e+00 1.94469976e+00 | -6.20922950e+00 -5.23138662e+00 1.94469976e+00 28 4.93542202e+03 6.79291118e+03 -9.62116305e+03 | 4.93542202e+03 6.79291118e+03 -9.62116305e+03 29 1.17396677e+02 -5.62334698e+01 -1.55698614e+02 | 1.17396677e+02 -5.62334698e+01 -1.55698614e+02 30 -3.35383617e+03 -9.64406019e+03 -3.92052650e+03 | -3.35383617e+03 -9.64406019e+03 -3.92052650e+03 31 2.86028187e+03 1.01371923e+04 5.56649507e+03 | 2.86028187e+03 1.01371923e+04 5.56649507e+03 32 5.94326953e+00 6.16441817e+00 -1.27811138e+00 | 5.94326953e+00 6.16441817e+00 -1.27811138e+00 33 -1.30276226e+03 1.14936304e+04 -7.29632070e+03 | -1.30276226e+03 1.14936304e+04 -7.29632070e+03 34 4.00203525e+01 -3.18447178e+01 -4.07778450e+01 | 4.00203525e+01 -3.18447178e+01 -4.07778450e+01 35 -3.33007696e+02 -2.66923868e+02 1.64995308e+02 | -3.33007696e+02 -2.66923868e+02 1.64995308e+02 36 1.26988541e+03 -1.15457307e+04 7.41939905e+03 | 1.26988541e+03 -1.15457307e+04 7.41939905e+03 37 -4.89690985e+00 -5.31927171e+00 2.40147507e+00 | -4.89690985e+00 -5.31927171e+00 2.40147507e+00 38 -6.14748292e+01 -5.03263855e+01 -2.93059968e+01 | -6.14748292e+01 -5.03263855e+01 -2.93059968e+01 39 5.68893132e+01 3.76140599e+01 4.95180623e+01 | 5.68893132e+01 3.76140599e+01 4.95180623e+01 40 -1.58956502e+02 -1.83665807e+02 -2.46210064e+02 | -1.58956502e+02 -1.83665807e+02 -2.46210064e+02 41 1.65213487e+02 1.20079038e+02 1.11022537e+02 | 1.65213487e+02 1.20079038e+02 1.11022537e+02 42 3.24896725e+02 -5.63103087e+02 3.45949204e+02 | 3.24896725e+02 -5.63103087e+02 3.45949204e+02 43 1.36399490e+04 -9.99800849e+03 -2.38805962e+04 | 1.36399490e+04 -9.99800849e+03 -2.38805962e+04 44 -5.35858469e+02 -1.03175765e+03 -8.21469410e+02 | -5.35858469e+02 -1.03175765e+03 -8.21469410e+02 45 6.13465120e+02 9.55433056e+02 8.65791329e+02 | 6.13465120e+02 9.55433056e+02 8.65791329e+02 46 -9.16779032e+03 -1.08024597e+04 -1.29052989e+04 | -9.16779032e+03 -1.08024597e+04 -1.29052989e+04 47 9.10710093e+03 1.09523471e+04 1.30090803e+04 | 9.10710093e+03 1.09523471e+04 1.30090803e+04 48 -3.96530711e+04 -2.46729449e+04 -2.93838815e+04 | -3.96530711e+04 -2.46729449e+04 -2.93838815e+04 49 3.43527511e+04 2.87264062e+04 2.51577679e+04 | 3.43527511e+04 2.87264062e+04 2.51577679e+04 50 -6.28596886e+03 3.51026216e+03 3.06061895e+03 | -6.28596886e+03 3.51026216e+03 3.06061895e+03 51 6.78419794e+01 6.00229423e+01 9.48163972e+01 | 6.78419794e+01 6.00229423e+01 9.48163972e+01 52 5.26150279e+03 -4.15934953e+03 4.26411057e+03 | 5.26150279e+03 -4.15934953e+03 4.26411057e+03 53 -6.63737117e+01 -9.18575084e+01 9.08844074e+01 | -6.63737117e+01 -9.18575084e+01 9.08844074e+01 54 -2.85786923e+01 -6.37082294e+01 -3.23187088e+01 | -2.85786923e+01 -6.37082294e+01 -3.23187088e+01 55 3.12383262e+01 6.19305776e+01 3.18875357e+01 | 3.12383262e+01 6.19305776e+01 3.18875357e+01 56 -9.66456730e+02 -7.08709371e+02 -3.24825070e+02 | -9.66456730e+02 -7.08709371e+02 -3.24825070e+02 57 -1.55031942e+03 -6.24922005e+03 -8.03752558e+02 | -1.55031942e+03 -6.24922005e+03 -8.03752558e+02 58 4.92164753e+02 7.92472598e+03 -9.04591895e+02 | 4.92164753e+02 7.92472598e+03 -9.04591895e+02 59 1.09458072e+03 1.28188469e+03 4.13196820e+02 | 1.09458072e+03 1.28188469e+03 4.13196820e+02 60 -1.23990148e+04 8.15328078e+03 2.57604779e+04 | -1.23990148e+04 8.15328078e+03 2.57604779e+04 61 2.71778824e+01 9.99889619e+01 6.28473449e+01 | 2.71778824e+01 9.99889619e+01 6.28473449e+01 62 -5.29821953e+00 1.63622256e+00 -1.29885310e+02 | -5.29821953e+00 1.63622256e+00 -1.29885310e+02 63 6.23321108e+01 8.54670235e+01 2.87573983e+01 | 6.23321108e+01 8.54670235e+01 2.87573983e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [20, 19, 3, 2, 31, 18, 54, 45, 13, 36, 46, 57, 32, 8, 47, 24, 37, 43, 5, 1, 0, 23, 42, 21, 15, 63, 61, 33, 62, 40, 56, 4, 12, 27, 44, 58, 9, 16, 50, 55, 29, 53, 22, 17, 34, 7, 10, 14, 59, 60, 38, 52, 51, 41, 6, 39, 30, 11, 35, 48, 49, 26, 28, 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)) = 42120354.9918 V(r_1,...,r_N) = 42120354.9918 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 -7.58670234e+06 -2.91480120e+06 -9.58510430e+06 | -7.58670234e+06 -2.91480120e+06 -9.58510430e+06 1 9.57381618e+06 5.65100006e+05 7.05242811e+06 | 9.57381618e+06 5.65100006e+05 7.05242811e+06 2 -1.12224856e+04 -1.30370896e+05 -2.17537914e+05 | -1.12224856e+04 -1.30370896e+05 -2.17537914e+05 3 7.28704177e+04 -1.39124918e+05 8.75199182e+04 | 7.28704177e+04 -1.39124918e+05 8.75199182e+04 4 1.15997655e+04 -3.86943955e+03 4.62093975e+02 | 1.15997655e+04 -3.86943955e+03 4.62093975e+02 5 -3.22769239e+07 -3.01484549e+07 2.14669716e+07 | -3.22769239e+07 -3.01484549e+07 2.14669716e+07 6 -1.99739339e+06 2.35233140e+06 2.52543103e+06 | -1.99739339e+06 2.35233140e+06 2.52543103e+06 7 -1.32136731e+05 -3.41670006e+04 1.12646584e+05 | -1.32136731e+05 -3.41670006e+04 1.12646584e+05 8 -2.35904539e+03 -3.29545138e+03 -2.59474924e+03 | -2.35904539e+03 -3.29545138e+03 -2.59474924e+03 9 -1.91499581e+02 -2.13901522e+03 1.53119927e+03 | -1.91499581e+02 -2.13901522e+03 1.53119927e+03 10 -8.29730011e+04 -7.61690159e+04 -4.27099372e+04 | -8.29730011e+04 -7.61690159e+04 -4.27099372e+04 11 8.53940548e+04 8.12880558e+04 3.37879558e+04 | 8.53940548e+04 8.12880558e+04 3.37879558e+04 12 1.37751090e+02 -6.91698540e+03 -7.42230715e+03 | 1.37751090e+02 -6.91698540e+03 -7.42230715e+03 13 4.69933741e+05 -1.11194600e+06 -4.18824238e+05 | 4.69933741e+05 -1.11194600e+06 -4.18824238e+05 14 1.41498218e+07 8.74726943e+06 -5.53110466e+07 | 1.41498218e+07 8.74726943e+06 -5.53110466e+07 15 1.81435623e+07 2.13985268e+07 3.38083860e+07 | 1.81435623e+07 2.13985268e+07 3.38083860e+07 16 -7.24104950e+02 -6.55112622e+02 -2.80364117e+02 | -7.24104950e+02 -6.55112622e+02 -2.80364117e+02 17 -1.07666295e+08 -5.08822639e+07 6.89365285e+07 | -1.07666295e+08 -5.08822639e+07 6.89365285e+07 18 1.07645921e+08 5.08650491e+07 -6.89405382e+07 | 1.07645921e+08 5.08650491e+07 -6.89405382e+07 19 1.59137455e+04 2.34747977e+04 -4.66059389e+03 | 1.59137455e+04 2.34747977e+04 -4.66059389e+03 20 5.00589522e+04 2.77592677e+05 1.24627659e+04 | 5.00589522e+04 2.77592677e+05 1.24627659e+04 21 -1.34976030e+05 1.66573809e+05 -2.05087725e+05 | -1.34976030e+05 1.66573809e+05 -2.05087725e+05 22 -7.56716451e+05 -4.54494061e+05 3.26839697e+04 | -7.56716451e+05 -4.54494061e+05 3.26839697e+04 23 7.54999897e+05 4.56877179e+05 -3.46478763e+04 | 7.54999897e+05 4.56877179e+05 -3.46478763e+04 24 7.91584247e+03 1.19272102e+04 -1.11944443e+04 | 7.91584247e+03 1.19272102e+04 -1.11944443e+04 25 -1.36667018e+06 -1.16316609e+06 4.84754697e+05 | -1.36667018e+06 -1.16316609e+06 4.84754697e+05 26 1.35957740e+06 1.08344914e+06 -5.61971840e+05 | 1.35957740e+06 1.08344914e+06 -5.61971840e+05 27 4.58827516e+04 3.36665441e+04 1.67887848e+04 | 4.58827516e+04 3.36665441e+04 1.67887848e+04 28 -7.29446354e+03 -4.67045267e+04 -4.06651665e+03 | -7.29446354e+03 -4.67045267e+04 -4.06651665e+03 29 1.05514434e+04 4.51750643e+04 8.36659938e+03 | 1.05514434e+04 4.51750643e+04 8.36659938e+03 30 -3.19008621e+05 -7.58874605e+04 -7.96386604e+04 | -3.19008621e+05 -7.58874605e+04 -7.96386604e+04 31 5.70543128e+05 8.30688562e+05 -7.48782075e+05 | 5.70543128e+05 8.30688562e+05 -7.48782075e+05 32 -4.23771236e+03 -1.25199630e+03 4.87631638e+03 | -4.23771236e+03 -1.25199630e+03 4.87631638e+03 33 3.53130691e+05 -1.66969145e+05 -9.61289830e+05 | 3.53130691e+05 -1.66969145e+05 -9.61289830e+05 34 -3.76005659e+04 1.32251660e+02 -1.36910063e+03 | -3.76005659e+04 1.32251660e+02 -1.36910063e+03 35 -3.39431648e+06 1.13458831e+07 -2.74236228e+06 | -3.39431648e+06 1.13458831e+07 -2.74236228e+06 36 5.82924696e+05 -4.96800705e+05 2.54366242e+05 | 5.82924696e+05 -4.96800705e+05 2.54366242e+05 37 2.91024876e+02 9.49948330e+02 5.09331393e+03 | 2.91024876e+02 9.49948330e+02 5.09331393e+03 38 -9.38768894e+05 6.60731646e+05 7.06523446e+05 | -9.38768894e+05 6.60731646e+05 7.06523446e+05 39 -6.71761584e+04 -8.01710449e+04 7.51052363e+04 | -6.71761584e+04 -8.01710449e+04 7.51052363e+04 40 -1.69111026e+04 -4.05960090e+04 -3.26456449e+04 | -1.69111026e+04 -4.05960090e+04 -3.26456449e+04 41 6.05543541e+04 1.19441985e+04 -2.96030928e+04 | 6.05543541e+04 1.19441985e+04 -2.96030928e+04 42 -4.60460432e+05 1.11294197e+06 4.30685538e+05 | -4.60460432e+05 1.11294197e+06 4.30685538e+05 43 3.37404938e+03 8.11467671e+01 -1.76853664e+03 | 3.37404938e+03 8.11467671e+01 -1.76853664e+03 44 -1.68532766e+04 -1.03767431e+05 6.02793046e+04 | -1.68532766e+04 -1.03767431e+05 6.02793046e+04 45 6.17321979e+04 5.54388412e+04 2.42224291e+04 | 6.17321979e+04 5.54388412e+04 2.42224291e+04 46 3.33031456e+06 -1.12820945e+07 2.75541011e+06 | 3.33031456e+06 -1.12820945e+07 2.75541011e+06 47 -2.50025092e+06 -1.16663092e+06 2.40121241e+06 | -2.50025092e+06 -1.16663092e+06 2.40121241e+06 48 -2.21729308e+05 -1.08461318e+05 -1.51735402e+04 | -2.21729308e+05 -1.08461318e+05 -1.51735402e+04 49 2.13047941e+05 1.02197637e+05 1.84453199e+04 | 2.13047941e+05 1.02197637e+05 1.84453199e+04 50 -2.43267483e+04 -1.27830275e+04 -1.70266959e+04 | -2.43267483e+04 -1.27830275e+04 -1.70266959e+04 51 -4.98928845e+05 1.37891666e+06 -1.16925230e+06 | -4.98928845e+05 1.37891666e+06 -1.16925230e+06 52 -5.17705117e+07 -8.01257919e+07 -8.37499872e+07 | -5.17705117e+07 -8.01257919e+07 -8.37499872e+07 53 5.18285796e+07 8.01981163e+07 8.36944446e+07 | 5.18285796e+07 8.01981163e+07 8.36944446e+07 54 -1.56216426e+07 -5.61277704e+06 -1.19227625e+07 | -1.56216426e+07 -5.61277704e+06 -1.19227625e+07 55 1.56212537e+07 5.61314315e+06 1.19228999e+07 | 1.56212537e+07 5.61314315e+06 1.19228999e+07 56 1.50396827e+05 -1.56314359e+05 2.03461127e+05 | 1.50396827e+05 -1.56314359e+05 2.03461127e+05 57 -2.49537604e+03 -2.67489783e+04 -1.28356619e+04 | -2.49537604e+03 -2.67489783e+04 -1.28356619e+04 58 -2.83462895e+05 -6.98741481e+05 8.75325748e+05 | -2.83462895e+05 -6.98741481e+05 8.75325748e+05 59 3.43263555e+03 1.61034580e+03 -2.25437948e+03 | 3.43263555e+03 1.61034580e+03 -2.25437948e+03 60 2.49276378e+06 1.16284563e+06 -2.40058185e+06 | 2.49276378e+06 1.16284563e+06 -2.40058185e+06 61 5.31548135e+03 3.54214648e+03 3.43036048e+03 | 5.31548135e+03 3.54214648e+03 3.43036048e+03 62 5.24235384e+05 -1.33378923e+06 1.18613350e+06 | 5.24235384e+05 -1.33378923e+06 1.18613350e+06 63 1.41334104e+03 2.06503733e+04 3.23563146e+04 | 1.41334104e+03 2.06503733e+04 3.23563146e+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 = [26, 36, 56, 41, 51, 13, 34, 29, 31, 20, 45, 53, 42, 5, 62, 60, 24, 39, 33, 21, 9, 19, 43, 48, 16, 47, 0, 28, 27, 7, 63, 8, 44, 18, 6, 58, 1, 54, 55, 17, 52, 3, 12, 22, 32, 10, 49, 25, 23, 46, 57, 4, 40, 11, 37, 38, 2, 50, 35, 61, 15, 59, 14, 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)) = 292801.821717 V(r_1,...,r_N) = 292801.821717 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 -8.99324269e+02 -1.84110144e+02 -6.93251219e+02 | -8.99324269e+02 -1.84110144e+02 -6.93251219e+02 1 -1.13177847e+03 -9.62982821e+02 3.02075009e+03 | -1.13177847e+03 -9.62982821e+02 3.02075009e+03 2 2.05592489e+03 1.17014216e+03 -2.48219352e+03 | 2.05592489e+03 1.17014216e+03 -2.48219352e+03 3 -3.70964218e+03 -3.64050167e+03 -1.63071649e+02 | -3.70964218e+03 -3.64050167e+03 -1.63071649e+02 4 -1.74138859e+04 -1.25069008e+04 -1.12665590e+04 | -1.74138859e+04 -1.25069008e+04 -1.12665590e+04 5 1.73999264e+04 1.22244523e+04 1.12680805e+04 | 1.73999264e+04 1.22244523e+04 1.12680805e+04 6 -2.59312933e+02 -1.20355522e+02 -1.11490728e+02 | -2.59312933e+02 -1.20355522e+02 -1.11490728e+02 7 1.07774411e+04 -6.88622526e+03 -1.14884972e+04 | 1.07774411e+04 -6.88622526e+03 -1.14884972e+04 8 9.49384499e+00 -2.61842620e+01 -1.15906870e+00 | 9.49384499e+00 -2.61842620e+01 -1.15906870e+00 9 -2.81246445e+05 3.36275270e+05 -4.10270382e+05 | -2.81246445e+05 3.36275270e+05 -4.10270382e+05 10 -8.14756882e+03 -4.42140295e+03 -4.92457801e+03 | -8.14756882e+03 -4.42140295e+03 -4.92457801e+03 11 8.14837996e+03 4.43879019e+03 4.91541964e+03 | 8.14837996e+03 4.43879019e+03 4.91541964e+03 12 2.81966300e+05 -3.37173352e+05 4.09975012e+05 | 2.81966300e+05 -3.37173352e+05 4.09975012e+05 13 5.44149566e+05 -3.03174039e+05 -4.29996588e+05 | 5.44149566e+05 -3.03174039e+05 -4.29996588e+05 14 -7.52667517e+02 8.26682855e+02 2.26804419e+02 | -7.52667517e+02 8.26682855e+02 2.26804419e+02 15 