!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LennardJones612_UniversalShifted__MO_959249795837_002 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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 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 = [33, 50, 45, 37, 8, 47, 34, 16, 4, 42, 22, 26, 35, 54, 19, 38, 7, 27, 52, 14, 58, 31, 10, 55, 44, 32, 11, 17, 40, 51, 60, 21, 25, 0, 6, 12, 56, 3, 15, 61, 28, 53, 9, 49, 24, 2, 48, 5, 46, 43, 1, 29, 18, 41, 13, 23, 36, 59, 20, 57, 30, 39, 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)) = 19517602.1915 V(r_1,...,r_N) = 19517602.1915 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.67038132e+05 -4.27625135e+05 -2.90605946e+05 | -9.67038132e+05 -4.27625135e+05 -2.90605946e+05 1 9.51168438e+05 3.84653704e+05 3.01680179e+05 | 9.51168438e+05 3.84653704e+05 3.01680179e+05 2 4.59820109e+03 4.32661326e+04 -3.23915103e+04 | 4.59820109e+03 4.32661326e+04 -3.23915103e+04 3 2.58822751e+04 -7.81300961e+05 -1.39919833e+06 | 2.58822751e+04 -7.81300961e+05 -1.39919833e+06 4 -2.13867877e+05 -1.26053338e+05 -8.12864641e+04 | -2.13867877e+05 -1.26053338e+05 -8.12864641e+04 5 6.90624118e+04 2.80902425e+05 -2.41888083e+05 | 6.90624118e+04 2.80902425e+05 -2.41888083e+05 6 -1.59454948e+03 -2.04872745e+02 -1.29052816e+02 | -1.59454948e+03 -2.04872745e+02 -1.29052816e+02 7 -9.39882794e+06 2.25603417e+07 -1.31134867e+07 | -9.39882794e+06 2.25603417e+07 -1.31134867e+07 8 -2.98732753e+04 -2.11624702e+04 -5.10304477e+04 | -2.98732753e+04 -2.11624702e+04 -5.10304477e+04 9 -6.09042510e+05 3.51827345e+05 -7.06754436e+05 | -6.09042510e+05 3.51827345e+05 -7.06754436e+05 10 -1.70199305e+05 -1.71375302e+05 -1.58775240e+05 | -1.70199305e+05 -1.71375302e+05 -1.58775240e+05 11 1.78015167e+05 1.67521809e+05 1.48860424e+05 | 1.78015167e+05 1.67521809e+05 1.48860424e+05 12 2.61962849e+05 -6.95213193e+05 3.98496993e+05 | 2.61962849e+05 -6.95213193e+05 3.98496993e+05 13 6.64778380e+05 1.04060689e+05 7.04507007e+04 | 6.64778380e+05 1.04060689e+05 7.04507007e+04 14 -1.73692889e+05 -7.05424645e+02 -2.47589661e+05 | -1.73692889e+05 -7.05424645e+02 -2.47589661e+05 15 1.80090397e+05 -2.93127395e+03 2.44002142e+05 | 1.80090397e+05 -2.93127395e+03 2.44002142e+05 16 -3.66563903e+04 -2.70705380e+04 -2.67327913e+04 | -3.66563903e+04 -2.70705380e+04 -2.67327913e+04 17 2.48346317e+04 2.59142226e+04 2.81505351e+04 | 2.48346317e+04 2.59142226e+04 2.81505351e+04 18 -8.35413785e+03 4.94626224e+02 -1.92505124e+04 | -8.35413785e+03 4.94626224e+02 -1.92505124e+04 19 -8.42973621e+06 5.15580957e+06 -5.71439868e+06 | -8.42973621e+06 5.15580957e+06 -5.71439868e+06 20 -2.06700808e+05 6.02975135e+05 1.22978830e+06 | -2.06700808e+05 6.02975135e+05 1.22978830e+06 21 2.24618543e+05 1.56003450e+05 1.56721359e+05 | 2.24618543e+05 1.56003450e+05 1.56721359e+05 22 -1.97733275e+05 -2.32050801e+05 -3.18314469e+05 | -1.97733275e+05 -2.32050801e+05 -3.18314469e+05 23 1.72058445e+05 2.69930329e+05 3.08688685e+05 | 1.72058445e+05 2.69930329e+05 3.08688685e+05 24 -1.05629496e+04 -4.44738702e+03 -1.15083864e+04 | -1.05629496e+04 -4.44738702e+03 -1.15083864e+04 25 -1.64181193e+07 1.44532114e+07 -2.96354600e+07 | -1.64181193e+07 1.44532114e+07 -2.96354600e+07 26 -7.14187325e+05 -4.49115760e+05 -4.86122505e+05 | -7.14187325e+05 -4.49115760e+05 -4.86122505e+05 27 7.15868307e+05 4.57692184e+05 4.82679222e+05 | 7.15868307e+05 4.57692184e+05 4.82679222e+05 28 1.62300886e+07 -1.45165642e+07 2.94923423e+07 | 1.62300886e+07 -1.45165642e+07 2.94923423e+07 29 1.92542925e+05 6.71063687e+04 1.63246266e+05 | 1.92542925e+05 6.71063687e+04 1.63246266e+05 30 8.44585085e+06 -5.08632030e+06 5.65702901e+06 | 8.44585085e+06 -5.08632030e+06 5.65702901e+06 31 -1.87765991e+06 2.84563124e+05 -1.11532095e+06 | -1.87765991e+06 2.84563124e+05 -1.11532095e+06 32 -6.60087666e+05 -3.08708614e+05 -1.25440973e+06 | -6.60087666e+05 -3.08708614e+05 -1.25440973e+06 33 2.91376982e+05 4.83118515e+05 6.78050138e+05 | 2.91376982e+05 4.83118515e+05 6.78050138e+05 34 9.36199426e+06 -2.26136762e+07 1.31303696e+07 | 9.36199426e+06 -2.26136762e+07 1.31303696e+07 35 -1.88071765e+05 -2.68843324e+05 2.04821839e+05 | -1.88071765e+05 -2.68843324e+05 2.04821839e+05 36 3.48832822e+05 -1.85754334e+05 5.70917258e+05 | 3.48832822e+05 -1.85754334e+05 5.70917258e+05 37 -8.34388454e+05 -1.07155181e+06 6.69480310e+04 | -8.34388454e+05 -1.07155181e+06 6.69480310e+04 38 -1.60458470e+05 -2.42714143e+05 -1.84301663e+05 | -1.60458470e+05 -2.42714143e+05 -1.84301663e+05 39 1.19590064e+05 1.99568653e+05 2.37086797e+05 | 1.19590064e+05 1.99568653e+05 2.37086797e+05 40 1.51521597e+05 -1.68159481e+05 3.37758499e+05 | 1.51521597e+05 -1.68159481e+05 3.37758499e+05 41 -5.46802866e+06 1.50316147e+07 -7.82579455e+06 | -5.46802866e+06 1.50316147e+07 -7.82579455e+06 42 -6.20159204e+05 -3.18780961e+05 -2.06981172e+05 | -6.20159204e+05 -3.18780961e+05 -2.06981172e+05 43 3.72915840e+05 6.04147739e+05 4.64221847e+05 | 3.72915840e+05 6.04147739e+05 4.64221847e+05 44 5.42890596e+06 -1.50726790e+07 7.85317018e+06 | 5.42890596e+06 -1.50726790e+07 7.85317018e+06 45 1.07797490e+04 4.65327319e+03 1.08253081e+04 | 1.07797490e+04 4.65327319e+03 1.08253081e+04 46 -3.46266726e+07 -3.20498580e+07 -1.45671063e+07 | -3.46266726e+07 -3.20498580e+07 -1.45671063e+07 47 3.54820068e+07 3.31261675e+07 1.45121717e+07 | 3.54820068e+07 3.31261675e+07 1.45121717e+07 48 -3.75777487e+04 -6.46100348e+03 2.22092133e+04 | -3.75777487e+04 -6.46100348e+03 2.22092133e+04 49 6.88295636e+05 -4.36335021e+05 -1.01587960e+06 | 6.88295636e+05 -4.36335021e+05 -1.01587960e+06 50 2.94404310e+04 -3.46830260e+04 2.38498711e+01 | 2.94404310e+04 -3.46830260e+04 2.38498711e+01 51 -1.19768069e+03 7.76566720e+03 5.40243830e+02 | -1.19768069e+03 7.76566720e+03 5.40243830e+02 52 1.72604547e+04 5.40038909e+04 -5.05279129e+04 | 1.72604547e+04 5.40038909e+04 -5.05279129e+04 53 1.16112345e+04 3.30945060e+03 1.15206025e+04 | 1.16112345e+04 3.30945060e+03 1.15206025e+04 54 -7.52678837e+05 4.24416955e+05 9.89924311e+05 | -7.52678837e+05 4.24416955e+05 9.89924311e+05 55 5.79090368e+04 3.19442195e+04 4.25910293e+04 | 5.79090368e+04 3.19442195e+04 4.25910293e+04 56 1.73519884e+05 2.29798576e+05 -2.13984237e+05 | 1.73519884e+05 2.29798576e+05 -2.13984237e+05 57 3.33693878e+06 -5.83982256e+06 -6.73492800e+06 | 3.33693878e+06 -5.83982256e+06 -6.73492800e+06 58 1.89255090e+06 -2.76544305e+05 1.12998175e+06 | 1.89255090e+06 -2.76544305e+05 1.12998175e+06 59 1.67666929e+03 1.25209843e+03 2.17864769e+03 | 1.67666929e+03 1.25209843e+03 2.17864769e+03 60 1.07004164e+04 -1.68084744e+04 4.92691084e+03 | 1.07004164e+04 -1.68084744e+04 4.92691084e+03 61 1.13829446e+04 8.21936147e+03 1.44174021e+04 | 1.13829446e+04 8.21936147e+03 1.44174021e+04 62 -3.33813083e+06 5.84668168e+06 6.71035586e+06 | -3.33813083e+06 5.84668168e+06 6.71035586e+06 63 1.06677605e+04 3.05846858e+04 2.70101508e+04 | 1.06677605e+04 3.05846858e+04 2.70101508e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [19, 37, 57, 59, 13, 12, 22, 42, 62, 45, 50, 53, 5, 4, 35, 31, 52, 44, 58, 0, 63, 38, 6, 32, 27, 46, 36, 24, 39, 48, 55, 15, 23, 54, 47, 14, 26, 1, 21, 28, 56, 51, 7, 61, 17, 9, 25, 34, 29, 60, 10, 41, 16, 11, 33, 30, 40, 2, 18, 3, 49, 43, 8, 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)) = 1124628.52495 V(r_1,...,r_N) = 1124628.52495 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.23951135e+02 -4.03965304e+02 -4.83113223e+02 | -4.23951135e+02 -4.03965304e+02 -4.83113223e+02 1 -1.36518387e+06 7.14420864e+05 -6.64812568e+05 | -1.36518387e+06 7.14420864e+05 -6.64812568e+05 2 1.59118743e+02 1.40978312e+02 -2.10799017e+02 | 1.59118743e+02 1.40978312e+02 -2.10799017e+02 3 -4.87199794e+06 -2.75264548e+06 2.68805525e+06 | -4.87199794e+06 -2.75264548e+06 2.68805525e+06 4 1.36972137e+06 -7.31289690e+05 6.57330795e+05 | 1.36972137e+06 -7.31289690e+05 6.57330795e+05 5 -2.58586786e+03 5.23604574e+02 -2.09651091e+03 | -2.58586786e+03 5.23604574e+02 -2.09651091e+03 6 -4.44098896e+03 1.48827989e+04 6.99158785e+03 | -4.44098896e+03 1.48827989e+04 6.99158785e+03 7 1.20778770e+02 4.00850115e+02 1.48813690e+02 | 1.20778770e+02 4.00850115e+02 1.48813690e+02 8 -4.15544028e+01 -3.09970515e+01 -1.61758427e+01 | -4.15544028e+01 -3.09970515e+01 -1.61758427e+01 9 1.47949683e+05 -4.17110235e+05 4.28484004e+05 | 1.47949683e+05 -4.17110235e+05 4.28484004e+05 10 -1.48123325e+05 4.20585793e+05 -4.31611938e+05 | -1.48123325e+05 4.20585793e+05 -4.31611938e+05 11 4.18990903e+01 6.01284193e+01 4.47409381e+01 | 4.18990903e+01 6.01284193e+01 4.47409381e+01 12 -3.70805865e+02 -3.89108628e+03 2.38672303e+03 | -3.70805865e+02 -3.89108628e+03 2.38672303e+03 13 6.05080969e+02 2.34418786e+02 5.50975236e+02 | 6.05080969e+02 2.34418786e+02 5.50975236e+02 14 -7.45009959e+03 -3.52124886e+03 -9.56373598e+03 | -7.45009959e+03 -3.52124886e+03 -9.56373598e+03 15 8.28626566e+03 4.98848570e+03 8.38008864e+03 | 8.28626566e+03 4.98848570e+03 8.38008864e+03 16 -6.48714727e+01 -1.25588612e+02 -6.05556290e+01 | -6.48714727e+01 -1.25588612e+02 -6.05556290e+01 17 -9.72038576e+02 -2.90428626e+02 4.16221496e+02 | -9.72038576e+02 -2.90428626e+02 4.16221496e+02 18 7.95481316e+02 6.48824754e+02 -6.20387669e+02 | 7.95481316e+02 6.48824754e+02 -6.20387669e+02 19 7.27641213e+05 6.26996196e+05 -2.57651285e+06 | 7.27641213e+05 6.26996196e+05 -2.57651285e+06 20 1.31043036e+03 7.52742841e+02 -7.67190621e+02 | 1.31043036e+03 7.52742841e+02 -7.67190621e+02 21 -1.18047686e+02 8.12627663e+01 -3.89015182e+01 | -1.18047686e+02 8.12627663e+01 -3.89015182e+01 22 -1.70551085e+05 -2.23296860e+05 -3.92092666e+05 | -1.70551085e+05 -2.23296860e+05 -3.92092666e+05 23 1.70167176e+05 2.23610278e+05 3.91865639e+05 | 1.70167176e+05 2.23610278e+05 3.91865639e+05 24 4.87011516e+06 2.74998098e+06 -2.68884281e+06 | 4.87011516e+06 2.74998098e+06 -2.68884281e+06 25 1.90712089e+03 2.66026697e+03 7.82729211e+02 | 1.90712089e+03 2.66026697e+03 7.82729211e+02 26 -1.18462164e+04 -5.16800760e+03 -1.37434152e+04 | -1.18462164e+04 -5.16800760e+03 -1.37434152e+04 27 1.18403974e+04 5.16486343e+03 1.37494252e+04 | 1.18403974e+04 5.16486343e+03 1.37494252e+04 28 -3.32950131e+04 -5.06923859e+04 -3.93338278e+04 | -3.32950131e+04 -5.06923859e+04 -3.93338278e+04 29 5.12174540e+05 -2.30312588e+05 -1.89354149e+05 | 5.12174540e+05 -2.30312588e+05 -1.89354149e+05 30 -7.28911881e+05 -6.27253127e+05 2.57552592e+06 | -7.28911881e+05 -6.27253127e+05 2.57552592e+06 31 1.22791073e+03 2.84879820e+02 9.60480843e+02 | 1.22791073e+03 2.84879820e+02 9.60480843e+02 32 -1.10140015e+04 -1.03471987e+04 -4.64237525e+03 | -1.10140015e+04 -1.03471987e+04 -4.64237525e+03 33 1.10257163e+04 1.01808484e+04 4.52325951e+03 | 1.10257163e+04 1.01808484e+04 4.52325951e+03 34 1.11709216e+02 -1.92011649e+02 -3.01563788e+02 | 1.11709216e+02 -1.92011649e+02 -3.01563788e+02 35 5.70517391e+03 -1.50025705e+04 -1.80221395e+04 | 5.70517391e+03 -1.50025705e+04 -1.80221395e+04 36 6.48023340e-01 4.92922491e+00 -3.13055115e+00 | 6.48023340e-01 4.92922491e+00 -3.13055115e+00 37 -6.66013527e+01 -8.29592627e+01 1.61385105e+02 | -6.66013527e+01 -8.29592627e+01 1.61385105e+02 38 -1.83845515e+03 -4.98670892e+02 -1.28976121e+03 | -1.83845515e+03 -4.98670892e+02 -1.28976121e+03 39 1.71850294e+03 5.90819509e+02 1.46815591e+03 | 1.71850294e+03 5.90819509e+02 1.46815591e+03 40 1.68992671e+03 -2.54168034e+03 2.82830593e+03 | 1.68992671e+03 -2.54168034e+03 2.82830593e+03 41 3.43992634e+03 -8.27037000e+03 -2.00721758e+03 | 3.43992634e+03 -8.27037000e+03 -2.00721758e+03 42 3.29607410e+01 4.31999048e+01 2.20584892e+02 | 3.29607410e+01 4.31999048e+01 2.20584892e+02 43 1.71585537e+03 -8.51629546e+02 -2.18980249e+02 | 1.71585537e+03 -8.51629546e+02 -2.18980249e+02 44 -5.10115943e+03 -5.15243552e+03 -8.10886817e+03 | -5.10115943e+03 -5.15243552e+03 -8.10886817e+03 45 5.10029823e+03 5.15661814e+03 8.10755940e+03 | 5.10029823e+03 5.15661814e+03 8.10755940e+03 46 -2.95380817e+03 8.25776530e+03 2.18353306e+03 | -2.95380817e+03 8.25776530e+03 2.18353306e+03 47 1.86043035e+00 -3.37761500e+01 5.59343479e+01 | 1.86043035e+00 -3.37761500e+01 5.59343479e+01 48 -1.19911898e+03 8.80881875e+02 1.98886220e+03 | -1.19911898e+03 8.80881875e+02 1.98886220e+03 49 5.49613528e+03 -2.91371148e+03 -6.54667550e+03 | 5.49613528e+03 -2.91371148e+03 -6.54667550e+03 50 1.78172760e+02 -3.40947745e+02 -2.10848055e+00 | 1.78172760e+02 -3.40947745e+02 -2.10848055e+00 51 -1.75829862e+02 2.72514780e+02 -1.54050997e+02 | -1.75829862e+02 2.72514780e+02 -1.54050997e+02 52 -6.01618355e+03 1.52687788e+04 1.80301945e+04 | -6.01618355e+03 1.52687788e+04 1.80301945e+04 53 -3.05287455e+01 1.88375872e+02 1.58286215e+02 | -3.05287455e+01 1.88375872e+02 1.58286215e+02 54 -8.87905052e+03 -2.56599937e+02 2.12179917e+03 | -8.87905052e+03 -2.56599937e+02 2.12179917e+03 55 3.36587004e+03 3.16284144e+03 4.45728634e+03 | 3.36587004e+03 3.16284144e+03 4.45728634e+03 56 5.15965919e+01 2.64601114e+02 9.42713052e+01 | 5.15965919e+01 2.64601114e+02 9.42713052e+01 57 2.99155018e+02 -6.28093378e+02 -2.75388971e+03 | 2.99155018e+02 -6.28093378e+02 -2.75388971e+03 58 -4.78874594e+05 2.80952678e+05 2.28576605e+05 | -4.78874594e+05 2.80952678e+05 2.28576605e+05 59 7.17967691e+01 3.21477026e+01 1.24140235e+02 | 7.17967691e+01 3.21477026e+01 1.24140235e+02 60 -6.40417590e+02 -5.57025501e+02 8.37672510e+02 | -6.40417590e+02 -5.57025501e+02 8.37672510e+02 61 -4.10897219e+00 -1.28918626e+00 -3.95910324e+00 | -4.10897219e+00 -1.28918626e+00 -3.95910324e+00 62 -9.26968682e+02 1.99817401e+03 2.57648584e+03 | -9.26968682e+02 1.99817401e+03 2.57648584e+03 63 2.94610726e+01 2.92659985e+01 2.85957007e+01 | 2.94610726e+01 2.92659985e+01 2.85957007e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [28, 14, 63, 29, 56, 30, 20, 17, 48, 13, 37, 41, 61, 9, 1, 54, 19, 7, 35, 16, 6, 39, 53, 25, 51, 23, 36, 49, 0, 3, 5, 43, 38, 59, 58, 18, 26, 10, 32, 21, 46, 11, 47, 31, 45, 44, 40, 42, 8, 27, 55, 24, 57, 22, 15, 50, 4, 52, 34, 33, 62, 12, 60, 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)) = 29797.5569224 V(r_1,...,r_N) = 29797.5569224 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 9.88638354e+02 -1.86988729e+04 -2.30565713e+02 | 9.88638354e+02 -1.86988729e+04 -2.30565713e+02 1 -1.05400045e+03 1.82653757e+04 -4.34744946e+02 | -1.05400045e+03 1.82653757e+04 -4.34744946e+02 2 2.04286608e-02 -1.72876472e-01 7.55555492e+00 | 2.04286608e-02 -1.72876472e-01 7.55555492e+00 3 -1.40397985e+04 3.52800161e+04 -9.80415302e+03 | -1.40397985e+04 3.52800161e+04 -9.80415302e+03 4 7.88046487e+01 9.68362325e+00 5.95439443e+01 | 7.88046487e+01 9.68362325e+00 5.95439443e+01 5 -7.55637150e-01 2.78876072e+00 2.48046004e+00 | -7.55637150e-01 2.78876072e+00 2.48046004e+00 6 -2.83913344e+00 4.34339699e+02 6.10109633e+02 | -2.83913344e+00 4.34339699e+02 6.10109633e+02 7 -3.89894904e+03 -2.80975457e+03 3.96864400e+03 | -3.89894904e+03 -2.80975457e+03 3.96864400e+03 8 -3.29394739e+03 -4.15818809e+03 -2.28355528e+03 | -3.29394739e+03 -4.15818809e+03 -2.28355528e+03 9 3.02305153e+03 6.42175759e+03 -2.29076875e+03 | 3.02305153e+03 6.42175759e+03 -2.29076875e+03 10 -9.08062701e+01 4.20522044e+01 -1.88778501e+02 | -9.08062701e+01 4.20522044e+01 -1.88778501e+02 11 3.43951473e+02 -7.00156846e+02 -5.46972357e+02 | 3.43951473e+02 -7.00156846e+02 -5.46972357e+02 12 2.39685809e+02 -2.39225399e+03 4.65924359e+03 | 2.39685809e+02 -2.39225399e+03 4.65924359e+03 13 3.11212950e+01 -1.21482063e+01 -3.26836549e+01 | 3.11212950e+01 -1.21482063e+01 -3.26836549e+01 14 1.40118338e+04 -3.52950628e+04 9.83451748e+03 | 1.40118338e+04 -3.52950628e+04 9.83451748e+03 15 1.51590726e+01 -1.14936899e+01 -2.20565673e+01 | 1.51590726e+01 -1.14936899e+01 -2.20565673e+01 16 2.81829637e+00 -1.72319687e-01 2.14445162e+00 | 2.81829637e+00 -1.72319687e-01 2.14445162e+00 17 -2.26700171e+01 -6.61569057e+01 2.57302155e+01 | -2.26700171e+01 -6.61569057e+01 2.57302155e+01 18 2.03419153e+01 7.80350740e+01 -5.83557308e+01 | 2.03419153e+01 7.80350740e+01 -5.83557308e+01 19 -6.65084923e+02 4.27519466e+02 -5.00590387e+02 | -6.65084923e+02 4.27519466e+02 -5.00590387e+02 20 3.86248741e+03 2.80920143e+03 -3.96895372e+03 | 3.86248741e+03 2.80920143e+03 -3.96895372e+03 21 1.11260244e+03 -1.41551211e+03 -8.31592129e+02 | 1.11260244e+03 -1.41551211e+03 -8.31592129e+02 22 -7.00838619e+01 -7.85090711e+01 -6.04081325e+01 | -7.00838619e+01 -7.85090711e+01 -6.04081325e+01 23 7.74457389e+01 7.25830006e+01 6.14454249e+01 | 7.74457389e+01 7.25830006e+01 6.14454249e+01 24 1.54631025e+01 2.12528619e+01 -1.65551473e+01 | 1.54631025e+01 2.12528619e+01 -1.65551473e+01 25 -2.18910956e+04 2.44728768e+04 -8.83434722e+03 | -2.18910956e+04 2.44728768e+04 -8.83434722e+03 26 7.40613650e+00 1.38152476e+01 -1.76551949e+01 | 7.40613650e+00 1.38152476e+01 -1.76551949e+01 27 -3.49008587e+00 -3.67990695e+00 -2.98826082e-01 | -3.49008587e+00 -3.67990695e+00 -2.98826082e-01 28 2.16407967e+04 -2.37008061e+04 9.50497466e+03 | 2.16407967e+04 -2.37008061e+04 9.50497466e+03 29 -5.40682704e+00 1.63385065e-01 -2.77614869e-01 | -5.40682704e+00 1.63385065e-01 -2.77614869e-01 30 -1.42957937e+03 -9.16436712e+02 -3.20223875e+02 | -1.42957937e+03 -9.16436712e+02 -3.20223875e+02 31 2.09597748e+03 4.82170327e+02 8.29293390e+02 | 2.09597748e+03 4.82170327e+02 8.29293390e+02 32 -3.56270649e+01 -3.41871227e+01 -3.15588836e+01 | -3.56270649e+01 -3.41871227e+01 -3.15588836e+01 33 -2.22478118e+03 2.19797665e+03 -4.96177504e+03 | -2.22478118e+03 2.19797665e+03 -4.96177504e+03 34 -1.09394197e+01 -6.49522986e+01 -4.93884030e+01 | -1.09394197e+01 -6.49522986e+01 -4.93884030e+01 35 -7.26287474e+03 -2.37008100e+03 5.70210919e+03 | -7.26287474e+03 -2.37008100e+03 5.70210919e+03 36 2.23032129e+03 -2.19151651e+03 4.95960305e+03 | 2.23032129e+03 -2.19151651e+03 4.95960305e+03 37 2.86195378e+01 2.40164244e+01 3.43808101e+01 | 2.86195378e+01 2.40164244e+01 3.43808101e+01 38 -1.68964271e+04 -2.33485309e+04 -2.33953296e+04 | -1.68964271e+04 -2.33485309e+04 -2.33953296e+04 39 1.69055655e+04 2.33502010e+04 2.33853685e+04 | 1.69055655e+04 2.33502010e+04 2.33853685e+04 40 -1.44100553e+04 -5.12968597e+03 -1.68765938e+04 | -1.44100553e+04 -5.12968597e+03 -1.68765938e+04 41 1.55882917e+04 2.24097491e+03 1.40605119e+04 | 1.55882917e+04 2.24097491e+03 1.40605119e+04 42 -2.07147603e+01 2.13393340e+01 4.50842815e+01 | -2.07147603e+01 2.13393340e+01 4.50842815e+01 43 4.60825249e+03 -3.27472698e+03 -4.10932934e+03 | 4.60825249e+03 -3.27472698e+03 -4.10932934e+03 44 -2.55247263e+01 -3.44912025e+01 -2.45350715e+01 | -2.55247263e+01 -3.44912025e+01 -2.45350715e+01 45 2.79762202e+01 3.62799688e+01 2.61417096e+01 | 2.79762202e+01 3.62799688e+01 2.61417096e+01 46 -1.18730389e+03 2.90136822e+03 2.80672016e+03 | -1.18730389e+03 2.90136822e+03 2.80672016e+03 47 -4.81500040e+00 1.92189754e+00 -6.81015303e+00 | -4.81500040e+00 1.92189754e+00 -6.81015303e+00 48 -2.90471404e+01 -6.02939118e+01 -3.76376599e+01 | -2.90471404e+01 -6.02939118e+01 -3.76376599e+01 49 5.01387135e+04 -2.95061919e+04 1.34812674e+03 | 5.01387135e+04 -2.95061919e+04 1.34812674e+03 50 -1.11762609e+03 1.42006844e+03 8.26746411e+02 | -1.11762609e+03 1.42006844e+03 8.26746411e+02 51 -4.23820024e+03 5.82598016e+03 -1.22858807e+04 | -4.23820024e+03 5.82598016e+03 -1.22858807e+04 52 -9.75874457e+01 3.12643874e+01 5.62464016e+01 | -9.75874457e+01 3.12643874e+01 5.62464016e+01 53 5.67676238e+01 7.90584314e+00 6.03328759e+01 | 5.67676238e+01 7.90584314e+00 6.03328759e+01 54 -5.01132413e+04 2.95731063e+04 -1.31628707e+03 | -5.01132413e+04 2.95731063e+04 -1.31628707e+03 55 1.14094631e+00 -5.45443358e+00 -4.99109396e+00 | 1.14094631e+00 -5.45443358e+00 -4.99109396e+00 56 7.37632705e+03 2.35488477e+03 -5.69605150e+03 | 7.37632705e+03 2.35488477e+03 -5.69605150e+03 57 -1.69245247e+01 -2.30036492e+01 3.20029850e+01 | -1.69245247e+01 -2.30036492e+01 3.20029850e+01 58 1.44378258e+01 1.84478138e+01 -2.68443210e+01 | 1.44378258e+01 1.84478138e+01 -2.68443210e+01 59 -3.26462322e+00 -3.61943231e+00 -9.98826509e-01 | -3.26462322e+00 -3.61943231e+00 -9.98826509e-01 60 -4.61584139e+03 3.27391135e+03 4.10450117e+03 | -4.61584139e+03 3.27391135e+03 4.10450117e+03 61 -2.94696897e+00 5.15599966e-01 -1.64685329e+00 | -2.94696897e+00 5.15599966e-01 -1.64685329e+00 62 4.21531304e+03 -5.80674045e+03 1.22430037e+04 | 4.21531304e+03 -5.80674045e+03 1.22430037e+04 63 2.29175803e+01 -9.41453687e-01 1.26324297e+01 | 2.29175803e+01 -9.41453687e-01 1.26324297e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [55, 20, 53, 51, 36, 18, 31, 49, 60, 25, 43, 59, 61, 21, 37, 24, 50, 52, 5, 62, 1, 13, 35, 47, 15, 9, 30, 41, 44, 45, 26, 6, 46, 48, 56, 22, 4, 14, 58, 54, 57, 27, 63, 10, 28, 29, 32, 23, 33, 7, 16, 3, 17, 2, 39, 0, 34, 40, 38, 11, 8, 12, 19, 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)) = 153434.38238 V(r_1,...,r_N) = 153434.38238 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.35079646e+04 -3.31188510e+04 -2.64635408e+04 | -1.35079646e+04 -3.31188510e+04 -2.64635408e+04 1 2.15416502e+04 1.84485434e+04 8.48019199e+03 | 2.15416502e+04 1.84485434e+04 8.48019199e+03 2 1.26086063e+02 -9.29297619e+02 -5.73691641e+02 | 1.26086063e+02 -9.29297619e+02 -5.73691641e+02 3 7.23518248e+02 -2.24333406e+03 -3.90006032e+02 | 7.23518248e+02 -2.24333406e+03 -3.90006032e+02 4 2.03302867e+02 -2.68773510e+02 2.22638404e+02 | 2.03302867e+02 -2.68773510e+02 2.22638404e+02 5 -3.45257468e+04 -3.23777813e+04 1.10236683e+04 | -3.45257468e+04 -3.23777813e+04 1.10236683e+04 6 -8.36227259e+03 1.48656842e+04 1.76947524e+04 | -8.36227259e+03 1.48656842e+04 1.76947524e+04 7 3.61326138e+01 5.91567921e+03 -2.89704813e+03 | 3.61326138e+01 5.91567921e+03 -2.89704813e+03 8 -2.37415653e+03 -1.28528014e+03 -1.97885055e+03 | -2.37415653e+03 -1.28528014e+03 -1.97885055e+03 9 -2.04466643e+04 -5.67146597e+04 9.05834733e+03 | -2.04466643e+04 -5.67146597e+04 9.05834733e+03 10 1.38221593e+04 5.89004783e+04 -3.40740671e+04 | 1.38221593e+04 5.89004783e+04 -3.40740671e+04 11 6.87681889e+03 5.46587603e+03 1.23780644e+03 | 6.87681889e+03 5.46587603e+03 1.23780644e+03 12 4.55448435e+03 -8.73537116e+03 2.14261074e+04 | 4.55448435e+03 -8.73537116e+03 2.14261074e+04 13 2.44842538e+02 5.51618322e+01 9.62143512e+01 | 2.44842538e+02 5.51618322e+01 9.62143512e+01 14 -7.84694786e+03 -2.35256809e+04 -2.29924249e+04 | -7.84694786e+03 -2.35256809e+04 -2.29924249e+04 15 -7.83264047e+04 5.72442477e+03 1.70235219e+04 | -7.83264047e+04 5.72442477e+03 1.70235219e+04 16 -4.12393654e+02 -6.09412435e+02 -1.08939774e+03 | -4.12393654e+02 -6.09412435e+02 -1.08939774e+03 17 -3.69789632e+04 -1.57240699e+04 -2.92019471e+04 | -3.69789632e+04 -1.57240699e+04 -2.92019471e+04 18 -2.35913158e+02 1.63953604e+02 -1.19314717e+03 | -2.35913158e+02 1.63953604e+02 -1.19314717e+03 19 -4.14900423e+02 1.08976680e+03 -4.80519750e+02 | -4.14900423e+02 1.08976680e+03 -4.80519750e+02 20 5.49638025e+04 -9.24517488e+03 7.70544436e+03 | 5.49638025e+04 -9.24517488e+03 7.70544436e+03 21 7.16607648e+02 -2.19393230e+03 -1.55494948e+03 | 7.16607648e+02 -2.19393230e+03 -1.55494948e+03 22 -1.87176217e+04 2.80897469e+04 2.40386164e+04 | -1.87176217e+04 2.80897469e+04 2.40386164e+04 23 -2.83768768e+03 3.89927744e+03 -2.60356819e+03 | -2.83768768e+03 3.89927744e+03 -2.60356819e+03 24 -1.22393288e+04 -3.86949298e+04 -9.20352107e+03 | -1.22393288e+04 -3.86949298e+04 -9.20352107e+03 25 1.63073244e+03 2.67245330e+04 1.21967255e+04 | 1.63073244e+03 2.67245330e+04 1.21967255e+04 26 -8.81564074e+04 -8.29779258e+04 -7.08951542e+04 | -8.81564074e+04 -8.29779258e+04 -7.08951542e+04 27 9.86549896e+04 9.50606575e+04 6.77294910e+04 | 9.86549896e+04 9.50606575e+04 6.77294910e+04 28 1.17670979e+05 5.29537280e+04 -2.11434801e+03 | 1.17670979e+05 5.29537280e+04 -2.11434801e+03 29 7.15340453e+04 -3.11716762e+04 -2.86961669e+04 | 7.15340453e+04 -3.11716762e+04 -2.86961669e+04 30 8.24530561e+02 -7.01667784e+02 1.71100912e+02 | 8.24530561e+02 -7.01667784e+02 1.71100912e+02 31 1.58497894e+02 7.62877163e+02 5.03697909e+02 | 1.58497894e+02 7.62877163e+02 5.03697909e+02 32 -2.58056924e+04 -3.55039705e+04 -1.71217283e+04 | -2.58056924e+04 -3.55039705e+04 -1.71217283e+04 33 1.94878023e+04 2.83631939e+04 2.53695596e+04 | 1.94878023e+04 2.83631939e+04 2.53695596e+04 34 6.54306200e+03 8.35369487e+02 -5.55222008e+03 | 6.54306200e+03 8.35369487e+02 -5.55222008e+03 35 1.92897166e+03 -2.79828439e+03 -2.62418162e+03 | 1.92897166e+03 -2.79828439e+03 -2.62418162e+03 36 -1.71701793e+02 -2.97629227e+02 -2.21406277e+01 | -1.71701793e+02 -2.97629227e+02 -2.21406277e+01 37 -1.39796315e+03 4.03781287e+02 2.10182681e+03 | -1.39796315e+03 4.03781287e+02 2.10182681e+03 38 -2.47649522e+02 2.62841192e+02 1.94251991e+02 | -2.47649522e+02 2.62841192e+02 1.94251991e+02 39 3.30785670e+01 6.38556422e+01 1.30376109e+02 | 3.30785670e+01 6.38556422e+01 1.30376109e+02 40 7.19223651e+02 -7.54961551e+02 9.76377605e+02 | 7.19223651e+02 -7.54961551e+02 9.76377605e+02 41 6.49276498e+03 -4.27008186e+04 2.42058331e+04 | 6.49276498e+03 -4.27008186e+04 2.42058331e+04 42 -8.46346670e+03 4.22757875e+04 -2.47305839e+04 | -8.46346670e+03 4.22757875e+04 -2.47305839e+04 43 2.02075227e+03 4.18625736e+02 4.64847840e+02 | 2.02075227e+03 4.18625736e+02 4.64847840e+02 44 8.62991267e+00 -4.68659495e+02 6.22199871e+00 | 8.62991267e+00 -4.68659495e+02 6.22199871e+00 45 9.84622557e+01 1.38431514e+02 1.66087473e+02 | 9.84622557e+01 1.38431514e+02 1.66087473e+02 46 1.51763979e+03 -1.77862045e+02 -2.09299644e+03 | 1.51763979e+03 -1.77862045e+02 -2.09299644e+03 47 4.43544952e+01 4.77392481e+01 4.36031511e+01 | 4.43544952e+01 4.77392481e+01 4.36031511e+01 48 -1.69573499e+02 5.67719479e+01 1.65945818e+01 | -1.69573499e+02 5.67719479e+01 1.65945818e+01 49 3.24014206e+03 -6.70017376e+03 -8.30057096e+03 | 3.24014206e+03 -6.70017376e+03 -8.30057096e+03 50 -8.09576954e+03 -7.88534735e+03 -4.70905152e+03 | -8.09576954e+03 -7.88534735e+03 -4.70905152e+03 51 9.01802181e+03 7.27959618e+03 7.74983245e+03 | 9.01802181e+03 7.27959618e+03 7.74983245e+03 52 -2.01979513e+04 -1.21106965e+04 -1.52235253e+04 | -2.01979513e+04 -1.21106965e+04 -1.52235253e+04 53 1.08316097e+04 6.04751166e+03 2.23092675e+04 | 1.08316097e+04 6.04751166e+03 2.23092675e+04 54 -5.15891431e+03 6.20554215e+03 7.60450720e+03 | -5.15891431e+03 6.20554215e+03 7.60450720e+03 55 1.71655245e+03 6.00711955e+02 7.90138393e+02 | 1.71655245e+03 6.00711955e+02 7.90138393e+02 56 -1.57843854e+04 -7.39102575e+03 -8.22099019e+03 | -1.57843854e+04 -7.39102575e+03 -8.22099019e+03 57 -1.89270671e+04 2.40637205e+04 -5.75512263e+04 | -1.89270671e+04 2.40637205e+04 -5.75512263e+04 58 -6.85719371e+04 3.81954657e+04 2.25317459e+04 | -6.85719371e+04 3.81954657e+04 2.25317459e+04 59 2.08891455e+02 2.67033470e+02 2.61477372e+02 | 2.08891455e+02 2.67033470e+02 2.61477372e+02 60 3.16036604e+04 -2.39367280e+04 7.15008964e+04 | 3.16036604e+04 -2.39367280e+04 7.15008964e+04 61 4.32965790e+02 3.43243623e+02 3.62026155e+02 | 4.32965790e+02 3.43243623e+02 3.62026155e+02 62 8.11860184e+03 7.21790736e+03 -2.86176185e+03 | 8.11860184e+03 7.21790736e+03 -2.86176185e+03 63 2.70782229e+01 3.64574937e+01 1.95295653e+01 | 2.70782229e+01 3.64574937e+01 1.95295653e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [11, 46, 55, 24, 8, 23, 45, 38, 4, 41, 17, 0, 30, 50, 48, 32, 29, 10, 19, 18, 27, 44, 36, 5, 3, 34, 61, 20, 47, 16, 12, 39, 15, 43, 25, 62, 22, 51, 7, 31, 53, 9, 58, 33, 21, 6, 1, 28, 14, 56, 13, 37, 54, 40, 52, 2, 49, 59, 42, 57, 63, 26, 35, 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)) = 18.1231499189 V(r_1,...,r_N) = 18.1231499189 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.37342279e+00 -6.14919482e+00 -5.25103264e+00 | -3.37342279e+00 -6.14919482e+00 -5.25103264e+00 1 3.22952684e+00 5.68082894e+00 5.55403157e+00 | 3.22952684e+00 5.68082894e+00 5.55403157e+00 2 1.19946504e-01 3.06698977e-01 -4.37015738e-01 | 1.19946504e-01 3.06698977e-01 -4.37015738e-01 3 1.39140549e-01 5.87804873e-02 9.43705507e-02 | 1.39140549e-01 5.87804873e-02 9.43705507e-02 4 -6.92234112e-03 1.93673683e-02 -8.77412793e-05 | -6.92234112e-03 1.93673683e-02 -8.77412793e-05 5 -1.02058089e+00 3.36254618e+00 -7.31522095e-02 | -1.02058089e+00 3.36254618e+00 -7.31522095e-02 6 -8.15262048e-02 1.23393770e-01 7.72053428e-02 | -8.15262048e-02 1.23393770e-01 7.72053428e-02 7 1.70833435e+01 -1.40837776e+01 -4.62629570e+01 | 1.70833435e+01 -1.40837776e+01 -4.62629570e+01 8 -5.64301466e+00 -3.18251943e+00 -2.22945090e+00 | -5.64301466e+00 -3.18251943e+00 -2.22945090e+00 9 5.68219683e+00 3.11148206e+00 2.20543686e+00 | 5.68219683e+00 3.11148206e+00 2.20543686e+00 10 1.21643130e-02 2.42315656e-02 5.57657067e-03 | 1.21643130e-02 2.42315656e-02 5.57657067e-03 11 -6.94872014e-03 -2.18347217e-02 -1.62066623e-02 | -6.94872014e-03 -2.18347217e-02 -1.62066623e-02 12 -2.57382002e-02 1.92558259e-02 -7.09398768e-03 | -2.57382002e-02 1.92558259e-02 -7.09398768e-03 13 -6.73837538e-03 7.50507653e-03 1.43766594e-02 | -6.73837538e-03 7.50507653e-03 1.43766594e-02 14 -5.32530909e-02 6.17541150e-02 6.97482771e-02 | -5.32530909e-02 6.17541150e-02 6.97482771e-02 15 -2.79373212e+00 5.64063700e-01 -1.96938463e+00 | -2.79373212e+00 5.64063700e-01 -1.96938463e+00 16 1.29591221e-02 -3.94043925e-03 1.10297831e-02 | 1.29591221e-02 -3.94043925e-03 1.10297831e-02 17 -3.55279812e-02 -2.04775968e-02 3.28095411e-02 | -3.55279812e-02 -2.04775968e-02 3.28095411e-02 18 -6.86783661e+00 -2.32322999e+00 -5.13994170e+00 | -6.86783661e+00 -2.32322999e+00 -5.13994170e+00 19 6.90987538e+00 2.31928741e+00 5.14559952e+00 | 6.90987538e+00 2.31928741e+00 5.14559952e+00 20 -3.31513847e-03 2.66731849e-03 1.24921886e-02 | -3.31513847e-03 2.66731849e-03 1.24921886e-02 21 3.37828892e-01 -5.16069269e-01 -1.99371039e-01 | 3.37828892e-01 -5.16069269e-01 -1.99371039e-01 22 -4.52398110e-02 -8.64339908e-02 -9.35078641e-02 | -4.52398110e-02 -8.64339908e-02 -9.35078641e-02 23 -1.26030906e+00 1.45458544e+00 -5.17458350e-01 | -1.26030906e+00 1.45458544e+00 -5.17458350e-01 24 3.38940707e-04 1.93908515e-03 1.45917993e-02 | 3.38940707e-04 1.93908515e-03 1.45917993e-02 25 -3.54686239e-01 -4.37330331e-01 5.09917654e-01 | -3.54686239e-01 -4.37330331e-01 5.09917654e-01 26 3.45005901e-01 4.36423733e-01 -4.78584169e-01 | 3.45005901e-01 4.36423733e-01 -4.78584169e-01 27 -1.19781963e-02 -1.59272469e-02 -7.64773551e-03 | -1.19781963e-02 -1.59272469e-02 -7.64773551e-03 28 -3.19763615e-02 -7.88796501e-03 1.03583294e-02 | -3.19763615e-02 -7.88796501e-03 1.03583294e-02 29 7.67908047e-03 -2.89678230e-02 4.25534911e-03 | 7.67908047e-03 -2.89678230e-02 4.25534911e-03 30 1.94843193e-01 8.34281680e-02 -1.11529521e-01 | 1.94843193e-01 8.34281680e-02 -1.11529521e-01 31 -5.92497139e-01 1.38960342e-01 -1.86649893e-01 | -5.92497139e-01 1.38960342e-01 -1.86649893e-01 32 2.22576336e-02 1.64172188e-02 4.56392943e-03 | 2.22576336e-02 1.64172188e-02 4.56392943e-03 33 -3.11524659e+00 -1.85602094e+00 8.73357767e+00 | -3.11524659e+00 -1.85602094e+00 8.73357767e+00 34 3.11963840e+00 1.86074227e+00 -8.73847870e+00 | 3.11963840e+00 1.86074227e+00 -8.73847870e+00 35 7.15586488e+00 -1.16304552e+01 -2.17148690e+00 | 7.15586488e+00 -1.16304552e+01 -2.17148690e+00 36 -1.80042346e+00 -2.13889310e+00 -1.07798168e+00 | -1.80042346e+00 -2.13889310e+00 -1.07798168e+00 37 1.79826095e+00 2.15916497e+00 1.05373694e+00 | 1.79826095e+00 2.15916497e+00 1.05373694e+00 38 2.35326067e-02 5.10466911e-03 -1.08156509e-02 | 2.35326067e-02 5.10466911e-03 -1.08156509e-02 39 2.37152166e-03 -2.12728671e-03 -1.70904803e-02 | 2.37152166e-03 -2.12728671e-03 -1.70904803e-02 40 1.02692262e+00 -3.34532863e+00 6.00688488e-02 | 1.02692262e+00 -3.34532863e+00 6.00688488e-02 41 -1.18143981e-02 3.63778580e-02 -9.35672268e-03 | -1.18143981e-02 3.63778580e-02 -9.35672268e-03 42 2.75687782e+00 -5.58811548e-01 1.94175369e+00 | 2.75687782e+00 -5.58811548e-01 1.94175369e+00 43 1.00331811e-01 -3.50694010e-02 -1.06353376e-02 | 1.00331811e-01 -3.50694010e-02 -1.06353376e-02 44 4.92275165e-03 5.89973549e-03 -5.39002446e-03 | 4.92275165e-03 5.89973549e-03 -5.39002446e-03 45 -1.15779805e-02 9.83824426e-03 -2.18358608e-02 | -1.15779805e-02 9.83824426e-03 -2.18358608e-02 46 1.11526045e-01 -4.25881520e-02 3.58718184e-02 | 1.11526045e-01 -4.25881520e-02 3.58718184e-02 47 -2.80488098e+00 -1.09201853e+00 5.05444143e+00 | -2.80488098e+00 -1.09201853e+00 5.05444143e+00 48 -1.70598107e+01 1.40774866e+01 4.62667956e+01 | -1.70598107e+01 1.40774866e+01 4.62667956e+01 49 -3.75673558e-04 1.60615018e-02 -2.19779758e-03 | -3.75673558e-04 1.60615018e-02 -2.19779758e-03 50 8.03764098e-01 -9.77831827e-01 9.17062438e-01 | 8.03764098e-01 -9.77831827e-01 9.17062438e-01 51 -1.86442507e+01 5.41886621e+01 -1.84576125e+01 | -1.86442507e+01 5.41886621e+01 -1.84576125e+01 52 -7.24313449e+00 1.16747686e+01 2.12334260e+00 | -7.24313449e+00 1.16747686e+01 2.12334260e+00 53 -2.38272372e-01 -2.42946965e-01 1.79422607e-01 | -2.38272372e-01 -2.42946965e-01 1.79422607e-01 54 -6.70795179e-01 -5.51502805e-01 -5.38363621e-02 | -6.70795179e-01 -5.51502805e-01 -5.38363621e-02 55 6.88978319e-01 5.27999714e-01 3.81007986e-02 | 6.88978319e-01 5.27999714e-01 3.81007986e-02 56 -6.99978796e-01 2.78651489e-01 -1.58661953e+00 | -6.99978796e-01 2.78651489e-01 -1.58661953e+00 57 3.39034048e-01 4.23730207e-01 1.11351845e+00 | 3.39034048e-01 4.23730207e-01 1.11351845e+00 58 -1.19223869e+00 -1.77629753e+00 -1.70595500e+00 | -1.19223869e+00 -1.77629753e+00 -1.70595500e+00 59 1.72819728e+00 1.62953303e+00 1.93197936e+00 | 1.72819728e+00 1.62953303e+00 1.93197936e+00 60 3.06547762e+00 4.44872179e-01 -4.57043182e+00 | 3.06547762e+00 4.44872179e-01 -4.57043182e+00 61 -1.84073645e-02 -1.95660294e-02 -1.88144668e-02 | -1.84073645e-02 -1.95660294e-02 -1.88144668e-02 62 1.89124765e+01 -5.39669346e+01 1.82488429e+01 | 1.89124765e+01 -5.39669346e+01 1.82488429e+01 63 -8.83266575e-03 -1.85261358e-02 -2.52685535e-02 | -8.83266575e-03 -1.85261358e-02 -2.52685535e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = As (Configuration in file "config-As.