4.52798477e+04 -6.02000134e+04 -2.02993939e+04 | 4.52798477e+04 -6.02000134e+04 -2.02993939e+04 16 -9.13400136e+01 -2.46061881e+02 -1.25066373e+02 | -9.13400136e+01 -2.46061881e+02 -1.25066373e+02 17 -1.51576444e+05 -1.16338796e+05 5.22218729e+04 | -1.51576444e+05 -1.16338796e+05 5.22218729e+04 18 1.49458066e+05 1.15946486e+05 -5.36021201e+04 | 1.49458066e+05 1.15946486e+05 -5.36021201e+04 19 -1.31072905e+05 8.24726368e+04 -9.13073280e+04 | -1.31072905e+05 8.24726368e+04 -9.13073280e+04 20 -1.56444168e+02 9.00526922e+01 2.11743245e+02 | -1.56444168e+02 9.00526922e+01 2.11743245e+02 21 -1.06097129e+03 -1.64986586e+03 2.17249161e+03 | -1.06097129e+03 -1.64986586e+03 2.17249161e+03 22 -1.45846130e+02 4.70914630e+01 3.15985542e+01 | -1.45846130e+02 4.70914630e+01 3.15985542e+01 23 -5.03198909e+04 1.39795886e+04 -9.32733709e+04 | -5.03198909e+04 1.39795886e+04 -9.32733709e+04 24 -8.37492342e+04 -1.28023432e+05 -1.03176082e+04 | -8.37492342e+04 -1.28023432e+05 -1.03176082e+04 25 8.59082389e+04 1.30584758e+05 1.03257933e+04 | 8.59082389e+04 1.30584758e+05 1.03257933e+04 26 -2.06508928e+04 -1.43997123e+04 -2.77366789e+04 | -2.06508928e+04 -1.43997123e+04 -2.77366789e+04 27 2.25593492e+04 1.52459498e+04 2.75203554e+04 | 2.25593492e+04 1.52459498e+04 2.75203554e+04 28 -3.84016201e+03 -1.89325404e+03 -3.04768767e+03 | -3.84016201e+03 -1.89325404e+03 -3.04768767e+03 29 4.22476077e+03 1.84587005e+03 2.66131620e+03 | 4.22476077e+03 1.84587005e+03 2.66131620e+03 30 1.34528298e+05 -8.03013448e+04 9.04332401e+04 | 1.34528298e+05 -8.03013448e+04 9.04332401e+04 31 -8.67060562e+01 2.05349444e+02 -1.51498119e+02 | -8.67060562e+01 2.05349444e+02 -1.51498119e+02 32 -1.64837355e+00 5.51081889e-01 -3.32779177e+00 | -1.64837355e+00 5.51081889e-01 -3.32779177e+00 33 -1.00723569e+04 1.03853198e+04 -1.44701519e+04 | -1.00723569e+04 1.03853198e+04 -1.44701519e+04 34 4.05709259e+02 -2.23114775e+02 1.31463449e+02 | 4.05709259e+02 -2.23114775e+02 1.31463449e+02 35 -7.76048510e+03 6.03903263e+03 -4.18227035e+03 | -7.76048510e+03 6.03903263e+03 -4.18227035e+03 36 2.12713459e+03 -6.52860552e+04 -3.16932826e+04 | 2.12713459e+03 -6.52860552e+04 -3.16932826e+04 37 8.34417172e+03 5.45856506e+04 4.60822810e+04 | 8.34417172e+03 5.45856506e+04 4.60822810e+04 38 -4.65088551e+02 2.17003339e+02 -4.34027804e+01 | -4.65088551e+02 2.17003339e+02 -4.34027804e+01 39 6.19859406e+01 7.82117920e+01 1.45165274e+02 | 6.19859406e+01 7.82117920e+01 1.45165274e+02 40 5.08146454e+01 -1.75646452e+01 2.81717185e+01 | 5.08146454e+01 -1.75646452e+01 2.81717185e+01 41 4.41646297e+03 -3.01743673e+03 -2.68702091e+03 | 4.41646297e+03 -3.01743673e+03 -2.68702091e+03 42 -5.42669525e+05 3.02775162e+05 4.29449601e+05 | -5.42669525e+05 3.02775162e+05 4.29449601e+05 43 1.83742755e+01 2.68917118e+01 3.29594862e+01 | 1.83742755e+01 2.68917118e+01 3.29594862e+01 44 -2.78566532e+01 -5.65016346e+01 -6.39354950e+00 | -2.78566532e+01 -5.65016346e+01 -6.39354950e+00 45 3.27143089e+01 3.33259847e+01 2.61315179e+01 | 3.27143089e+01 3.33259847e+01 2.61315179e+01 46 2.46911307e+03 -3.47943752e+03 7.55133218e+03 | 2.46911307e+03 -3.47943752e+03 7.55133218e+03 47 -2.27687326e+03 -2.18829093e+03 1.87559619e+03 | -2.27687326e+03 -2.18829093e+03 1.87559619e+03 48 -4.63248624e+04 -7.13595767e+04 -5.38223776e+04 | -4.63248624e+04 -7.13595767e+04 -5.38223776e+04 49 3.46182096e+04 7.88448375e+04 6.48240158e+04 | 3.46182096e+04 7.88448375e+04 6.48240158e+04 50 4.53001025e+04 -1.59357431e+04 9.16508217e+04 | 4.53001025e+04 -1.59357431e+04 9.16508217e+04 51 4.67920214e+03 3.16825836e+03 9.78510596e+02 | 4.67920214e+03 3.16825836e+03 9.78510596e+02 52 2.81323762e+02 -2.01505313e+02 4.62740279e+02 | 2.81323762e+02 -2.01505313e+02 4.62740279e+02 53 3.95957462e+03 -4.77429459e+04 9.67261673e+04 | 3.95957462e+03 -4.77429459e+04 9.67261673e+04 54 -1.00623456e+03 -1.17147534e+03 -8.58104235e+02 | -1.00623456e+03 -1.17147534e+03 -8.58104235e+02 55 1.00039082e+03 1.18688015e+03 8.74948232e+02 | 1.00039082e+03 1.18688015e+03 8.74948232e+02 56 -4.64020871e+04 5.98437585e+04 1.93884857e+04 | -4.64020871e+04 5.98437585e+04 1.93884857e+04 57 -1.89978368e+04 -1.47080798e+04 5.59107373e+03 | -1.89978368e+04 -1.47080798e+04 5.59107373e+03 58 1.90661396e+04 1.55257917e+04 -4.86039755e+03 | 1.90661396e+04 1.55257917e+04 -4.86039755e+03 59 7.26467196e+01 7.61401001e+01 -5.36515933e+00 | 7.26467196e+01 7.61401001e+01 -5.36515933e+00 60 2.47603525e+03 2.27963133e+03 -1.33115687e+03 | 2.47603525e+03 2.27963133e+03 -1.33115687e+03 61 9.26400630e+01 4.18442685e+01 8.33951715e+01 | 9.26400630e+01 4.18442685e+01 8.33951715e+01 62 -3.61088526e+03 4.70697370e+04 -9.56645199e+04 | -3.61088526e+03 4.70697370e+04 -9.56645199e+04 63 -1.11362644e+01 5.11409445e+00 -1.04348467e+00 | -1.11362644e+01 5.11409445e+00 -1.04348467e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [57, 42, 28, 55, 10, 41, 24, 37, 43, 38, 4, 19, 13, 12, 15, 14, 31, 56, 44, 11, 32, 47, 29, 58, 6, 26, 25, 46, 2, 22, 51, 16, 20, 60, 48, 63, 52, 7, 9, 61, 49, 5, 1, 8, 18, 54, 27, 21, 34, 40, 62, 30, 36, 59, 45, 3, 17, 0, 23, 53, 33, 39, 50, 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)) = 125193.870521 V(r_1,...,r_N) = 125193.870521 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 -2.10855164e+02 -4.46089677e+02 -3.77260689e+02 | -2.10855164e+02 -4.46089677e+02 -3.77260689e+02 1 9.36259538e+02 -8.97784265e+02 -9.28318455e+02 | 9.36259538e+02 -8.97784265e+02 -9.28318455e+02 2 1.83343082e+01 7.55615241e+00 -1.10783541e+01 | 1.83343082e+01 7.55615241e+00 -1.10783541e+01 3 5.20446879e+01 1.43685775e+01 -1.17338513e+02 | 5.20446879e+01 1.43685775e+01 -1.17338513e+02 4 -4.07401757e+01 -3.92157920e+01 -5.38519457e+01 | -4.07401757e+01 -3.92157920e+01 -5.38519457e+01 5 2.32061808e+01 3.93233986e+01 4.40739586e+01 | 2.32061808e+01 3.93233986e+01 4.40739586e+01 6 -1.22180981e+03 1.05455004e+03 8.76016485e+02 | -1.22180981e+03 1.05455004e+03 8.76016485e+02 7 1.57068965e+02 1.10589273e+02 4.48483396e+02 | 1.57068965e+02 1.10589273e+02 4.48483396e+02 8 -4.63002535e+03 -6.90386578e+03 -6.13985149e+03 | -4.63002535e+03 -6.90386578e+03 -6.13985149e+03 9 4.49688810e+03 6.94109142e+03 5.81188549e+03 | 4.49688810e+03 6.94109142e+03 5.81188549e+03 10 -1.28766263e+02 -2.19714350e+02 -1.62015334e+02 | -1.28766263e+02 -2.19714350e+02 -1.62015334e+02 11 1.44835503e+02 2.29704045e+02 1.50725660e+02 | 1.44835503e+02 2.29704045e+02 1.50725660e+02 12 -2.28188314e+03 -1.14319108e+03 -1.08601510e+03 | -2.28188314e+03 -1.14319108e+03 -1.08601510e+03 13 2.45389730e+03 9.93167853e+02 1.29730995e+03 | 2.45389730e+03 9.93167853e+02 1.29730995e+03 14 -3.97409047e+01 6.34413559e+01 1.44211916e+02 | -3.97409047e+01 6.34413559e+01 1.44211916e+02 15 -5.33768768e+05 -1.00250809e+06 5.11448660e+05 | -5.33768768e+05 -1.00250809e+06 5.11448660e+05 16 -3.32502205e+01 -5.04452423e+01 -5.11757077e+01 | -3.32502205e+01 -5.04452423e+01 -5.11757077e+01 17 3.09605696e+03 -2.36367958e+03 -5.02731378e+03 | 3.09605696e+03 -2.36367958e+03 -5.02731378e+03 18 -5.13668466e+00 -8.73929112e+00 -1.93951145e+01 | -5.13668466e+00 -8.73929112e+00 -1.93951145e+01 19 -1.67848045e+01 3.02591179e+01 -1.39846045e+01 | -1.67848045e+01 3.02591179e+01 -1.39846045e+01 20 2.38648320e+02 -5.46912332e+01 4.34314303e+01 | 2.38648320e+02 -5.46912332e+01 4.34314303e+01 21 1.19683426e+01 2.31576808e+02 -1.11044269e+01 | 1.19683426e+01 2.31576808e+02 -1.11044269e+01 22 -4.26346676e+03 8.69420787e+02 4.34565373e+03 | -4.26346676e+03 8.69420787e+02 4.34565373e+03 23 1.18115485e+03 1.54363276e+03 7.32235514e+02 | 1.18115485e+03 1.54363276e+03 7.32235514e+02 24 -8.70919722e+01 -1.23703550e+02 -8.85108230e+01 | -8.70919722e+01 -1.23703550e+02 -8.85108230e+01 25 -4.77025568e+04 -2.57894578e+04 1.91818163e+04 | -4.77025568e+04 -2.57894578e+04 1.91818163e+04 26 4.73363078e+04 2.53482984e+04 -2.02092795e+04 | 4.73363078e+04 2.53482984e+04 -2.02092795e+04 27 4.73415917e+02 5.57985092e+02 1.09930714e+03 | 4.73415917e+02 5.57985092e+02 1.09930714e+03 28 5.33868715e+05 1.00239638e+06 -5.11704596e+05 | 5.33868715e+05 1.00239638e+06 -5.11704596e+05 29 4.63233654e+01 3.41666515e+01 1.96302237e+01 | 4.63233654e+01 3.41666515e+01 1.96302237e+01 30 -4.75098079e+03 -2.57774880e+03 -5.87530952e+02 | -4.75098079e+03 -2.57774880e+03 -5.87530952e+02 31 4.76072066e+03 2.56253026e+03 6.35802737e+02 | 4.76072066e+03 2.56253026e+03 6.35802737e+02 32 -1.23462273e+00 -2.16532798e+00 -5.86026680e+00 | -1.23462273e+00 -2.16532798e+00 -5.86026680e+00 33 3.36765354e+03 -2.17921526e+03 -4.12043100e+03 | 3.36765354e+03 -2.17921526e+03 -4.12043100e+03 34 -2.17654676e+03 4.97240391e+02 -2.03647038e+03 | -2.17654676e+03 4.97240391e+02 -2.03647038e+03 35 1.84688100e+03 -5.35543640e+02 1.94438097e+03 | 1.84688100e+03 -5.35543640e+02 1.94438097e+03 36 -1.58655322e+02 -8.35525737e+01 -1.47071324e+02 | -1.58655322e+02 -8.35525737e+01 -1.47071324e+02 37 1.85711311e+02 6.41510995e+01 1.51472300e+02 | 1.85711311e+02 6.41510995e+01 1.51472300e+02 38 -3.48803387e+03 2.06935877e+03 4.08404152e+03 | -3.48803387e+03 2.06935877e+03 4.08404152e+03 39 -2.71363989e+02 -2.13098031e+02 2.20104797e+02 | -2.71363989e+02 -2.13098031e+02 2.20104797e+02 40 -8.85292991e+02 -6.73393264e+02 -1.24065019e+03 | -8.85292991e+02 -6.73393264e+02 -1.24065019e+03 41 1.97943827e+03 -1.12491469e+03 8.45018615e+02 | 1.97943827e+03 -1.12491469e+03 8.45018615e+02 42 9.96417549e+02 -4.57734985e+03 -9.59195644e+03 | 9.96417549e+02 -4.57734985e+03 -9.59195644e+03 43 3.07507114e+03 -7.11074887e+02 4.20413835e+03 | 3.07507114e+03 -7.11074887e+02 4.20413835e+03 44 -1.67464897e+00 -5.39500467e+00 -3.68503201e+00 | -1.67464897e+00 -5.39500467e+00 -3.68503201e+00 45 2.28682188e+00 2.62876554e+00 5.72078562e+00 | 2.28682188e+00 2.62876554e+00 5.72078562e+00 46 -1.08851155e+03 1.51730295e+03 5.97076459e+02 | -1.08851155e+03 1.51730295e+03 5.97076459e+02 47 2.43368958e+01 -2.44754212e+01 3.99962964e+02 | 2.43368958e+01 -2.44754212e+01 3.99962964e+02 48 -4.56703169e+02 -4.32126219e+02 -3.20160135e+02 | -4.56703169e+02 -4.32126219e+02 -3.20160135e+02 49 6.63446714e+02 2.08444180e+02 1.31762314e+02 | 6.63446714e+02 2.08444180e+02 1.31762314e+02 50 -7.18411600e+02 -8.12553417e+02 -5.84090857e+02 | -7.18411600e+02 -8.12553417e+02 -5.84090857e+02 51 7.46940726e+02 8.98308089e+02 5.83570831e+02 | 7.46940726e+02 8.98308089e+02 5.83570831e+02 52 3.61965530e+02 3.54241344e+02 -1.82197656e+02 | 3.61965530e+02 3.54241344e+02 -1.82197656e+02 53 -4.67360825e+02 -5.99311909e+02 1.73114547e+03 | -4.67360825e+02 -5.99311909e+02 1.73114547e+03 54 -2.50362670e+02 1.88200657e+02 2.01302955e+02 | -2.50362670e+02 1.88200657e+02 2.01302955e+02 55 5.03838160e-01 -9.28876346e-01 -1.07753560e+00 | 5.03838160e-01 -9.28876346e-01 -1.07753560e+00 56 -1.53669517e+03 -1.92599231e+03 -8.26666190e+02 | -1.53669517e+03 -1.92599231e+03 -8.26666190e+02 57 -1.55384870e+03 -1.25704937e+03 1.30210423e+02 | -1.55384870e+03 -1.25704937e+03 1.30210423e+02 58 2.64378653e+03 3.26742552e+03 6.02303494e+02 | 2.64378653e+03 3.26742552e+03 6.02303494e+02 59 1.62008514e+02 1.43707581e+02 1.11788311e+02 | 1.62008514e+02 1.43707581e+02 1.11788311e+02 60 -3.60700739e+03 5.48416397e+03 5.12956748e+03 | -3.60700739e+03 5.48416397e+03 5.12956748e+03 61 -1.32741357e+00 -4.04893775e-01 -9.45479425e-01 | -1.32741357e+00 -4.04893775e-01 -9.45479425e-01 62 4.91734389e+02 5.61945514e+02 -1.70248621e+03 | 4.91734389e+02 5.61945514e+02 -1.70248621e+03 63 8.59817551e-01 -1.97816128e-01 -4.42517924e-01 | 8.59817551e-01 -1.97816128e-01 -4.42517924e-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 = [5, 10, 53, 37, 41, 0, 26, 57, 46, 58, 1, 16, 15, 60, 36, 12, 11, 30, 43, 50, 28, 54, 48, 29, 39, 51, 6, 49, 20, 23, 17, 61, 52, 56, 63, 45, 14, 3, 62, 24, 55, 4, 44, 18, 42, 35, 8, 59, 22, 27, 19, 25, 32, 2, 21, 40, 33, 7, 9, 47, 13, 31, 38, 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)) = 2063174.18457 V(r_1,...,r_N) = 2063174.18457 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 -1.90110352e+02 -3.71724667e+02 -3.62174420e+02 | -1.90110352e+02 -3.71724667e+02 -3.62174420e+02 1 1.78353385e+04 -2.59708586e+04 2.93316104e+03 | 1.78353385e+04 -2.59708586e+04 2.93316104e+03 2 1.45693112e+03 1.49026397e+03 -2.82580607e+03 | 1.45693112e+03 1.49026397e+03 -2.82580607e+03 3 1.70207025e+03 -7.58199229e+03 1.41629514e+03 | 1.70207025e+03 -7.58199229e+03 1.41629514e+03 4 1.33820457e+03 -5.09233958e+03 -6.95000498e+02 | 1.33820457e+03 -5.09233958e+03 -6.95000498e+02 5 -1.87980915e+05 -1.12881727e+05 1.78052662e+05 | -1.87980915e+05 -1.12881727e+05 1.78052662e+05 6 -2.31659821e+04 2.64438244e+04 -2.77291220e+03 | -2.31659821e+04 2.64438244e+04 -2.77291220e+03 7 -3.64405854e+05 -2.52122916e+05 -2.69273056e+04 | -3.64405854e+05 -2.52122916e+05 -2.69273056e+04 8 -1.51641806e+04 -7.40636348e+04 -7.17243581e+04 | -1.51641806e+04 -7.40636348e+04 -7.17243581e+04 9 1.49510815e+04 7.37518998e+04 7.14181399e+04 | 1.49510815e+04 7.37518998e+04 7.14181399e+04 10 -4.39632210e+03 -4.22624069e+03 -7.24477888e+03 | -4.39632210e+03 -4.22624069e+03 -7.24477888e+03 11 6.97711033e+03 1.94055349e+03 5.25397724e+03 | 6.97711033e+03 1.94055349e+03 5.25397724e+03 12 -4.71364021e+04 -1.39069919e+04 -1.07622187e+04 | -4.71364021e+04 -1.39069919e+04 -1.07622187e+04 13 4.71830901e+04 1.38643550e+04 1.07750718e+04 | 4.71830901e+04 1.38643550e+04 1.07750718e+04 14 2.10601869e+05 1.05363061e+05 -1.98810049e+05 | 2.10601869e+05 1.05363061e+05 -1.98810049e+05 15 -9.77162607e+03 6.66739206e+03 -8.34041836e+03 | -9.77162607e+03 6.66739206e+03 -8.34041836e+03 16 -6.91431980e+03 -3.03779326e+03 -5.01025521e+03 | -6.91431980e+03 -3.03779326e+03 -5.01025521e+03 17 5.51615071e+03 -2.95386281e+02 6.48444815e+03 | 5.51615071e+03 -2.95386281e+02 6.48444815e+03 18 2.34966208e+03 1.95613224e+03 -2.38033885e+03 | 2.34966208e+03 1.95613224e+03 -2.38033885e+03 19 -1.12904148e+05 1.44202747e+05 -1.91075677e+05 | -1.12904148e+05 1.44202747e+05 -1.91075677e+05 20 3.57841019e+05 2.55539598e+05 3.36068830e+04 | 3.57841019e+05 2.55539598e+05 3.36068830e+04 21 -1.83428781e+06 -2.03514607e+06 8.69676703e+05 | -1.83428781e+06 -2.03514607e+06 8.69676703e+05 22 -6.52170806e+04 -1.53840575e+04 -4.72564212e+04 | -6.52170806e+04 -1.53840575e+04 -4.72564212e+04 23 6.41308419e+04 1.68751481e+04 4.79336892e+04 | 6.41308419e+04 1.68751481e+04 4.79336892e+04 24 -1.53715182e+04 -1.50944173e+04 -1.81666400e+04 | -1.53715182e+04 -1.50944173e+04 -1.81666400e+04 25 1.58221930e+04 1.67957860e+04 1.41179107e+04 | 1.58221930e+04 1.67957860e+04 1.41179107e+04 26 4.73147510e+03 2.84695971e+03 -4.04402466e+03 | 4.73147510e+03 2.84695971e+03 -4.04402466e+03 27 1.75230171e+02 1.12214415e+02 -4.41091836e+01 | 1.75230171e+02 1.12214415e+02 -4.41091836e+01 28 -1.47561891e+03 2.52340627e+03 8.64191146e+02 | -1.47561891e+03 2.52340627e+03 8.64191146e+02 29 2.65251156e+01 -2.21924952e+01 2.09259240e+00 | 2.65251156e+01 -2.21924952e+01 2.09259240e+00 30 1.94050682e+06 1.89114680e+06 -6.83631651e+05 | 1.94050682e+06 1.89114680e+06 -6.83631651e+05 31 4.29288480e+03 9.47858542e+03 -1.09560939e+04 | 4.29288480e+03 9.47858542e+03 -1.09560939e+04 32 -3.24371659e+02 -5.64017453e+02 -3.41792186e+02 | -3.24371659e+02 -5.64017453e+02 -3.41792186e+02 33 -1.01764424e+05 -7.67909421e+04 6.33034380e+04 | -1.01764424e+05 -7.67909421e+04 6.33034380e+04 34 7.59178815e+04 8.13113333e+04 -4.46585412e+04 | 7.59178815e+04 8.13113333e+04 -4.46585412e+04 35 4.14674172e+03 5.16604896e+03 3.15457214e+03 | 4.14674172e+03 5.16604896e+03 3.15457214e+03 36 -1.03063368e+02 -2.95330520e+02 -1.23782237e+02 | -1.03063368e+02 -2.95330520e+02 -1.23782237e+02 37 -1.11564350e+04 -6.57178337e+03 2.06522304e+04 | -1.11564350e+04 -6.57178337e+03 2.06522304e+04 38 -1.20210357e+03 -3.11116629e+02 -6.41433568e+02 | -1.20210357e+03 -3.11116629e+02 -6.41433568e+02 39 1.11177808e+03 3.05368864e+02 7.07136603e+02 | 1.11177808e+03 3.05368864e+02 7.07136603e+02 40 -1.70266102e+03 -3.45935183e+03 -1.04135990e+03 | -1.70266102e+03 -3.45935183e+03 -1.04135990e+03 41 -8.82770722e+03 -1.10145010e+04 1.15890530e+04 | -8.82770722e+03 -1.10145010e+04 1.15890530e+04 42 2.27846683e+04 -6.00476016e+03 -9.20816350e+03 | 2.27846683e+04 -6.00476016e+03 -9.20816350e+03 43 1.29399519e+04 -6.41571527e+03 -3.97980715e+03 | 1.29399519e+04 -6.41571527e+03 -3.97980715e+03 44 -6.40100022e+04 -2.55749304e+04 -2.25639058e+04 | -6.40100022e+04 -2.55749304e+04 -2.25639058e+04 45 6.41823599e+04 2.53482395e+04 2.28614887e+04 | 6.41823599e+04 2.53482395e+04 2.28614887e+04 46 1.03956635e+04 6.47636918e+03 -1.80060849e+04 | 1.03956635e+04 6.47636918e+03 -1.80060849e+04 47 -8.06831630e+02 7.41960597e+01 1.26815918e+03 | -8.06831630e+02 7.41960597e+01 1.26815918e+03 48 -3.49026362e+03 -5.08703266e+03 -4.54208803e+02 | -3.49026362e+03 -5.08703266e+03 -4.54208803e+02 49 -6.34103565e+06 -1.20239164e+07 9.29299298e+06 | -6.34103565e+06 -1.20239164e+07 9.29299298e+06 50 6.34448029e+06 1.20288733e+07 -9.29262678e+06 | 6.34448029e+06 1.20288733e+07 -9.29262678e+06 51 -1.92671984e+02 3.04381660e+02 -1.56476055e+02 | -1.92671984e+02 3.04381660e+02 -1.56476055e+02 52 1.52303803e+04 -4.05245680e+04 -5.52097950e+04 | 1.52303803e+04 -4.05245680e+04 -5.52097950e+04 53 -1.53759215e+04 4.28679280e+04 5.71006549e+04 | -1.53759215e+04 4.28679280e+04 5.71006549e+04 54 -4.75428407e+02 -3.13653665e+02 -2.78837615e+02 | -4.75428407e+02 -3.13653665e+02 -2.78837615e+02 55 3.45268406e+02 3.94614155e+02 3.99413449e+02 | 3.45268406e+02 3.94614155e+02 3.99413449e+02 56 -4.47702752e+03 6.13580101e+03 3.00505668e+03 | -4.47702752e+03 6.13580101e+03 3.00505668e+03 57 3.97347919e+03 -1.13384481e+04 -2.41311006e+03 | 3.97347919e+03 -1.13384481e+04 -2.41311006e+03 58 1.60137847e+03 -3.38630424e+03 1.01287590e+04 | 1.60137847e+03 -3.38630424e+03 1.01287590e+04 59 1.46254944e+02 8.76684427e+01 8.27195044e+01 | 1.46254944e+02 8.76684427e+01 8.27195044e+01 60 -4.69287273e+03 7.26125404e+03 8.69040996e+03 | -4.69287273e+03 7.26125404e+03 8.69040996e+03 61 3.97935035e+02 3.50472248e+02 3.31355633e+02 | 3.97935035e+02 3.50472248e+02 3.31355633e+02 62 -9.65174258e+03 9.68062383e+03 2.22263845e+03 | -9.65174258e+03 9.68062383e+03 2.22263845e+03 63 2.57854191e+03 1.13086967e+03 3.70902439e+03 | 2.57854191e+03 1.13086967e+03 3.70902439e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [15, 53, 8, 35, 49, 62, 38, 63, 2, 55, 23, 17, 42, 21, 54, 0, 48, 11, 27, 51, 58, 13, 44, 10, 45, 46, 59, 18, 33, 32, 31, 30, 29, 28, 36, 3, 34, 43, 6, 47, 56, 50, 12, 37, 22, 24, 25, 39, 16, 4, 41, 19, 61, 1, 14, 9, 40, 60, 20, 26, 57, 52, 5, 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)) = 1991886.44408 V(r_1,...,r_N) = 1991886.44408 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 -1.32270523e+02 -1.50332290e+02 -1.72988077e+02 | -1.32270523e+02 -1.50332290e+02 -1.72988077e+02 1 4.79355320e+04 -2.15637362e+04 -3.34668016e+04 | 4.79355320e+04 -2.15637362e+04 -3.34668016e+04 2 4.54399490e+02 3.92365676e+02 -4.42586153e+02 | 4.54399490e+02 3.92365676e+02 -4.42586153e+02 3 3.39267054e+03 -2.97819921e+03 -1.81291106e+03 | 3.39267054e+03 -2.97819921e+03 -1.81291106e+03 4 -2.70044123e+04 -4.03265979e+04 -3.23943008e+04 | -2.70044123e+04 -4.03265979e+04 -3.23943008e+04 5 2.20950651e+04 3.47554418e+04 3.55825163e+04 | 2.20950651e+04 3.47554418e+04 3.55825163e+04 6 -5.13046818e+04 2.35035665e+04 3.20741678e+04 | -5.13046818e+04 2.35035665e+04 3.20741678e+04 7 1.46909472e+03 -2.54243378e+03 -9.07014774e+02 | 1.46909472e+03 -2.54243378e+03 -9.07014774e+02 8 -6.71167693e+01 -3.02220812e+02 -1.17151063e+02 | -6.71167693e+01 -3.02220812e+02 -1.17151063e+02 9 -2.53149177e+04 -3.28918604e+04 2.31878319e+04 | -2.53149177e+04 -3.28918604e+04 2.31878319e+04 10 2.56977096e+04 3.27826772e+04 -2.34685007e+04 | 2.56977096e+04 3.27826772e+04 -2.34685007e+04 11 4.10262539e+05 1.02740181e+05 -3.39621608e+05 | 4.10262539e+05 1.02740181e+05 -3.39621608e+05 12 -9.80422410e+01 -1.87444334e+02 -2.50261858e+01 | -9.80422410e+01 -1.87444334e+02 -2.50261858e+01 13 1.88809104e+02 1.42419025e+02 3.65652149e+00 | 1.88809104e+02 1.42419025e+02 3.65652149e+00 14 7.63182998e+03 3.13862842e+03 -2.12460658e+03 | 7.63182998e+03 3.13862842e+03 -2.12460658e+03 15 1.66453216e+03 3.19376155e+05 -1.62196396e+05 | 1.66453216e+03 3.19376155e+05 -1.62196396e+05 16 -1.46563835e+01 -3.93635692e+01 -1.53215130e+01 | -1.46563835e+01 -3.93635692e+01 -1.53215130e+01 17 -2.18304337e+06 -1.07534648e+06 1.62438115e+06 | -2.18304337e+06 -1.07534648e+06 1.62438115e+06 18 2.18272996e+06 1.07512105e+06 -1.62515724e+06 | 2.18272996e+06 1.07512105e+06 -1.62515724e+06 19 1.47010087e+02 6.93286745e+02 2.90721737e+02 | 1.47010087e+02 6.93286745e+02 2.90721737e+02 20 -1.11499072e+04 -3.39026378e+03 -2.43846461e+03 | -1.11499072e+04 -3.39026378e+03 -2.43846461e+03 21 -5.50682922e+05 -6.36616023e+05 4.87669767e+05 | -5.50682922e+05 -6.36616023e+05 4.87669767e+05 22 -3.68295001e+02 -4.48084189e+02 -1.76788864e+02 | -3.68295001e+02 -4.48084189e+02 -1.76788864e+02 23 2.34095279e+02 5.26677126e+02 1.85522269e+02 | 2.34095279e+02 5.26677126e+02 1.85522269e+02 24 -2.05104798e+03 -1.63998655e+04 -5.31625316e+03 | -2.05104798e+03 -1.63998655e+04 -5.31625316e+03 25 -5.80452952e+04 -2.01034968e+04 4.47935272e+04 | -5.80452952e+04 -2.01034968e+04 4.47935272e+04 26 6.03915463e+04 3.65674844e+04 -3.99567970e+04 | 6.03915463e+04 3.65674844e+04 -3.99567970e+04 27 1.52988162e+03 4.12234223e+02 -1.06125332e+03 | 1.52988162e+03 4.12234223e+02 -1.06125332e+03 28 -4.10128908e+05 -1.02666463e+05 3.39529737e+05 | -4.10128908e+05 -1.02666463e+05 3.39529737e+05 29 5.87261843e+01 1.15737721e+02 1.13440210e+02 | 5.87261843e+01 1.15737721e+02 1.13440210e+02 30 5.61676067e+05 6.34432151e+05 -4.89293834e+05 | 5.61676067e+05 6.34432151e+05 -4.89293834e+05 31 -1.52325256e+03 -2.77985216e+02 7.57534248e+02 | -1.52325256e+03 -2.77985216e+02 7.57534248e+02 32 -2.83634054e-01 -3.30381082e+00 -6.85104770e+00 | -2.83634054e-01 -3.30381082e+00 -6.85104770e+00 33 5.36004594e+06 -7.07075792e+06 -9.05893362e+06 | 5.36004594e+06 -7.07075792e+06 -9.05893362e+06 34 -4.47925465e+02 3.61671703e+02 3.21692129e+02 | -4.47925465e+02 3.61671703e+02 3.21692129e+02 35 -1.90482224e+04 1.28356453e+04 -4.68292747e+03 | -1.90482224e+04 1.28356453e+04 -4.68292747e+03 36 -6.45442404e+01 -1.43776193e+02 -2.74539508e+01 | -6.45442404e+01 -1.43776193e+02 -2.74539508e+01 37 -1.00910460e+02 -5.21462733e+01 2.47291670e+02 | -1.00910460e+02 -5.21462733e+01 2.47291670e+02 38 -5.35970353e+06 7.06554997e+06 9.05624123e+06 | -5.35970353e+06 7.06554997e+06 9.05624123e+06 39 -3.89322491e+02 5.23268653e+03 2.70663951e+03 | -3.89322491e+02 5.23268653e+03 2.70663951e+03 40 2.72257939e+02 -2.49297051e+02 1.68569089e+02 | 2.72257939e+02 -2.49297051e+02 1.68569089e+02 41 -1.04558973e+06 1.97555268e+06 -1.07274463e+06 | -1.04558973e+06 1.97555268e+06 -1.07274463e+06 42 1.90750230e+03 -3.14529746e+05 1.54166226e+05 | 1.90750230e+03 -3.14529746e+05 1.54166226e+05 43 8.69065369e+03 -7.80338324e+03 -7.98754692e+03 | 8.69065369e+03 -7.80338324e+03 -7.98754692e+03 44 1.05679729e+06 -1.99114410e+06 1.07116274e+06 | 1.05679729e+06 -1.99114410e+06 1.07116274e+06 45 9.15619999e+02 6.48964330e+02 1.58464498e+03 | 9.15619999e+02 6.48964330e+02 1.58464498e+03 46 6.43212121e+03 -4.10632289e+03 1.34647771e+04 | 6.43212121e+03 -4.10632289e+03 1.34647771e+04 47 -2.98953679e+03 -2.76483184e+03 4.34115245e+03 | -2.98953679e+03 -2.76483184e+03 4.34115245e+03 48 -1.60039343e+03 2.48883202e+03 8.48397475e+02 | -1.60039343e+03 2.48883202e+03 8.48397475e+02 49 -3.13679520e+05 4.77412518e+05 -2.74755594e+05 | -3.13679520e+05 4.77412518e+05 -2.74755594e+05 50 -5.34012201e+03 8.23524381e+03 -2.74892652e+02 | -5.34012201e+03 8.23524381e+03 -2.74892652e+02 51 -3.72773455e+03 -8.68955143e+02 -1.61376381e+04 | -3.72773455e+03 -8.68955143e+02 -1.61376381e+04 52 3.14035708e+05 -4.77545941e+05 2.74693064e+05 | 3.14035708e+05 -4.77545941e+05 2.74693064e+05 53 4.39181246e-01 -1.09707955e+03 7.59364493e+02 | 4.39181246e-01 -1.09707955e+03 7.59364493e+02 54 -1.39243083e+03 -1.30202707e+03 -1.00480574e+03 | -1.39243083e+03 -1.30202707e+03 -1.00480574e+03 55 1.10323985e+03 1.49293561e+03 1.11665166e+03 | 1.10323985e+03 1.49293561e+03 1.11665166e+03 56 -2.45819584e+03 1.09389785e+03 2.55593514e+02 | -2.45819584e+03 1.09389785e+03 2.55593514e+02 57 -1.57331515e+04 -4.79082044e+04 4.55362653e+04 | -1.57331515e+04 -4.79082044e+04 4.55362653e+04 58 1.55746991e+04 4.80320102e+04 -4.55041375e+04 | 1.55746991e+04 4.80320102e+04 -4.55041375e+04 59 4.81877250e+01 