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [15, 7, 43, 52, 13, 32, 62, 1, 38, 11, 61, 9, 45, 4, 46, 0, 18, 24, 16, 25, 28, 31, 56, 40, 17, 19, 57, 48, 20, 50, 36, 21, 5, 63, 59, 47, 30, 41, 8, 55, 23, 37, 53, 2, 51, 12, 14, 35, 27, 58, 29, 44, 3, 42, 60, 39, 22, 26, 49, 34, 54, 10, 6, 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)) = 181147.460256 V(r_1,...,r_N) = 181147.460256 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.56173575e+00 2.65950230e+00 3.42354906e+00 | 2.56173575e+00 2.65950230e+00 3.42354906e+00 1 -6.31941826e+00 -4.90220511e+00 -1.98308949e+00 | -6.31941826e+00 -4.90220511e+00 -1.98308949e+00 2 -1.94468564e+04 -4.88268395e+03 -4.83419370e+03 | -1.94468564e+04 -4.88268395e+03 -4.83419370e+03 3 1.87519820e+04 5.68641522e+03 4.44645215e+03 | 1.87519820e+04 5.68641522e+03 4.44645215e+03 4 -3.87125254e+00 1.03814958e+00 -3.26200188e+00 | -3.87125254e+00 1.03814958e+00 -3.26200188e+00 5 -3.02540607e+01 6.57481374e+01 -9.78819931e+01 | -3.02540607e+01 6.57481374e+01 -9.78819931e+01 6 -2.64603407e+03 -3.21291976e+03 -3.00598941e+03 | -2.64603407e+03 -3.21291976e+03 -3.00598941e+03 7 3.18595880e+03 2.44623267e+03 2.39229869e+03 | 3.18595880e+03 2.44623267e+03 2.39229869e+03 8 1.89768262e+00 9.62418972e+00 5.92256969e+00 | 1.89768262e+00 9.62418972e+00 5.92256969e+00 9 -8.62875758e+04 -9.99265799e+03 1.60606056e+05 | -8.62875758e+04 -9.99265799e+03 1.60606056e+05 10 8.63119714e+04 9.99547891e+03 -1.60602928e+05 | 8.63119714e+04 9.99547891e+03 -1.60602928e+05 11 -9.83394755e+00 -1.79348333e+00 3.83203827e+00 | -9.83394755e+00 -1.79348333e+00 3.83203827e+00 12 -1.97491938e+02 -1.52507300e+02 -4.66393781e+01 | -1.97491938e+02 -1.52507300e+02 -4.66393781e+01 13 1.83067991e+02 1.65080925e+02 5.20165866e+01 | 1.83067991e+02 1.65080925e+02 5.20165866e+01 14 6.46222589e+02 -9.10248680e+02 4.86091573e+02 | 6.46222589e+02 -9.10248680e+02 4.86091573e+02 15 -1.33198325e+02 6.97908856e+01 -1.25244722e+02 | -1.33198325e+02 6.97908856e+01 -1.25244722e+02 16 7.68809994e+00 8.30893100e-01 8.57829690e+00 | 7.68809994e+00 8.30893100e-01 8.57829690e+00 17 5.73856973e+02 -3.02794860e+03 -8.37063759e+02 | 5.73856973e+02 -3.02794860e+03 -8.37063759e+02 18 1.52292854e+03 1.11579681e+03 -9.88563448e+02 | 1.52292854e+03 1.11579681e+03 -9.88563448e+02 19 -1.86182331e+01 2.06685674e+01 -5.23775754e+01 | -1.86182331e+01 2.06685674e+01 -5.23775754e+01 20 -3.88475005e+00 3.08637766e+01 3.15257196e+01 | -3.88475005e+00 3.08637766e+01 3.15257196e+01 21 -4.39775448e+01 6.67914644e+01 -5.38842489e+01 | -4.39775448e+01 6.67914644e+01 -5.38842489e+01 22 -2.09587076e+03 1.89993430e+03 1.82100024e+03 | -2.09587076e+03 1.89993430e+03 1.82100024e+03 23 -1.55204230e+01 1.93227003e+01 -9.38836177e+00 | -1.55204230e+01 1.93227003e+01 -9.38836177e+00 24 3.62011069e+01 8.00872927e+01 -1.06524159e+02 | 3.62011069e+01 8.00872927e+01 -1.06524159e+02 25 1.48869709e+01 -3.65142202e+02 5.30208722e+02 | 1.48869709e+01 -3.65142202e+02 5.30208722e+02 26 9.50361020e+01 2.99850256e+02 -5.74316056e+02 | 9.50361020e+01 2.99850256e+02 -5.74316056e+02 27 -8.29228840e+00 -7.54295308e+00 2.78485953e+00 | -8.29228840e+00 -7.54295308e+00 2.78485953e+00 28 -4.71253854e+01 -5.23593644e+01 -1.90489400e+01 | -4.71253854e+01 -5.23593644e+01 -1.90489400e+01 29 3.98327790e+01 3.83781948e+01 2.56078429e+01 | 3.98327790e+01 3.83781948e+01 2.56078429e+01 30 -7.79236783e+01 9.21072294e+01 8.21183187e+01 | -7.79236783e+01 9.21072294e+01 8.21183187e+01 31 -4.98297461e+05 1.02386911e+06 -8.63530105e+05 | -4.98297461e+05 1.02386911e+06 -8.63530105e+05 32 2.99971340e+00 7.76463640e+00 6.22957880e+00 | 2.99971340e+00 7.76463640e+00 6.22957880e+00 33 -1.31799379e+03 -1.53432068e+03 4.38493432e+02 | -1.31799379e+03 -1.53432068e+03 4.38493432e+02 34 4.20523282e+02 1.58537437e+03 -4.52860754e+02 | 4.20523282e+02 1.58537437e+03 -4.52860754e+02 35 9.16299056e+02 -1.24414158e+02 6.83071866e+01 | 9.16299056e+02 -1.24414158e+02 6.83071866e+01 36 -1.68149315e+03 -2.46953600e+03 -1.28692749e+03 | -1.68149315e+03 -2.46953600e+03 -1.28692749e+03 37 -1.32904594e+04 -1.29721431e+04 3.63241480e+03 | -1.32904594e+04 -1.29721431e+04 3.63241480e+03 38 -1.51303191e+05 -7.78628214e+04 -1.48886227e+05 | -1.51303191e+05 -7.78628214e+04 -1.48886227e+05 39 1.51246322e+05 7.78109825e+04 1.48890588e+05 | 1.51246322e+05 7.78109825e+04 1.48890588e+05 40 -6.98135897e+02 -3.80893653e+02 1.42512636e+02 | -6.98135897e+02 -3.80893653e+02 1.42512636e+02 41 6.72503939e+02 2.20334176e+02 -1.75770762e+01 | 6.72503939e+02 2.20334176e+02 -1.75770762e+01 42 1.95210504e+02 4.86008325e+01 9.46365613e+01 | 1.95210504e+02 4.86008325e+01 9.46365613e+01 43 1.41462962e+02 -1.22464182e+02 -4.41464672e+01 | 1.41462962e+02 -1.22464182e+02 -4.41464672e+01 44 -1.54771938e+00 6.42759238e+00 -2.78829112e+00 | -1.54771938e+00 6.42759238e+00 -2.78829112e+00 45 -4.76492217e+00 7.62295817e-01 -5.69061870e+00 | -4.76492217e+00 7.62295817e-01 -5.69061870e+00 46 1.49655803e+04 1.54506992e+04 -2.35569951e+03 | 1.49655803e+04 1.54506992e+04 -2.35569951e+03 47 1.66670162e+00 1.52877272e+00 -7.10916100e+00 | 1.66670162e+00 1.52877272e+00 -7.10916100e+00 48 -5.34277908e+02 7.63705891e+02 6.12400027e+02 | -5.34277908e+02 7.63705891e+02 6.12400027e+02 49 -4.63835218e+03 -3.42776641e+03 3.27147265e+03 | -4.63835218e+03 -3.42776641e+03 3.27147265e+03 50 4.49652116e+02 -9.87711497e+02 -8.29815320e+03 | 4.49652116e+02 -9.87711497e+02 -8.29815320e+03 51 4.21872854e+03 4.38626772e+03 5.04283288e+03 | 4.21872854e+03 4.38626772e+03 5.04283288e+03 52 6.81330423e+01 3.79713993e+01 -2.94619586e+01 | 6.81330423e+01 3.79713993e+01 -2.94619586e+01 53 1.96774951e+00 -7.94993851e-01 5.11465335e-01 | 1.96774951e+00 -7.94993851e-01 5.11465335e-01 54 -1.68196181e+03 -3.71117482e+03 -2.09600202e+03 | -1.68196181e+03 -3.71117482e+03 -2.09600202e+03 55 1.68718396e+03 3.70776258e+03 2.09155270e+03 | 1.68718396e+03 3.70776258e+03 2.09155270e+03 56 1.71381513e+01 -3.35788637e+01 3.09896950e+01 | 1.71381513e+01 -3.35788637e+01 3.09896950e+01 57 -1.14349989e+00 3.08952392e+00 -3.00052706e-01 | -1.14349989e+00 3.08952392e+00 -3.00052706e-01 58 4.98303261e+05 -1.02388102e+06 8.63527889e+05 | 4.98303261e+05 -1.02388102e+06 8.63527889e+05 59 -5.34418515e+00 -4.94206596e+00 -1.38999765e+00 | -5.34418515e+00 -4.94206596e+00 -1.38999765e+00 60 -1.56723429e+02 1.12411710e+02 3.72694507e+01 | -1.56723429e+02 1.12411710e+02 3.72694507e+01 61 1.92008231e-01 5.83467025e+00 1.36739733e+00 | 1.92008231e-01 5.83467025e+00 1.36739733e+00 62 -1.12044739e+05 -6.41291193e+04 -4.97782140e+04 | -1.12044739e+05 -6.41291193e+04 -4.97782140e+04 63 1.12047320e+05 6.41280796e+04 4.97645575e+04 | 1.12047320e+05 6.41280796e+04 4.97645575e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [34, 5, 32, 8, 21, 1, 22, 10, 3, 16, 7, 55, 27, 37, 53, 61, 9, 30, 50, 38, 40, 4, 6, 24, 23, 33, 60, 12, 51, 59, 17, 44, 2, 25, 0, 57, 48, 13, 19, 46, 20, 62, 63, 47, 31, 49, 39, 43, 36, 45, 18, 28, 56, 14, 58, 11, 52, 35, 54, 29, 26, 15, 41, 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)) = 2180394.92619 V(r_1,...,r_N) = 2180394.92619 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.53128133e+03 -1.46814825e+03 -1.03999536e+03 | -2.53128133e+03 -1.46814825e+03 -1.03999536e+03 1 -8.92196984e+02 -3.47813062e+03 3.11606019e+03 | -8.92196984e+02 -3.47813062e+03 3.11606019e+03 2 3.49563323e+03 4.57813964e+03 -3.24866219e+03 | 3.49563323e+03 4.57813964e+03 -3.24866219e+03 3 -2.20134160e+03 -1.79876164e+03 8.72575777e+02 | -2.20134160e+03 -1.79876164e+03 8.72575777e+02 4 3.19427348e+02 -3.68149556e+02 2.46124639e+02 | 3.19427348e+02 -3.68149556e+02 2.46124639e+02 5 -2.49202665e+04 3.29447172e+04 -3.41368864e+04 | -2.49202665e+04 3.29447172e+04 -3.41368864e+04 6 -4.60217305e+02 5.97300541e+02 7.63704682e+02 | -4.60217305e+02 5.97300541e+02 7.63704682e+02 7 2.50770653e+06 -2.45031317e+06 -8.29862175e+05 | 2.50770653e+06 -2.45031317e+06 -8.29862175e+05 8 -1.71918531e+03 -1.82000979e+02 -1.72815316e+03 | -1.71918531e+03 -1.82000979e+02 -1.72815316e+03 9 1.25699000e+03 6.54915496e+01 1.33398909e+03 | 1.25699000e+03 6.54915496e+01 1.33398909e+03 10 -5.49420059e+03 -1.79476181e+03 -6.68717836e+02 | -5.49420059e+03 -1.79476181e+03 -6.68717836e+02 11 5.56040045e+03 1.88129423e+03 5.86264998e+02 | 5.56040045e+03 1.88129423e+03 5.86264998e+02 12 -1.01822135e+04 -8.76703906e+03 -1.31061654e+04 | -1.01822135e+04 -8.76703906e+03 -1.31061654e+04 13 1.06466062e+04 8.75065861e+03 1.35108029e+04 | 1.06466062e+04 8.75065861e+03 1.35108029e+04 14 -1.68499323e+06 -2.40496004e+06 -2.23584877e+06 | -1.68499323e+06 -2.40496004e+06 -2.23584877e+06 15 1.68359276e+06 2.40407583e+06 2.23626217e+06 | 1.68359276e+06 2.40407583e+06 2.23626217e+06 16 3.52030715e+00 -1.52070744e+00 2.66520082e+00 | 3.52030715e+00 -1.52070744e+00 2.66520082e+00 17 -3.24334890e+03 -6.63746720e+03 5.31896682e+03 | -3.24334890e+03 -6.63746720e+03 5.31896682e+03 18 2.55014287e+03 6.40323817e+03 -6.05771468e+03 | 2.55014287e+03 6.40323817e+03 -6.05771468e+03 19 5.89581192e+02 2.54006688e+02 7.12200353e+02 | 5.89581192e+02 2.54006688e+02 7.12200353e+02 20 -1.36115498e+02 -1.71747183e+01 -5.20617021e+00 | -1.36115498e+02 -1.71747183e+01 -5.20617021e+00 21 -1.43168132e+03 3.46625285e+03 -2.33890640e+03 | -1.43168132e+03 3.46625285e+03 -2.33890640e+03 22 -3.77720880e+04 -4.96505087e+04 -3.23914383e+04 | -3.77720880e+04 -4.96505087e+04 -3.23914383e+04 23 3.76914144e+04 4.97832245e+04 3.23010996e+04 | 3.76914144e+04 4.97832245e+04 3.23010996e+04 24 5.53693473e+01 2.52126401e+02 -1.09087850e+03 | 5.53693473e+01 2.52126401e+02 -1.09087850e+03 25 1.18486740e+03 2.16167447e+03 -5.76092620e+02 | 1.18486740e+03 2.16167447e+03 -5.76092620e+02 26 -3.26324929e+03 -2.03591140e+03 -3.39607006e+03 | -3.26324929e+03 -2.03591140e+03 -3.39607006e+03 27 3.26911301e+03 2.03287307e+03 3.39410460e+03 | 3.26911301e+03 2.03287307e+03 3.39410460e+03 28 2.21448184e+03 6.38726137e+02 -2.30234036e+02 | 2.21448184e+03 6.38726137e+02 -2.30234036e+02 29 1.06303127e+02 -8.80763073e+01 6.82131263e+00 | 1.06303127e+02 -8.80763073e+01 6.82131263e+00 30 -2.59152916e+03 -3.83575602e+03 -9.90933138e+03 | -2.59152916e+03 -3.83575602e+03 -9.90933138e+03 31 1.50107112e+03 4.68891854e+03 8.90547495e+03 | 1.50107112e+03 4.68891854e+03 8.90547495e+03 32 -1.00079676e+07 -7.79270992e+06 -1.14192475e+07 | -1.00079676e+07 -7.79270992e+06 -1.14192475e+07 33 1.00080218e+07 7.79216454e+06 1.14185871e+07 | 1.00080218e+07 7.79216454e+06 1.14185871e+07 34 -3.21267034e+02 5.55483370e+02 4.60819482e+02 | -3.21267034e+02 5.55483370e+02 4.60819482e+02 35 4.01141423e+05 -6.88017493e+04 -8.45825448e+04 | 4.01141423e+05 -6.88017493e+04 -8.45825448e+04 36 -4.71014169e+01 -4.07218933e+02 -1.48732669e+02 | -4.71014169e+01 -4.07218933e+02 -1.48732669e+02 37 -2.09094676e+03 -1.35022433e+03 1.51227522e+03 | -2.09094676e+03 -1.35022433e+03 1.51227522e+03 38 -2.30943768e+02 6.15570575e+02 5.09857836e+02 | -2.30943768e+02 6.15570575e+02 5.09857836e+02 39 -2.36833025e+03 -6.22910534e+02 3.08607576e+03 | -2.36833025e+03 -6.22910534e+02 3.08607576e+03 40 2.53400977e+04 -3.35032804e+04 3.38787296e+04 | 2.53400977e+04 -3.35032804e+04 3.38787296e+04 41 8.88860699e+02 -1.24058174e+03 -6.16218449e+02 | 8.88860699e+02 -1.24058174e+03 -6.16218449e+02 42 2.72488286e+02 -3.56922323e+02 5.44158664e+02 | 2.72488286e+02 -3.56922323e+02 5.44158664e+02 43 1.12557506e+01 -1.94576720e+01 -2.31742891e+01 | 1.12557506e+01 -1.94576720e+01 -2.31742891e+01 44 -2.23122933e+05 -5.70979279e+05 -5.16678496e+05 | -2.23122933e+05 -5.70979279e+05 -5.16678496e+05 45 2.23207473e+05 5.70935875e+05 5.16712811e+05 | 2.23207473e+05 5.70935875e+05 5.16712811e+05 46 -4.55868479e+04 -4.95946042e+04 -2.45687280e+04 | -4.55868479e+04 -4.95946042e+04 -2.45687280e+04 47 4.69609489e+04 5.24689345e+04 2.39762945e+04 | 4.69609489e+04 5.24689345e+04 2.39762945e+04 48 -2.50782633e+06 2.45038906e+06 8.29886351e+05 | -2.50782633e+06 2.45038906e+06 8.29886351e+05 49 -1.27889711e+03 6.41520515e+02 -4.28145653e+02 | -1.27889711e+03 6.41520515e+02 -4.28145653e+02 50 1.45158196e+02 -2.35867118e+01 -3.79105411e+01 | 1.45158196e+02 -2.35867118e+01 -3.79105411e+01 51 -9.12908878e+01 1.42778468e+02 -1.07781131e+02 | -9.12908878e+01 1.42778468e+02 -1.07781131e+02 52 -3.97849102e+05 6.86520672e+04 8.21687228e+04 | -3.97849102e+05 6.86520672e+04 8.21687228e+04 53 -1.24281748e+02 -6.17165637e+01 1.44744583e+02 | -1.24281748e+02 -6.17165637e+01 1.44744583e+02 54 -1.03035631e+04 -9.89100362e+03 -6.38653757e+03 | -1.03035631e+04 -9.89100362e+03 -6.38653757e+03 55 1.03076780e+04 9.88861838e+03 6.38456936e+03 | 1.03076780e+04 9.88861838e+03 6.38456936e+03 56 -1.41938678e+04 -8.83383161e+03 -2.16531345e+04 | -1.41938678e+04 -8.83383161e+03 -2.16531345e+04 57 1.59033121e+04 5.57421866e+03 2.39252840e+04 | 1.59033121e+04 5.57421866e+03 2.39252840e+04 58 -7.10312918e+03 -1.19291533e+04 -8.43494101e+03 | -7.10312918e+03 -1.19291533e+04 -8.43494101e+03 59 8.17106391e+03 1.11513195e+04 9.45847447e+03 | 8.17106391e+03 1.11513195e+04 9.45847447e+03 60 -5.57721393e+04 -8.40733847e+04 -3.44079146e+04 | -5.57721393e+04 -8.40733847e+04 -3.44079146e+04 61 5.57860248e+04 8.41135651e+04 3.44236539e+04 | 5.57860248e+04 8.41135651e+04 3.44236539e+04 62 2.05014639e+02 -7.90020956e+01 -3.94538588e+01 | 2.05014639e+02 -7.90020956e+01 -3.94538588e+01 63 3.87334138e+00 6.42107063e+00 3.65039051e+00 | 3.87334138e+00 6.42107063e+00 3.65039051e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [51, 23, 39, 58, 40, 32, 24, 8, 7, 31, 18, 52, 50, 27, 33, 53, 20, 25, 10, 60, 16, 36, 47, 1, 6, 17, 44, 13, 35, 54, 41, 9, 5, 14, 42, 28, 21, 49, 55, 2, 4, 30, 34, 56, 26, 59, 48, 22, 46, 37, 12, 0, 11, 15, 29, 38, 43, 61, 3, 45, 19, 57, 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)) = 284838.441101 V(r_1,...,r_N) = 284838.441101 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.28906174e+04 -1.79551260e+04 -4.63542222e+04 | -3.28906174e+04 -1.79551260e+04 -4.63542222e+04 1 3.31168873e+04 1.70032999e+04 4.51138489e+04 | 3.31168873e+04 1.70032999e+04 4.51138489e+04 2 -1.82251434e+05 -1.13919372e+05 -1.49010032e+05 | -1.82251434e+05 -1.13919372e+05 -1.49010032e+05 3 1.81746549e+05 1.14011413e+05 1.47587724e+05 | 1.81746549e+05 1.14011413e+05 1.47587724e+05 4 -4.57060646e+01 -7.01281267e+01 -9.50670430e+01 | -4.57060646e+01 -7.01281267e+01 -9.50670430e+01 5 -8.57831861e+02 7.75433354e+02 -6.44639436e+02 | -8.57831861e+02 7.75433354e+02 -6.44639436e+02 6 -2.15436243e+02 9.58297071e+02 1.24612418e+03 | -2.15436243e+02 9.58297071e+02 1.24612418e+03 7 6.25572731e+02 -3.72004949e+03 -6.23146261e+03 | 6.25572731e+02 -3.72004949e+03 -6.23146261e+03 8 3.40583238e-01 5.14818517e+00 3.39838615e+00 | 3.40583238e-01 5.14818517e+00 3.39838615e+00 9 -8.94527020e+03 -2.91142963e+04 2.92569860e+04 | -8.94527020e+03 -2.91142963e+04 2.92569860e+04 10 8.93145761e+03 2.91294606e+04 -2.92565896e+04 | 8.93145761e+03 2.91294606e+04 -2.92565896e+04 11 2.21339770e+02 -2.96095724e+02 -1.57293414e+01 | 2.21339770e+02 -2.96095724e+02 -1.57293414e+01 12 2.67041103e+00 -4.24928802e+00 7.89013131e+00 | 2.67041103e+00 -4.24928802e+00 7.89013131e+00 13 -4.09266085e+00 -1.59254404e+00 -9.93299087e-01 | -4.09266085e+00 -1.59254404e+00 -9.93299087e-01 14 3.23682109e+02 -3.98837665e+02 1.66561983e+03 | 3.23682109e+02 -3.98837665e+02 1.66561983e+03 15 -1.95337267e+02 -2.80977136e+02 3.70298483e+02 | -1.95337267e+02 -2.80977136e+02 3.70298483e+02 16 1.80115573e+00 -1.43885703e+01 -1.12580371e+00 | 1.80115573e+00 -1.43885703e+01 -1.12580371e+00 17 1.41186079e+03 -2.49312943e+03 -2.55217429e+03 | 1.41186079e+03 -2.49312943e+03 -2.55217429e+03 18 2.04113994e+00 -3.55821564e+00 -5.96652934e-01 | 2.04113994e+00 -3.55821564e+00 -5.96652934e-01 19 4.73351069e+00 -3.52192354e+00 4.17045211e+00 | 4.73351069e+00 -3.52192354e+00 4.17045211e+00 20 4.72882892e+03 2.15634413e+03 -3.61973290e+03 | 4.72882892e+03 2.15634413e+03 -3.61973290e+03 21 -1.97913557e+02 -3.85753023e+01 4.46543203e+01 | -1.97913557e+02 -3.85753023e+01 4.46543203e+01 22 -4.76068277e+05 -1.06495544e+06 -8.46608461e+05 | -4.76068277e+05 -1.06495544e+06 -8.46608461e+05 23 4.74563680e+05 1.06755189e+06 8.49101699e+05 | 4.74563680e+05 1.06755189e+06 8.49101699e+05 24 1.57342060e+02 2.72213204e+02 -2.79269127e+02 | 1.57342060e+02 2.72213204e+02 -2.79269127e+02 25 3.45048775e+03 -2.81516591e+03 -7.10085664e+03 | 3.45048775e+03 -2.81516591e+03 -7.10085664e+03 26 1.53044993e+01 2.38454837e+01 -1.55733772e+01 | 1.53044993e+01 2.38454837e+01 -1.55733772e+01 27 -4.25246501e+00 -4.36012819e+00 1.61567016e+00 | -4.25246501e+00 -4.36012819e+00 1.61567016e+00 28 -2.10616480e+03 -4.11789572e+03 -5.06079213e+03 | -2.10616480e+03 -4.11789572e+03 -5.06079213e+03 29 2.50582615e+03 4.41224228e+03 4.54224869e+03 | 2.50582615e+03 4.41224228e+03 4.54224869e+03 30 -3.35817866e+03 3.16852402e+03 6.76721147e+03 | -3.35817866e+03 3.16852402e+03 6.76721147e+03 31 -4.35570369e+02 6.79545748e+02 -2.72256216e+02 | -4.35570369e+02 6.79545748e+02 -2.72256216e+02 32 -7.47914151e+00 -6.07171165e-01 -2.13905787e+00 | -7.47914151e+00 -6.07171165e-01 -2.13905787e+00 33 -7.76034504e+03 7.72584156e+04 -3.02141438e+05 | -7.76034504e+03 7.72584156e+04 -3.02141438e+05 34 1.68778633e+02 4.36749477e+03 -9.66918537e+02 | 1.68778633e+02 4.36749477e+03 -9.66918537e+02 35 3.00010198e+01 5.36101564e+01 -9.57284658e+01 | 3.00010198e+01 5.36101564e+01 -9.57284658e+01 36 7.60821471e+03 -8.16592037e+04 3.03137573e+05 | 7.60821471e+03 -8.16592037e+04 3.03137573e+05 37 -2.64079980e+03 -2.05354682e+04 4.46937217e+03 | -2.64079980e+03 -2.05354682e+04 4.46937217e+03 38 -1.90210977e+02 -1.45721348e+02 -9.04921732e+01 | -1.90210977e+02 -1.45721348e+02 -9.04921732e+01 39 -2.85815612e+05 7.03223112e+04 4.73039740e+05 | -2.85815612e+05 7.03223112e+04 4.73039740e+05 40 7.92865993e+02 -7.96520765e+02 6.52466949e+02 | 7.92865993e+02 -7.96520765e+02 6.52466949e+02 41 -1.30954332e+03 -2.95957476e+03 1.37484950e+03 | -1.30954332e+03 -2.95957476e+03 1.37484950e+03 42 4.05116503e+02 2.71183163e+03 -1.78139032e+03 | 4.05116503e+02 2.71183163e+03 -1.78139032e+03 43 1.01173628e+03 3.12802413e+02 4.33788057e+02 | 1.01173628e+03 3.12802413e+02 4.33788057e+02 44 -4.72951404e-01 -9.31839039e+01 -5.78027525e+01 | -4.72951404e-01 -9.31839039e+01 -5.78027525e+01 45 3.77816876e+01 7.27227247e+01 7.48167153e+01 | 3.77816876e+01 7.27227247e+01 7.48167153e+01 46 2.51707626e+03 2.03075011e+04 -4.44086975e+03 | 2.51707626e+03 2.03075011e+04 -4.44086975e+03 47 1.11818224e+02 1.72001964e+02 6.70003450e+01 | 1.11818224e+02 1.72001964e+02 6.70003450e+01 48 -5.62472807e+03 1.38454661e+03 9.68725319e+03 | -5.62472807e+03 1.38454661e+03 9.68725319e+03 49 -3.30463945e+02 3.92192425e+02 -4.85684539e+02 | -3.30463945e+02 3.92192425e+02 -4.85684539e+02 50 -7.33006362e+01 5.12831927e-01 1.32239801e+02 | -7.33006362e+01 5.12831927e-01 1.32239801e+02 51 -9.38084038e+01 1.04433080e+02 -6.70545758e+01 | -9.38084038e+01 1.04433080e+02 -6.70545758e+01 52 2.86357436e+05 -7.08505439e+04 -4.72551267e+05 | 2.86357436e+05 -7.08505439e+04 -4.72551267e+05 53 6.73954776e+01 1.03291996e+02 3.44469230e+01 | 6.73954776e+01 1.03291996e+02 3.44469230e+01 54 -1.47219749e+02 1.44596100e+02 -2.44197722e+00 | -1.47219749e+02 1.44596100e+02 -2.44197722e+00 55 8.03079833e+01 4.68144517e+01 7.70039784e+01 | 8.03079833e+01 4.68144517e+01 7.70039784e+01 56 -6.26787463e+02 2.15496688e+01 -8.26917563e+02 | -6.26787463e+02 2.15496688e+01 -8.26917563e+02 57 -5.82302585e+04 3.61549666e+04 -4.77253867e+04 | -5.82302585e+04 3.61549666e+04 -4.77253867e+04 58 2.71440029e+02 -5.41914178e+02 4.93996557e+02 | 2.71440029e+02 -5.41914178e+02 4.93996557e+02 59 2.62425630e+00 -4.05696643e-01 6.64435698e+00 | 2.62425630e+00 -4.05696643e-01 6.64435698e+00 60 5.90143260e+04 -3.62242511e+04 4.88732683e+04 | 5.90143260e+04 -3.62242511e+04 4.88732683e+04 61 3.26800527e+01 3.64149125e+01 3.50600841e+01 | 3.26800527e+01 3.64149125e+01 3.50600841e+01 62 -4.89082452e+04 -6.47117206e+04 -3.86986418e+04 | -4.89082452e+04 -6.47117206e+04 -3.86986418e+04 63 4.90153523e+04 6.46101990e+04 3.87507363e+04 | 4.90153523e+04 6.46101990e+04 3.87507363e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [36, 14, 31, 12, 29, 57, 34, 22, 43, 40, 38, 20, 3, 41, 1, 50, 28, 24, 54, 63, 11, 59, 7, 37, 17, 35, 60, 52, 16, 4, 45, 2, 51, 61, 6, 25, 0, 23, 10, 53, 9, 13, 56, 8, 47, 30, 48, 44, 46, 58, 15, 32, 27, 39, 18, 62, 42, 5, 49, 21, 26, 33, 55, 19] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 22.2844953821 V(r_1,...,r_N) = 22.2844953821 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.66718680e+00 2.85775262e+00 1.25461635e+00 | 3.66718680e+00 2.85775262e+00 1.25461635e+00 1 -3.76356897e+02 -8.38887308e+02 9.35951948e+02 | -3.76356897e+02 -8.38887308e+02 9.35951948e+02 2 3.74199306e+02 8.35797720e+02 -9.33304382e+02 | 3.74199306e+02 8.35797720e+02 -9.33304382e+02 3 1.39227185e+00 -2.13272885e+00 2.29443013e-01 | 1.39227185e+00 -2.13272885e+00 2.29443013e-01 4 -2.22398060e+00 2.17638339e-01 -3.25252448e+00 | -2.22398060e+00 2.17638339e-01 -3.25252448e+00 5 -9.19581487e+00 2.73907830e-01 6.09701664e+00 | -9.19581487e+00 2.73907830e-01 6.09701664e+00 6 -7.51604572e+01 -9.15488366e+01 -8.88599128e+01 | -7.51604572e+01 -9.15488366e+01 -8.88599128e+01 7 7.95340974e+01 9.49603655e+01 9.32817240e+01 | 7.95340974e+01 9.49603655e+01 9.32817240e+01 8 1.07377460e+00 8.85083675e-01 1.31802197e+00 | 1.07377460e+00 8.85083675e-01 1.31802197e+00 9 -4.96934433e+00 4.41253963e+00 -6.67875288e+00 | -4.96934433e+00 4.41253963e+00 -6.67875288e+00 10 6.35657560e-01 -1.80686594e+00 1.34180618e+00 | 6.35657560e-01 -1.80686594e+00 1.34180618e+00 11 -2.68459949e+00 -9.66237261e-01 6.85568719e-01 | -2.68459949e+00 -9.66237261e-01 6.85568719e-01 12 -4.63557792e+01 -2.43295818e+01 -3.52215357e+01 | -4.63557792e+01 -2.43295818e+01 -3.52215357e+01 13 4.88926677e+01 2.54910009e+01 4.15040614e+01 | 4.88926677e+01 2.54910009e+01 4.15040614e+01 14 9.68340833e+00 1.03718215e+01 -2.86512789e+00 | 9.68340833e+00 1.03718215e+01 -2.86512789e+00 15 -1.87882889e+00 -2.31779433e-01 7.37304258e-01 | -1.87882889e+00 -2.31779433e-01 7.37304258e-01 16 4.70049261e-01 1.00928331e-01 5.62261982e-01 | 4.70049261e-01 1.00928331e-01 5.62261982e-01 17 8.91174275e+01 -7.86594541e+01 -9.42060697e+01 | 8.91174275e+01 -7.86594541e+01 -9.42060697e+01 18 2.53604062e+00 9.23236014e-01 4.88286171e+00 | 2.53604062e+00 9.23236014e-01 4.88286171e+00 19 -6.75926416e-01 -4.80163041e+00 -6.12178857e-02 | -6.75926416e-01 -4.80163041e+00 -6.12178857e-02 20 -1.53195204e+00 8.49146647e-01 1.11934119e+00 | -1.53195204e+00 8.49146647e-01 1.11934119e+00 21 3.01920240e+00 -2.48774221e+00 3.79257066e+00 | 3.01920240e+00 -2.48774221e+00 3.79257066e+00 22 -8.49897943e+01 7.79004675e+01 9.52904663e+01 | -8.49897943e+01 7.79004675e+01 9.52904663e+01 23 3.97338381e-01 -3.31676575e+00 1.05349545e+00 | 3.97338381e-01 -3.31676575e+00 1.05349545e+00 24 -2.58774157e-01 -8.52068843e-01 4.56187312e+00 | -2.58774157e-01 -8.52068843e-01 4.56187312e+00 25 5.87649827e+01 -2.44656232e+01 -5.24519021e+01 | 5.87649827e+01 -2.44656232e+01 -5.24519021e+01 26 -4.59774876e-01 1.20879071e+00 2.91428968e+00 | -4.59774876e-01 1.20879071e+00 2.91428968e+00 27 -8.61011881e-01 -2.25365124e+00 -1.68466572e+00 | -8.61011881e-01 -2.25365124e+00 -1.68466572e+00 28 -2.29239250e+00 1.96035702e+00 -1.11552138e+00 | -2.29239250e+00 1.96035702e+00 -1.11552138e+00 29 -4.17243285e+00 3.15521398e+00 7.68777757e-01 | -4.17243285e+00 3.15521398e+00 7.68777757e-01 30 -5.86402970e+01 2.47865163e+01 5.38739487e+01 | -5.86402970e+01 2.47865163e+01 5.38739487e+01 31 -4.71483015e+01 7.90099586e+00 -1.63772084e+01 | -4.71483015e+01 7.90099586e+00 -1.63772084e+01 32 2.05431463e+00 2.52010044e+00 2.61916943e+00 | 2.05431463e+00 2.52010044e+00 2.61916943e+00 33 -1.43731353e+00 -4.48607736e-01 -1.74185708e+00 | -1.43731353e+00 -4.48607736e-01 -1.74185708e+00 34 -1.20452118e+00 -1.31157348e+00 -4.32163944e+00 | -1.20452118e+00 -1.31157348e+00 -4.32163944e+00 35 -3.41534798e-01 4.48812741e+00 9.55345789e-01 | -3.41534798e-01 4.48812741e+00 9.55345789e-01 36 2.20471811e+00 3.43287484e+00 1.97976636e+00 | 2.20471811e+00 3.43287484e+00 1.97976636e+00 37 -7.16262622e-01 -7.40212897e-01 -4.73872749e+00 | -7.16262622e-01 -7.40212897e-01 -4.73872749e+00 38 3.56323787e+00 2.08321227e+00 3.69260923e-01 | 3.56323787e+00 2.08321227e+00 3.69260923e-01 39 -6.15222750e-01 -1.47430439e+00 -3.96106366e+00 | -6.15222750e-01 -1.47430439e+00 -3.96106366e+00 40 3.35115207e-02 2.83627510e+00 2.43185076e+00 | 3.35115207e-02 2.83627510e+00 2.43185076e+00 41 2.55228940e+00 -3.82928717e+00 -4.23239971e+00 | 2.55228940e+00 -3.82928717e+00 -4.23239971e+00 42 -2.92886615e+00 7.88997125e-01 -9.94407139e-01 | -2.92886615e+00 7.88997125e-01 -9.94407139e-01 43 -4.11701376e+00 2.38945007e+00 1.87609471e+00 | -4.11701376e+00 2.38945007e+00 1.87609471e+00 44 -2.67066403e-01 1.62974872e+00 -4.96273296e-01 | -2.67066403e-01 1.62974872e+00 -4.96273296e-01 45 -1.25156151e+00 7.60721260e-02 -6.31387492e-01 | -1.25156151e+00 7.60721260e-02 -6.31387492e-01 46 -1.39241450e+00 1.46223249e+00 4.22932560e+00 | -1.39241450e+00 1.46223249e+00 4.22932560e+00 47 -8.91576206e-01 -3.15316604e-01 -2.70473403e+00 | -8.91576206e-01 -3.15316604e-01 -2.70473403e+00 48 6.22069599e+00 -1.38834525e+00 -8.37885058e-01 | 6.22069599e+00 -1.38834525e+00 -8.37885058e-01 49 1.24329394e+00 -3.35514979e+00 1.22164931e+00 | 1.24329394e+00 -3.35514979e+00 1.22164931e+00 50 7.79534946e-01 -1.37143077e+00 -1.53195926e+00 | 7.79534946e-01 -1.37143077e+00 -1.53195926e+00 51 2.45684262e+00 -3.31742083e+00 -1.52883127e-01 | 2.45684262e+00 -3.31742083e+00 -1.52883127e-01 52 1.22413847e+00 5.42013030e-01 -3.49715691e+00 | 1.22413847e+00 5.42013030e-01 -3.49715691e+00 53 -2.84943135e+00 -2.02070437e+00 -3.78974831e+00 | -2.84943135e+00 -2.02070437e+00 -3.78974831e+00 54 2.29175964e+00 -6.71749540e-02 -1.82454143e-01 | 2.29175964e+00 -6.71749540e-02 -1.82454143e-01 55 -6.78605448e-01 -1.25664133e+00 -1.29311927e+00 | -6.78605448e-01 -1.25664133e+00 -1.29311927e+00 56 -1.70246624e+02 -2.38157997e+02 -7.68008731e+01 | -1.70246624e+02 -2.38157997e+02 -7.68008731e+01 57 1.66612438e+02 2.40536701e+02 7.22422311e+01 | 1.66612438e+02 2.40536701e+02 7.22422311e+01 58 4.87896724e+01 -1.41376049e+01 1.77767087e+01 | 4.87896724e+01 -1.41376049e+01 1.77767087e+01 59 -1.56656143e+00 -1.17315228e+00 -1.17058363e+00 | -1.56656143e+00 -1.17315228e+00 -1.17058363e+00 60 4.19665760e+00 -9.11264963e-01 6.42575423e-01 | 4.19665760e+00 -9.11264963e-01 6.42575423e-01 61 -3.23457446e+00 -2.99044001e+00 -2.93585685e+00 | -3.23457446e+00 -2.99044001e+00 -2.93585685e+00 62 -3.86009672e+00 -1.39585803e+00 -4.84556883e+00 | -3.86009672e+00 -1.39585803e+00 -4.84556883e+00 63 -1.50910899e-01 -4.36526514e-01 -6.25976500e-01 | -1.50910899e-01 -4.36526514e-01 -6.25976500e-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 = [24, 22, 56, 26, 58, 27, 15, 57, 23, 19, 55, 63, 39, 51, 25, 6, 29, 40, 20, 9, 18, 52, 1, 8, 0, 14, 3, 5, 53, 16, 61, 45, 50, 62, 36, 54, 34, 46, 44, 12, 17, 49, 60, 48, 38, 31, 37, 59, 43, 41, 32, 13, 21, 28, 35, 10, 2, 7, 4, 47, 42, 30, 33, 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)) = 36231359.9224 V(r_1,...,r_N) = 36231359.9224 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.23835536e+04 -2.99905476e+04 -3.49113135e+04 | -2.23835536e+04 -2.99905476e+04 -3.49113135e+04 1 1.81641064e+04 2.46191795e+04 2.68604490e+04 | 1.81641064e+04 2.46191795e+04 2.68604490e+04 2 2.91349301e+03 -6.04491266e+02 -8.21260983e+03 | 2.91349301e+03 -6.04491266e+02 -8.21260983e+03 3 -1.33161829e+07 8.30386969e+06 -9.17769016e+06 | -1.33161829e+07 8.30386969e+06 -9.17769016e+06 4 4.01584852e+03 -5.73734099e+03 2.72931244e+03 | 4.01584852e+03 -5.73734099e+03 2.72931244e+03 5 2.28858355e+06 -2.73668779e+06 -7.84333361e+06 | 2.28858355e+06 -2.73668779e+06 -7.84333361e+06 6 -2.48420809e+06 -1.24150514e+06 -5.38793777e+06 | -2.48420809e+06 -1.24150514e+06 -5.38793777e+06 7 2.30191765e+06 1.11042100e+06 5.50848602e+06 | 2.30191765e+06 1.11042100e+06 5.50848602e+06 8 -2.07245505e+05 -4.10648675e+05 -2.13663901e+05 | -2.07245505e+05 -4.10648675e+05 -2.13663901e+05 9 -8.88427394e+04 3.03508925e+05 3.62607022e+05 | -8.88427394e+04 3.03508925e+05 3.62607022e+05 10 2.98000260e+05 9.62711802e+04 -1.62167101e+05 | 2.98000260e+05 9.62711802e+04 -1.62167101e+05 11 3.38898380e+04 -1.13029027e+04 -2.63226192e+05 | 3.38898380e+04 -1.13029027e+04 -2.63226192e+05 12 -9.60208865e+03 -1.44239604e+04 -3.51086756e+03 | -9.60208865e+03 -1.44239604e+04 -3.51086756e+03 13 2.55371617e+05 -5.39976806e+05 -5.68471295e+05 | 2.55371617e+05 -5.39976806e+05 -5.68471295e+05 14 1.32624751e+07 -8.32926221e+06 9.02413184e+06 | 1.32624751e+07 -8.32926221e+06 9.02413184e+06 15 1.22040568e+05 1.24134087e+04 6.03438075e+04 | 1.22040568e+05 1.24134087e+04 6.03438075e+04 16 -7.31396263e+03 -1.07450316e+04 -7.07301077e+03 | -7.31396263e+03 -1.07450316e+04 -7.07301077e+03 17 -1.80591545e+05 -3.28794728e+05 7.80195807e+04 | -1.80591545e+05 -3.28794728e+05 7.80195807e+04 18 -2.66733210e+07 -1.28279470e+07 -3.55080152e+07 | -2.66733210e+07 -1.28279470e+07 -3.55080152e+07 19 2.68212634e+07 1.31985472e+07 3.53834017e+07 | 2.68212634e+07 1.31985472e+07 3.53834017e+07 20 1.00586814e+05 1.55021514e+05 -6.00567168e+04 | 1.00586814e+05 1.55021514e+05 -6.00567168e+04 21 -2.00384868e+06 -4.01118876e+06 2.84265503e+06 | -2.00384868e+06 -4.01118876e+06 2.84265503e+06 22 -7.32998378e+03 1.12805144e+03 5.04948632e+03 | -7.32998378e+03 1.12805144e+03 5.04948632e+03 23 -1.31582969e+05 1.62990753e+05 -1.63830824e+05 | -1.31582969e+05 1.62990753e+05 -1.63830824e+05 24 -1.52712776e+06 -2.16867540e+06 -2.36793694e+06 | -1.52712776e+06 -2.16867540e+06 -2.36793694e+06 25 1.52746211e+06 2.16796569e+06 2.36484562e+06 | 1.52746211e+06 2.16796569e+06 2.36484562e+06 26 -9.36571043e+04 -1.97502111e+05 -1.73385765e+05 | -9.36571043e+04 -1.97502111e+05 -1.73385765e+05 27 9.47365935e+04 1.98543211e+05 1.72772740e+05 | 9.47365935e+04 1.98543211e+05 1.72772740e+05 28 -1.29194515e+04 2.81593362e+04 2.57164540e+05 | -1.29194515e+04 2.81593362e+04 2.57164540e+05 29 1.35252352e+08 -6.25273723e+07 -9.65076375e+07 | 1.35252352e+08 -6.25273723e+07 -9.65076375e+07 30 2.03347328e+06 3.96757711e+06 -2.80456276e+06 | 2.03347328e+06 3.96757711e+06 -2.80456276e+06 31 1.40665082e+04 1.77814735e+04 7.92454010e+03 | 1.40665082e+04 1.77814735e+04 7.92454010e+03 32 -5.18503090e+03 -3.26922272e+03 -8.80966665e+03 | -5.18503090e+03 -3.26922272e+03 -8.80966665e+03 33 -1.71690847e+05 1.37080833e+05 -2.06265248e+05 | -1.71690847e+05 1.37080833e+05 -2.06265248e+05 34 -2.29917408e+06 2.69644254e+06 7.87194102e+06 | -2.29917408e+06 2.69644254e+06 7.87194102e+06 35 7.39202187e+04 -2.12751499e+05 -1.96367911e+05 | 7.39202187e+04 -2.12751499e+05 -1.96367911e+05 36 8.82971202e+04 -2.48470799e+05 1.43002472e+05 | 8.82971202e+04 -2.48470799e+05 1.43002472e+05 37 -9.46028602e+04 -1.29189076e+04 1.47744912e+05 | -9.46028602e+04 -1.29189076e+04 1.47744912e+05 38 -8.65113584e+04 -1.08049878e+05 -3.15010185e+05 | -8.65113584e+04 -1.08049878e+05 -3.15010185e+05 39 8.46051122e+04 1.10082826e+05 3.16984750e+05 | 8.46051122e+04 1.10082826e+05 3.16984750e+05 40 -7.01678001e+04 -4.31613415e+04 -7.20296210e+04 | -7.01678001e+04 -4.31613415e+04 -7.20296210e+04 41 -9.18029007e+05 2.25466994e+05 -1.31295507e+06 | -9.18029007e+05 2.25466994e+05 -1.31295507e+06 42 -2.41093567e+05 5.36268747e+05 5.71043102e+05 | -2.41093567e+05 5.36268747e+05 5.71043102e+05 43 1.42099890e+04 5.95356151e+03 3.15918216e+03 | 1.42099890e+04 5.95356151e+03 3.15918216e+03 44 9.53470992e+05 -1.87856677e+05 1.34981938e+06 | 9.53470992e+05 -1.87856677e+05 1.34981938e+06 45 3.54533211e+04 4.16805199e+03 3.53040352e+04 | 3.54533211e+04 4.16805199e+03 3.53040352e+04 46 1.82473190e+05 1.22885599e+05 -7.52491869e+04 | 1.82473190e+05 1.22885599e+05 -7.52491869e+04 47 -2.36812426e+07 -1.21623304e+07 4.26193425e+07 | -2.36812426e+07 -1.21623304e+07 4.26193425e+07 48 -1.37926349e+04 2.18993322e+04 9.45943706e+03 | -1.37926349e+04 2.18993322e+04 9.45943706e+03 49 -2.93992003e+04 -1.53343996e+05 8.85377617e+04 | -2.93992003e+04 -1.53343996e+05 8.85377617e+04 50 2.14363242e+05 -6.72462831e+04 -1.69344221e+03 | 2.14363242e+05 -6.72462831e+04 -1.69344221e+03 51 1.62953129e+04 1.92451138e+04 -1.59168051e+04 | 1.62953129e+04 1.92451138e+04 -1.59168051e+04 52 -4.38936132e+05 -1.39646290e+05 4.19848614e+04 | -4.38936132e+05 -1.39646290e+05 4.19848614e+04 53 -5.75420473e+06 -5.63150888e+06 7.66867837e+06 | -5.75420473e+06 -5.63150888e+06 7.66867837e+06 54 -4.60268117e+05 -7.54303660e+05 -3.96024239e+05 | -4.60268117e+05 -7.54303660e+05 -3.96024239e+05 55 3.79548197e+05 8.07535801e+05 4.66930927e+05 | 3.79548197e+05 8.07535801e+05 4.66930927e+05 56 -6.56592959e+06 -7.81595963e+06 -2.58850362e+06 | -6.56592959e+06 -7.81595963e+06 -2.58850362e+06 57 4.51556631e+06 5.41843154e+06 5.14646696e+06 | 4.51556631e+06 5.41843154e+06 5.14646696e+06 58 -1.33222269e+08 6.48962380e+07 9.39240502e+07 | -1.33222269e+08 6.48962380e+07 9.39240502e+07 59 1.95065676e+04 3.35654878e+04 2.29001719e+04 | 1.95065676e+04 3.35654878e+04 2.29001719e+04 60 2.36712221e+07 1.21549664e+07 -4.26094109e+07 | 2.36712221e+07 1.21549664e+07 -4.26094109e+07 61 6.32286938e+03 6.84504813e+03 4.05246454e+03 | 6.32286938e+03 6.84504813e+03 4.05246454e+03 62 6.13077999e+06 5.98588941e+06 -7.47564950e+06 | 6.13077999e+06 5.98588941e+06 -7.47564950e+06 63 1.30684953e+03 1.39960310e+03 1.11464170e+03 | 1.30684953e+03 1.39960310e+03 1.11464170e+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 = [59, 39, 23, 21, 7, 26, 53, 4, 42, 28, 49, 22, 15, 33, 54, 12, 25, 43, 45, 61, 30, 3, 11, 2, 27, 16, 5, 24, 9, 60, 20, 57, 51, 13, 62, 38, 41, 56, 35, 1, 46, 36, 8, 17, 55, 18, 40, 48, 47, 10, 52, 32, 50, 6, 14, 44, 37, 31, 63, 0, 29, 19, 34, 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)) = 307.438170207 V(r_1,...,r_N) = 307.438170207 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.41453414e-01 4.92132845e-01 5.41609788e-01 | 5.41453414e-01 4.92132845e-01 5.41609788e-01 1 -3.40502686e-01 -2.93130318e-01 1.76294086e-01 | -3.40502686e-01 -2.93130318e-01 1.76294086e-01 2 4.86909096e-01 -5.24741564e-02 1.69005970e-01 | 4.86909096e-01 -5.24741564e-02 1.69005970e-01 3 -2.76054287e+00 -6.40193115e+00 7.39452390e+00 | -2.76054287e+00 -6.40193115e+00 7.39452390e+00 4 -1.31223194e+01 -1.56978454e+01 -8.34865834e+00 | -1.31223194e+01 -1.56978454e+01 -8.34865834e+00 5 2.63843139e+01 1.03256202e+01 -4.04482452e+00 | 2.63843139e+01 1.03256202e+01 -4.04482452e+00 6 -2.47012323e+01 -1.98685722e+01 -3.23479944e+01 | -2.47012323e+01 -1.98685722e+01 -3.23479944e+01 7 2.57871401e+01 1.93515082e+01 3.24668076e+01 | 2.57871401e+01 1.93515082e+01 3.24668076e+01 8 9.05817391e-03 5.03551897e-01 6.32726594e-01 | 9.05817391e-03 5.03551897e-01 6.32726594e-01 9 1.26650228e+00 -2.82164292e+00 -4.13788362e+00 | 1.26650228e+00 -2.82164292e+00 -4.13788362e+00 10 -7.82697013e+00 -4.43516663e+00 -4.63733990e+00 | -7.82697013e+00 -4.43516663e+00 -4.63733990e+00 11 7.44151972e+00 4.47066832e+00 5.07536695e+00 | 7.44151972e+00 4.47066832e+00 5.07536695e+00 12 -1.04744839e+00 5.33587998e-01 -3.44339647e-01 | -1.04744839e+00 5.33587998e-01 -3.44339647e-01 13 -2.58067183e-01 6.71293361e-01 5.31061958e-01 | -2.58067183e-01 6.71293361e-01 5.31061958e-01 14 -8.42995491e-01 2.86673632e+00 4.71354200e+00 | -8.42995491e-01 2.86673632e+00 4.71354200e+00 15 -5.90318500e-01 -7.19194373e-01 6.73548062e-01 | -5.90318500e-01 -7.19194373e-01 6.73548062e-01 16 4.60950875e-01 5.92771805e-01 3.16090780e-01 | 4.60950875e-01 5.92771805e-01 3.16090780e-01 17 -6.29821399e-01 -7.44523837e-01 2.52643903e-01 | -6.29821399e-01 -7.44523837e-01 2.52643903e-01 18 -4.33540388e-01 3.01898674e-02 1.21690485e-01 | -4.33540388e-01 3.01898674e-02 1.21690485e-01 19 1.33328486e+00 -3.47952722e-01 9.45223948e-01 | 1.33328486e+00 -3.47952722e-01 9.45223948e-01 20 7.75268085e-01 1.09582865e-01 -1.14716349e-01 | 7.75268085e-01 1.09582865e-01 -1.14716349e-01 21 3.24841506e+02 -3.70696281e+02 -3.09847649e+02 | 3.24841506e+02 -3.70696281e+02 -3.09847649e+02 22 8.40365290e-01 5.10106718e-02 4.26105323e-02 | 8.40365290e-01 5.10106718e-02 4.26105323e-02 23 6.94383812e-02 -7.72629334e-01 -4.45989137e-01 | 6.94383812e-02 -7.72629334e-01 -4.45989137e-01 24 2.48091801e+00 6.67529021e+00 -6.29550686e+00 | 2.48091801e+00 6.67529021e+00 -6.29550686e+00 25 -2.47175536e+01 -1.20859742e+01 1.56339854e+01 | -2.47175536e+01 -1.20859742e+01 1.56339854e+01 26 2.67375438e+01 8.03583621e+00 -1.77443799e+01 | 2.67375438e+01 8.03583621e+00 -1.77443799e+01 27 1.08282105e+00 1.07997045e+00 3.56205591e-01 | 1.08282105e+00 1.07997045e+00 3.56205591e-01 28 -2.79216753e+00 -7.66719690e-01 -2.34499581e+00 | -2.79216753e+00 -7.66719690e-01 -2.34499581e+00 29 1.77360905e+00 1.45627145e+00 1.94476192e+00 | 1.77360905e+00 1.45627145e+00 1.94476192e+00 30 -8.11854049e+00 -1.12027661e+01 -2.02017631e+00 | -8.11854049e+00 -1.12027661e+01 -2.02017631e+00 31 3.80128343e+00 1.28491628e+01 4.56316022e+00 | 3.80128343e+00 1.28491628e+01 4.56316022e+00 32 -7.04698397e+02 -4.95385788e+02 1.03958231e+01 | -7.04698397e+02 -4.95385788e+02 1.03958231e+01 33 7.05143853e+02 4.96419780e+02 -9.24549315e+00 | 7.05143853e+02 4.96419780e+02 -9.24549315e+00 34 -1.35024119e+01 5.77543388e+00 1.24900706e+01 | -1.35024119e+01 5.77543388e+00 1.24900706e+01 35 -6.99963560e+01 -5.72795842e+01 5.06920530e+01 | -6.99963560e+01 -5.72795842e+01 5.06920530e+01 36 -1.87001175e-01 8.46441549e-01 -4.98746105e-01 | -1.87001175e-01 8.46441549e-01 -4.98746105e-01 37 -3.89153733e-01 -1.22174872e-01 -6.60353976e-01 | -3.89153733e-01 -1.22174872e-01 -6.60353976e-01 38 9.17839528e-01 -7.71435535e-01 -9.04178751e-01 | 9.17839528e-01 -7.71435535e-01 -9.04178751e-01 39 2.81189849e-01 1.02043598e-01 -3.39309603e-01 | 2.81189849e-01 1.02043598e-01 -3.39309603e-01 40 8.10345885e-02 1.14097647e+00 -2.88678425e-01 | 8.10345885e-02 1.14097647e+00 -2.88678425e-01 41 -3.69557414e+00 -3.59863244e+00 3.39298526e+00 | -3.69557414e+00 -3.59863244e+00 3.39298526e+00 42 3.36643670e+00 3.66634960e+00 -3.33069820e+00 | 3.36643670e+00 3.66634960e+00 -3.33069820e+00 43 -9.58250981e-01 5.86893412e-02 -1.93982648e-01 | -9.58250981e-01 5.86893412e-02 -1.93982648e-01 44 -1.65209706e+02 -6.33121413e+02 -1.46922440e+03 | -1.65209706e+02 -6.33121413e+02 -1.46922440e+03 45 1.64694210e+02 6.33761529e+02 1.46855513e+03 | 1.64694210e+02 6.33761529e+02 1.46855513e+03 46 -1.29301938e+00 -2.16368457e+00 -4.08012245e+00 | -1.29301938e+00 -2.16368457e+00 -4.08012245e+00 47 1.50699336e+00 2.51386504e+00 2.56179914e+00 | 1.50699336e+00 2.51386504e+00 2.56179914e+00 48 2.76652657e-01 8.12281497e-02 9.85715327e-02 | 2.76652657e-01 8.12281497e-02 9.85715327e-02 49 3.72234438e+01 -3.64632639e+01 -6.26916166e+01 | 3.72234438e+01 -3.64632639e+01 -6.26916166e+01 50 -3.24573145e+02 3.70937148e+02 3.09667270e+02 | -3.24573145e+02 3.70937148e+02 3.09667270e+02 51 -3.53890825e+00 4.21358749e-01 -2.49196219e+00 | -3.53890825e+00 4.21358749e-01 -2.49196219e+00 52 -2.51347210e+00 -1.14323725e+01 -1.08564865e+01 | -2.51347210e+00 -1.14323725e+01 -1.08564865e+01 53 2.55455118e+00 1.12981339e+01 1.01847393e+01 | 2.55455118e+00 1.12981339e+01 1.01847393e+01 54 -1.26505516e+02 -5.00628221e+01 -3.61153403e+00 | -1.26505516e+02 -5.00628221e+01 -3.61153403e+00 55 8.97555869e+01 8.60700445e+01 6.59045700e+01 | 8.97555869e+01 8.60700445e+01 6.59045700e+01 56 7.09770088e+01 5.72642174e+01 -5.01298035e+01 | 7.09770088e+01 5.72642174e+01 -5.01298035e+01 57 -3.84397660e+00 -2.49808337e+00 3.59518122e+00 | -3.84397660e+00 -2.49808337e+00 3.59518122e+00 58 3.25163370e+00 2.54968449e+00 -3.90079775e+00 | 3.25163370e+00 2.54968449e+00 -3.90079775e+00 59 -4.32008460e-01 -6.55848045e-01 -8.71927671e-02 | -4.32008460e-01 -6.55848045e-01 -8.71927671e-02 60 -4.48294854e+01 -8.43243289e+01 -5.36830822e+01 | -4.48294854e+01 -8.43243289e+01 -5.36830822e+01 61 4.45950892e+01 8.37088658e+01 5.32999162e+01 | 4.45950892e+01 8.37088658e+01 5.32999162e+01 62 3.86087642e+00 -1.59869122e+00 2.31302627e+00 | 3.86087642e+00 -1.59869122e+00 2.31302627e+00 63 -2.51883181e-01 -3.26049521e-01 -8.09098381e-01 | -2.51883181e-01 -3.26049521e-01 -8.09098381e-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 = [13, 31, 16, 14, 63, 59, 54, 36, 42, 30, 25, 23, 55, 0, 3, 19, 2, 56, 60, 15, 37, 29, 38, 11, 57, 10, 39, 48, 47, 21, 9, 1, 46, 53, 40, 50, 7, 20, 22, 26, 34, 52, 8, 51, 61, 58, 32, 28, 27, 62, 35, 43, 41, 33, 6, 12, 17, 24, 45, 5, 18, 44, 49, 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)) = 366084.307853 V(r_1,...,r_N) = 366084.307853 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.82520178e+02 -5.69673673e+02 -6.99211850e+02 | -6.82520178e+02 -5.69673673e+02 -6.99211850e+02 1 3.88996288e+05 -7.32778306e+05 -7.30663314e+05 | 3.88996288e+05 -7.32778306e+05 -7.30663314e+05 2 -2.05131607e+02 -4.46096833e+01 -3.84008162e+02 | -2.05131607e+02 -4.46096833e+01 -3.84008162e+02 3 6.98450499e+01 -4.00497473e+02 -3.96288558e+02 | 6.98450499e+01 -4.00497473e+02 -3.96288558e+02 4 -1.59844631e+01 -1.67114968e+01 -1.88036826e+00 | -1.59844631e+01 -1.67114968e+01 -1.88036826e+00 5 -3.35388644e+04 -2.81284545e+04 3.13584155e+04 | -3.35388644e+04 -2.81284545e+04 3.13584155e+04 6 -3.88588827e+05 7.31877304e+05 7.29980363e+05 | -3.88588827e+05 7.31877304e+05 7.29980363e+05 7 5.56473087e+03 -4.27722320e+04 -4.55580279e+04 | 5.56473087e+03 -4.27722320e+04 -4.55580279e+04 8 -3.32780666e+03 -8.01067202e+03 -4.09463317e+03 | -3.32780666e+03 -8.01067202e+03 -4.09463317e+03 9 1.00210537e+04 -1.83724460e+03 -1.81137889e+04 | 1.00210537e+04 -1.83724460e+03 -1.81137889e+04 10 -3.05455398e+03 -3.78645442e+03 -3.46242573e+03 | -3.05455398e+03 -3.78645442e+03 -3.46242573e+03 11 3.53203190e+03 2.72311354e+03 3.29575454e+03 | 3.53203190e+03 2.72311354e+03 3.29575454e+03 12 7.04115511e+01 -1.24120699e+02 1.01224475e+02 | 7.04115511e+01 -1.24120699e+02 1.01224475e+02 13 7.19777267e+02 -1.00776439e+03 -8.57900771e+02 | 7.19777267e+02 -1.00776439e+03 -8.57900771e+02 14 2.74018136e+04 3.74582399e+04 -9.09302140e+03 | 2.74018136e+04 3.74582399e+04 -9.09302140e+03 15 -1.39118874e+04 5.90097290e+03 -3.79707143e+03 | -1.39118874e+04 5.90097290e+03 -3.79707143e+03 16 -1.73073544e+01 -1.75060898e+01 -1.96506138e+01 | -1.73073544e+01 -1.75060898e+01 -1.96506138e+01 17 -4.15323811e+03 -6.79317217e+03 5.91174060e+03 | -4.15323811e+03 -6.79317217e+03 5.91174060e+03 18 3.81074715e+03 6.63672555e+03 -6.27815394e+03 | 3.81074715e+03 6.63672555e+03 -6.27815394e+03 19 -1.93273885e+02 4.57504033e+02 -1.16543448e+02 | -1.93273885e+02 4.57504033e+02 -1.16543448e+02 20 -4.04227726e+02 9.74819996e+02 4.45805471e+02 | -4.04227726e+02 9.74819996e+02 4.45805471e+02 21 2.09574047e+03 -2.78391275e+03 -5.06599647e+03 | 2.09574047e+03 -2.78391275e+03 -5.06599647e+03 22 -4.00358826e+01 1.91274357e+01 3.88900050e+01 | -4.00358826e+01 1.91274357e+01 3.88900050e+01 23 -3.39358815e+02 3.37340722e+02 -4.34667383e+02 | -3.39358815e+02 3.37340722e+02 -4.34667383e+02 24 -5.01022524e+01 -5.01936480e+01 -1.50808634e+01 | -5.01022524e+01 -5.01936480e+01 -1.50808634e+01 25 -1.83312281e+04 -6.20731391e+04 6.48891352e+04 | -1.83312281e+04 -6.20731391e+04 6.48891352e+04 26 -2.54781574e+04 2.54005371e+04 -1.09178603e+05 | -2.54781574e+04 2.54005371e+04 -1.09178603e+05 27 4.24539448e+04 3.85729609e+04 4.32780445e+04 | 4.24539448e+04 3.85729609e+04 4.32780445e+04 28 8.91671154e+02 -7.87740026e+02 1.15356476e+03 | 8.91671154e+02 -7.87740026e+02 1.15356476e+03 29 1.64664334e+02 -1.25557086e+02 -5.87516240e+01 | 1.64664334e+02 -1.25557086e+02 -5.87516240e+01 30 -4.03517535e+05 -1.85094389e+05 -2.88289615e+05 | -4.03517535e+05 -1.85094389e+05 -2.88289615e+05 31 4.04328541e+05 1.85030213e+05 2.88536633e+05 | 4.04328541e+05 1.85030213e+05 2.88536633e+05 32 -5.41757996e+02 -3.48277923e+02 -4.51422706e+02 | -5.41757996e+02 -3.48277923e+02 -4.51422706e+02 33 -9.91091355e+05 -5.67035597e+05 7.31605929e+05 | -9.91091355e+05 -5.67035597e+05 7.31605929e+05 34 9.88152920e+05 5.63916451e+05 -7.33145726e+05 | 9.88152920e+05 5.63916451e+05 -7.33145726e+05 35 3.39894208e+03 2.83567749e+03 1.92557997e+03 | 3.39894208e+03 2.83567749e+03 1.92557997e+03 36 -5.36510433e+02 -3.24504439e+02 -3.71725993e+02 | -5.36510433e+02 -3.24504439e+02 -3.71725993e+02 37 -4.21974404e+03 -6.07964641e+03 7.03151555e+03 | -4.21974404e+03 -6.07964641e+03 7.03151555e+03 38 -1.25940546e+02 5.85389661e+01 9.90964926e+01 | -1.25940546e+02 5.85389661e+01 9.90964926e+01 39 -3.55218819e+02 -3.00281126e+03 5.81966376e+03 | -3.55218819e+02 -3.00281126e+03 5.81966376e+03 40 -1.65995390e+03 -6.91647045e+02 -2.20429915e+02 | -1.65995390e+03 -6.91647045e+02 -2.20429915e+02 41 1.63101646e+03 7.03634461e+02 2.04904634e+02 | 1.63101646e+03 7.03634461e+02 2.04904634e+02 42 1.33339115e+04 -4.68841644e+03 4.73878072e+03 | 1.33339115e+04 -4.68841644e+03 4.73878072e+03 43 2.08095668e+01 3.10066404e+01 5.98165793e+01 | 2.08095668e+01 3.10066404e+01 5.98165793e+01 44 -6.01721297e+02 -1.05434539e+03 -8.77412245e+02 | -6.01721297e+02 -1.05434539e+03 -8.77412245e+02 45 5.97886898e+02 1.02640002e+03 9.27730975e+02 | 5.97886898e+02 1.02640002e+03 9.27730975e+02 46 2.83979766e+03 1.21392515e+03 -9.22657385e+03 | 2.83979766e+03 1.21392515e+03 -9.22657385e+03 47 1.26237287e+02 2.07447796e+03 4.36110045e+03 | 1.26237287e+02 2.07447796e+03 4.36110045e+03 48 -5.47386153e+03 4.40208180e+04 4.70128584e+04 | -5.47386153e+03 4.40208180e+04 4.70128584e+04 49 2.17663565e+02 -3.86347981e+02 -5.48113905e+02 | 2.17663565e+02 -3.86347981e+02 -5.48113905e+02 50 -2.01664142e+04 -2.13663290e+04 -4.30593626e+04 | -2.01664142e+04 -2.13663290e+04 -4.30593626e+04 51 1.81278450e+04 2.36928809e+04 4.86859965e+04 | 1.81278450e+04 2.36928809e+04 4.86859965e+04 52 3.54186936e+02 2.94663509e+03 -5.70027329e+03 | 3.54186936e+02 2.94663509e+03 -5.70027329e+03 53 5.92243547e+00 5.38813375e+00 -1.01596447e+01 | 5.92243547e+00 5.38813375e+00 -1.01596447e+01 54 -3.46183008e+02 5.38323168e+02 4.92238266e+02 | -3.46183008e+02 5.38323168e+02 4.92238266e+02 55 2.86168605e+01 1.25208937e+01 2.85254540e+01 | 2.86168605e+01 1.25208937e+01 2.85254540e+01 56 -4.77406373e+03 -2.46398583e+03 -4.66105672e+03 | -4.77406373e+03 -2.46398583e+03 -4.66105672e+03 57 -2.71696357e+04 1.03966582e+04 -3.55876864e+04 | -2.71696357e+04 1.03966582e+04 -3.55876864e+04 58 -9.18746870e+02 -1.20576201e+03 -4.58147057e+02 | -9.18746870e+02 -1.20576201e+03 -4.58147057e+02 59 7.88774508e+02 1.32466063e+03 5.94932298e+02 | 7.88774508e+02 1.32466063e+03 5.94932298e+02 60 3.67319045e+04 -1.63527622e+04 3.30970811e+04 | 3.67319045e+04 -1.63527622e+04 3.30970811e+04 61 2.27521021e+01 2.76393887e+00 8.51282111e+00 | 2.27521021e+01 2.76393887e+00 8.51282111e+00 62 -2.79567549e+03 1.19012099e+04 5.05897955e+03 | -2.79567549e+03 1.19012099e+04 5.05897955e+03 63 1.26374966e+02 1.11955417e+02 1.53911914e+02 | 1.26374966e+02 1.11955417e+02 1.53911914e+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 = [34, 45, 59, 8, 36, 56, 51, 40, 3, 19, 20, 12, 11, 46, 22, 25, 39, 61, 35, 9, 10, 50, 14, 24, 23, 15, 32, 47, 33, 60, 53, 55, 26, 28, 0, 18, 4, 42, 48, 16, 7, 54, 37, 44, 43, 1, 13, 27, 38, 52, 21, 6, 49, 30, 41, 31, 5, 63, 62, 2, 29, 17, 58, 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)) = 172104.916796 V(r_1,...,r_N) = 172104.916796 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.87263865e+02 -9.71285740e+01 -2.15640554e+02 | -1.87263865e+02 -9.71285740e+01 -2.15640554e+02 1 4.31013119e+04 -6.74584113e+04 -3.27136831e+04 | 4.31013119e+04 -6.74584113e+04 -3.27136831e+04 2 -2.37506024e+02 -7.00431304e+02 -1.12983339e+03 | -2.37506024e+02 -7.00431304e+02 -1.12983339e+03 3 1.19686703e+02 -3.71642478e+03 -3.79939479e+02 | 1.19686703e+02 -3.71642478e+03 -3.79939479e+02 4 4.45147956e+03 -5.69430718e+03 2.65187637e+03 | 4.45147956e+03 -5.69430718e+03 2.65187637e+03 5 -5.42213951e+04 -9.16201946e+04 1.14446443e+05 | -5.42213951e+04 -9.16201946e+04 1.14446443e+05 6 -4.74538306e+04 7.31996384e+04 3.03197951e+04 | -4.74538306e+04 7.31996384e+04 3.03197951e+04 7 -1.20617228e+05 1.24911774e+05 -9.78474849e+04 | -1.20617228e+05 1.24911774e+05 -9.78474849e+04 8 -1.01509718e+02 -8.99548597e+01 -7.13785975e+01 | -1.01509718e+02 -8.99548597e+01 -7.13785975e+01 9 -1.42255067e+05 -1.01523940e+05 1.65529868e+05 | -1.42255067e+05 -1.01523940e+05 1.65529868e+05 10 1.41779771e+05 1.02323182e+05 -1.66158350e+05 | 1.41779771e+05 1.02323182e+05 -1.66158350e+05 11 7.83442796e+02 -1.47398357e+03 -9.80093384e+02 | 7.83442796e+02 -1.47398357e+03 -9.80093384e+02 12 -5.08055942e+03 -5.36326970e+03 -2.71783745e+03 | -5.08055942e+03 -5.36326970e+03 -2.71783745e+03 13 5.65589392e+03 4.61442351e+03 3.38054736e+03 | 5.65589392e+03 4.61442351e+03 3.38054736e+03 14 5.79954743e+04 8.94353991e+04 -1.15905587e+05 | 5.79954743e+04 8.94353991e+04 -1.15905587e+05 15 -1.46141570e+03 2.16749274e+03 -3.67916987e+03 | -1.46141570e+03 2.16749274e+03 -3.67916987e+03 16 -7.79760175e+01 -1.98992259e+02 -3.22567944e+02 | -7.79760175e+01 -1.98992259e+02 -3.22567944e+02 17 1.14179146e+04 -2.35108019e+04 -1.75590146e+04 | 1.14179146e+04 -2.35108019e+04 -1.75590146e+04 18 -2.14893007e+03 -1.65771553e+03 -1.72901015e+03 | -2.14893007e+03 -1.65771553e+03 -1.72901015e+03 19 1.70439534e+03 2.55761167e+03 6.91216047e+02 | 1.70439534e+03 2.55761167e+03 6.91216047e+02 20 -2.28857448e+02 4.66424042e+03 7.13132878e+02 | -2.28857448e+02 4.66424042e+03 7.13132878e+02 21 1.08507900e+03 -9.00437004e+02 -3.68191556e+02 | 1.08507900e+03 -9.00437004e+02 -3.68191556e+02 22 -1.17748933e+04 2.33989491e+04 1.80090342e+04 | -1.17748933e+04 2.33989491e+04 1.80090342e+04 23 -4.32512572e+03 1.95136248e+04 -1.35193545e+04 | -4.32512572e+03 1.95136248e+04 -1.35193545e+04 24 -3.28300074e+03 -3.79919015e+03 -1.40786448e+03 | -3.28300074e+03 -3.79919015e+03 -1.40786448e+03 25 1.78102802e+03 5.12712280e+02 2.46092447e+03 | 1.78102802e+03 5.12712280e+02 2.46092447e+03 26 1.09489378e+02 2.05559315e+03 -1.71112412e+03 | 1.09489378e+02 2.05559315e+03 -1.71112412e+03 27 1.35779885e+03 1.27977650e+03 5.47450991e+02 | 1.35779885e+03 1.27977650e+03 5.47450991e+02 28 -1.12266701e+03 9.16041920e+02 2.81691549e+02 | -1.12266701e+03 9.16041920e+02 2.81691549e+02 29 3.00452799e+03 -2.65180475e+03 2.72170023e+02 | 3.00452799e+03 -2.65180475e+03 2.72170023e+02 30 7.84101418e+02 -6.48307433e+02 7.97753636e+02 | 7.84101418e+02 -6.48307433e+02 7.97753636e+02 31 -4.08525008e+03 5.93615915e+03 -5.43440613e+01 | -4.08525008e+03 5.93615915e+03 -5.43440613e+01 32 -1.94864096e+02 -2.80732078e+02 -3.83337298e+02 | -1.94864096e+02 -2.80732078e+02 -3.83337298e+02 33 2.57597874e+02 1.76070965e+02 2.59322739e+02 | 2.57597874e+02 1.76070965e+02 2.59322739e+02 34 1.16566465e+05 -1.22559038e+05 9.93320265e+04 | 1.16566465e+05 -1.22559038e+05 9.93320265e+04 35 1.84037742e+01 -3.04207143e+02 3.95155547e+02 | 1.84037742e+01 -3.04207143e+02 3.95155547e+02 36 -1.62598897e+03 -1.84810171e+03 -5.46162385e+02 | -1.62598897e+03 -1.84810171e+03 -5.46162385e+02 37 -8.91818356e+03 -2.61279905e+03 2.66286726e+04 | -8.91818356e+03 -2.61279905e+03 2.66286726e+04 38 -2.93991364e+03 -2.16906323e+03 -1.97768784e+03 | -2.93991364e+03 -2.16906323e+03 -1.97768784e+03 39 2.70603133e+03 2.10689976e+03 2.39865056e+03 | 2.70603133e+03 2.10689976e+03 2.39865056e+03 40 3.90406273e+02 -7.07434551e+02 2.00078614e+02 | 3.90406273e+02 -7.07434551e+02 2.00078614e+02 41 -4.22587137e+04 5.65002808e+04 -4.97538679e+04 | -4.22587137e+04 5.65002808e+04 -4.97538679e+04 42 1.56893767e+03 -2.07137251e+03 3.60899723e+03 | 1.56893767e+03 -2.07137251e+03 3.60899723e+03 43 3.64316725e+03 -2.54695012e+03 -5.99160504e+03 | 3.64316725e+03 -2.54695012e+03 -5.99160504e+03 44 4.26651389e+04 -5.67776652e+04 4.98563979e+04 | 4.26651389e+04 -5.67776652e+04 4.98563979e+04 45 4.63507840e+01 5.36311487e+01 2.70015277e+01 | 4.63507840e+01 5.36311487e+01 2.70015277e+01 46 1.01289750e+04 4.43957791e+03 -2.59480738e+04 | 1.01289750e+04 4.43957791e+03 -2.59480738e+04 47 3.88143659e+01 4.72384464e+01 3.52452675e+01 | 3.88143659e+01 4.72384464e+01 3.52452675e+01 48 -6.48322667e+01 4.68014769e+01 2.42412931e+01 | -6.48322667e+01 4.68014769e+01 2.42412931e+01 49 4.94043045e+05 -2.20670416e+05 1.51960235e+05 | 4.94043045e+05 -2.20670416e+05 1.51960235e+05 50 3.33202926e+03 -1.84823832e+04 1.41857508e+04 | 3.33202926e+03 -1.84823832e+04 1.41857508e+04 51 -7.97826413e+01 2.98557870e+01 -3.26272077e+01 | -7.97826413e+01 2.98557870e+01 -3.26272077e+01 52 -6.09447508e+02 -2.91857271e+03 -1.24400596e+03 | -6.09447508e+02 -2.91857271e+03 -1.24400596e+03 53 2.27080113e+03 2.36307908e+03 1.66941775e+03 | 2.27080113e+03 2.36307908e+03 1.66941775e+03 54 -4.95994118e+05 2.21603943e+05 -1.52500908e+05 | -4.95994118e+05 2.21603943e+05 -1.52500908e+05 55 2.21787949e+01 6.90067450e+01 4.13776693e+01 | 2.21787949e+01 6.90067450e+01 4.13776693e+01 56 5.21544798e+02 3.40680434e+02 -4.86277480e+02 | 5.21544798e+02 3.40680434e+02 -4.86277480e+02 57 5.96828872e+03 -1.59761287e+03 -3.41425803e+03 | 5.96828872e+03 -1.59761287e+03 -3.41425803e+03 58 1.52144352e+03 -2.75050130e+03 5.39014596e+02 | 1.52144352e+03 -2.75050130e+03 5.39014596e+02 59 2.96267606e+00 9.26924805e-01 1.25686231e+01 | 2.96267606e+00 9.26924805e-01 1.25686231e+01 60 -3.53157332e+03 2.10088122e+03 6.03477605e+03 | -3.53157332e+03 2.10088122e+03 6.03477605e+03 61 1.21975759e+02 1.87710742e+02 1.86756474e+02 | 1.21975759e+02 1.87710742e+02 1.86756474e+02 62 -6.14085102e+03 1.83839752e+03 3.22792604e+03 | -6.14085102e+03 1.83839752e+03 3.22792604e+03 63 5.47930268e+01 1.05442982e+01 2.37637674e+01 | 5.47930268e+01 1.05442982e+01 2.37637674e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Bk (Configuration in file "config-Bk.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [62, 50, 27, 56, 55, 13, 30, 35, 9, 8, 24, 33, 29, 5, 53, 20, 37, 45, 19, 18, 15, 23, 60, 21, 10, 41, 51, 2, 63, 12, 6, 59, 38, 11, 40, 7, 39, 16, 32, 36, 34, 25, 61, 58, 47, 17, 54, 44, 57, 52, 1, 26, 49, 14, 46, 4, 3, 48, 43, 31, 22, 42, 0, 28] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 595003.597617 V(r_1,...,r_N) = 595003.597617 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.45067081e+04 -8.80798556e+03 -1.96383229e+04 | -1.45067081e+04 -8.80798556e+03 -1.96383229e+04 1 1.44365648e+04 7.31313231e+03 1.93686906e+04 | 1.44365648e+04 7.31313231e+03 1.93686906e+04 2 1.06278528e+03 8.52787074e+02 -8.37753653e+02 | 1.06278528e+03 8.52787074e+02 -8.37753653e+02 3 -3.08851418e+03 2.78476358e+03 -4.71031292e+03 | -3.08851418e+03 2.78476358e+03 -4.71031292e+03 4 -1.58116096e+03 -4.69860657e+03 -1.94821008e+03 | -1.58116096e+03 -4.69860657e+03 -1.94821008e+03 5 1.61952057e+03 4.23804840e+03 7.86760454e+02 | 1.61952057e+03 4.23804840e+03 7.86760454e+02 6 -1.07398949e+03 3.36805077e+02 8.99529839e+02 | -1.07398949e+03 3.36805077e+02 8.99529839e+02 7 -8.99418061e+02 -7.47134348e+02 9.94882749e+01 | -8.99418061e+02 -7.47134348e+02 9.94882749e+01 8 -1.18391131e+03 -1.89443306e+03 -1.32797512e+03 | -1.18391131e+03 -1.89443306e+03 -1.32797512e+03 9 2.97067098e+05 -3.95099287e+05 -3.18240510e+05 | 2.97067098e+05 -3.95099287e+05 -3.18240510e+05 10 2.18739046e+04 1.55785260e+04 -3.43249230e+04 | 2.18739046e+04 1.55785260e+04 -3.43249230e+04 11 3.29434533e+02 2.07120738e+02 5.65189780e+01 | 3.29434533e+02 2.07120738e+02 5.65189780e+01 12 -1.90596335e+01 -5.46136660e+02 2.85959276e+02 | -1.90596335e+01 -5.46136660e+02 2.85959276e+02 13 3.11507110e+02 -2.27849487e+01 -8.50593102e+01 | 3.11507110e+02 -2.27849487e+01 -8.50593102e+01 14 -3.15202476e+05 3.78714428e+05 3.58098301e+05 | -3.15202476e+05 3.78714428e+05 3.58098301e+05 15 6.84015693e+03 -1.36777284e+04 -2.04751818e+03 | 6.84015693e+03 -1.36777284e+04 -2.04751818e+03 16 -1.19472684e+02 1.26495561e+02 -4.96496649e+01 | -1.19472684e+02 1.26495561e+02 -4.96496649e+01 17 -3.95744343e+04 -9.37198283e+04 3.82290828e+04 | -3.95744343e+04 -9.37198283e+04 3.82290828e+04 18 1.49669595e+04 8.22647930e+04 -4.67959750e+04 | 1.49669595e+04 8.22647930e+04 -4.67959750e+04 19 2.45480939e+04 1.15709855e+04 8.43909125e+03 | 2.45480939e+04 1.15709855e+04 8.43909125e+03 20 -1.25328407e+02 -1.43982608e+03 -1.93706591e+03 | -1.25328407e+02 -1.43982608e+03 -1.93706591e+03 21 -6.44755587e+03 -2.10129878e+03 8.04543048e+03 | -6.44755587e+03 -2.10129878e+03 8.04543048e+03 22 -1.19110651e+02 -7.23491148e+01 -5.06658123e+01 | -1.19110651e+02 -7.23491148e+01 -5.06658123e+01 23 -3.19795996e+02 1.81627394e+03 -1.29475965e+03 | -3.19795996e+02 1.81627394e+03 -1.29475965e+03 24 -3.26352568e+02 9.99275000e+01 -4.41144848e+02 | -3.26352568e+02 9.99275000e+01 -4.41144848e+02 25 -8.79356533e+03 -2.72120157e+02 -4.94367228e+03 | -8.79356533e+03 -2.72120157e+02 -4.94367228e+03 26 -9.88465500e+00 -5.62535864e+00 -2.53900969e+01 | -9.88465500e+00 -5.62535864e+00 -2.53900969e+01 27 9.44929845e+00 1.21252999e+01 1.89112088e+01 | 9.44929845e+00 1.21252999e+01 1.89112088e+01 28 9.64892257e+03 -6.24332972e+02 4.77413947e+03 | 9.64892257e+03 -6.24332972e+02 4.77413947e+03 29 1.76415806e+04 -2.02468283e+04 -2.18647531e+04 | 1.76415806e+04 -2.02468283e+04 -2.18647531e+04 30 7.48565493e+03 4.94010504e+03 -6.30311609e+03 | 7.48565493e+03 4.94010504e+03 -6.30311609e+03 31 -7.45274190e+01 9.48139354e+01 -2.37104639e+01 | -7.45274190e+01 9.48139354e+01 -2.37104639e+01 32 -1.30530100e+02 -2.01982659e+02 -1.34989105e+02 | -1.30530100e+02 -2.01982659e+02 -1.34989105e+02 33 8.85359161e+02 7.92730649e+02 -2.79259024e+03 | 8.85359161e+02 7.92730649e+02 -2.79259024e+03 34 -5.74107755e+02 -1.37149550e+03 -6.04294844e+02 | -5.74107755e+02 -1.37149550e+03 -6.04294844e+02 35 -8.52683056e+03 9.55589920e+03 -2.72133855e+03 | -8.52683056e+03 9.55589920e+03 -2.72133855e+03 36 7.66386783e+02 -1.07359596e+03 7.29105062e+02 | 7.66386783e+02 -1.07359596e+03 7.29105062e+02 37 -1.06248596e+01 -9.47391308e+01 1.55626347e+02 | -1.06248596e+01 -9.47391308e+01 1.55626347e+02 38 -1.86871880e+03 4.10135764e+02 2.34613287e+03 | -1.86871880e+03 4.10135764e+02 2.34613287e+03 39 -3.99200013e+02 -1.56464746e+03 4.44343003e+03 | -3.99200013e+02 -1.56464746e+03 4.44343003e+03 40 8.49982302e+01 -1.21862759e+02 8.50313899e+01 | 8.49982302e+01 -1.21862759e+02 8.50313899e+01 41 -6.95734095e+04 -3.11422735e+04 4.54662195e+04 | -6.95734095e+04 -3.11422735e+04 4.54662195e+04 42 -1.86978507e+05 -3.24407275e+05 -1.79738313e+05 | -1.86978507e+05 -3.24407275e+05 -1.79738313e+05 43 2.61506207e+05 3.52531161e+05 1.32392575e+05 | 2.61506207e+05 3.52531161e+05 1.32392575e+05 44 -5.62826629e+01 -9.23854720e+01 -6.68825935e+00 | -5.62826629e+01 -9.23854720e+01 -6.68825935e+00 45 6.01023479e+01 7.63774137e+01 2.22341977e+01 | 6.01023479e+01 7.63774137e+01 2.22341977e+01 46 7.16243162e+03 -6.58386826e+03 5.35227095e+03 | 7.16243162e+03 -6.58386826e+03 5.35227095e+03 47 -6.27651045e+01 -3.83024756e+01 3.79054200e+02 | -6.27651045e+01 -3.83024756e+01 3.79054200e+02 48 -7.78915785e+02 -1.74734313e+02 2.71597304e+02 | -7.78915785e+02 -1.74734313e+02 2.71597304e+02 49 -1.53351423e+06 -8.46139324e+05 1.67391031e+06 | -1.53351423e+06 -8.46139324e+05 1.67391031e+06 50 1.53392355e+06 8.47722670e+05 -1.67400206e+06 | 1.53392355e+06 8.47722670e+05 -1.67400206e+06 51 -9.95120458e+05 7.33220708e+05 -6.00839341e+05 | -9.95120458e+05 7.33220708e+05 -6.00839341e+05 52 8.10170205e+02 -1.20841009e+03 -2.54711365e+03 | 8.10170205e+02 -1.20841009e+03 -2.54711365e+03 53 -2.39679814e+02 -7.15944986e+02 5.07766959e+02 | -2.39679814e+02 -7.15944986e+02 5.07766959e+02 54 -7.70563181e+02 1.87629409e+02 -9.12192730e+01 | -7.70563181e+02 1.87629409e+02 -9.12192730e+01 55 2.59603228e+02 7.37264140e+01 3.63408617e+02 | 2.59603228e+02 7.37264140e+01 3.63408617e+02 56 -7.51447095e+04 -9.22673184e+04 -1.24027375e+05 | -7.51447095e+04 -9.22673184e+04 -1.24027375e+05 57 6.74363023e+04 1.06780806e+05 1.25170218e+05 | 6.74363023e+04 1.06780806e+05 1.25170218e+05 58 -1.83678699e+04 1.82299931e+04 2.00033349e+04 | -1.83678699e+04 1.82299931e+04 2.00033349e+04 59 8.62631766e+02 2.19923910e+03 1.71382262e+03 | 8.62631766e+02 2.19923910e+03 1.71382262e+03 60 -1.31180459e+03 9.42341921e+02 1.31187792e+03 | -1.31180459e+03 9.42341921e+02 1.31187792e+03 61 3.17895991e+01 -2.46583876e+02 1.97958771e+02 | 3.17895991e+01 -2.46583876e+02 1.97958771e+02 62 9.94953094e+05 -7.32454308e+05 6.00111351e+05 | 9.94953094e+05 -7.32454308e+05 6.00111351e+05 63 3.10213382e+02 2.00808308e+02 3.60581047e+02 | 3.10213382e+02 2.00808308e+02 3.60581047e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [29, 31, 36, 8, 24, 27, 42, 48, 3, 54, 30, 32, 39, 25, 41, 63, 26, 21, 20, 58, 18, 17, 49, 59, 4, 13, 16, 5, 40, 0, 10, 1, 11, 45, 38, 46, 2, 43, 34, 12, 28, 14, 6, 37, 61, 33, 35, 53, 7, 22, 56, 57, 62, 47, 9, 60, 50, 51, 19, 23, 55, 44, 52, 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)) = 24184.2067692 V(r_1,...,r_N) = 24184.2067692 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.92844160e+01 -3.79842899e+01 -5.96285559e+01 | -2.92844160e+01 -3.79842899e+01 -5.96285559e+01 1 1.71488031e+04 -1.71587232e+04 -2.32187008e+04 | 1.71488031e+04 -1.71587232e+04 -2.32187008e+04 2 -3.39753749e+02 -1.21464870e+02 -3.90015547e+02 | -3.39753749e+02 -1.21464870e+02 -3.90015547e+02 3 9.27388786e+02 -1.50124885e+03 -6.76973424e+02 | 9.27388786e+02 -1.50124885e+03 -6.76973424e+02 4 -1.40314403e+02 -9.02595807e+01 -1.50135292e+02 | -1.40314403e+02 -9.02595807e+01 -1.50135292e+02 5 1.57634978e+02 6.02107662e+01 1.39004951e+02 | 1.57634978e+02 6.02107662e+01 1.39004951e+02 6 -1.71278559e+04 1.71826279e+04 2.32908731e+04 | -1.71278559e+04 1.71826279e+04 2.32908731e+04 7 9.45118776e+02 -3.92440501e+02 -8.91237060e+02 | 9.45118776e+02 -3.92440501e+02 -8.91237060e+02 8 -2.31358977e+02 -7.02576872e+02 -9.94936662e+02 | -2.31358977e+02 -7.02576872e+02 -9.94936662e+02 9 1.50611465e+03 -2.16632412e+03 -1.35684478e+03 | 1.50611465e+03 -2.16632412e+03 -1.35684478e+03 10 -1.11886054e+03 -5.47442004e+02 -6.49936738e+00 | -1.11886054e+03 -5.47442004e+02 -6.49936738e+00 11 1.12135227e+03 5.23330291e+02 -1.80995266e+01 | 1.12135227e+03 5.23330291e+02 -1.80995266e+01 12 -1.06506947e+03 -2.98736626e+02 -2.46038983e+02 | -1.06506947e+03 -2.98736626e+02 -2.46038983e+02 13 1.20542388e+03 3.07170796e+00 2.85512249e+01 | 1.20542388e+03 3.07170796e+00 2.85512249e+01 14 -1.23902159e+03 2.84119034e+03 2.37492619e+03 | -1.23902159e+03 2.84119034e+03 2.37492619e+03 15 -1.00835923e+04 -7.59839339e+03 1.71468685e+04 | -1.00835923e+04 -7.59839339e+03 1.71468685e+04 16 3.32461596e+00 -4.72283847e+00 -3.96203675e+00 | 3.32461596e+00 -4.72283847e+00 -3.96203675e+00 17 4.37191598e+01 -2.54735263e+01 -1.39734125e+01 | 4.37191598e+01 -2.54735263e+01 -1.39734125e+01 18 5.57041037e-01 -8.77903541e-01 3.64598244e+00 | 5.57041037e-01 -8.77903541e-01 3.64598244e+00 19 -6.44323901e+01 3.57347814e+01 -2.66474073e+01 | -6.44323901e+01 3.57347814e+01 -2.66474073e+01 20 -5.63235321e+02 1.64138402e+03 1.06578750e+03 | -5.63235321e+02 1.64138402e+03 1.06578750e+03 21 2.93569636e+01 -3.83841024e+01 -6.36188122e+00 | 2.93569636e+01 -3.83841024e+01 -6.36188122e+00 22 -8.06151991e+01 5.49359392e+01 2.11956174e+00 | -8.06151991e+01 5.49359392e+01 2.11956174e+00 23 -8.41576544e+01 1.33121565e+02 -8.39851685e+01 | -8.41576544e+01 1.33121565e+02 -8.39851685e+01 24 1.42748481e+00 4.06903327e-01 6.74321081e+00 | 1.42748481e+00 4.06903327e-01 6.74321081e+00 25 -3.49670866e+02 6.22759918e+02 -6.58573005e+01 | -3.49670866e+02 6.22759918e+02 -6.58573005e+01 26 1.21265067e+01 5.21691401e+01 -7.43709505e+01 | 1.21265067e+01 5.21691401e+01 -7.43709505e+01 27 -2.52620147e+00 -2.41699322e+00 1.69181490e+00 | -2.52620147e+00 -2.41699322e+00 1.69181490e+00 28 1.04537890e+04 6.90385337e+03 -1.70291155e+04 | 1.04537890e+04 6.90385337e+03 -1.70291155e+04 29 -3.54593210e+00 -1.89724631e-02 -4.58334294e-01 | -3.54593210e+00 -1.89724631e-02 -4.58334294e-01 30 -4.27929551e+02 -2.54373475e+02 -6.07378207e+02 | -4.27929551e+02 -2.54373475e+02 -6.07378207e+02 31 -3.89653059e+02 1.51093925e+03 -1.35564560e+03 | -3.89653059e+02 1.51093925e+03 -1.35564560e+03 32 -8.82556597e+02 -1.58069179e+03 -1.70691561e+03 | -8.82556597e+02 -1.58069179e+03 -1.70691561e+03 33 8.79228841e+02 1.56324668e+03 1.67266918e+03 | 8.79228841e+02 1.56324668e+03 1.67266918e+03 34 4.35129120e-01 8.91365537e+00 2.33735197e+01 | 4.35129120e-01 8.91365537e+00 2.33735197e+01 35 -5.30134939e+01 6.12325132e+01 -1.26683650e+01 | -5.30134939e+01 6.12325132e+01 -1.26683650e+01 36 1.86490295e+01 -9.92940934e+00 9.34239241e+00 | 1.86490295e+01 -9.92940934e+00 9.34239241e+00 37 -2.79848915e+03 -1.01803708e+03 2.72195378e+03 | -2.79848915e+03 -1.01803708e+03 2.72195378e+03 38 -1.60599685e+01 2.40766880e+01 3.52663523e+00 | -1.60599685e+01 2.40766880e+01 3.52663523e+00 39 -3.33305378e+01 -5.65560353e+01 4.19213187e+01 | -3.33305378e+01 -5.65560353e+01 4.19213187e+01 40 -2.14270505e+00 4.60298267e+00 2.02480644e+00 | -2.14270505e+00 4.60298267e+00 2.02480644e+00 41 8.57671882e+04 -5.26829955e+04 -7.36496843e+04 | 8.57671882e+04 -5.26829955e+04 -7.36496843e+04 42 -1.48049709e+02 3.01906447e+02 2.16309658e+02 | -1.48049709e+02 3.01906447e+02 2.16309658e+02 43 3.04072352e+01 -4.37316923e+01 -2.85521316e+01 | 3.04072352e+01 -4.37316923e+01 -2.85521316e+01 44 -9.72118326e-01 4.27808679e+00 -9.36474380e-01 | -9.72118326e-01 4.27808679e+00 -9.36474380e-01 45 -2.98630905e+00 9.43092262e-01 -3.14498210e+00 | -2.98630905e+00 9.43092262e-01 -3.14498210e+00 46 -8.31900442e+04 5.32085386e+04 7.06341354e+04 | -8.31900442e+04 5.32085386e+04 7.06341354e+04 47 2.82961656e+02 4.34529207e+02 3.11189520e+02 | 2.82961656e+02 4.34529207e+02 3.11189520e+02 48 -9.68590493e+02 4.14890419e+02 8.68218952e+02 | -9.68590493e+02 4.14890419e+02 8.68218952e+02 49 -1.46387008e+03 3.36924797e+02 -7.19201625e+02 | -1.46387008e+03 3.36924797e+02 -7.19201625e+02 50 3.16430634e+01 -1.14923795e+02 1.21940136e+02 | 3.16430634e+01 -1.14923795e+02 1.21940136e+02 51 -4.72902301e+02 5.47468487e+02 -8.68222769e+02 | -4.72902301e+02 5.47468487e+02 -8.68222769e+02 52 -2.08092735e+04 -1.61109496e+04 -1.50155378e+04 | -2.08092735e+04 -1.61109496e+04 -1.50155378e+04 53 2.23224639e+04 1.58411319e+04 1.56956334e+04 | 2.23224639e+04 1.58411319e+04 1.56956334e+04 54 -1.96139670e+01 -1.01787978e+01 -1.57204458e+01 | -1.96139670e+01 -1.01787978e+01 -1.57204458e+01 55 2.18353314e+01 7.83407009e+00 1.35979575e+01 | 2.18353314e+01 7.83407009e+00 1.35979575e+01 56 -5.30026040e+01 2.93037722e+01 3.96970521e+01 | -5.30026040e+01 2.93037722e+01 3.96970521e+01 57 -7.68382055e+02 -8.14724250e+02 8.73129456e+02 | -7.68382055e+02 -8.14724250e+02 8.73129456e+02 58 1.67788030e+03 -4.54343128e+02 1.10241935e+03 | 1.67788030e+03 -4.54343128e+02 1.10241935e+03 59 -2.63807725e+00 -1.53942206e+00 -5.42995322e-01 | -2.63807725e+00 -1.53942206e+00 -5.42995322e-01 60 -4.56625917e+01 1.47446484e+01 2.15310056e+01 | -4.56625917e+01 1.47446484e+01 2.15310056e+01 61 8.71699160e+00 2.69119076e+01 4.16111504e+00 | 8.71699160e+00 2.69119076e+01 4.16111504e+00 62 3.95776181e+02 -5.88862605e+02 8.17039533e+02 | 3.95776181e+02 -5.88862605e+02 8.17039533e+02 63 7.91349403e+01 3.21112901e+01 4.39671569e+01 | 7.91349403e+01 3.21112901e+01 4.39671569e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [29, 22, 37, 21, 33, 53, 41, 16, 52, 11, 54, 9, 25, 42, 62, 30, 7, 23, 26, 38, 24, 3, 1, 17, 20, 12, 18, 36, 47, 0, 15, 58, 45, 4, 49, 60, 27, 2, 19, 63, 56, 6, 13, 59, 57, 32, 51, 28, 55, 34, 61, 46, 8, 5, 10, 48, 40, 44, 31, 43, 35, 50, 14, 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)) = 1254.09060698 V(r_1,...,r_N) = 1254.09060698 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.26136689e-01 3.90760207e-01 6.56700926e-01 | 7.26136689e-01 3.90760207e-01 6.56700926e-01 1 -6.62690535e-01 9.08195361e+00 -5.81224166e+00 | -6.62690535e-01 9.08195361e+00 -5.81224166e+00 2 2.12449655e-02 1.13778006e+00 6.72451319e+00 | 2.12449655e-02 1.13778006e+00 6.72451319e+00 3 -1.29229428e+00 -2.47907893e+00 -2.11959449e+00 | -1.29229428e+00 -2.47907893e+00 -2.11959449e+00 4 5.56579412e+00 -1.55450279e+00 8.08430046e+00 | 5.56579412e+00 -1.55450279e+00 8.08430046e+00 5 -9.42816397e+00 -3.65404529e+00 -2.17634178e-01 | -9.42816397e+00 -3.65404529e+00 -2.17634178e-01 6 7.68663900e+00 -6.38594723e-01 7.26100189e+00 | 7.68663900e+00 -6.38594723e-01 7.26100189e+00 7 -3.63647823e+00 -2.30313474e+00 -7.24099177e+00 | -3.63647823e+00 -2.30313474e+00 -7.24099177e+00 8 -8.25847375e-02 8.48068643e-01 4.97299651e-01 | -8.25847375e-02 8.48068643e-01 4.97299651e-01 9 4.32643047e+00 2.76593798e+00 2.21350091e+00 | 4.32643047e+00 2.76593798e+00 2.21350091e+00 10 -2.55379472e+00 3.56469114e+00 8.33337130e+00 | -2.55379472e+00 3.56469114e+00 8.33337130e+00 11 9.61815744e+01 -2.31296660e+02 -2.01024105e+02 | 9.61815744e+01 -2.31296660e+02 -2.01024105e+02 12 7.26725460e+00 5.50745379e+00 6.43172901e+00 | 7.26725460e+00 5.50745379e+00 6.43172901e+00 13 -8.37020829e+00 -3.80851566e+00 -6.15901986e+00 | -8.37020829e+00 -3.80851566e+00 -6.15901986e+00 14 5.02851424e+00 4.13664515e+00 -2.21173871e-01 | 5.02851424e+00 4.13664515e+00 -2.21173871e-01 15 -8.73975666e+01 -9.80525580e+00 -2.36323186e+01 | -8.73975666e+01 -9.80525580e+00 -2.36323186e+01 16 4.57173102e+00 5.14812168e+00 4.63245770e+00 | 4.57173102e+00 5.14812168e+00 4.63245770e+00 17 -1.28618206e+03 -6.40209714e+01 1.47699305e+02 | -1.28618206e+03 -6.40209714e+01 1.47699305e+02 18 1.32539760e+03 -4.62535565e+00 -2.08162565e+02 | 1.32539760e+03 -4.62535565e+00 -2.08162565e+02 19 3.60503888e+00 -5.82977391e+00 5.34873730e+00 | 3.60503888e+00 -5.82977391e+00 5.34873730e+00 20 1.61759400e+00 6.36181948e+00 -7.79655127e+00 | 1.61759400e+00 6.36181948e+00 -7.79655127e+00 21 6.04134457e+00 4.31784183e+00 -3.39649061e+00 | 6.04134457e+00 4.31784183e+00 -3.39649061e+00 22 -3.61371791e+01 5.78869471e+01 7.00021741e+01 | -3.61371791e+01 5.78869471e+01 7.00021741e+01 23 6.61010548e-01 -8.86985199e-01 -4.03785961e-02 | 6.61010548e-01 -8.86985199e-01 -4.03785961e-02 24 6.07623723e-01 1.63535933e+00 3.07031048e+00 | 6.07623723e-01 1.63535933e+00 3.07031048e+00 25 -8.95902506e-01 -1.07818643e+00 5.68392568e-02 | -8.95902506e-01 -1.07818643e+00 5.68392568e-02 26 2.62293470e+00 1.97922653e-01 1.01091315e+01 | 2.62293470e+00 1.97922653e-01 1.01091315e+01 27 -4.95635791e+00 -5.13095410e+00 -6.57071724e+00 | -4.95635791e+00 -5.13095410e+00 -6.57071724e+00 28 -9.92173524e+01 2.31698423e+02 1.98885560e+02 | -9.92173524e+01 2.31698423e+02 1.98885560e+02 29 -4.14791046e+00 -6.68650336e+00 -1.85134529e+00 | -4.14791046e+00 -6.68650336e+00 -1.85134529e+00 30 -5.24561509e+00 -4.02195801e+00 5.75742527e+00 | -5.24561509e+00 -4.02195801e+00 5.75742527e+00 31 -3.43308391e+00 -7.67815641e+00 -4.85858173e+00 | -3.43308391e+00 -7.67815641e+00 -4.85858173e+00 32 1.99758536e+00 2.18665331e+00 6.91888657e-01 | 1.99758536e+00 2.18665331e+00 6.91888657e-01 33 -1.11270921e+04 1.25048376e+03 4.74346515e+03 | -1.11270921e+04 1.25048376e+03 4.74346515e+03 34 1.11269565e+04 -1.25025456e+03 -4.74666492e+03 | 1.11269565e+04 -1.25025456e+03 -4.74666492e+03 35 2.37233362e-01 -2.36320150e+00 1.19427122e+00 | 2.37233362e-01 -2.36320150e+00 1.19427122e+00 36 7.81408517e-02 2.17603764e+00 -3.61558811e-01 | 7.81408517e-02 2.17603764e+00 -3.61558811e-01 37 1.02924865e+00 5.42997375e-02 -3.10027809e+00 | 1.02924865e+00 5.42997375e-02 -3.10027809e+00 38 2.06859234e+00 -5.64598839e-01 -1.05161879e+00 | 2.06859234e+00 -5.64598839e-01 -1.05161879e+00 39 1.43083634e+00 1.99215656e+00 -4.42221934e+00 | 1.43083634e+00 1.99215656e+00 -4.42221934e+00 40 1.32221018e+00 2.84775967e+00 -1.13849050e-01 | 1.32221018e+00 2.84775967e+00 -1.13849050e-01 41 -1.10396328e+00 4.38310282e+00 -3.20135428e+00 | -1.10396328e+00 4.38310282e+00 -3.20135428e+00 42 7.65075041e+01 -2.84216819e+01 -5.87537939e+00 | 7.65075041e+01 -2.84216819e+01 -5.87537939e+00 43 7.06301428e+00 3.72928417e+01 2.56722861e+01 | 7.06301428e+00 3.72928417e+01 2.56722861e+01 44 1.72698626e+00 1.92293075e+00 4.82982328e-01 | 1.72698626e+00 1.92293075e+00 4.82982328e-01 45 -2.21809707e+00 -1.38297654e+00 -9.15424807e-01 | -2.21809707e+00 -1.38297654e+00 -9.15424807e-01 46 -1.79577148e+00 1.46616696e+00 -8.39369495e-01 | -1.79577148e+00 1.46616696e+00 -8.39369495e-01 47 -8.78279915e+01 -1.29725966e+02 7.84058966e+01 | -8.78279915e+01 -1.29725966e+02 7.84058966e+01 48 1.00032146e+00 -2.16790187e-01 8.56815009e-02 | 1.00032146e+00 -2.16790187e-01 8.56815009e-02 49 9.60132416e+00 -4.50219160e+00 3.14059735e-01 | 9.60132416e+00 -4.50219160e+00 3.14059735e-01 50 2.07948324e+00 4.91579381e+00 1.11187404e+01 | 2.07948324e+00 4.91579381e+00 1.11187404e+01 51 -1.44661441e+00 -1.26643032e+01 5.30625375e+00 | -1.44661441e+00 -1.26643032e+01 5.30625375e+00 52 -2.29185766e+00 8.32932064e+00 8.35460122e-02 | -2.29185766e+00 8.32932064e+00 8.35460122e-02 53 -7.04572798e+01 -3.01425510e+01 2.77094330e+01 | -7.04572798e+01 -3.01425510e+01 2.77094330e+01 54 -3.06871622e+02 -3.99850562e+01 -1.84796191e+02 | -3.06871622e+02 -3.99850562e+01 -1.84796191e+02 55 3.10608184e+02 3.60357024e+01 1.80650504e+02 | 3.10608184e+02 3.60357024e+01 1.80650504e+02 56 -4.50470857e+00 6.36277314e+00 -2.50298235e+00 | -4.50470857e+00 6.36277314e+00 -2.50298235e+00 57 -2.52837862e+03 -2.54664348e+03 3.28012970e+03 | -2.52837862e+03 -2.54664348e+03 3.28012970e+03 58 2.52478239e+03 2.54722473e+03 -3.28184967e+03 | 2.52478239e+03 2.54722473e+03 -3.28184967e+03 59 -3.86969740e+00 -2.27551005e+00 6.43222539e-01 | -3.86969740e+00 -2.27551005e+00 6.43222539e-01 60 9.30638918e+01 1.37486850e+02 -7.58670462e+01 | 9.30638918e+01 1.37486850e+02 -7.58670462e+01 61 -6.67982781e+00 -8.42019977e+00 -5.27538995e+00 | -6.67982781e+00 -8.42019977e+00 -5.27538995e+00 62 6.81046986e+01 3.75431479e+01 -4.17063209e+01 | 6.81046986e+01 3.75431479e+01 -4.17063209e+01 63 -3.40925693e+00 -4.32206214e+00 -4.07069957e+00 | -3.40925693e+00 -4.32206214e+00 -4.07069957e+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 = [19, 22, 27, 47, 63, 58, 14, 48, 25, 32, 62, 40, 52, 21, 6, 54, 39, 24, 23, 0, 56, 13, 1, 18, 17, 8, 44, 2, 34, 55, 61, 33, 9, 31, 28, 36, 35, 42, 50, 16, 11, 46, 37, 51, 26, 60, 41, 3, 7, 53, 38, 43, 12, 49, 15, 29, 20, 59, 5, 57, 45, 30, 10, 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)) = 96187.0814903 V(r_1,...,r_N) = 96187.0814903 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.91465726e+02 -7.50104412e+02 -1.40683818e+03 | -9.91465726e+02 -7.50104412e+02 -1.40683818e+03 1 5.27862144e+03 -7.40004521e+03 -6.83654376e+03 | 5.27862144e+03 -7.40004521e+03 -6.83654376e+03 2 -1.44492763e+01 4.58653856e+00 -4.56483327e+01 | -1.44492763e+01 4.58653856e+00 -4.56483327e+01 3 -3.66519313e+01 3.28203713e+02 -1.75267692e+02 | -3.66519313e+01 3.28203713e+02 -1.75267692e+02 4 -5.91900189e+01 -1.45403457e+02 -2.54849072e+01 | -5.91900189e+01 -1.45403457e+02 -2.54849072e+01 5 -1.81065270e+03 -7.57605906e+02 4.27639724e+02 | -1.81065270e+03 -7.57605906e+02 4.27639724e+02 6 -4.38301157e+03 8.16073048e+03 8.17787630e+03 | -4.38301157e+03 8.16073048e+03 8.17787630e+03 7 8.49522474e+04 -2.95124262e+05 6.32975542e+04 | 8.49522474e+04 -2.95124262e+05 6.32975542e+04 8 -1.59218068e+01 -5.87944197e+00 -1.14724296e+01 | -1.59218068e+01 -5.87944197e+00 -1.14724296e+01 9 -7.98836758e+02 5.25638209e+02 -1.38039355e+03 | -7.98836758e+02 5.25638209e+02 -1.38039355e+03 10 -4.45360250e+01 -4.04651121e+02 -3.32021084e+02 | -4.45360250e+01 -4.04651121e+02 -3.32021084e+02 11 1.26801933e+04 -2.79040779e+04 -1.16405092e+04 | 1.26801933e+04 -2.79040779e+04 -1.16405092e+04 12 -3.31399936e+04 -1.92588380e+04 -4.17384904e+04 | -3.31399936e+04 -1.92588380e+04 -4.17384904e+04 13 3.42463742e+04 1.79418632e+04 4.25958623e+04 | 3.42463742e+04 1.79418632e+04 4.25958623e+04 14 1.40303429e+03 7.13643025e+02 -6.94015882e+02 | 1.40303429e+03 7.13643025e+02 -6.94015882e+02 15 -4.39183305e+03 2.59219346e+03 -3.33580099e+03 | -4.39183305e+03 2.59219346e+03 -3.33580099e+03 16 -2.72299415e+02 -2.41805510e+02 -3.01056296e+02 | -2.72299415e+02 -2.41805510e+02 -3.01056296e+02 17 -1.38717117e+04 -2.32552959e+04 3.39447148e+04 | -1.38717117e+04 -2.32552959e+04 3.39447148e+04 18 1.51052524e+04 2.31804217e+04 -3.45320268e+04 | 1.51052524e+04 2.31804217e+04 -3.45320268e+04 19 -5.46323359e+01 8.89196702e+01 -4.59937083e+01 | -5.46323359e+01 8.89196702e+01 -4.59937083e+01 20 -8.63040440e+04 3.01908561e+05 -6.96608232e+04 | -8.63040440e+04 3.01908561e+05 -6.96608232e+04 21 -2.57542892e+03 -3.67917213e+03 2.38756656e+03 | -2.57542892e+03 -3.67917213e+03 2.38756656e+03 22 -1.01573346e+03 4.92986499e+02 6.78851034e+02 | -1.01573346e+03 4.92986499e+02 6.78851034e+02 23 -9.13137610e+04 9.88820106e+04 -1.20670078e+05 | -9.13137610e+04 9.88820106e+04 -1.20670078e+05 24 -2.25399060e+03 -7.55757389e+02 -6.93077951e+02 | -2.25399060e+03 -7.55757389e+02 -6.93077951e+02 25 1.95078205e+03 7.70236773e+02 3.48372912e+02 | 1.95078205e+03 7.70236773e+02 3.48372912e+02 26 1.89076745e+02 -7.08591687e+02 -1.76173473e+03 | 1.89076745e+02 -7.08591687e+02 -1.76173473e+03 27 -1.65997572e+02 7.53307398e+02 1.73892801e+03 | -1.65997572e+02 7.53307398e+02 1.73892801e+03 28 -1.23984956e+04 2.82867910e+04 1.12294150e+04 | -1.23984956e+04 2.82867910e+04 1.12294150e+04 29 4.89416846e+02 -6.24478939e+02 7.33107521e+02 | 4.89416846e+02 -6.24478939e+02 7.33107521e+02 30 2.59942634e+03 3.56400973e+03 -2.38052049e+03 | 2.59942634e+03 3.56400973e+03 -2.38052049e+03 31 -4.64137469e+01 1.51396911e+02 -3.65155269e+01 | -4.64137469e+01 1.51396911e+02 -3.65155269e+01 32 -2.82073516e+01 -4.05256594e+01 -4.76130186e+01 | -2.82073516e+01 -4.05256594e+01 -4.76130186e+01 33 3.43052910e+02 -1.80550205e+03 -2.21361360e+03 | 3.43052910e+02 -1.80550205e+03 -2.21361360e+03 34 1.14245392e+03 -6.84701164e+03 6.67222492e+03 | 1.14245392e+03 -6.84701164e+03 6.67222492e+03 35 4.76058709e+04 -7.97514936e+04 -2.54674382e+04 | 4.76058709e+04 -7.97514936e+04 -2.54674382e+04 36 1.78521780e+02 -2.67090027e+02 3.43621091e+02 | 1.78521780e+02 -2.67090027e+02 3.43621091e+02 37 -3.85951272e+03 -6.47171430e+02 4.79503108e+03 | -3.85951272e+03 -6.47171430e+02 4.79503108e+03 38 -8.79059366e+02 1.42626229e+03 1.37854841e+03 | -8.79059366e+02 1.42626229e+03 1.37854841e+03 39 2.07152159e+02 5.89640927e+02 7.01959923e+02 | 2.07152159e+02 5.89640927e+02 7.01959923e+02 40 6.40435812e+02 -3.54084040e+02 3.59235812e+02 | 6.40435812e+02 -3.54084040e+02 3.59235812e+02 41 -6.99304707e+03 2.23924639e+03 -6.27803091e+03 | -6.99304707e+03 2.23924639e+03 -6.27803091e+03 42 3.49049807e+03 -2.84531617e+03 2.77220323e+03 | 3.49049807e+03 -2.84531617e+03 2.77220323e+03 43 7.18445362e+02 8.28239872e+02 9.21650804e+02 | 7.18445362e+02 8.28239872e+02 9.21650804e+02 44 7.20692816e+03 -2.87498067e+03 5.99859185e+03 | 7.20692816e+03 -2.87498067e+03 5.99859185e+03 45 1.50936789e+02 2.50310201e+02 2.15242767e+02 | 1.50936789e+02 2.50310201e+02 2.15242767e+02 46 3.80913720e+03 7.31374218e+02 -4.49375723e+03 | 3.80913720e+03 7.31374218e+02 -4.49375723e+03 47 -2.20093657e+02 -1.26882744e+02 8.29195758e+01 | -2.20093657e+02 -1.26882744e+02 8.29195758e+01 48 -2.13146365e+01 -1.63973072e+00 1.45554760e+01 | -2.13146365e+01 -1.63973072e+00 1.45554760e+01 49 9.99494989e+02 -1.02773660e+03 -1.01486772e+03 | 9.99494989e+02 -1.02773660e+03 -1.01486772e+03 50 9.11222490e+04 -9.91407699e+04 1.20195727e+05 | 9.11222490e+04 -9.91407699e+04 1.20195727e+05 51 2.62257730e+02 4.05635204e+02 3.37125395e+02 | 2.62257730e+02 4.05635204e+02 3.37125395e+02 52 -5.37971303e+04 6.56922517e+04 7.83440197e+03 | -5.37971303e+04 6.56922517e+04 7.83440197e+03 53 6.21600589e+03 1.36142817e+04 1.75529632e+04 | 6.21600589e+03 1.36142817e+04 1.75529632e+04 54 -2.14583279e+03 8.54634713e+01 4.23533352e+02 | -2.14583279e+03 8.54634713e+01 4.23533352e+02 55 7.40747619e+02 1.28319419e+03 5.59565987e+02 | 7.40747619e+02 1.28319419e+03 5.59565987e+02 56 -6.87333459e+02 -1.10833736e+03 -6.24521929e+02 | -6.87333459e+02 -1.10833736e+03 -6.24521929e+02 57 -2.37936422e+02 3.14431136e+02 2.16486806e+03 | -2.37936422e+02 3.14431136e+02 2.16486806e+03 58 4.90177372e+02 1.28147964e+03 -1.31336261e+03 | 4.90177372e+02 1.28147964e+03 -1.31336261e+03 59 1.65737734e+02 1.01511997e+02 1.52268223e+02 | 1.65737734e+02 1.01511997e+02 1.52268223e+02 60 4.32540733e+02 -3.77713775e+03 -1.35190363e+03 | 4.32540733e+02 -3.77713775e+03 -1.35190363e+03 61 -2.24768179e+02 4.07059472e+03 1.46319151e+03 | -2.24768179e+02 4.07059472e+03 1.46319151e+03 62 1.63692703e+02 2.79363324e+02 -2.13423793e+01 | 1.63692703e+02 2.79363324e+02 -2.13423793e+01 63 7.25248766e+01 9.28675031e+01 3.14467360e+01 | 7.25248766e+01 9.28675031e+01 3.14467360e+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 = [12, 21, 20, 33, 47, 53, 31, 48, 55, 22, 18, 58, 0, 46, 16, 57, 14, 25, 10, 59, 2, 1, 9, 38, 37, 17, 42, 49, 39, 54, 61, 6, 62, 3, 60, 63, 50, 24, 23, 28, 44, 51, 26, 45, 40, 43, 13, 4, 7, 27, 36, 41, 56, 5, 29, 8, 52, 15, 11, 19, 34, 30, 32, 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)) = 3595.23673638 V(r_1,...,r_N) = 3595.23673638 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.37041226e+01 -4.52092767e+01 -1.46868459e+01 | -3.37041226e+01 -4.52092767e+01 -1.46868459e+01 1 2.74094176e+01 3.86161727e+01 1.45832290e+01 | 2.74094176e+01 3.86161727e+01 1.45832290e+01 2 9.13003687e+00 8.11164953e+00 -1.61622429e+01 | 9.13003687e+00 8.11164953e+00 -1.61622429e+01 3 -1.25216522e+02 1.25647592e+02 -8.28397707e+01 | -1.25216522e+02 1.25647592e+02 -8.28397707e+01 4 5.20056881e+00 -1.27307303e+01 9.81031940e+00 | 5.20056881e+00 -1.27307303e+01 9.81031940e+00 5 -1.16774949e+01 1.59938116e+01 -1.21566079e+01 | -1.16774949e+01 1.59938116e+01 -1.21566079e+01 6 -9.31616205e+00 9.63352462e+00 6.03025450e+00 | -9.31616205e+00 9.63352462e+00 6.03025450e+00 7 -4.49019056e+00 6.50272144e+00 -6.41482038e+00 | -4.49019056e+00 6.50272144e+00 -6.41482038e+00 8 -1.53434305e+00 -1.00198201e+00 -1.72119358e+00 | -1.53434305e+00 -1.00198201e+00 -1.72119358e+00 9 -6.87620263e+03 4.10757942e+03 -2.89016672e+03 | -6.87620263e+03 4.10757942e+03 -2.89016672e+03 10 -1.44933684e+00 -1.73934946e+00 -2.16863514e+00 | -1.44933684e+00 -1.73934946e+00 -2.16863514e+00 11 6.34613964e+01 -8.59946406e+01 -1.51504041e+01 | 6.34613964e+01 -8.59946406e+01 -1.51504041e+01 12 6.86487106e+03 -4.11335629e+03 2.87956779e+03 | 6.86487106e+03 -4.11335629e+03 2.87956779e+03 13 1.29481429e+01 6.77754798e+00 1.20643161e+01 | 1.29481429e+01 6.77754798e+00 1.20643161e+01 14 1.25539780e+02 -1.26025102e+02 8.22982672e+01 | 1.25539780e+02 -1.26025102e+02 8.22982672e+01 15 -1.72045676e-01 -1.40824797e-01 1.46459148e-01 | -1.72045676e-01 -1.40824797e-01 1.46459148e-01 16 -1.11929956e-01 -5.90065519e-01 -1.42160256e+00 | -1.11929956e-01 -5.90065519e-01 -1.42160256e+00 17 2.35456383e+03 -2.80944782e+03 -1.14417126e+03 | 2.35456383e+03 -2.80944782e+03 -1.14417126e+03 18 1.19835781e+02 1.18238999e+02 -1.24666904e+02 | 1.19835781e+02 1.18238999e+02 -1.24666904e+02 19 3.75047194e+01 2.44570953e+01 -2.64488608e+01 | 3.75047194e+01 2.44570953e+01 -2.64488608e+01 20 1.37365985e-01 -1.78659645e+01 -1.20928328e+00 | 1.37365985e-01 -1.78659645e+01 -1.20928328e+00 21 -3.34283938e+00 1.29280203e+02 -1.17335766e+02 | -3.34283938e+00 1.29280203e+02 -1.17335766e+02 22 -2.51517099e+03 2.68473178e+03 1.23990658e+03 | -2.51517099e+03 2.68473178e+03 1.23990658e+03 23 -1.65610035e+01 -7.75591480e+00 4.06352861e+01 | -1.65610035e+01 -7.75591480e+00 4.06352861e+01 24 -1.81591988e+01 -8.67052127e+00 -3.06774347e+01 | -1.81591988e+01 -8.67052127e+00 -3.06774347e+01 25 2.21023861e+02 -1.07440508e+03 -6.46342388e+02 | 2.21023861e+02 -1.07440508e+03 -6.46342388e+02 26 4.60436043e+01 4.66676033e+01 -4.96379789e+01 | 4.60436043e+01 4.66676033e+01 -4.96379789e+01 27 9.25765514e-01 9.36640301e-01 2.45290324e-01 | 9.25765514e-01 9.36640301e-01 2.45290324e-01 28 -6.43973375e+01 8.35392109e+01 1.22736266e+01 | -6.43973375e+01 8.35392109e+01 1.22736266e+01 29 1.61160390e+02 -9.10455109e+01 -1.01454851e+02 | 1.61160390e+02 -9.10455109e+01 -1.01454851e+02 30 -2.53933841e+02 1.02600166e+03 7.16502586e+02 | -2.53933841e+02 1.02600166e+03 7.16502586e+02 31 2.16966543e+00 1.00130544e+01 9.24621194e+00 | 2.16966543e+00 1.00130544e+01 9.24621194e+00 32 -4.41334924e+00 -3.28191442e+00 -2.80937649e+00 | -4.41334924e+00 -3.28191442e+00 -2.80937649e+00 33 -2.42818109e+03 -4.61064095e+03 4.48823743e+03 | -2.42818109e+03 -4.61064095e+03 4.48823743e+03 34 2.40244886e+03 4.69301438e+03 -4.51844817e+03 | 2.40244886e+03 4.69301438e+03 -4.51844817e+03 35 1.06134876e+02 -2.56753362e+02 -2.56758819e+01 | 1.06134876e+02 -2.56753362e+02 -2.56758819e+01 36 3.06038481e+01 -9.47906334e+01 3.60783493e+01 | 3.06038481e+01 -9.47906334e+01 3.60783493e+01 37 6.35559531e-03 6.69861298e-02 -1.23876735e-01 | 6.35559531e-03 6.69861298e-02 -1.23876735e-01 38 -4.57153135e+00 -1.78769440e+00 -6.92673087e+00 | -4.57153135e+00 -1.78769440e+00 -6.92673087e+00 39 2.79195615e+00 3.83990040e+00 8.00543896e+00 | 2.79195615e+00 3.83990040e+00 8.00543896e+00 40 1.37967977e+01 -1.56395978e+01 1.20592948e+01 | 1.37967977e+01 -1.56395978e+01 1.20592948e+01 41 -6.51010454e+01 -5.14796164e+01 3.01495236e+01 | -6.51010454e+01 -5.14796164e+01 3.01495236e+01 42 8.18632401e+01 3.32665021e+01 -4.05630463e+01 | 8.18632401e+01 3.32665021e+01 -4.05630463e+01 43 1.99200390e+00 1.98307810e+00 2.03394765e-01 | 1.99200390e+00 1.98307810e+00 2.03394765e-01 44 -3.25004255e+00 -4.97991932e+00 -4.97303320e+00 | -3.25004255e+00 -4.97991932e+00 -4.97303320e+00 45 3.38577491e+00 4.79784102e+00 5.07060449e+00 | 3.38577491e+00 4.79784102e+00 5.07060449e+00 46 -1.81168957e+01 1.39165117e+01 6.66419440e+00 | -1.81168957e+01 1.39165117e+01 6.66419440e+00 47 1.33214415e+00 -4.67791211e-01 4.47111747e+00 | 1.33214415e+00 -4.67791211e-01 4.47111747e+00 48 -2.39504273e+03 -6.74488977e+01 -1.86825075e+02 | -2.39504273e+03 -6.74488977e+01 -1.86825075e+02 49 2.37771215e+03 7.61780684e+01 1.68677789e+02 | 2.37771215e+03 7.61780684e+01 1.68677789e+02 50 -1.40326536e+02 -1.47883176e+02 -1.97577292e+02 | -1.40326536e+02 -1.47883176e+02 -1.97577292e+02 51 8.18338373e+01 1.96054537e+02 1.49241865e+02 | 8.18338373e+01 1.96054537e+02 1.49241865e+02 52 -8.81311543e+01 2.52904882e+02 4.85445786e+01 | -8.81311543e+01 2.52904882e+02 4.85445786e+01 53 -4.92190393e-02 -5.75040400e-01 5.14048538e-01 | -4.92190393e-02 -5.75040400e-01 5.14048538e-01 54 -9.26380033e-02 5.63697435e-01 1.24052410e+00 | -9.26380033e-02 5.63697435e-01 1.24052410e+00 55 -1.07719468e-01 1.64698618e-01 -1.08845671e-01 | -1.07719468e-01 1.64698618e-01 -1.08845671e-01 56 2.65452819e+01 -1.20588567e+02 1.26970335e+02 | 2.65452819e+01 -1.20588567e+02 1.26970335e+02 57 6.62500469e+03 -3.97310468e+03 -2.16490271e+03 | 6.62500469e+03 -3.97310468e+03 -2.16490271e+03 58 -1.57111560e+02 9.45519001e+01 1.07369045e+02 | -1.57111560e+02 9.45519001e+01 1.07369045e+02 59 1.03108433e-01 8.40665425e+00 -7.71321167e+00 | 1.03108433e-01 8.40665425e+00 -7.71321167e+00 60 4.36931466e-01 -1.70712921e-01 -2.10756845e-01 | 4.36931466e-01 -1.70712921e-01 -2.10756845e-01 61 2.37173876e+00 -8.74091807e+00 5.82717736e+00 | 2.37173876e+00 -8.74091807e+00 5.82717736e+00 62 -6.56858822e+03 3.93088839e+03 2.21606315e+03 | -6.56858822e+03 3.93088839e+03 2.21606315e+03 63 -1.76525405e+00 9.85830395e-01 2.99350515e+00 | -1.76525405e+00 9.85830395e-01 2.99350515e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [48, 63, 31, 56, 49, 29, 25, 50, 52, 44, 58, 46, 26, 40, 57, 17, 30, 15, 38, 43, 34, 61, 60, 37, 62, 6, 12, 55, 51, 5, 16, 2, 59, 42, 20, 47, 53, 23, 18, 54, 13, 45, 33, 19, 9, 41, 11, 35, 0, 4, 7, 28, 8, 36, 39, 27, 3, 14, 10, 32, 22, 21, 24, 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)) = 4253083.9826 V(r_1,...,r_N) = 4253083.9826 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.35707178e+06 -5.58553568e+06 -2.80834904e+06 | -2.35707178e+06 -5.58553568e+06 -2.80834904e+06 1 1.80188796e+06 5.80855764e+06 2.62597425e+06 | 1.80188796e+06 5.80855764e+06 2.62597425e+06 2 7.19690856e+04 1.13040283e+05 -1.64037949e+05 | 7.19690856e+04 1.13040283e+05 -1.64037949e+05 3 -5.72980283e+04 -2.13779520e+04 1.54502039e+04 | -5.72980283e+04 -2.13779520e+04 1.54502039e+04 4 5.28784494e+05 -4.39715223e+05 2.67004483e+05 | 5.28784494e+05 -4.39715223e+05 2.67004483e+05 5 -6.91308871e+05 7.70297439e+05 -9.72147705e+05 | -6.91308871e+05 7.70297439e+05 -9.72147705e+05 6 -6.79259381e+04 8.24493678e+04 6.39192464e+04 | -6.79259381e+04 8.24493678e+04 6.39192464e+04 7 -7.56826765e+05 -2.54635451e+05 3.36621276e+05 | -7.56826765e+05 -2.54635451e+05 3.36621276e+05 8 -5.87606924e+05 -5.72790574e+05 -3.89815890e+05 | -5.87606924e+05 -5.72790574e+05 -3.89815890e+05 9 -1.09944787e+05 -2.29435531e+05 6.86476240e+05 | -1.09944787e+05 -2.29435531e+05 6.86476240e+05 10 5.77019849e+05 5.33629006e+05 -4.90132844e+05 | 5.77019849e+05 5.33629006e+05 -4.90132844e+05 11 1.68185858e+05 1.25459388e+05 8.24723086e+04 | 1.68185858e+05 1.25459388e+05 8.24723086e+04 12 -8.17544271e+01 -3.79210364e+03 -8.90714065e+02 | -8.17544271e+01 -3.79210364e+03 -8.90714065e+02 13 2.63698181e+05 -1.48968069e+05 -1.16361950e+05 | 2.63698181e+05 -1.48968069e+05 -1.16361950e+05 14 -9.31871757e+03 1.21619944e+05 1.14673806e+05 | -9.31871757e+03 1.21619944e+05 1.14673806e+05 15 -3.26224709e+05 2.47148883e+05 -1.68120885e+05 | -3.26224709e+05 2.47148883e+05 -1.68120885e+05 16 -4.33333977e+03 -7.05268564e+03 -1.03855857e+03 | -4.33333977e+03 -7.05268564e+03 -1.03855857e+03 17 3.63284641e+04 -3.55900485e+04 -5.14607995e+04 | 3.63284641e+04 -3.55900485e+04 -5.14607995e+04 18 -2.02213106e+06 -3.55644502e+06 -1.67271236e+06 | -2.02213106e+06 -3.55644502e+06 -1.67271236e+06 19 2.04482008e+06 3.57234443e+06 1.67096672e+06 | 2.04482008e+06 3.57234443e+06 1.67096672e+06 20 8.11557241e+05 2.20673852e+05 -4.13334852e+05 | 8.11557241e+05 2.20673852e+05 -4.13334852e+05 21 4.38473614e+04 -8.40641799e+04 -9.19993762e+04 | 4.38473614e+04 -8.40641799e+04 -9.19993762e+04 22 -5.54045677e+04 2.65271167e+04 5.29614041e+04 | -5.54045677e+04 2.65271167e+04 5.29614041e+04 23 -2.76224131e+04 4.03320468e+03 -1.15485701e+04 | -2.76224131e+04 4.03320468e+03 -1.15485701e+04 24 2.68957583e+04 4.82715208e+04 -3.51012771e+04 | 2.68957583e+04 4.82715208e+04 -3.51012771e+04 25 1.39077664e+05 -5.21947370e+05 -5.14638045e+05 | 1.39077664e+05 -5.21947370e+05 -5.14638045e+05 26 3.02303482e+04 1.09052688e+05 -1.27115077e+05 | 3.02303482e+04 1.09052688e+05 -1.27115077e+05 27 8.06858459e+02 4.57026492e+02 -3.17180528e+01 | 8.06858459e+02 4.57026492e+02 -3.17180528e+01 28 7.93713540e+04 -3.04144716e+04 6.07682872e+04 | 7.93713540e+04 -3.04144716e+04 6.07682872e+04 