2.02886296e+01 -2.47361504e+00 | 4.81877250e+01 2.02886296e+01 -2.47361504e+00 60 -5.92033480e+03 9.68778151e+03 3.25099642e+03 | -5.92033480e+03 9.68778151e+03 3.25099642e+03 61 5.43893477e+02 6.81474898e+02 7.21668394e+02 | 5.43893477e+02 6.81474898e+02 7.21668394e+02 62 5.11065113e+03 2.40643513e+03 2.19649858e+04 | 5.11065113e+03 2.40643513e+03 2.19649858e+04 63 7.73147990e+01 7.47925733e+01 1.06879434e+02 | 7.73147990e+01 7.47925733e+01 1.06879434e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [30, 36, 34, 11, 45, 50, 56, 12, 42, 44, 63, 3, 7, 21, 48, 17, 19, 15, 41, 16, 27, 13, 26, 47, 43, 59, 22, 20, 31, 54, 0, 28, 53, 60, 2, 49, 1, 62, 57, 61, 58, 18, 8, 24, 9, 4, 55, 23, 14, 35, 5, 52, 51, 32, 29, 46, 6, 38, 40, 25, 33, 39, 37, 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)) = 2210340.99737 V(r_1,...,r_N) = 2210340.99737 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 -1.10065337e+05 -2.44457825e+05 -3.42904771e+04 | -1.10065337e+05 -2.44457825e+05 -3.42904771e+04 1 1.09375788e+05 2.44136066e+05 3.43392628e+04 | 1.09375788e+05 2.44136066e+05 3.43392628e+04 2 2.91768237e+02 -5.23864728e+01 -7.01777808e+02 | 2.91768237e+02 -5.23864728e+01 -7.01777808e+02 3 1.12077128e+06 -6.80929793e+05 -5.54150133e+04 | 1.12077128e+06 -6.80929793e+05 -5.54150133e+04 4 4.10162278e+02 -1.23892563e+02 -4.10779646e+02 | 4.10162278e+02 -1.23892563e+02 -4.10779646e+02 5 -1.79732773e+03 6.89486070e+04 -3.14462843e+04 | -1.79732773e+03 6.89486070e+04 -3.14462843e+04 6 -1.83789273e+06 -1.42222807e+06 -2.08649373e+06 | -1.83789273e+06 -1.42222807e+06 -2.08649373e+06 7 1.84368572e+06 1.38986133e+06 2.03369048e+06 | 1.84368572e+06 1.38986133e+06 2.03369048e+06 8 -2.61086718e+05 -2.21788775e+05 -1.38308934e+05 | -2.61086718e+05 -2.21788775e+05 -1.38308934e+05 9 2.38351785e+05 2.08278272e+05 1.38585860e+05 | 2.38351785e+05 2.08278272e+05 1.38585860e+05 10 1.69841300e+04 -1.17464120e+06 -6.94295877e+05 | 1.69841300e+04 -1.17464120e+06 -6.94295877e+05 11 5.66592512e+03 1.18773210e+06 6.87409472e+05 | 5.66592512e+03 1.18773210e+06 6.87409472e+05 12 1.44306070e+03 -1.88041720e+03 3.86698969e+03 | 1.44306070e+03 -1.88041720e+03 3.86698969e+03 13 4.98069773e+02 4.96564266e+01 3.53957537e+02 | 4.98069773e+02 4.96564266e+01 3.53957537e+02 14 6.55088603e+03 -1.19062167e+04 -2.59043911e+03 | 6.55088603e+03 -1.19062167e+04 -2.59043911e+03 15 -1.61919363e+04 -6.74120976e+05 -9.77943025e+05 | -1.61919363e+04 -6.74120976e+05 -9.77943025e+05 16 -3.10852552e+03 -4.28281789e+03 -2.66391981e+03 | -3.10852552e+03 -4.28281789e+03 -2.66391981e+03 17 -2.04239958e+05 -4.08405261e+05 9.40746474e+05 | -2.04239958e+05 -4.08405261e+05 9.40746474e+05 18 2.13109404e+05 4.13874838e+05 -9.53276470e+05 | 2.13109404e+05 4.13874838e+05 -9.53276470e+05 19 -1.01829758e+04 1.31526270e+04 -6.65627553e+03 | -1.01829758e+04 1.31526270e+04 -6.65627553e+03 20 -1.12718779e+06 6.86774885e+05 5.80587239e+04 | -1.12718779e+06 6.86774885e+05 5.80587239e+04 21 1.80443058e+03 -2.92234665e+03 -2.35862535e+03 | 1.80443058e+03 -2.92234665e+03 -2.35862535e+03 22 -9.40312863e+03 3.91377481e+03 1.16074643e+04 | -9.40312863e+03 3.91377481e+03 1.16074643e+04 23 -9.53345580e+02 1.17174389e+03 -1.02178464e+03 | -9.53345580e+02 1.17174389e+03 -1.02178464e+03 24 6.72439284e+02 1.00163604e+03 -2.17337617e+03 | 6.72439284e+02 1.00163604e+03 -2.17337617e+03 25 4.10355239e+05 -2.49166568e+05 -8.80665723e+04 | 4.10355239e+05 -2.49166568e+05 -8.80665723e+04 26 5.06697334e+04 4.41290561e+04 -9.12013753e+04 | 5.06697334e+04 4.41290561e+04 -9.12013753e+04 27 1.70805293e+02 1.57671277e+02 1.04386435e+02 | 1.70805293e+02 1.57671277e+02 1.04386435e+02 28 7.91815041e+04 4.53183992e+04 -5.46347754e+04 | 7.91815041e+04 4.53183992e+04 -5.46347754e+04 29 3.92078896e+03 1.72239515e+03 1.68053373e+03 | 3.92078896e+03 1.72239515e+03 1.68053373e+03 30 -4.54201804e+05 1.90265697e+05 1.79548908e+05 | -4.54201804e+05 1.90265697e+05 1.79548908e+05 31 -8.69936181e+03 5.21142449e+03 -2.29730879e+03 | -8.69936181e+03 5.21142449e+03 -2.29730879e+03 32 -4.84436298e+02 -2.03897791e+01 3.35212388e+02 | -4.84436298e+02 -2.03897791e+01 3.35212388e+02 33 6.29845728e+03 1.23751559e+04 -6.31380863e+03 | 6.29845728e+03 1.23751559e+04 -6.31380863e+03 34 3.12284371e+04 -2.47732360e+04 9.35600508e+03 | 3.12284371e+04 -2.47732360e+04 9.35600508e+03 35 3.00272948e+06 -7.34074850e+05 -3.72422029e+06 | 3.00272948e+06 -7.34074850e+05 -3.72422029e+06 36 1.51315826e+03 -2.21997460e+04 -2.15095936e+03 | 1.51315826e+03 -2.21997460e+04 -2.15095936e+03 37 2.90632847e+03 1.13327946e+03 7.31258375e+03 | 2.90632847e+03 1.13327946e+03 7.31258375e+03 38 -1.33635922e+04 6.11708779e+03 2.79663112e+03 | -1.33635922e+04 6.11708779e+03 2.79663112e+03 39 -3.91643088e+03 -1.20306002e+03 4.17651681e+03 | -3.91643088e+03 -1.20306002e+03 4.17651681e+03 40 2.10895380e+03 -7.03251651e+04 3.32328674e+04 | 2.10895380e+03 -7.03251651e+04 3.32328674e+04 41 1.84774893e+06 -1.89713412e+06 -2.74743003e+06 | 1.84774893e+06 -1.89713412e+06 -2.74743003e+06 42 6.87228029e+03 -5.86735942e+03 4.00082838e+03 | 6.87228029e+03 -5.86735942e+03 4.00082838e+03 43 -1.19713750e+04 -1.99327612e+05 -1.04576786e+05 | -1.19713750e+04 -1.99327612e+05 -1.04576786e+05 44 3.53339054e+03 -5.45301010e+03 -5.98084513e+02 | 3.53339054e+03 -5.45301010e+03 -5.98084513e+02 45 1.72345036e+03 2.07665754e+03 2.68943444e+03 | 1.72345036e+03 2.07665754e+03 2.68943444e+03 46 -1.85062475e+06 1.90259095e+06 2.74463697e+06 | -1.85062475e+06 1.90259095e+06 2.74463697e+06 47 -1.53764939e+03 -1.44713594e+03 1.28075852e+02 | -1.53764939e+03 -1.44713594e+03 1.28075852e+02 48 -3.86410342e+04 5.66179761e+04 4.39518954e+04 | -3.86410342e+04 5.66179761e+04 4.39518954e+04 49 -1.03961884e+03 -2.38191227e+03 3.18634583e+02 | -1.03961884e+03 -2.38191227e+03 3.18634583e+02 50 -1.13563988e+04 -3.03671714e+03 -8.37576738e+03 | -1.13563988e+04 -3.03671714e+03 -8.37576738e+03 51 -2.97746153e+04 6.68640778e+04 -3.84077445e+04 | -2.97746153e+04 6.68640778e+04 -3.84077445e+04 52 -2.99895301e+06 7.34396876e+05 3.71942488e+06 | -2.99895301e+06 7.34396876e+05 3.71942488e+06 53 2.13957485e+02 1.17761840e+03 1.10489553e+03 | 2.13957485e+02 1.17761840e+03 1.10489553e+03 54 -1.84307588e+05 -5.79937136e+04 -1.37949640e+05 | -1.84307588e+05 -5.79937136e+04 -1.37949640e+05 55 1.82976306e+05 5.96890349e+04 1.39228183e+05 | 1.82976306e+05 5.96890349e+04 1.39228183e+05 56 -7.15903855e+04 6.32907679e+05 1.03053750e+06 | -7.15903855e+04 6.32907679e+05 1.03053750e+06 57 -5.96028463e+03 -8.08334195e+03 6.12026819e+03 | -5.96028463e+03 -8.08334195e+03 6.12026819e+03 58 -4.26981405e+04 -7.01847090e+04 -8.18403176e+04 | -4.26981405e+04 -7.01847090e+04 -8.18403176e+04 59 6.24148652e+04 7.69650190e+04 8.14845503e+04 | 6.24148652e+04 7.69650190e+04 8.14845503e+04 60 1.45916388e+04 1.94782588e+05 9.49945977e+04 | 1.45916388e+04 1.94782588e+05 9.49945977e+04 61 -7.20035339e+02 6.23093133e+03 9.98953048e+03 | -7.20035339e+02 6.23093133e+03 9.98953048e+03 62 3.80784829e+04 -6.33992917e+04 4.89744473e+04 | 3.80784829e+04 -6.33992917e+04 4.89744473e+04 63 3.09925517e+03 4.18681717e+03 3.32323586e+03 | 3.09925517e+03 4.18681717e+03 3.32323586e+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 = [29, 22, 11, 6, 63, 43, 3, 12, 42, 30, 13, 2, 7, 10, 25, 41, 50, 39, 23, 44, 46, 26, 1, 18, 54, 14, 21, 40, 51, 0, 9, 61, 48, 45, 53, 52, 49, 57, 56, 17, 27, 15, 8, 5, 19, 33, 20, 55, 32, 36, 16, 28, 35, 34, 24, 47, 38, 37, 59, 58, 62, 31, 60, 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)) = 440856.898003 V(r_1,...,r_N) = 440856.898003 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 -3.47608019e+03 -2.25263862e+03 -5.01289037e+03 | -3.47608019e+03 -2.25263862e+03 -5.01289037e+03 1 3.53043545e+03 3.35025880e+03 2.00728275e+03 | 3.53043545e+03 3.35025880e+03 2.00728275e+03 2 -8.04409577e+02 -2.66535149e+02 -8.44306157e+02 | -8.04409577e+02 -2.66535149e+02 -8.44306157e+02 3 -1.47589925e+05 -2.86814603e+05 1.77452635e+05 | -1.47589925e+05 -2.86814603e+05 1.77452635e+05 4 -1.79175577e+03 -1.92034553e+03 3.08295808e+03 | -1.79175577e+03 -1.92034553e+03 3.08295808e+03 5 6.27253346e+02 4.91133871e+02 9.02839880e+01 | 6.27253346e+02 4.91133871e+02 9.02839880e+01 6 -2.39483150e+00 -1.13267025e+01 -2.82961258e+00 | -2.39483150e+00 -1.13267025e+01 -2.82961258e+00 7 -1.64562634e+04 7.08520721e+01 1.76387877e+04 | -1.64562634e+04 7.08520721e+01 1.76387877e+04 8 -9.37419248e+02 -2.25905110e+01 -1.03230587e+03 | -9.37419248e+02 -2.25905110e+01 -1.03230587e+03 9 -4.48541441e+03 2.04025148e+04 -1.99335207e+04 | -4.48541441e+03 2.04025148e+04 -1.99335207e+04 10 4.20385416e+02 7.59672402e+02 -6.60374208e+02 | 4.20385416e+02 7.59672402e+02 -6.60374208e+02 11 3.79359240e+03 -4.58557774e+03 -5.07469142e+03 | 3.79359240e+03 -4.58557774e+03 -5.07469142e+03 12 5.82969304e+03 -2.20552420e+04 2.12202271e+04 | 5.82969304e+03 -2.20552420e+04 2.12202271e+04 13 1.92656431e+05 -8.48331215e+04 -1.08966826e+05 | 1.92656431e+05 -8.48331215e+04 -1.08966826e+05 14 1.91170020e+03 -1.08896255e+03 1.01358749e+03 | 1.91170020e+03 -1.08896255e+03 1.01358749e+03 15 1.50357656e+03 -1.89890624e+03 -1.47138623e+03 | 1.50357656e+03 -1.89890624e+03 -1.47138623e+03 16 -1.82905595e+01 -3.53327438e+00 -1.06837144e+01 | -1.82905595e+01 -3.53327438e+00 -1.06837144e+01 17 -9.64691147e+03 -1.08875415e+04 5.06972943e+03 | -9.64691147e+03 -1.08875415e+04 5.06972943e+03 18 1.04505897e+04 8.62842259e+03 -6.81715041e+03 | 1.04505897e+04 8.62842259e+03 -6.81715041e+03 19 -1.34240302e+05 9.89495395e+04 -5.57421295e+04 | -1.34240302e+05 9.89495395e+04 -5.57421295e+04 20 1.11041424e+04 -5.53782469e+03 -2.17612849e+04 | 1.11041424e+04 -5.53782469e+03 -2.17612849e+04 21 -1.94482082e+05 5.29753911e+04 -1.15996795e+05 | -1.94482082e+05 5.29753911e+04 -1.15996795e+05 22 -8.99795060e+03 -1.16804118e+03 -1.50917864e+03 | -8.99795060e+03 -1.16804118e+03 -1.50917864e+03 23 2.61464280e+03 9.34483141e+03 -1.86235159e+04 | 2.61464280e+03 9.34483141e+03 -1.86235159e+04 24 1.46479500e+05 2.89512222e+05 -1.78099191e+05 | 1.46479500e+05 2.89512222e+05 -1.78099191e+05 25 -3.30611070e+05 -6.12179060e+05 1.72025280e+05 | -3.30611070e+05 -6.12179060e+05 1.72025280e+05 26 3.28187260e+05 6.10928080e+05 -1.72985536e+05 | 3.28187260e+05 6.10928080e+05 -1.72985536e+05 27 2.45222087e+03 1.25974393e+03 9.46710053e+02 | 2.45222087e+03 1.25974393e+03 9.46710053e+02 28 -8.36446306e+03 -3.44221922e+03 -9.76107864e+03 | -8.36446306e+03 -3.44221922e+03 -9.76107864e+03 29 4.75549059e+03 7.96964011e+03 1.47955793e+04 | 4.75549059e+03 7.96964011e+03 1.47955793e+04 30 1.34750244e+05 -9.86783928e+04 5.60100429e+04 | 1.34750244e+05 -9.86783928e+04 5.60100429e+04 31 -3.32906179e+02 1.02063507e+03 -7.51734643e+02 | -3.32906179e+02 1.02063507e+03 -7.51734643e+02 32 -9.53492939e+01 -1.37828093e+02 -5.14772036e+01 | -9.53492939e+01 -1.37828093e+02 -5.14772036e+01 33 -8.08519105e+03 -1.56483833e+04 1.17739942e+04 | -8.08519105e+03 -1.56483833e+04 1.17739942e+04 34 1.09444398e+04 1.18949892e+04 -1.35574040e+04 | 1.09444398e+04 1.18949892e+04 -1.35574040e+04 35 3.45896583e+02 4.05717900e+01 -7.15857165e+02 | 3.45896583e+02 4.05717900e+01 -7.15857165e+02 36 2.85372372e+01 -1.33841934e+02 1.01214665e+02 | 2.85372372e+01 -1.33841934e+02 1.01214665e+02 37 -1.75649679e+05 -5.05313315e+05 8.38732519e+05 | -1.75649679e+05 -5.05313315e+05 8.38732519e+05 38 -2.50588010e+03 3.00952190e+03 2.06554419e+03 | -2.50588010e+03 3.00952190e+03 2.06554419e+03 39 -7.12482640e+01 -8.29859188e+00 2.24523177e+02 | -7.12482640e+01 -8.29859188e+00 2.24523177e+02 40 -1.89536216e+03 -1.31174082e+03 -6.95418589e+02 | -1.89536216e+03 -1.31174082e+03 -6.95418589e+02 41 -5.50003860e+03 -1.52299891e+03 3.18532908e+03 | -5.50003860e+03 -1.52299891e+03 3.18532908e+03 42 -1.86941954e+05 8.96110940e+04 1.03686638e+05 | -1.86941954e+05 8.96110940e+04 1.03686638e+05 43 3.44035250e+02 3.39626964e+02 3.30392141e+02 | 3.44035250e+02 3.39626964e+02 3.30392141e+02 44 1.60288712e+03 -2.56927279e+03 3.03679719e+03 | 1.60288712e+03 -2.56927279e+03 3.03679719e+03 45 7.29036110e+00 -2.76302670e+00 -1.78233421e+00 | 7.29036110e+00 -2.76302670e+00 -1.78233421e+00 46 1.75653156e+05 5.04905325e+05 -8.38242904e+05 | 1.75653156e+05 5.04905325e+05 -8.38242904e+05 47 -3.83478593e+02 -7.49168217e+02 3.67035524e+02 | -3.83478593e+02 -7.49168217e+02 3.67035524e+02 48 -1.07601450e+03 2.78819749e+02 5.06997930e+02 | -1.07601450e+03 2.78819749e+02 5.06997930e+02 49 5.88787707e+02 -4.43668856e+02 -2.63321863e+02 | 5.88787707e+02 -4.43668856e+02 -2.63321863e+02 50 4.90714334e+03 -5.93742189e+03 2.13317674e+04 | 4.90714334e+03 -5.93742189e+03 2.13317674e+04 51 1.88323312e+02 2.93637405e+01 1.09907247e+02 | 1.88323312e+02 2.93637405e+01 1.09907247e+02 52 -3.25417414e+03 -4.79848937e+03 -1.86166427e+03 | -3.25417414e+03 -4.79848937e+03 -1.86166427e+03 53 -6.53915947e+04 -5.29198343e+04 1.39585657e+04 | -6.53915947e+04 -5.29198343e+04 1.39585657e+04 54 -6.25837760e+02 1.74949281e+02 4.10767886e+02 | -6.25837760e+02 1.74949281e+02 4.10767886e+02 55 3.06739308e+01 5.86574685e+01 6.67581657e+01 | 3.06739308e+01 5.86574685e+01 6.67581657e+01 56 1.98894361e+05 -4.48104109e+04 1.20593922e+05 | 1.98894361e+05 -4.48104109e+04 1.20593922e+05 57 -3.12012778e+04 2.73965418e+04 -4.74399869e+04 | -3.12012778e+04 2.73965418e+04 -4.74399869e+04 58 2.58198376e+02 -8.53102446e+02 6.79411978e+02 | 2.58198376e+02 -8.53102446e+02 6.79411978e+02 59 3.66252298e+01 6.00145177e+01 -9.41397622e+00 | 3.66252298e+01 6.00145177e+01 -9.41397622e+00 60 -2.97746472e+05 -2.61757356e+05 -5.92743764e+04 | -2.97746472e+05 -2.61757356e+05 -5.92743764e+04 61 3.29323342e+05 2.34934379e+05 1.06413866e+05 | 3.29323342e+05 2.34934379e+05 1.06413866e+05 62 -2.30178108e+05 -1.63929234e+05 -5.10818778e+04 | -2.30178108e+05 -1.63929234e+05 -5.10818778e+04 63 2.98618442e+05 2.22096799e+05 3.93238380e+04 | 2.98618442e+05 2.22096799e+05 3.93238380e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [51, 37, 46, 13, 26, 6, 5, 39, 19, 27, 47, 12, 11, 3, 36, 57, 20, 35, 63, 8, 16, 24, 50, 56, 21, 54, 4, 9, 29, 28, 61, 43, 58, 38, 41, 17, 14, 1, 33, 7, 55, 34, 59, 31, 48, 53, 2, 10, 44, 62, 22, 0, 60, 45, 25, 40, 23, 15, 32, 42, 52, 30, 49, 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)) = 3000910.60132 V(r_1,...,r_N) = 3000910.60132 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 -2.10230667e+03 -8.48748631e+02 -4.58679352e+03 | -2.10230667e+03 -8.48748631e+02 -4.58679352e+03 1 -3.39575647e+05 -2.02292540e+06 -1.01359642e+06 | -3.39575647e+05 -2.02292540e+06 -1.01359642e+06 2 -4.89656922e+03 -5.26903527e+03 -7.77750489e+03 | -4.89656922e+03 -5.26903527e+03 -7.77750489e+03 3 1.44759699e+04 -2.00491920e+04 -8.11479768e+03 | 1.44759699e+04 -2.00491920e+04 -8.11479768e+03 4 1.77320063e+01 -1.14761349e+03 1.88022770e+02 | 1.77320063e+01 -1.14761349e+03 1.88022770e+02 5 -1.50446693e+03 9.76137723e+02 -8.90024358e+02 | -1.50446693e+03 9.76137723e+02 -8.90024358e+02 6 3.40381518e+05 2.02305553e+06 1.01712314e+06 | 3.40381518e+05 2.02305553e+06 1.01712314e+06 7 -4.23528776e+03 -4.42394499e+03 1.97042933e+03 | -4.23528776e+03 -4.42394499e+03 1.97042933e+03 8 -1.26604003e+01 1.23738160e+01 7.19823589e+00 | -1.26604003e+01 1.23738160e+01 7.19823589e+00 9 2.67906315e+04 6.20593394e+02 -1.89806217e+04 | 2.67906315e+04 6.20593394e+02 -1.89806217e+04 10 -1.14038104e+05 -3.62546339e+04 -1.51772572e+05 | -1.14038104e+05 -3.62546339e+04 -1.51772572e+05 11 1.18935779e+05 4.01664966e+04 1.46451842e+05 | 1.18935779e+05 4.01664966e+04 1.46451842e+05 12 3.79940188e+03 -1.79958058e+04 6.16297966e+02 | 3.79940188e+03 -1.79958058e+04 6.16297966e+02 13 9.26249857e+04 -4.23762038e+04 -3.17457134e+04 | 9.26249857e+04 -4.23762038e+04 -3.17457134e+04 14 -3.78519485e+04 1.10241020e+04 1.94239254e+04 | -3.78519485e+04 1.10241020e+04 1.94239254e+04 15 3.84018241e+02 -6.23340232e+02 2.07157338e+01 | 3.84018241e+02 -6.23340232e+02 2.07157338e+01 16 -1.30048738e+04 -1.18360932e+04 -1.66832984e+04 | -1.30048738e+04 -1.18360932e+04 -1.66832984e+04 17 -4.55535849e+02 2.49777009e+04 3.09484577e+03 | -4.55535849e+02 2.49777009e+04 3.09484577e+03 18 -4.03930827e+02 -6.44151725e+01 -1.01601214e+03 | -4.03930827e+02 -6.44151725e+01 -1.01601214e+03 19 3.20390138e+02 6.86943860e+02 3.04050489e+02 | 3.20390138e+02 6.86943860e+02 3.04050489e+02 20 9.96048096e+03 1.36109425e+04 2.29622111e+04 | 9.96048096e+03 1.36109425e+04 2.29622111e+04 21 4.05945952e+05 -5.90672585e+05 -1.00732171e+06 | 4.05945952e+05 -5.90672585e+05 -1.00732171e+06 22 -2.06447408e+03 -8.63557300e+02 -4.30497052e+02 | -2.06447408e+03 -8.63557300e+02 -4.30497052e+02 23 -2.04725352e+03 5.70169991e+03 -3.94548345e+03 | -2.04725352e+03 5.70169991e+03 -3.94548345e+03 24 1.52742309e+02 1.87611053e+02 -1.67941196e+02 | 1.52742309e+02 1.87611053e+02 -1.67941196e+02 25 2.41192841e+04 -1.62718631e+05 7.36648411e+04 | 2.41192841e+04 -1.62718631e+05 7.36648411e+04 26 -4.79971427e+04 1.56546023e+05 -9.28881912e+04 | -4.79971427e+04 1.56546023e+05 -9.28881912e+04 27 2.32243033e+04 7.47976527e+03 1.37051679e+04 | 2.32243033e+04 7.47976527e+03 1.37051679e+04 28 -1.27159858e+07 -7.38163437e+06 -1.11460405e+07 | -1.27159858e+07 -7.38163437e+06 -1.11460405e+07 29 1.27193613e+07 7.38098621e+06 1.11477941e+07 | 1.27193613e+07 7.38098621e+06 1.11477941e+07 30 -2.52197465e+04 -4.88329532e+04 -1.05862276e+05 | -2.52197465e+04 -4.88329532e+04 -1.05862276e+05 31 2.45785443e+04 4.93223913e+04 1.07645142e+05 | 2.45785443e+04 4.93223913e+04 1.07645142e+05 32 -6.11522228e+02 -3.28085330e+02 -1.26716189e+02 | -6.11522228e+02 -3.28085330e+02 -1.26716189e+02 33 -5.77078568e+05 3.68743950e+05 -2.60415868e+05 | -5.77078568e+05 3.68743950e+05 -2.60415868e+05 34 -5.67951463e+04 -1.19313171e+05 -9.29084209e+04 | -5.67951463e+04 -1.19313171e+05 -9.29084209e+04 35 7.21364822e+04 9.41693613e+04 7.02877526e+04 | 7.21364822e+04 9.41693613e+04 7.02877526e+04 36 5.41806214e+05 -4.17259183e+05 6.70482291e+04 | 5.41806214e+05 -4.17259183e+05 6.70482291e+04 37 3.72263326e+04 4.52713823e+04 1.92151118e+05 | 3.72263326e+04 4.52713823e+04 1.92151118e+05 38 -4.85756587e+03 1.07058249e+03 -5.56450587e+01 | -4.85756587e+03 1.07058249e+03 -5.56450587e+01 39 -4.78426467e+03 -1.48798243e+04 1.66371786e+04 | -4.78426467e+03 -1.48798243e+04 1.66371786e+04 40 3.91359683e+03 -5.77347936e+04 -4.60591781e+04 | 3.91359683e+03 -5.77347936e+04 -4.60591781e+04 41 3.76389466e+04 9.63592236e+03 8.21252619e+03 | 3.76389466e+04 9.63592236e+03 8.21252619e+03 42 -8.88427246e+04 4.24107971e+04 3.55137778e+04 | -8.88427246e+04 4.24107971e+04 3.55137778e+04 43 3.85323162e+06 -1.94354458e+06 -1.57939157e+06 | 3.85323162e+06 -1.94354458e+06 -1.57939157e+06 44 -9.34911940e+01 -1.84700490e+03 -1.24730552e+03 | -9.34911940e+01 -1.84700490e+03 -1.24730552e+03 45 8.37032516e+02 1.43554528e+03 1.45866122e+03 | 8.37032516e+02 1.43554528e+03 1.45866122e+03 46 -3.42777421e+04 3.96146581e+04 4.37818194e+04 | -3.42777421e+04 3.96146581e+04 4.37818194e+04 47 -3.02879692e+02 2.62239251e+02 1.46810824e+02 | -3.02879692e+02 2.62239251e+02 1.46810824e+02 48 -7.29387489e+03 -2.61030510e+03 -6.53239670e+03 | -7.29387489e+03 -2.61030510e+03 -6.53239670e+03 49 7.00204919e+03 1.20896006e+03 8.00258150e+03 | 7.00204919e+03 1.20896006e+03 8.00258150e+03 50 -4.02887964e+05 5.85964530e+05 1.01125454e+06 | -4.02887964e+05 5.85964530e+05 1.01125454e+06 51 -4.35716426e+02 1.89658268e+03 4.55913428e+02 | -4.35716426e+02 1.89658268e+03 4.55913428e+02 52 -2.69952826e+04 3.39225522e+04 5.04342948e+03 | -2.69952826e+04 3.39225522e+04 5.04342948e+03 53 7.80263964e+03 8.70696410e+03 8.89628231e+03 | 7.80263964e+03 8.70696410e+03 8.89628231e+03 54 -6.00694192e+03 3.59972616e+03 -3.34678250e+00 | -6.00694192e+03 3.59972616e+03 -3.34678250e+00 55 3.38546007e+03 9.96803307e+02 2.45662503e+03 | 3.38546007e+03 9.96803307e+02 2.45662503e+03 56 -3.84214051e+03 2.92295745e+03 -1.38517251e+04 | -3.84214051e+03 2.92295745e+03 -1.38517251e+04 57 -5.44683699e+04 -4.09728887e+04 2.86417352e+04 | -5.44683699e+04 -4.09728887e+04 2.86417352e+04 58 5.78002813e+04 4.49660694e+04 -2.58654427e+04 | 5.78002813e+04 4.49660694e+04 -2.58654427e+04 59 2.70827282e+03 2.90185390e+03 8.44369514e+02 | 2.70827282e+03 2.90185390e+03 8.44369514e+02 60 -3.85144253e+06 1.94220715e+06 1.58139765e+06 | -3.85144253e+06 1.94220715e+06 1.58139765e+06 61 2.56581670e+01 3.70895321e+01 2.90699000e+01 | 2.56581670e+01 3.70895321e+01 2.90699000e+01 62 -8.37670471e+04 -1.80812471e+05 -2.09380264e+05 | -8.37670471e+04 -1.80812471e+05 -2.09380264e+05 63 8.55918410e+04 1.80538619e+05 2.10426222e+05 | 8.55918410e+04 1.80538619e+05 2.10426222e+05 ------------------------------------------------------------------------------------------------------------------------- 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 = [32, 50, 47, 55, 18, 48, 37, 24, 20, 42, 59, 22, 26, 19, 51, 17, 63, 15, 4, 13, 8, 57, 11, 46, 7, 58, 12, 39, 31, 53, 49, 28, 0, 38, 41, 52, 61, 6, 33, 27, 45, 34, 9, 62, 54, 40, 23, 2, 5, 30, 1, 14, 35, 29, 44, 3, 60, 21, 25, 10, 56, 36, 43, 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)) = 3635.7907161 V(r_1,...,r_N) = 3635.7907161 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 -2.37578205e-01 -5.42547982e-01 -2.60977638e-01 | -2.37578205e-01 -5.42547982e-01 -2.60977638e-01 1 -1.43256648e+01 -1.23264062e+01 9.39192250e+00 | -1.43256648e+01 -1.23264062e+01 9.39192250e+00 2 1.66034489e+01 1.07664349e+01 -1.15618267e+01 | 1.66034489e+01 1.07664349e+01 -1.15618267e+01 3 -6.68134533e+01 -8.74168927e+01 5.70623137e+01 | -6.68134533e+01 -8.74168927e+01 5.70623137e+01 4 -2.67246711e+02 -6.07342974e+02 -2.86896588e+02 | -2.67246711e+02 -6.07342974e+02 -2.86896588e+02 5 2.67516601e+02 6.07008040e+02 2.84730297e+02 | 2.67516601e+02 6.07008040e+02 2.84730297e+02 6 -5.41410705e+00 -5.07176703e-01 -1.76491933e+00 | -5.41410705e+00 -5.07176703e-01 -1.76491933e+00 7 2.32418766e+00 1.15658043e+00 4.53270869e+00 | 2.32418766e+00 1.15658043e+00 4.53270869e+00 8 -6.67827477e-01 -3.00348965e-01 -3.54379942e-01 | -6.67827477e-01 -3.00348965e-01 -3.54379942e-01 9 5.74886931e-01 7.57295454e+00 -1.00630835e+01 | 5.74886931e-01 7.57295454e+00 -1.00630835e+01 10 -1.12181863e-01 -7.89425427e-02 -7.40126368e-02 | -1.12181863e-01 -7.89425427e-02 -7.40126368e-02 11 5.49038101e-01 -4.03742254e-01 -2.68997422e-01 | 5.49038101e-01 -4.03742254e-01 -2.68997422e-01 12 7.34520657e-01 -7.78638251e+00 9.90771357e+00 | 7.34520657e-01 -7.78638251e+00 9.90771357e+00 13 3.24342515e+01 -4.04140089e+01 -5.61152519e+01 | 3.24342515e+01 -4.04140089e+01 -5.61152519e+01 14 2.65996090e-01 -3.11714826e+00 3.22600065e+00 | 2.65996090e-01 -3.11714826e+00 3.22600065e+00 15 2.62164866e+00 -1.59593359e+00 -2.62670949e-01 | 2.62164866e+00 -1.59593359e+00 -2.62670949e-01 16 -3.96056526e-01 -5.60016076e-01 -6.72455449e-01 | -3.96056526e-01 -5.60016076e-01 -6.72455449e-01 17 -1.31071403e+01 -8.31350569e+00 2.01344945e+01 | -1.31071403e+01 -8.31350569e+00 2.01344945e+01 18 1.31793573e+01 8.71991350e+00 -1.99144165e+01 | 1.31793573e+01 8.71991350e+00 -1.99144165e+01 19 1.93191071e-01 4.28344422e-01 1.10021445e-02 | 1.93191071e-01 4.28344422e-01 1.10021445e-02 20 -2.15977530e+03 -1.64789618e+03 -1.33934876e+03 | -2.15977530e+03 -1.64789618e+03 -1.33934876e+03 21 2.15277129e+03 1.65256385e+03 1.33137036e+03 | 2.15277129e+03 1.65256385e+03 1.33137036e+03 22 -1.36150402e+02 -2.11890659e+01 -7.64428511e+01 | -1.36150402e+02 -2.11890659e+01 -7.64428511e+01 23 -1.46546594e+04 1.19825621e+04 -2.19588208e+04 | -1.46546594e+04 1.19825621e+04 -2.19588208e+04 24 6.55150612e+01 9.02814831e+01 -6.10234987e+01 | 6.55150612e+01 9.02814831e+01 -6.10234987e+01 25 8.34549026e+01 -1.33563375e+02 6.46569476e+02 | 8.34549026e+01 -1.33563375e+02 6.46569476e+02 26 -1.20398972e+01 1.39317971e+02 -6.77552420e+02 | -1.20398972e+01 1.39317971e+02 -6.77552420e+02 27 -7.82262336e-03 -1.55404072e-02 3.70641648e-02 | -7.82262336e-03 -1.55404072e-02 3.70641648e-02 28 -2.00880805e+00 -1.34079106e+01 3.58854515e+00 | -2.00880805e+00 -1.34079106e+01 3.58854515e+00 29 6.40452192e+00 6.06861460e+00 3.82276218e+00 | 6.40452192e+00 6.06861460e+00 3.82276218e+00 30 -7.47633236e+01 1.57490290e+00 2.30111654e+01 | -7.47633236e+01 1.57490290e+00 2.30111654e+01 31 -1.22838927e-01 1.15196372e-01 -1.79720779e-01 | -1.22838927e-01 1.15196372e-01 -1.79720779e-01 32 -3.66251364e+00 -6.57242712e+00 -5.87698947e+00 | -3.66251364e+00 -6.57242712e+00 -5.87698947e+00 33 4.09474614e+00 -4.69644220e-01 3.04931860e+00 | 