29 1.02089874e+04 2.23490678e+03 1.20682157e+04 | 1.02089874e+04 2.23490678e+03 1.20682157e+04 30 -2.51887864e+05 4.40150961e+05 5.65365310e+05 | -2.51887864e+05 4.40150961e+05 5.65365310e+05 31 -1.06796871e+06 2.40951183e+06 -2.26551458e+06 | -1.06796871e+06 2.40951183e+06 -2.26551458e+06 32 -8.61448682e+03 -2.10528270e+04 -7.66416413e+03 | -8.61448682e+03 -2.10528270e+04 -7.66416413e+03 33 1.61646014e+05 -1.65087008e+05 -2.15916206e+05 | 1.61646014e+05 -1.65087008e+05 -2.15916206e+05 34 -7.15008977e+04 2.58969490e+04 2.26888103e+04 | -7.15008977e+04 2.58969490e+04 2.26888103e+04 35 -7.96087158e+05 -6.52087057e+05 5.80347375e+05 | -7.96087158e+05 -6.52087057e+05 5.80347375e+05 36 -2.58103994e+05 -2.93465478e+05 -2.21989688e+05 | -2.58103994e+05 -2.93465478e+05 -2.21989688e+05 37 2.52048701e+05 2.87500555e+05 2.27790654e+05 | 2.52048701e+05 2.87500555e+05 2.27790654e+05 38 -1.68686955e+05 1.77798556e+05 2.21612880e+05 | -1.68686955e+05 1.77798556e+05 2.21612880e+05 39 -6.32817492e+05 -2.26725028e+06 5.09690749e+05 | -6.32817492e+05 -2.26725028e+06 5.09690749e+05 40 7.48415215e+05 -8.30757029e+05 9.22700504e+05 | 7.48415215e+05 -8.30757029e+05 9.22700504e+05 41 -1.99446270e+04 -6.20555109e+03 5.58529461e+04 | -1.99446270e+04 -6.20555109e+03 5.58529461e+04 42 1.27027315e+05 -6.72902158e+04 2.07405062e+05 | 1.27027315e+05 -6.72902158e+04 2.07405062e+05 43 2.38660966e+04 -1.41918573e+04 -1.25806600e+04 | 2.38660966e+04 -1.41918573e+04 -1.25806600e+04 44 7.67026562e+03 -2.70539900e+04 1.58580854e+04 | 7.67026562e+03 -2.70539900e+04 1.58580854e+04 45 9.38033719e+02 7.82157093e+02 1.05860300e+03 | 9.38033719e+02 7.82157093e+02 1.05860300e+03 46 -5.81520633e+04 -1.72837430e+04 -8.34051714e+03 | -5.81520633e+04 -1.72837430e+04 -8.34051714e+03 47 1.97572994e+04 2.35857549e+04 4.54166576e+04 | 1.97572994e+04 2.35857549e+04 4.54166576e+04 48 -8.25702809e+04 7.12043825e+03 6.45036800e+04 | -8.25702809e+04 7.12043825e+03 6.45036800e+04 49 2.61508227e+04 2.77750396e+04 1.59539047e+04 | 2.61508227e+04 2.77750396e+04 1.59539047e+04 50 -7.16762800e+04 4.76242639e+04 3.20911311e+04 | -7.16762800e+04 4.76242639e+04 3.20911311e+04 51 5.26120985e+04 4.58151691e+04 6.71358771e+04 | 5.26120985e+04 4.58151691e+04 6.71358771e+04 52 6.26123743e+05 2.26610557e+06 -5.04634919e+05 | 6.26123743e+05 2.26610557e+06 -5.04634919e+05 53 -1.11393298e+06 -1.52755274e+06 1.46346362e+06 | -1.11393298e+06 -1.52755274e+06 1.46346362e+06 54 -1.40297555e+04 -1.24726791e+04 -2.82299587e+04 | -1.40297555e+04 -1.24726791e+04 -2.82299587e+04 55 1.18784797e+04 1.49088288e+04 3.04268510e+04 | 1.18784797e+04 1.49088288e+04 3.04268510e+04 56 7.94667718e+05 6.70421423e+05 -5.82577099e+05 | 7.94667718e+05 6.70421423e+05 -5.82577099e+05 57 -8.66699821e+05 4.50955596e+05 -5.09132093e+05 | -8.66699821e+05 4.50955596e+05 -5.09132093e+05 58 1.06450146e+06 -2.40584055e+06 2.26337368e+06 | 1.06450146e+06 -2.40584055e+06 2.26337368e+06 59 4.36254768e+03 1.19371588e+03 5.91527353e+03 | 4.36254768e+03 1.19371588e+03 5.91527353e+03 60 1.16148813e+06 -8.26267158e+05 2.66730116e+05 | 1.16148813e+06 -8.26267158e+05 2.66730116e+05 61 3.28403167e+03 1.55558296e+03 3.03452396e+03 | 3.28403167e+03 1.55558296e+03 3.03452396e+03 62 8.29724449e+05 1.92966490e+06 -1.19758193e+06 | 8.29724449e+05 1.92966490e+06 -1.19758193e+06 63 4.92106810e+03 1.14585444e+04 5.22669299e+03 | 4.92106810e+03 1.14585444e+04 5.22669299e+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 = [36, 14, 24, 43, 58, 52, 19, 18, 45, 13, 59, 32, 38, 9, 1, 61, 57, 48, 7, 6, 47, 41, 34, 31, 2, 30, 28, 44, 26, 53, 25, 23, 11, 46, 22, 40, 0, 62, 12, 63, 35, 21, 50, 3, 27, 8, 33, 20, 17, 54, 42, 55, 5, 29, 49, 51, 60, 16, 4, 10, 56, 15, 37, 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)) = 679536.233958 V(r_1,...,r_N) = 679536.233958 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.77136282e+03 -2.50525552e+03 -5.67874762e+03 | -2.77136282e+03 -2.50525552e+03 -5.67874762e+03 1 -3.44008986e+03 4.81599605e+03 2.69378311e+03 | -3.44008986e+03 4.81599605e+03 2.69378311e+03 2 2.77739943e+00 4.67073822e+00 -2.73454678e+00 | 2.77739943e+00 4.67073822e+00 -2.73454678e+00 3 -3.94884235e+05 -3.50829019e+05 3.82951390e+05 | -3.94884235e+05 -3.50829019e+05 3.82951390e+05 4 6.38557882e+03 -2.74364620e+03 2.29231520e+03 | 6.38557882e+03 -2.74364620e+03 2.29231520e+03 5 -1.51783971e+02 1.00803862e+02 -1.88928773e+02 | -1.51783971e+02 1.00803862e+02 -1.88928773e+02 6 -3.70924862e+02 5.07174309e+02 1.54842930e+02 | -3.70924862e+02 5.07174309e+02 1.54842930e+02 7 -3.86036585e+02 -1.55817547e+02 -5.75225302e+02 | -3.86036585e+02 -1.55817547e+02 -5.75225302e+02 8 -1.03290492e+01 -5.45369607e+02 -6.23423054e+02 | -1.03290492e+01 -5.45369607e+02 -6.23423054e+02 9 2.29180884e+02 -8.92116124e-02 1.49714857e+02 | 2.29180884e+02 -8.92116124e-02 1.49714857e+02 10 2.17341465e+00 -4.66630263e+01 -8.47353871e+01 | 2.17341465e+00 -4.66630263e+01 -8.47353871e+01 11 3.51853730e+03 -3.45013964e+03 7.48538533e+02 | 3.51853730e+03 -3.45013964e+03 7.48538533e+02 12 -2.08595274e+03 -1.77397359e+03 -2.63580444e+03 | -2.08595274e+03 -1.77397359e+03 -2.63580444e+03 13 3.03837345e+06 -2.22687226e+06 -1.50150910e+06 | 3.03837345e+06 -2.22687226e+06 -1.50150910e+06 14 -1.36779297e+03 -1.25755033e+03 5.53844629e+02 | -1.36779297e+03 -1.25755033e+03 5.53844629e+02 15 1.08527611e+03 4.40490319e+02 1.17734012e+03 | 1.08527611e+03 4.40490319e+02 1.17734012e+03 16 -3.04769410e+04 -1.86075734e+04 -3.68185747e+04 | -3.04769410e+04 -1.86075734e+04 -3.68185747e+04 17 3.04357423e+04 1.84552050e+04 3.66401943e+04 | 3.04357423e+04 1.84552050e+04 3.66401943e+04 18 -4.78335583e+00 -1.62859973e+02 -2.22339083e+02 | -4.78335583e+00 -1.62859973e+02 -2.22339083e+02 19 -1.18201711e+02 2.46576219e+02 1.57971130e+02 | -1.18201711e+02 2.46576219e+02 1.57971130e+02 20 -2.39757788e+03 -1.38746280e+03 -2.17118479e+03 | -2.39757788e+03 -1.38746280e+03 -2.17118479e+03 21 -2.56005963e+03 1.56002084e+03 -2.36919483e+03 | -2.56005963e+03 1.56002084e+03 -2.36919483e+03 22 -4.08431357e+02 -5.91991101e+01 -3.55886506e+02 | -4.08431357e+02 -5.91991101e+01 -3.55886506e+02 23 -8.91095017e+02 4.73380485e+02 -7.21344871e+02 | -8.91095017e+02 4.73380485e+02 -7.21344871e+02 24 3.94701040e+05 3.52024289e+05 -3.85271774e+05 | 3.94701040e+05 3.52024289e+05 -3.85271774e+05 25 -2.39985868e+05 6.20777907e+05 -8.55724088e+04 | -2.39985868e+05 6.20777907e+05 -8.55724088e+04 26 5.11870931e+02 9.15317228e+02 -1.94881661e+03 | 5.11870931e+02 9.15317228e+02 -1.94881661e+03 27 1.23101657e+02 1.52671310e+02 1.31615314e+02 | 1.23101657e+02 1.52671310e+02 1.31615314e+02 28 2.38341637e+05 -6.19317985e+05 8.57943662e+04 | 2.38341637e+05 -6.19317985e+05 8.57943662e+04 29 1.59376215e+04 -2.01477614e+04 -1.31580058e+04 | 1.59376215e+04 -2.01477614e+04 -1.31580058e+04 30 -1.73476657e+03 1.45503798e+03 1.00839975e+03 | -1.73476657e+03 1.45503798e+03 1.00839975e+03 31 -2.45545128e+04 2.76513765e+04 -1.40288790e+04 | -2.45545128e+04 2.76513765e+04 -1.40288790e+04 32 -2.82698210e+02 -3.95728358e+02 1.03306894e+02 | -2.82698210e+02 -3.95728358e+02 1.03306894e+02 33 6.34141204e+03 2.29249981e+05 -1.76903947e+05 | 6.34141204e+03 2.29249981e+05 -1.76903947e+05 34 1.07018048e+03 2.61217733e+02 -6.52701830e+02 | 1.07018048e+03 2.61217733e+02 -6.52701830e+02 35 -8.34553191e+04 1.68474785e+05 -5.76290040e+04 | -8.34553191e+04 1.68474785e+05 -5.76290040e+04 36 -6.41722368e+03 -2.30061679e+05 1.78094587e+05 | -6.41722368e+03 -2.30061679e+05 1.78094587e+05 37 -2.15407819e+01 -3.29954225e+01 1.10430225e+02 | -2.15407819e+01 -3.29954225e+01 1.10430225e+02 38 -8.76577972e+02 -7.23381581e+02 -6.62748924e+02 | -8.76577972e+02 -7.23381581e+02 -6.62748924e+02 39 -6.95471440e+03 -1.59811312e+04 8.97614568e+03 | -6.95471440e+03 -1.59811312e+04 8.97614568e+03 40 -9.44941648e+01 -5.43619461e+02 4.15391570e+02 | -9.44941648e+01 -5.43619461e+02 4.15391570e+02 41 -9.98466302e+02 5.03592849e+02 -5.77362484e+02 | -9.98466302e+02 5.03592849e+02 -5.77362484e+02 42 -3.03969070e+06 2.22201010e+06 1.49831090e+06 | -3.03969070e+06 2.22201010e+06 1.49831090e+06 43 4.41382570e+03 6.76980416e+03 5.57987123e+03 | 4.41382570e+03 6.76980416e+03 5.57987123e+03 44 -8.77106579e+01 -7.07771554e+02 6.42520971e+02 | -8.77106579e+01 -7.07771554e+02 6.42520971e+02 45 6.56733130e+02 1.71336181e+02 3.85609459e+02 | 6.56733130e+02 1.71336181e+02 3.85609459e+02 46 8.28792507e+04 -1.68534704e+05 5.71802974e+04 | 8.28792507e+04 -1.68534704e+05 5.71802974e+04 47 6.07429224e+02 1.21939347e+02 4.21545921e+02 | 6.07429224e+02 1.21939347e+02 4.21545921e+02 48 -6.28573132e+03 -2.33926508e+03 -7.91823371e+03 | -6.28573132e+03 -2.33926508e+03 -7.91823371e+03 49 6.30682666e+03 2.69288198e+03 6.81614004e+03 | 6.30682666e+03 2.69288198e+03 6.81614004e+03 50 -1.16916357e+05 -4.29169959e+05 -4.72797101e+05 | -1.16916357e+05 -4.29169959e+05 -4.72797101e+05 51 1.18196786e+05 4.28967456e+05 4.73997172e+05 | 1.18196786e+05 4.28967456e+05 4.73997172e+05 52 7.96543903e+03 1.63677154e+04 -7.66489125e+03 | 7.96543903e+03 1.63677154e+04 -7.66489125e+03 53 -2.51988808e+04 -1.22432524e+04 1.59147085e+04 | -2.51988808e+04 -1.22432524e+04 1.59147085e+04 54 -1.07599316e+04 -5.99514869e+03 -1.18103533e+04 | -1.07599316e+04 -5.99514869e+03 -1.18103533e+04 55 1.01283768e+04 6.86887255e+03 1.26069195e+04 | 1.01283768e+04 6.86887255e+03 1.26069195e+04 56 4.29303147e+03 -3.95438067e+02 5.02446606e+03 | 4.29303147e+03 -3.95438067e+02 5.02446606e+03 57 -4.10706847e+03 7.07948313e+03 -7.08074949e+03 | -4.10706847e+03 7.07948313e+03 -7.08074949e+03 58 9.22600002e+03 -7.16953224e+03 2.63692100e+04 | 9.22600002e+03 -7.16953224e+03 2.63692100e+04 59 2.99225132e+01 4.01295150e+01 -4.42724530e+01 | 2.99225132e+01 4.01295150e+01 -4.42724530e+01 60 6.17459651e+03 -9.09526079e+03 4.89277133e+03 | 6.17459651e+03 -9.09526079e+03 4.89277133e+03 61 6.52091478e+02 6.16764247e+02 7.21726255e+02 | 6.52091478e+02 6.16764247e+02 7.21726255e+02 62 2.21004447e+04 1.33624016e+04 -1.34311678e+04 | 2.21004447e+04 1.33624016e+04 -1.34311678e+04 63 5.78262792e+01 1.12113727e+02 9.16038728e+01 | 5.78262792e+01 1.12113727e+02 9.16038728e+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 = [1, 0, 38, 33, 61, 22, 24, 35, 14, 62, 47, 13, 40, 11, 8, 41, 31, 59, 44, 46, 25, 23, 5, 21, 6, 20, 32, 42, 34, 49, 52, 16, 26, 3, 28, 7, 58, 55, 2, 53, 12, 15, 27, 57, 18, 48, 19, 10, 45, 29, 56, 63, 30, 39, 60, 37, 50, 43, 36, 17, 54, 4, 9, 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)) = 5814.05138526 V(r_1,...,r_N) = 5814.05138526 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.73197006e+00 1.19150831e+00 -7.18501559e+00 | -9.73197006e+00 1.19150831e+00 -7.18501559e+00 1 -1.45718621e+03 1.24514606e+03 -1.66500372e+03 | -1.45718621e+03 1.24514606e+03 -1.66500372e+03 2 -1.19885796e+00 -4.73870824e+00 8.25305118e+00 | -1.19885796e+00 -4.73870824e+00 8.25305118e+00 3 -3.97300063e+02 5.06030415e+02 5.25371867e+01 | -3.97300063e+02 5.06030415e+02 5.25371867e+01 4 1.46934010e+03 -1.23192023e+03 1.67702477e+03 | 1.46934010e+03 -1.23192023e+03 1.67702477e+03 5 -8.54572576e+00 4.55741491e+00 -1.20695160e+00 | -8.54572576e+00 4.55741491e+00 -1.20695160e+00 6 8.89652052e+00 -6.67535834e-01 1.21195413e+00 | 8.89652052e+00 -6.67535834e-01 1.21195413e+00 7 -1.17181146e+02 6.58021298e+01 -2.79907029e+02 | -1.17181146e+02 6.58021298e+01 -2.79907029e+02 8 4.92486661e+00 6.31301542e+00 6.43198673e+00 | 4.92486661e+00 6.31301542e+00 6.43198673e+00 9 -1.83067685e+02 4.01528802e+02 -3.04174571e+02 | -1.83067685e+02 4.01528802e+02 -3.04174571e+02 10 2.30768147e+00 3.29801406e+00 -8.60902841e-01 | 2.30768147e+00 3.29801406e+00 -8.60902841e-01 11 2.92944548e+03 -4.78853470e+03 -2.08092219e+03 | 2.92944548e+03 -4.78853470e+03 -2.08092219e+03 12 1.73425880e+02 -3.98962083e+02 3.11326564e+02 | 1.73425880e+02 -3.98962083e+02 3.11326564e+02 13 -2.52243393e+00 -7.04387297e+00 -1.28102814e+01 | -2.52243393e+00 -7.04387297e+00 -1.28102814e+01 14 4.03932124e+02 -5.06610338e+02 -4.97698521e+01 | 4.03932124e+02 -5.06610338e+02 -4.97698521e+01 15 -2.46537008e+00 -2.07967754e+00 -7.09424992e+00 | -2.46537008e+00 -2.07967754e+00 -7.09424992e+00 16 -1.84033306e+01 -2.82080451e+01 -3.49500775e+01 | -1.84033306e+01 -2.82080451e+01 -3.49500775e+01 17 2.07256372e+01 3.50081298e+01 3.81327966e+01 | 2.07256372e+01 3.50081298e+01 3.81327966e+01 18 3.95566026e+00 -3.10407003e+00 6.70718336e+00 | 3.95566026e+00 -3.10407003e+00 6.70718336e+00 19 -1.19467977e+02 9.46068396e+01 -7.43781586e+01 | -1.19467977e+02 9.46068396e+01 -7.43781586e+01 20 -1.66914024e+02 -9.57804020e+01 -4.29688741e+01 | -1.66914024e+02 -9.57804020e+01 -4.29688741e+01 21 1.67439271e+02 9.62542488e+01 4.59718884e+01 | 1.67439271e+02 9.62542488e+01 4.59718884e+01 22 6.63621874e+00 -3.54167843e+00 1.49857429e+00 | 6.63621874e+00 -3.54167843e+00 1.49857429e+00 23 -1.44404725e-01 -6.07702022e+00 -2.87572297e+00 | -1.44404725e-01 -6.07702022e+00 -2.87572297e+00 24 -6.03019475e-02 -9.72635945e-01 6.18461760e+00 | -6.03019475e-02 -9.72635945e-01 6.18461760e+00 25 -1.87699564e+04 -1.18693051e+04 1.00855436e+04 | -1.87699564e+04 -1.18693051e+04 1.00855436e+04 26 1.87846731e+04 1.18458952e+04 -1.00888474e+04 | 1.87846731e+04 1.18458952e+04 -1.00888474e+04 27 3.57605756e+00 3.09057583e+00 1.90579310e+00 | 3.57605756e+00 3.09057583e+00 1.90579310e+00 28 -2.93889820e+03 4.79343753e+03 2.08070891e+03 | -2.93889820e+03 4.79343753e+03 2.08070891e+03 29 1.85022026e+03 -7.86160545e+02 -7.75371893e+02 | 1.85022026e+03 -7.86160545e+02 -7.75371893e+02 30 9.69636124e+01 -8.78235021e+01 8.83665630e+01 | 9.69636124e+01 -8.78235021e+01 8.83665630e+01 31 6.26668054e-01 -8.53070152e+00 4.83203771e-01 | 6.26668054e-01 -8.53070152e+00 4.83203771e-01 32 -2.04736505e+02 -2.66030283e+02 -2.35958190e+02 | -2.04736505e+02 -2.66030283e+02 -2.35958190e+02 33 2.12694148e+02 2.77466948e+02 2.33623363e+02 | 2.12694148e+02 2.77466948e+02 2.33623363e+02 34 6.82860866e+01 -1.87108261e+02 1.83475534e+02 | 6.82860866e+01 -1.87108261e+02 1.83475534e+02 35 9.84092059e+01 3.25373058e+01 4.18029624e+01 | 9.84092059e+01 3.25373058e+01 4.18029624e+01 36 -7.88141865e+00 -3.71067844e+00 -1.69851825e+01 | -7.88141865e+00 -3.71067844e+00 -1.69851825e+01 37 1.21263579e+00 4.45502036e+00 1.56008515e+01 | 1.21263579e+00 4.45502036e+00 1.56008515e+01 38 -7.03134551e+03 -1.58638997e+04 -4.28437543e+03 | -7.03134551e+03 -1.58638997e+04 -4.28437543e+03 39 7.03939843e+03 1.58679903e+04 4.27651473e+03 | 7.03939843e+03 1.58679903e+04 4.27651473e+03 40 -2.39303509e+02 -4.29553737e+02 -5.46145947e+02 | -2.39303509e+02 -4.29553737e+02 -5.46145947e+02 41 2.41988531e+02 4.30734003e+02 5.53930367e+02 | 2.41988531e+02 4.30734003e+02 5.53930367e+02 42 -5.33288030e+00 1.01696173e+01 9.84887063e+00 | -5.33288030e+00 1.01696173e+01 9.84887063e+00 43 -3.77525485e+00 -2.03845875e+00 -1.38525872e+00 | -3.77525485e+00 -2.03845875e+00 -1.38525872e+00 44 -6.47976128e+00 7.16449941e+00 -1.84926180e+00 | -6.47976128e+00 7.16449941e+00 -1.84926180e+00 45 -5.25208704e+00 2.58960164e+00 -1.96770029e+00 | -5.25208704e+00 2.58960164e+00 -1.96770029e+00 46 1.13776271e+01 2.79025598e+00 -1.03037762e+01 | 1.13776271e+01 2.79025598e+00 -1.03037762e+01 47 -3.32269612e-02 -2.68723448e+00 -6.42961379e+00 | -3.32269612e-02 -2.68723448e+00 -6.42961379e+00 48 -1.65982656e+01 2.66295711e+01 2.03766685e+01 | -1.65982656e+01 2.66295711e+01 2.03766685e+01 49 2.62522922e+03 -2.01389604e+03 -5.61635895e+03 | 2.62522922e+03 -2.01389604e+03 -5.61635895e+03 50 -7.72769158e-01 -3.84325961e+00 -1.54043880e+00 | -7.72769158e-01 -3.84325961e+00 -1.54043880e+00 51 1.71722797e+00 -7.40805277e+00 2.80002044e+00 | 1.71722797e+00 -7.40805277e+00 2.80002044e+00 52 -7.45695868e+01 2.61694002e+01 -2.93696056e+00 | -7.45695868e+01 2.61694002e+01 -2.93696056e+00 53 3.64198497e+01 2.94760789e+01 3.14707058e+01 | 3.64198497e+01 2.94760789e+01 3.14707058e+01 54 -2.61209520e+03 2.00613719e+03 5.61614523e+03 | -2.61209520e+03 2.00613719e+03 5.61614523e+03 55 -2.08087981e-01 -3.22342021e+00 -2.68235262e+00 | -2.08087981e-01 -3.22342021e+00 -2.68235262e+00 56 -1.16611380e+01 -9.94317157e+00 -3.07226466e+00 | -1.16611380e+01 -9.94317157e+00 -3.07226466e+00 57 1.79521162e+01 2.29560952e+01 -2.30913736e+00 | 1.79521162e+01 2.29560952e+01 -2.30913736e+00 58 -1.85851370e+03 7.85327301e+02 7.74382481e+02 | -1.85851370e+03 7.85327301e+02 7.74382481e+02 59 -2.61556352e+00 -2.91322877e+00 -1.35180705e+00 | -2.61556352e+00 -2.91322877e+00 -1.35180705e+00 60 -1.11860375e+00 -3.20265515e-01 5.43434056e+00 | -1.11860375e+00 -3.20265515e-01 5.43434056e+00 61 -3.45036272e+00 -1.57565918e+00 -2.40616661e+00 | -3.45036272e+00 -1.57565918e+00 -2.40616661e+00 62 -3.61902411e+00 -1.22379612e+01 -8.00744251e+00 | -3.61902411e+00 -1.22379612e+01 -8.00744251e+00 63 6.32347949e-01 5.69706666e+00 -3.30201040e+00 | 6.32347949e-01 5.69706666e+00 -3.30201040e+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 = [16, 12, 63, 28, 53, 29, 34, 58, 36, 45, 35, 46, 1, 20, 49, 51, 0, 54, 55, 24, 13, 42, 59, 56, 19, 37, 52, 43, 3, 5, 38, 44, 50, 47, 6, 10, 8, 25, 30, 62, 41, 40, 21, 27, 31, 9, 11, 33, 60, 14, 32, 15, 26, 4, 17, 18, 23, 61, 7, 22, 48, 57, 39, 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)) = 432308.321454 V(r_1,...,r_N) = 432308.321454 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.44316124e+03 -5.27459228e+03 -2.98970666e+03 | -1.44316124e+03 -5.27459228e+03 -2.98970666e+03 1 -2.80453258e+03 4.36156041e+03 3.32582029e+03 | -2.80453258e+03 4.36156041e+03 3.32582029e+03 2 -9.10900420e+01 -1.28762580e+04 -1.21837274e+04 | -9.10900420e+01 -1.28762580e+04 -1.21837274e+04 3 2.27517656e+03 1.36059838e+04 8.65981897e+03 | 2.27517656e+03 1.36059838e+04 8.65981897e+03 4 -1.30814400e+03 -5.03641590e+03 -3.05005566e+03 | -1.30814400e+03 -5.03