4.09474614e+00 -4.69644220e-01 3.04931860e+00 34 -4.47593991e-01 4.57830403e+00 -2.62397215e+00 | -4.47593991e-01 4.57830403e+00 -2.62397215e+00 35 -5.50222418e+00 2.76620069e+00 -4.81305545e+00 | -5.50222418e+00 2.76620069e+00 -4.81305545e+00 36 9.44288969e-01 -4.07720089e+00 4.17757769e+00 | 9.44288969e-01 -4.07720089e+00 4.17757769e+00 37 8.09177046e-02 7.96772846e-02 1.66761195e-01 | 8.09177046e-02 7.96772846e-02 1.66761195e-01 38 -1.07172758e+00 6.54915396e+00 3.38427009e+00 | -1.07172758e+00 6.54915396e+00 3.38427009e+00 39 7.78114737e-02 -6.32661249e-02 5.16215385e-03 | 7.78114737e-02 -6.32661249e-02 5.16215385e-03 40 -3.01407868e-01 2.45595769e-01 3.68850368e-01 | -3.01407868e-01 2.45595769e-01 3.68850368e-01 41 -3.94793044e+00 -1.75047569e+00 2.44174357e+00 | -3.94793044e+00 -1.75047569e+00 2.44174357e+00 42 -2.90888881e+01 4.07395777e+01 5.17142213e+01 | -2.90888881e+01 4.07395777e+01 5.17142213e+01 43 1.06620329e+00 -3.92066887e+01 -1.18201341e+01 | 1.06620329e+00 -3.92066887e+01 -1.18201341e+01 44 -8.65710938e+01 -2.47452297e+01 -5.10379028e+01 | -8.65710938e+01 -2.47452297e+01 -5.10379028e+01 45 8.66457588e+01 2.43328408e+01 5.13507173e+01 | 8.66457588e+01 2.43328408e+01 5.13507173e+01 46 -2.67882398e+01 -2.77201392e+01 -2.72576591e+01 | -2.67882398e+01 -2.77201392e+01 -2.72576591e+01 47 3.19650061e+01 2.49077274e+01 3.20220427e+01 | 3.19650061e+01 2.49077274e+01 3.20220427e+01 48 -1.00197779e+00 1.79767168e-01 -2.90110439e-02 | -1.00197779e+00 1.79767168e-01 -2.90110439e-02 49 4.18879217e+00 -6.52238439e+00 -4.10366775e+00 | 4.18879217e+00 -6.52238439e+00 -4.10366775e+00 50 1.47911068e+04 -1.19603242e+04 2.20347195e+04 | 1.47911068e+04 -1.19603242e+04 2.20347195e+04 51 -1.14380219e+01 7.75524946e+00 -1.09921623e+01 | -1.14380219e+01 7.75524946e+00 -1.09921623e+01 52 -1.71875770e+02 -1.91941326e+02 -1.17229743e+02 | -1.71875770e+02 -1.91941326e+02 -1.17229743e+02 53 1.71721433e+02 1.92269086e+02 1.17897221e+02 | 1.71721433e+02 1.92269086e+02 1.17897221e+02 54 -4.36031339e+00 6.01496001e+00 4.61757653e+00 | -4.36031339e+00 6.01496001e+00 4.61757653e+00 55 7.78218124e-02 6.79073241e-02 1.06552595e-01 | 7.78218124e-02 6.79073241e-02 1.06552595e-01 56 6.39883147e+00 -1.60557192e+00 8.74734208e+00 | 6.39883147e+00 -1.60557192e+00 8.74734208e+00 57 -4.68479166e+00 -1.57912811e+01 1.48223462e+01 | -4.68479166e+00 -1.57912811e+01 1.48223462e+01 58 2.84371155e+00 1.61234827e+01 -1.42057990e+01 | 2.84371155e+00 1.61234827e+01 -1.42057990e+01 59 2.72900263e-01 2.39402401e-01 2.02890263e-01 | 2.72900263e-01 2.39402401e-01 2.02890263e-01 60 -3.16024783e+02 -8.27593766e+02 -8.89044329e+02 | -3.16024783e+02 -8.27593766e+02 -8.89044329e+02 61 3.16488330e+02 8.68005210e+02 9.02494636e+02 | 3.16488330e+02 8.68005210e+02 9.02494636e+02 62 -2.30344256e+03 7.32382237e+02 -1.25235309e+03 | -2.30344256e+03 7.32382237e+02 -1.25235309e+03 63 2.31494209e+03 -7.40211022e+02 1.26328062e+03 | 2.31494209e+03 -7.40211022e+02 1.26328062e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [6, 50, 63, 34, 21, 8, 0, 44, 5, 59, 12, 17, 10, 20, 42, 43, 49, 11, 39, 35, 13, 4, 33, 57, 52, 31, 27, 26, 61, 60, 62, 25, 55, 22, 3, 19, 47, 41, 48, 18, 53, 37, 14, 15, 7, 56, 58, 36, 38, 16, 1, 54, 24, 40, 51, 32, 45, 23, 46, 9, 29, 28, 30, 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)) = 7499660.31232 V(r_1,...,r_N) = 7499660.31232 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 -1.11994609e+04 -6.97333078e+03 -1.12808311e+04 | -1.11994609e+04 -6.97333078e+03 -1.12808311e+04 1 -5.00206589e+03 -8.49118914e+03 2.87214005e+04 | -5.00206589e+03 -8.49118914e+03 2.87214005e+04 2 1.56108457e+04 1.38039252e+04 -2.01320502e+04 | 1.56108457e+04 1.38039252e+04 -2.01320502e+04 3 2.41530721e+05 -4.32897253e+05 -1.58381309e+05 | 2.41530721e+05 -4.32897253e+05 -1.58381309e+05 4 7.86801489e+02 -1.13989865e+03 2.31326948e+02 | 7.86801489e+02 -1.13989865e+03 2.31326948e+02 5 -2.75248249e+06 -5.59027288e+06 3.61176971e+06 | -2.75248249e+06 -5.59027288e+06 3.61176971e+06 6 -6.73863808e+03 3.99486375e+00 -3.36854936e+03 | -6.73863808e+03 3.99486375e+00 -3.36854936e+03 7 -1.47611834e+07 5.96764187e+06 -9.65403678e+06 | -1.47611834e+07 5.96764187e+06 -9.65403678e+06 8 1.30732864e+02 -2.18628033e+01 -1.40729441e+02 | 1.30732864e+02 -2.18628033e+01 -1.40729441e+02 9 -4.81574518e+06 -4.21235560e+06 5.18427895e+06 | -4.81574518e+06 -4.21235560e+06 5.18427895e+06 10 4.34050948e+06 3.75632810e+06 -5.18631425e+06 | 4.34050948e+06 3.75632810e+06 -5.18631425e+06 11 4.75085659e+05 4.56712758e+05 4.90013837e+02 | 4.75085659e+05 4.56712758e+05 4.90013837e+02 12 -1.34980842e+06 -1.21251203e+06 -7.03167996e+05 | -1.34980842e+06 -1.21251203e+06 -7.03167996e+05 13 1.35177424e+06 1.21016880e+06 7.02564310e+05 | 1.35177424e+06 1.21016880e+06 7.02564310e+05 14 2.73006528e+06 5.62535094e+06 -3.63300002e+06 | 2.73006528e+06 5.62535094e+06 -3.63300002e+06 15 -4.91191122e+05 -1.22773121e+05 5.15181902e+05 | -4.91191122e+05 -1.22773121e+05 5.15181902e+05 16 -1.48550124e+03 -5.18799974e+02 -9.37792109e+02 | -1.48550124e+03 -5.18799974e+02 -9.37792109e+02 17 -1.97958046e+05 1.20760008e+05 -2.13644601e+05 | -1.97958046e+05 1.20760008e+05 -2.13644601e+05 18 -1.31676670e+05 -2.15525880e+05 -3.19897170e+05 | -1.31676670e+05 -2.15525880e+05 -3.19897170e+05 19 1.31713489e+05 2.15854383e+05 3.19392305e+05 | 1.31713489e+05 2.15854383e+05 3.19392305e+05 20 -9.47555261e+04 2.83643842e+05 3.19416625e+05 | -9.47555261e+04 2.83643842e+05 3.19416625e+05 21 -1.20208897e+05 2.20391681e+05 -1.34727410e+05 | -1.20208897e+05 2.20391681e+05 -1.34727410e+05 22 -2.26055006e+02 4.86266205e+02 2.14794852e+02 | -2.26055006e+02 4.86266205e+02 2.14794852e+02 23 -6.12335360e+03 5.46888297e+04 -5.59517910e+04 | -6.12335360e+03 5.46888297e+04 -5.59517910e+04 24 -1.88094767e+05 -2.26392650e+05 -7.24755919e+04 | -1.88094767e+05 -2.26392650e+05 -7.24755919e+04 25 1.71493764e+05 2.05460525e+05 6.76319864e+04 | 1.71493764e+05 2.05460525e+05 6.76319864e+04 26 -2.37076954e+06 -7.99987623e+05 -2.51507244e+06 | -2.37076954e+06 -7.99987623e+05 -2.51507244e+06 27 2.38777574e+06 8.21188655e+05 2.51849250e+06 | 2.38777574e+06 8.21188655e+05 2.51849250e+06 28 4.97117369e+05 1.20611705e+05 -5.22585823e+05 | 4.97117369e+05 1.20611705e+05 -5.22585823e+05 29 6.83439682e+03 -1.63342513e+03 1.06940828e+03 | 6.83439682e+03 -1.63342513e+03 1.06940828e+03 30 -6.04057956e+05 -5.67209605e+05 -4.11932111e+05 | -6.04057956e+05 -5.67209605e+05 -4.11932111e+05 31 5.57836297e+05 6.33674700e+05 3.66466009e+05 | 5.57836297e+05 6.33674700e+05 3.66466009e+05 32 -6.24461583e+03 -6.43743245e+03 -9.63680453e+03 | -6.24461583e+03 -6.43743245e+03 -9.63680453e+03 33 7.17879953e+03 4.19556700e+02 8.19009028e+03 | 7.17879953e+03 4.19556700e+02 8.19009028e+03 34 1.47731121e+07 -5.97514152e+06 9.65359837e+06 | 1.47731121e+07 -5.97514152e+06 9.65359837e+06 35 1.38704223e+05 -2.48545975e+05 -3.85108676e+05 | 1.38704223e+05 -2.48545975e+05 -3.85108676e+05 36 -7.88920151e+03 -3.84225233e+04 -2.25685408e+04 | -7.88920151e+03 -3.84225233e+04 -2.25685408e+04 37 9.19001685e+02 3.61631410e+04 3.13900182e+04 | 9.19001685e+02 3.61631410e+04 3.13900182e+04 38 -3.38422713e+03 2.40306798e+03 4.06102568e+03 | -3.38422713e+03 2.40306798e+03 4.06102568e+03 39 -7.52204179e+03 -7.46501458e+02 3.41458044e+03 | -7.52204179e+03 -7.46501458e+02 3.41458044e+03 40 2.28269370e+04 -4.12509061e+04 1.81757271e+04 | 2.28269370e+04 -4.12509061e+04 1.81757271e+04 41 6.42836438e+06 -1.76336681e+06 -4.64135002e+06 | 6.42836438e+06 -1.76336681e+06 -4.64135002e+06 42 -1.69333312e+05 -5.57735060e+04 -1.05364676e+05 | -1.69333312e+05 -5.57735060e+04 -1.05364676e+05 43 1.82010492e+05 6.80416833e+04 9.62382784e+04 | 1.82010492e+05 6.80416833e+04 9.62382784e+04 44 4.10966629e+05 -7.09612862e+05 1.95082899e+05 | 4.10966629e+05 -7.09612862e+05 1.95082899e+05 45 3.39106243e+01 7.24220976e+00 3.97153577e+01 | 3.39106243e+01 7.24220976e+00 3.97153577e+01 46 -6.84407076e+06 2.46272185e+06 4.45003331e+06 | -6.84407076e+06 2.46272185e+06 4.45003331e+06 47 -2.98461424e+06 -4.19951158e+06 3.90398418e+06 | -2.98461424e+06 -4.19951158e+06 3.90398418e+06 48 -1.40552835e+04 2.87196899e+03 -7.50423288e+03 | -1.40552835e+04 2.87196899e+03 -7.50423288e+03 49 -1.09349240e+05 -1.72461321e+05 1.55238433e+05 | -1.09349240e+05 -1.72461321e+05 1.55238433e+05 50 1.20888443e+05 1.26567181e+05 -8.93733957e+04 | 1.20888443e+05 1.26567181e+05 -8.93733957e+04 51 -7.05286815e+03 1.37333971e+04 -2.57625214e+04 | -7.05286815e+03 1.37333971e+04 -2.57625214e+04 52 -1.42055561e+05 2.38374781e+05 3.86149776e+05 | -1.42055561e+05 2.38374781e+05 3.86149776e+05 53 -1.17353220e+03 -6.24188349e+05 2.69476959e+04 | -1.17353220e+03 -6.24188349e+05 2.69476959e+04 54 -2.82532782e+06 -2.22611362e+06 -3.38996643e+06 | -2.82532782e+06 -2.22611362e+06 -3.38996643e+06 55 2.82434507e+06 2.22838474e+06 3.39185109e+06 | 2.82434507e+06 2.22838474e+06 3.39185109e+06 56 1.69276707e+05 -1.85251217e+05 1.90907630e+05 | 1.69276707e+05 -1.85251217e+05 1.90907630e+05 57 -5.56815559e+03 4.84712343e+04 -3.37527194e+04 | -5.56815559e+03 4.84712343e+04 -3.37527194e+04 58 4.18742978e+04 -6.13459497e+04 4.33987147e+04 | 4.18742978e+04 -6.13459497e+04 4.33987147e+04 59 2.21148950e+03 1.99355758e+03 1.13394501e+03 | 2.21148950e+03 1.99355758e+03 1.13394501e+03 60 2.98341109e+06 4.14189456e+06 -3.87575762e+06 | 2.98341109e+06 4.14189456e+06 -3.87575762e+06 61 6.02601076e+03 6.48004275e+03 8.40473151e+03 | 6.02601076e+03 6.48004275e+03 8.40473151e+03 62 4.70428018e+03 6.20735499e+05 -8.09091620e+03 | 4.70428018e+03 6.20735499e+05 -8.09091620e+03 63 1.12292247e+04 8.40732267e+02 7.12235879e+03 | 1.12292247e+04 8.40732267e+02 7.12235879e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [6, 30, 27, 21, 42, 20, 0, 50, 28, 18, 44, 57, 14, 43, 12, 33, 32, 62, 9, 38, 5, 3, 61, 37, 63, 46, 60, 2, 8, 47, 1, 54, 16, 15, 40, 45, 56, 23, 19, 51, 34, 55, 4, 13, 10, 35, 25, 29, 58, 59, 7, 39, 53, 52, 31, 41, 36, 11, 48, 49, 26, 22, 17, 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)) = 750213.516133 V(r_1,...,r_N) = 750213.516133 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 -7.94075222e+02 -1.15876714e+03 -2.70569634e+02 | -7.94075222e+02 -1.15876714e+03 -2.70569634e+02 1 7.64343248e+02 5.86434665e+02 -1.36063196e+02 | 7.64343248e+02 5.86434665e+02 -1.36063196e+02 2 1.47052337e+02 1.31595726e+02 -4.63825751e+02 | 1.47052337e+02 1.31595726e+02 -4.63825751e+02 3 -8.51764913e+05 9.94047281e+05 -1.42214958e+06 | -8.51764913e+05 9.94047281e+05 -1.42214958e+06 4 1.67455535e+02 -1.97899738e+02 2.02989057e+02 | 1.67455535e+02 -1.97899738e+02 2.02989057e+02 5 -9.34654806e+03 -1.54044573e+04 2.62984599e+04 | -9.34654806e+03 -1.54044573e+04 2.62984599e+04 6 -3.36525208e+04 -7.16993259e+03 -6.68088361e+04 | -3.36525208e+04 -7.16993259e+03 -6.68088361e+04 7 3.30345351e+04 7.29750885e+03 6.73051290e+04 | 3.30345351e+04 7.29750885e+03 6.73051290e+04 8 -2.19885319e+03 -5.14255496e+03 -1.53151712e+03 | -2.19885319e+03 -5.14255496e+03 -1.53151712e+03 9 2.60023402e+03 4.58066816e+03 9.22839914e+02 | 2.60023402e+03 4.58066816e+03 9.22839914e+02 10 -1.58739968e+02 -1.45157734e+03 -1.52927354e+03 | -1.58739968e+02 -1.45157734e+03 -1.52927354e+03 11 2.61344518e+02 1.36005184e+03 1.37494312e+03 | 2.61344518e+02 1.36005184e+03 1.37494312e+03 12 -2.42049505e+03 -1.57539549e+03 -2.71098230e+03 | -2.42049505e+03 -1.57539549e+03 -2.71098230e+03 13 2.42474748e+03 1.56362910e+03 2.70621487e+03 | 2.42474748e+03 1.56362910e+03 2.70621487e+03 14 8.60850654e+05 -9.78085113e+05 1.39668047e+06 | 8.60850654e+05 -9.78085113e+05 1.39668047e+06 15 -1.67465868e+04 1.02486876e+03 2.22368871e+03 | -1.67465868e+04 1.02486876e+03 2.22368871e+03 16 -3.45827072e+01 -2.36895027e+01 -2.00153887e+01 | -3.45827072e+01 -2.36895027e+01 -2.00153887e+01 17 -5.35653345e+04 -9.57080547e+04 4.46306658e+04 | -5.35653345e+04 -9.57080547e+04 4.46306658e+04 18 5.40867576e+04 9.52542765e+04 -4.56147318e+04 | 5.40867576e+04 9.52542765e+04 -4.56147318e+04 19 -1.30433246e+03 1.41709983e+03 -1.39113153e+03 | -1.30433246e+03 1.41709983e+03 -1.39113153e+03 20 1.87566237e+02 2.30870147e+02 -8.91934356e+01 | 1.87566237e+02 2.30870147e+02 -8.91934356e+01 21 -2.93452437e+04 -2.34136207e+04 7.42677592e+03 | -2.93452437e+04 -2.34136207e+04 7.42677592e+03 22 -8.87352634e+02 3.67717118e+02 5.79858302e+02 | -8.87352634e+02 3.67717118e+02 5.79858302e+02 23 6.06503202e+01 2.03535992e+02 2.23615089e+01 | 6.06503202e+01 2.03535992e+02 2.23615089e+01 24 8.97312236e+00 7.48569138e+01 -9.17744069e+01 | 8.97312236e+00 7.48569138e+01 -9.17744069e+01 25 -4.10424780e+01 8.57673855e+00 -8.58632009e+02 | -4.10424780e+01 8.57673855e+00 -8.58632009e+02 26 -7.37539738e+03 -1.36753204e+03 -3.40990660e+03 | -7.37539738e+03 -1.36753204e+03 -3.40990660e+03 27 7.40225830e+03 1.42164134e+03 3.36247669e+03 | 7.40225830e+03 1.42164134e+03 3.36247669e+03 28 1.43994586e+03 9.70273057e+03 -1.06542534e+04 | 1.43994586e+03 9.70273057e+03 -1.06542534e+04 29 1.45251247e+05 -8.44324270e+04 -3.63715283e+04 | 1.45251247e+05 -8.44324270e+04 -3.63715283e+04 30 3.02420079e+04 2.20619384e+04 -5.98905600e+03 | 3.02420079e+04 2.20619384e+04 -5.98905600e+03 31 -6.41148479e+02 1.44612828e+03 2.07691198e+02 | -6.41148479e+02 1.44612828e+03 2.07691198e+02 32 -2.17719040e+04 -1.69550520e+04 -6.54341965e+04 | -2.17719040e+04 -1.69550520e+04 -6.54341965e+04 33 1.37637961e+04 2.03359440e+04 6.62579932e+04 | 1.37637961e+04 2.03359440e+04 6.62579932e+04 34 5.94705223e+02 6.94573558e+02 -6.17445959e+02 | 5.94705223e+02 6.94573558e+02 -6.17445959e+02 35 1.22983693e+01 -1.91752408e+01 2.08065913e+01 | 1.22983693e+01 -1.91752408e+01 2.08065913e+01 36 7.25062301e+03 -4.31166032e+03 -3.52989022e+02 | 7.25062301e+03 -4.31166032e+03 -3.52989022e+02 37 -9.10589601e+01 -6.28665963e+01 1.56050107e+02 | -9.10589601e+01 -6.28665963e+01 1.56050107e+02 38 -4.34438367e+03 -1.33819001e+03 -1.07758859e+03 | -4.34438367e+03 -1.33819001e+03 -1.07758859e+03 39 4.32131534e+03 1.34346292e+03 1.10888731e+03 | 4.32131534e+03 1.34346292e+03 1.10888731e+03 40 -2.25281870e+02 -1.58177662e+02 -5.32541234e+02 | -2.25281870e+02 -1.58177662e+02 -5.32541234e+02 41 -1.38097543e+04 1.65045767e+04 -3.10348232e+04 | -1.38097543e+04 1.65045767e+04 -3.10348232e+04 42 1.53915735e+04 -1.11766426e+04 8.73627424e+03 | 1.53915735e+04 -1.11766426e+04 8.73627424e+03 43 2.12327974e+02 -1.03831583e+02 2.12859688e+02 | 2.12327974e+02 -1.03831583e+02 2.12859688e+02 44 1.21423856e+04 -1.90473616e+04 3.07824225e+04 | 1.21423856e+04 -1.90473616e+04 3.07824225e+04 45 2.01235976e+03 2.44481387e+03 7.45456659e+02 | 2.01235976e+03 2.44481387e+03 7.45456659e+02 46 -6.49746219e+02 -5.17906290e+02 -1.18561178e+03 | -6.49746219e+02 -5.17906290e+02 -1.18561178e+03 47 1.81219655e+02 2.02257332e+02 1.54913837e+03 | 1.81219655e+02 2.02257332e+02 1.54913837e+03 48 -5.08280362e+02 -4.32677810e+02 -8.36651346e+01 | -5.08280362e+02 -4.32677810e+02 -8.36651346e+01 49 -3.19154469e+06 -1.93436625e+06 2.10887788e+06 | -3.19154469e+06 -1.93436625e+06 2.10887788e+06 50 3.18108159e+06 1.92693230e+06 -2.11178308e+06 | 3.18108159e+06 1.92693230e+06 -2.11178308e+06 51 1.06376893e+04 8.47016434e+03 2.46052663e+03 | 1.06376893e+04 8.47016434e+03 2.46052663e+03 52 -2.41564121e+02 -4.64305386e+02 4.38600307e+02 | -2.41564121e+02 -4.64305386e+02 4.38600307e+02 53 -4.45407484e+04 2.02150693e+04 1.13370457e+05 | -4.45407484e+04 2.02150693e+04 1.13370457e+05 54 -2.91080144e+02 -4.22943125e+02 -2.14187067e+02 | -2.91080144e+02 -4.22943125e+02 -2.14187067e+02 55 2.85567353e+02 4.26233836e+02 2.19691348e+02 | 2.85567353e+02 4.26233836e+02 2.19691348e+02 56 -3.47857105e+01 -1.59212248e+01 -1.18605193e+02 | -3.47857105e+01 -1.59212248e+01 -1.18605193e+02 57 2.65817530e+02 -2.45013060e+01 -8.85385044e+01 | 2.65817530e+02 -2.45013060e+01 -8.85385044e+01 58 -1.45009078e+05 8.19647904e+04 3.51372924e+04 | -1.45009078e+05 8.19647904e+04 3.51372924e+04 59 8.66981665e+02 1.51846120e+03 1.60701137e+03 | 8.66981665e+02 1.51846120e+03 1.60701137e+03 60 -4.05908725e+05 -5.72315574e+05 -4.00646598e+05 | -4.05908725e+05 -5.72315574e+05 -4.00646598e+05 61 4.06486045e+05 5.73086747e+05 4.00432096e+05 | 4.06486045e+05 5.73086747e+05 4.00432096e+05 62 4.47673852e+04 -2.01028421e+04 -1.12814235e+05 | 4.47673852e+04 -2.01028421e+04 -1.12814235e+05 63 4.47944673e+01 4.60890863e+01 1.69630936e+01 | 4.47944673e+01 4.60890863e+01 1.69630936e+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 = [8, 17, 22, 56, 53, 26, 32, 44, 0, 27, 21, 54, 39, 18, 60, 30, 63, 1, 13, 47, 36, 10, 2, 59, 35, 42, 5, 9, 38, 41, 15, 48, 6, 45, 52, 24, 20, 49, 28, 12, 61, 29, 25, 55, 7, 33, 50, 19, 31, 37, 46, 62, 34, 4, 11, 43, 3, 58, 57, 23, 14, 40, 51, 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)) = 12876.0759165 V(r_1,...,r_N) = 12876.0759165 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 2.63154247e-01 2.43005795e-01 2.24995391e-01 | 2.63154247e-01 2.43005795e-01 2.24995391e-01 1 -5.43425551e+00 -7.57339119e+00 1.08599396e+01 | -5.43425551e+00 -7.57339119e+00 1.08599396e+01 2 8.57367088e+00 6.45548279e+00 -1.21314128e+01 | 8.57367088e+00 6.45548279e+00 -1.21314128e+01 3 -5.93838322e+00 -6.12461852e+01 8.88204748e+00 | -5.93838322e+00 -6.12461852e+01 8.88204748e+00 4 8.66770930e-01 -1.17995553e+00 6.03468497e-01 | 8.66770930e-01 -1.17995553e+00 6.03468497e-01 5 -6.88135012e+01 3.57650422e+01 -5.39285235e+01 | -6.88135012e+01 3.57650422e+01 -5.39285235e+01 6 -9.55095985e+00 1.16649292e-01 -1.70824374e+01 | -9.55095985e+00 1.16649292e-01 -1.70824374e+01 7 -8.01517403e+00 -2.35605863e+01 3.91213869e+00 | -8.01517403e+00 -2.35605863e+01 3.91213869e+00 8 -1.71193015e+01 -1.12473817e+01 -2.21521004e+01 | -1.71193015e+01 -1.12473817e+01 -2.21521004e+01 9 -1.34155798e+02 1.33553083e+02 -2.23568930e+02 | -1.34155798e+02 1.33553083e+02 -2.23568930e+02 10 3.76193570e-01 5.17155930e-01 -1.58022972e-01 | 3.76193570e-01 5.17155930e-01 -1.58022972e-01 11 9.12993402e-01 -1.21163335e+00 -4.70052878e-01 | 9.12993402e-01 -1.21163335e+00 -4.70052878e-01 12 1.48233793e+02 -1.23175867e+02 2.44885939e+02 | 1.48233793e+02 -1.23175867e+02 2.44885939e+02 13 2.70505370e+01 -2.27448468e+01 -1.74245703e+01 | 2.70505370e+01 -2.27448468e+01 -1.74245703e+01 14 -6.61780908e+02 -5.79357154e+02 -7.44211039e+01 | -6.61780908e+02 -5.79357154e+02 -7.44211039e+01 15 6.74378393e+02 5.95003022e+02 7.26575306e+01 | 6.74378393e+02 5.95003022e+02 7.26575306e+01 16 -5.68862028e+03 -6.00927421e+03 -9.31204660e+03 | -5.68862028e+03 -6.00927421e+03 -9.31204660e+03 17 5.68466870e+03 6.01039428e+03 9.30892440e+03 | 5.68466870e+03 6.01039428e+03 9.30892440e+03 18 -3.32888287e+00 -3.74638377e+00 -4.26192435e+00 | -3.32888287e+00 -3.74638377e+00 -4.26192435e+00 19 -3.67715857e+01 3.81925932e+01 1.00162847e+00 | -3.67715857e+01 3.81925932e+01 1.00162847e+00 20 2.97483925e+00 -2.43807452e+00 3.57442761e+00 | 2.97483925e+00 -2.43807452e+00 3.57442761e+00 21 1.86709054e+00 -7.25349479e-01 -3.56322025e+00 | 1.86709054e+00 -7.25349479e-01 -3.56322025e+00 22 -6.61514862e+01 -3.07048526e+01 -7.31356880e+00 | -6.61514862e+01 -3.07048526e+01 -7.31356880e+00 23 6.67565459e+01 3.01220641e+01 7.15804908e+00 | 6.67565459e+01 3.01220641e+01 7.15804908e+00 24 7.27542211e-02 5.81884792e+01 -1.02291492e+01 | 7.27542211e-02 5.81884792e+01 -1.02291492e+01 25 9.80701391e+00 -1.30719139e+00 -6.43915325e-01 | 9.80701391e+00 -1.30719139e+00 -6.43915325e-01 26 1.56548694e-02 3.49888531e-02 3.09668885e-01 | 1.56548694e-02 3.49888531e-02 3.09668885e-01 27 -2.39461397e-01 -2.77207342e-01 -1.87058393e-02 | -2.39461397e-01 -2.77207342e-01 -1.87058393e-02 28 -1.27170282e+03 -7.67836484e+02 -1.13313827e+03 | -1.27170282e+03 -7.67836484e+02 -1.13313827e+03 29 1.27499466e+03 7.71238339e+02 1.13283272e+03 | 1.27499466e+03 7.71238339e+02 1.13283272e+03 30 2.63059076e+01 -3.66769016e+01 -4.60541945e+00 | 2.63059076e+01 -3.66769016e+01 -4.60541945e+00 31 8.97737029e+00 7.70817155e+00 1.01572507e+01 | 8.97737029e+00 7.70817155e+00 1.01572507e+01 32 2.00688137e-01 2.43306837e-01 1.99041908e-02 | 2.00688137e-01 2.43306837e-01 1.99041908e-02 33 8.79607867e-02 5.85999610e-02 -7.16169953e-02 | 8.79607867e-02 5.85999610e-02 -7.16169953e-02 34 1.77844237e+01 3.55103788e+00 5.62852308e+00 | 1.77844237e+01 3.55103788e+00 5.62852308e+00 35 -3.52032315e+02 -2.58359763e+02 3.23577493e+02 | -3.52032315e+02 -2.58359763e+02 3.23577493e+02 36 -7.66501660e-01 -8.15720088e-01 -1.29034060e+00 | -7.66501660e-01 -8.15720088e-01 -1.29034060e+00 37 -2.87953304e-01 3.93931906e-02 1.92470599e+00 | -2.87953304e-01 3.93931906e-02 1.92470599e+00 38 -4.62343505e+01 -4.60934375e+01 -3.09092989e+01 | -4.62343505e+01 -4.60934375e+01 -3.09092989e+01 39 3.70576874e+01 4.07888188e+01 4.36246977e+01 | 3.70576874e+01 4.07888188e+01 4.36246977e+01 40 3.05901327e+01 -7.22172693e+01 2.40814199e+01 | 3.05901327e+01 -7.22172693e+01 2.40814199e+01 41 2.25337709e+01 1.68370836e+01 3.22689049e+01 | 2.25337709e+01 1.68370836e+01 3.22689049e+01 42 -2.52760755e+01 2.44726508e+01 1.94133970e+01 | -2.52760755e+01 2.44726508e+01 1.94133970e+01 43 7.52942590e+04 -5.53901481e+04 -8.94241049e+04 | 7.52942590e+04 -5.53901481e+04 -8.94241049e+04 44 -1.12244503e+02 -1.50492516e+01 -1.49103102e+02 | -1.12244503e+02 -1.50492516e+01 -1.49103102e+02 45 1.11973219e+02 1.53191573e+01 1.48837241e+02 | 1.11973219e+02 1.53191573e+01 1.48837241e+02 46 -2.41922474e+02 -1.29812354e+02 -2.47285583e+02 | -2.41922474e+02 -1.29812354e+02 -2.47285583e+02 47 2.44145387e+02 1.28940153e+02 2.48408922e+02 | 2.44145387e+02 1.28940153e+02 2.48408922e+02 48 -2.65716322e+00 2.29881541e+01 8.62814661e+00 | -2.65716322e+00 2.29881541e+01 8.62814661e+00 49 -3.34463411e+02 -3.41866426e+01 1.58616476e+02 | -3.34463411e+02 -3.41866426e+01 1.58616476e+02 50 -2.50139269e+03 -4.11592435e+03 -7.59204444e+02 | -2.50139269e+03 -4.11592435e+03 -7.59204444e+02 51 2.83150628e+03 4.15758491e+03 6.00425040e+02 | 2.83150628e+03 4.15758491e+03 6.00425040e+02 52 1.24017900e+01 -2.10560310e+00 -1.17396890e+01 | 1.24017900e+01 -2.10560310e+00 -1.17396890e+01 53 1.00989035e+00 3.12942567e-01 7.98702035e-01 | 1.00989035e+00 3.12942567e-01 7.98702035e-01 54 -8.22939385e+00 -2.85206809e+00 -5.57155007e+00 | -8.22939385e+00 -2.85206809e+00 -5.57155007e+00 55 7.63872354e+00 2.72985943e+00 5.77543427e+00 | 7.63872354e+00 2.72985943e+00 5.77543427e+00 56 3.44904670e+02 2.55656131e+02 -3.31244175e+02 | 3.44904670e+02 2.55656131e+02 -3.31244175e+02 57 -3.72567532e+00 -7.13198426e+00 1.25475556e+01 | -3.72567532e+00 -7.13198426e+00 1.25475556e+01 58 7.02535608e+00 1.27510373e+01 -8.08621350e+00 | 7.02535608e+00 1.27510373e+01 -8.08621350e+00 59 8.89525054e-01 2.46762120e-01 6.38152504e-01 | 8.89525054e-01 2.46762120e-01 6.38152504e-01 60 -7.52943003e+04 5.53894259e+04 8.94244262e+04 | -7.52943003e+04 5.53894259e+04 8.94244262e+04 61 -2.16996420e-01 -1.16416869e-01 -3.43538959e-01 | -2.16996420e-01 -1.16416869e-01 -3.43538959e-01 62 -1.18969595e+02 -1.34904268e+02 -1.63511754e+02 | -1.18969595e+02 -1.34904268e+02 -1.63511754e+02 63 1.19237647e+02 1.34522641e+02 1.63999021e+02 | 1.19237647e+02 1.34522641e+02 1.63999021e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [40, 2, 1, 24, 53, 21, 62, 14, 58, 30, 43, 34, 56, 29, 7, 33, 42, 52, 61, 31, 35, 5, 45, 32, 3, 63, 51, 47, 38, 13, 9, 19, 23, 15, 11, 20, 46, 60, 28, 55, 0, 49, 16, 10, 48, 22, 36, 27, 44, 41, 54, 26, 17, 4, 50, 39, 12, 59, 8, 57, 37, 18, 6, 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)) = 2722242.76875 V(r_1,...,r_N) = 2722242.76875 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 -9.20199324e+03 -6.22619966e+03 -1.04354431e+04 | -9.20199324e+03 -6.22619966e+03 -1.04354431e+04 1 4.40603263e+03 2.16370424e+03 1.20916176e+04 | 4.40603263e+03 2.16370424e+03 1.20916176e+04 2 4.25221918e+03 2.26700509e+03 -4.10635052e+03 | 4.25221918e+03 2.26700509e+03 -4.10635052e+03 3 2.92501647e+04 -3.84738158e+04 -2.46760913e+04 | 2.92501647e+04 -3.84738158e+04 -2.46760913e+04 4 5.80629430e+02 -7.92930433e+02 3.46285393e+02 | 5.80629430e+02 -7.92930433e+02 3.46285393e+02 5 -2.46160625e+05 5.11346139e+05 -8.47115498e+05 | -2.46160625e+05 5.11346139e+05 -8.47115498e+05 6 -2.37475404e+06 -3.88548539e+06 -1.38567104e+06 | -2.37475404e+06 -3.88548539e+06 -1.38567104e+06 7 2.36593574e+06 3.88584474e+06 1.37584539e+06 | 2.36593574e+06 3.88584474e+06 1.37584539e+06 8 -2.78396199e+04 -7.48249691e+04 -8.87072890e+04 | -2.78396199e+04 -7.48249691e+04 -8.87072890e+04 9 1.13112748e+05 -1.85059382e+05 -5.62991369e+04 | 1.13112748e+05 -1.85059382e+05 -5.62991369e+04 10 1.12573392e+03 8.75068884e+02 -1.15435007e+03 | 1.12573392e+03 8.75068884e+02 -1.15435007e+03 11 6.34639201e+03 4.69936903e+02 -3.79664476e+03 | 6.34639201e+03 4.69936903e+02 -3.79664476e+03 12 -1.30777288e+04 -1.25791923e+04 -2.11438047e+04 | -1.30777288e+04 -1.25791923e+04 -2.11438047e+04 13 1.45366224e+04 1.17397354e+04 2.15096553e+04 | 1.45366224e+04 1.17397354e+04 2.15096553e+04 14 -9.02653328e+04 2.53251697e+05 1.35944643e+05 | -9.02653328e+04 2.53251697e+05 1.35944643e+05 15 -8.81459525e+05 -1.29637621e+06 1.69346364e+06 | -8.81459525e+05 -1.29637621e+06 1.69346364e+06 16 -5.09467368e+02 -7.40473156e+02 -3.83115125e+02 | -5.09467368e+02 -7.40473156e+02 -3.83115125e+02 17 -8.00149329e+05 -6.52207957e+05 2.15898994e+06 | -8.00149329e+05 -6.52207957e+05 2.15898994e+06 18 7.99371206e+05 6.54407885e+05 -2.15998984e+06 | 7.99371206e+05 6.54407885e+05 -2.15998984e+06 19 -1.81462907e+02 5.34698432e+02 -4.27850111e+02 | -1.81462907e+02 5.34698432e+02 -4.27850111e+02 20 -2.65199417e+04 3.90348110e+04 2.56096527e+04 | -2.65199417e+04 3.90348110e+04 2.56096527e+04 21 -1.03446072e+06 2.31943600e+06 -3.47265317e+06 | -1.03446072e+06 2.31943600e+06 -3.47265317e+06 22 -1.54439075e+05 -3.52147897e+04 -1.14641003e+05 | -1.54439075e+05 -3.52147897e+04 -1.14641003e+05 23 8.52266210e+04 9.96325606e+04 3.75932183e+04 | 8.52266210e+04 9.96325606e+04 3.75932183e+04 24 -2.18864005e+02 -2.00887876e+02 -1.42197619e+03 | -2.18864005e+02 -2.00887876e+02 -1.42197619e+03 25 3.26244993e+03 -4.88009922e+03 -4.67266663e+03 | 3.26244993e+03 -4.88009922e+03 -4.67266663e+03 26 -1.00669588e+06 -1.68658707e+06 -6.82797623e+05 | -1.00669588e+06 -1.68658707e+06 -6.82797623e+05 27 1.01204994e+06 1.69174050e+06 6.78823526e+05 | 1.01204994e+06 1.69174050e+06 6.78823526e+05 28 8.83469575e+05 1.30069792e+06 -1.68299106e+06 | 8.83469575e+05 1.30069792e+06 -1.68299106e+06 29 1.57702945e+05 -8.40538237e+04 -2.75151775e+04 | 1.57702945e+05 -8.40538237e+04 -2.75151775e+04 30 5.20331932e+02 1.85136849e+04 -1.51327670e+04 | 5.20331932e+02 1.85136849e+04 -1.51327670e+04 31 -3.78187365e+03 8.80880803e+03 -3.33150994e+02 | -3.78187365e+03 8.80880803e+03 -3.33150994e+02 32 2.92955001e+00 4.07030331e+00 -8.66354696e+00 | 2.92955001e+00 4.07030331e+00 -8.66354696e+00 33 -2.47718086e+03 5.30541253e+03 -4.00951866e+03 | -2.47718086e+03 5.30541253e+03 -4.00951866e+03 34 -7.09217195e+04 -2.06907735e+04 -4.55110140e+04 | -7.09217195e+04 -2.06907735e+04 -4.55110140e+04 35 7.08561599e+04 2.46808603e+03 5.82699731e+04 | 7.08561599e+04 2.46808603e+03 5.82699731e+04 36 -1.73374494e+04 -1.39160872e+04 -7.17553091e+03 | -1.73374494e+04 -1.39160872e+04 -7.17553091e+03 37 8.39787464e+02 -1.69142208e+04 3.67717213e+04 | 8.39787464e+02 -1.69142208e+04 3.67717213e+04 38 -1.17538704e+03 -1.42152100e+03 -3.25921508e+02 | -1.17538704e+03 -1.42152100e+03 -3.25921508e+02 39 -3.31808193e+05 -6.93823773e+04 1.39398954e+05 | -3.31808193e+05 -6.93823773e+04 1.39398954e+05 40 2.41728236e+05 -5.14247248e+05 8.51021718e+05 | 2.41728236e+05 -5.14247248e+05 8.51021718e+05 41 -2.85064364e+05 -1.70972178e+05 1.24463901e+05 | -2.85064364e+05 -1.70972178e+05 1.24463901e+05 42 -1.32641589e+05 -1.81137474e+05 -2.35038436e+05 | -1.32641589e+05 -1.81137474e+05 -2.35038436e+05 43 4.20594151e+05 3.52346936e+05 1.08374005e+05 | 4.20594151e+05 3.52346936e+05 1.08374005e+05 44 -2.56368242e+06 -3.02037343e+06 -1.81538862e+06 | -2.56368242e+06 -3.02037343e+06 -1.81538862e+06 45 2.56368717e+06 3.02037101e+06 1.81538631e+06 | 2.56368717e+06 3.02037101e+06 1.81538631e+06 46 1.62494306e+04 2.44222542e+04 -2.23546553e+04 | 1.62494306e+04 2.44222542e+04 -2.23546553e+04 47 -5.55704749e+03 -6.29364453e+03 1.78226193e+02 | -5.55704749e+03 -6.29364453e+03 1.78226193e+02 48 -2.90901979e+04 -4.49062223e+04 -3.09147663e+04 | -2.90901979e+04 -4.49062223e+04 -3.09147663e+04 49 2.63779004e+04 4.64520432e+04 3.40752916e+04 | 2.63779004e+04 4.64520432e+04 3.40752916e+04 50 6.59856281e+04 -6.67708008e+04 7.42147833e+04 | 6.59856281e+04 -6.67708008e+04 7.42147833e+04 51 2.97629342e+03 2.90881170e+03 2.89830095e+03 | 2.97629342e+03 2.90881170e+03 2.89830095e+03 52 3.30414038e+05 6.80861633e+04 -1.40277997e+05 | 3.30414038e+05 6.80861633e+04 -1.40277997e+05 53 2.19489351e+03 2.63093277e+03 1.67935099e+03 | 2.19489351e+03 2.63093277e+03 1.67935099e+03 54 -3.29688441e+02 -1.52135570e+01 -1.34080736e+02 | -3.29688441e+02 -1.52135570e+01 -1.34080736e+02 55 2.73428520e+02 1.53687468e+02 2.16416214e+02 | 2.73428520e+02 1.53687468e+02 2.16416214e+02 56 1.02655360e+06 -2.32157993e+06 3.48799558e+06 | 1.02655360e+06 -2.32157993e+06 3.48799558e+06 57 4.94611105e+04 -5.62956819e+04 -8.86316443e+04 | 4.94611105e+04 -5.62956819e+04 -8.86316443e+04 58 -1.51743003e+05 7.76299889e+04 2.70043424e+04 | -1.51743003e+05 7.76299889e+04 2.70043424e+04 59 3.46508524e+00 -8.97411029e+00 -1.16030177e+01 | 3.46508524e+00 -8.97411029e+00 -1.16030177e+01 60 -8.51245706e+03 -8.10671932e+03 -1.38811729e+04 | -8.51245706e+03 -8.10671932e+03 -1.38811729e+04 61 1.49846041e+04 1.50270148e+04 1.42523410e+04 | 1.49846041e+04 1.50270148e+04 1.42523410e+04 62 -4.42902353e+04 5.80913193e+04 9.32449626e+04 | -4.42902353e+04 5.80913193e+04 9.32449626e+04 63 1.42449283e+01 7.30673955e+01 6.49314219e+01 | 1.42449283e+01 7.30673955e+01 6.49314219e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- 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 (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [42, 4, 123, 67, 1, 98, 130, 191, 64, 9, 154, 170, 78, 36, 129, 211, 177, 24, 69, 187, 43, 68, 22, 152, 17, 81, 137, 113, 158, 128, 146, 56, 86, 96, 180, 207, 13, 161, 38, 39, 153, 140, 0, 20, 183, 115, 46, 47, 196, 136, 172, 108, 166, 89, 182, 66, 31, 164, 190, 59, 97, 142, 202, 201, 8, 179, 55, 3, 21, 18, 186, 126, 87, 119, 117, 193, 76, 111, 12, 156, 212, 25, 102, 206, 139, 165, 32, 72, 178, 53, 194, 200, 122, 104, 162, 160, 33, 60, 5, 155, 184, 124, 82, 145, 93, 174, 173, 107, 51, 147, 195, 77, 171, 27, 149, 45, 138, 74, 168, 73, 120, 121, 92, 2, 101, 157, 71, 185, 29, 14, 6, 198, 167, 133, 169, 135, 49, 26, 116, 84, 41, 141, 61, 159, 189, 103, 30, 109, 203, 114, 176, 151, 23, 40, 10, 99, 79, 125, 28, 143, 95, 37, 94, 188, 57, 85, 52, 132, 118, 134, 11, 112, 50, 106, 105, 199, 150, 16, 88, 65, 34, 210, 54, 44, 100, 127, 70, 19, 163, 144, 58, 7, 208, 75, 90, 110, 48, 197, 131, 175, 91, 63, 62, 148, 204, 205, 83, 35, 192, 214, 181, 15, 80, 213, 209, 215] 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)) = 18094122.7077 V(r_1,...,r_N) = 18094122.7077 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 -1.96262559e+01 -1.64326812e+01 -1.80878513e+01 | -1.96262559e+01 -1.64326812e+01 -1.80878513e+01 1 -1.15024546e+02 -1.05397951e+02 4.01509541e+01 | -1.15024546e+02 -1.05397951e+02 4.01509541e+01 2 -2.94672698e+06 -3.36967074e+06 -2.74302139e+06 | -2.94672698e+06 -3.36967074e+06 -2.74302139e+06 3 2.95339281e+06 3.36310027e+06 2.73472590e+06 | 2.95339281e+06 3.36310027e+06 2.73472590e+06 4 -3.00865512e+02 -1.28259238e+02 -3.05605593e+02 | -3.00865512e+02 -1.28259238e+02 -3.05605593e+02 5 -1.17374248e+04 1.93664309e+04 1.66204245e+03 | -1.17374248e+04 1.93664309e+04 1.66204245e+03 6 -3.04404540e+03 -4.59310819e+03 -4.09612956e+03 | -3.04404540e+03 -4.59310819e+03 -4.09612956e+03 7 2.56836226e+03 4.15992660e+03 4.75779318e+03 | 2.56836226e+03 4.15992660e+03 4.75779318e+03 8 -8.42931148e+01 -6.10858861e+01 -5.13220894e+01 | -8.42931148e+01 -6.10858861e+01 -5.13220894e+01 9 -1.41602655e+04 -1.06855018e+03 1.32302603e+04 | -1.41602655e+04 -1.06855018e+03 1.32302603e+04 10 1.43071534e+04 2.02472320e+03 -1.73379541e+04 | 1.43071534e+04 2.02472320e+03 -1.73379541e+04 11 -3.48974721e+03 2.67912218e+03 -3.54888303e+03 | -3.48974721e+03 2.67912218e+03 -3.54888303e+03 12 9.94691296e+02 -2.60528906e+03 2.11212291e+03 | 9.94691296e+02 -2.60528906e+03 2.11212291e+03 13 -2.82760995e+01 -1.99682776e+01 1.19068695e+01 | -2.82760995e+01 -1.99682776e+01 1.19068695e+01 14 -1.05802686e+03 1.70788945e+03 2.10261031e+03 | -1.05802686e+03 1.70788945e+03 2.10261031e+03 15 1.06340721e+00 5.45686310e+00 -5.47471793e+00 | 1.06340721e+00 5.45686310e+00 -5.47471793e+00 16 -2.24784276e+03 -1.08309601e+03 -2.65485352e+03 | -2.24784276e+03 -1.08309601e+03 -2.65485352e+03 17 -1.49216841e+05 9.55859422e+04 -7.55874046e+04 | -1.49216841e+05 9.55859422e+04 -7.55874046e+04 18 1.45097726e+03 1.03231527e+03 -2.27412710e+03 | 1.45097726e+03 1.03231527e+03 -2.27412710e+03 19 4.76112092e-01 -4.20808662e-01 -2.98994878e-01 | 4.76112092e-01 -4.20808662e-01 -2.98994878e-01 20 1.57715069e+05 -1.03168399e+05 7.62106135e+04 | 1.57715069e+05 -1.03168399e+05 7.62106135e+04 21 9.97237342e+01 -7.31937400e+02 -7.25021893e+02 | 9.97237342e+01 -7.31937400e+02 -7.25021893e+02 22 -4.94871735e+03 4.15320124e+03 7.53315476e+03 | -4.94871735e+03 4.15320124e+03 7.53315476e+03 23 -2.20913061e+04 -1.28051730e+04 3.17811601e+04 | -2.20913061e+04 -1.28051730e+04 3.17811601e+04 24 -5.24590326e+03 -8.15246225e+03 -1.24395280e+04 | -5.24590326e+03 -8.15246225e+03 -1.24395280e+04 25 5.40310397e+03 -7.64527985e+03 2.08391469e+04 | 5.40310397e+03 -7.64527985e+03 2.08391469e+04 26 7.35261588e+03 8.76699845e+03 -1.39131914e+04 | 7.35261588e+03 8.76699845e+03 -1.39131914e+04 27 -2.72103164e+03 -2.64779332e+03 3.29936674e+03 | -2.72103164e+03 -2.64779332e+03 3.29936674e+03 28 -6.37012168e+03 6.85330022e+03 7.63231104e+03 | -6.37012168e+03 6.85330022e+03 7.63231104e+03 29 -2.22755470e+03 -2.14145606e+03 4.74622469e+03 | -2.22755470e+03 -2.14145606e+03 4.74622469e+03 30 -7.63088749e+03 6.89445999e+03 5.38331418e+03 | -7.63088749e+03 6.89445999e+03 5.38331418e+03 31 -7.64160686e+05 -1.31660010e+06 1.68961034e+06 | -7.64160686e+05 -1.31660010e+06 1.68961034e+06 32 3.28572219e+02 1.06528384e+02 -2.29983851e+02 | 3.28572219e+02 1.06528384e+02 -2.29983851e+02 33 -4.30157713e+02 1.22187990e+02 -1.40111177e+02 | -4.30157713e+02 1.22187990e+02 -1.40111177e+02 34 -5.80377339e+03 -3.70688047e+03 -4.27230780e+03 | -5.80377339e+03 -3.70688047e+03 -4.27230780e+03 35 -9.12557321e+03 -2.28091561e+04 1.49532766e+04 | -9.12557321e+03 -2.28091561e+04 1.49532766e+04 36 4.37756958e+02 -8.20123138e+01 1.78539632e+02 | 4.37756958e+02 -8.20123138e+01 1.78539632e+02 37 3.88643234e+04 1.04089477e+06 -4.91991753e+05 | 3.88643234e+04 1.04089477e+06 -4.91991753e+05 38 1.82378762e+03 1.30251124e+03 -4.91488495e+03 | 1.82378762e+03 1.30251124e+03 -4.91488495e+03 39 3.95253819e+03 -1.14324584e+03 -5.48112755e+03 | 3.95253819e+03 -1.14324584e+03 -5.48112755e+03 40 -2.38739667e+06 2.47388028e+06 -5.27097701e+06 | -2.38739667e+06 2.47388028e+06 -5.27097701e+06 41 1.78211737e+06 -2.28624001e+06 4.77130249e+06 | 1.78211737e+06 -2.28624001e+06 4.77130249e+06 42 6.24570090e+03 9.17477032e+03 -1.64859432e+03 | 6.24570090e+03 9.17477032e+03 -1.64859432e+03 43 5.95456208e+02 -4.02003875e+00 -2.06793678e+02 | 5.95456208e+02 -4.02003875e+00 -2.06793678e+02 44 6.21361437e+05 -1.85389581e+05 4.67593922e+05 | 6.21361437e+05 -1.85389581e+05 4.67593922e+05 45 9.72861428e+02 1.18134532e+03 1.41544293e+03 | 9.72861428e+02 1.18134532e+03 1.41544293e+03 46 -6.01891397e+03 -6.29885011e+03 -6.64340389e+03 | -6.01891397e+03 -6.29885011e+03 -6.64340389e+03 47 -1.43025407e+07 -1.60112932e+07 5.85319936e+06 | -1.43025407e+07 -1.60112932e+07 5.85319936e+06 48 3.91547648e+00 2.08786319e+00 4.48078855e+00 | 3.91547648e+00 2.08786319e+00 4.48078855e+00 49 -1.56419639e+04 8.70910400e+03 2.99488974e+04 | -1.56419639e+04 8.70910400e+03 2.99488974e+04 50 1.57923790e+04 -8.64282736e+03 -3.01845904e+04 | 1.57923790e+04 -8.64282736e+03 -3.01845904e+04 51 -5.67327810e-02 -6.85490888e+00 5.12961003e+00 | -5.67327810e-02 -6.85490888e+00 5.12961003e+00 52 7.65573635e+05 1.31552925e+06 -1.69120353e+06 | 7.65573635e+05 1.31552925e+06 -1.69120353e+06 53 6.29686657e+04 -5.51908565e+04 -9.39331745e+04 | 6.29686657e+04 -5.51908565e+04 -9.39331745e+04 54 -4.27680984e+03 -1.93830792e+03 -5.64639850e+03 | -4.27680984e+03 -1.93830792e+03 -5.64639850e+03 55 -4.75562392e+03 1.18696224e+04 -7.47153010e+02 | -4.75562392e+03 1.18696224e+04 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------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute.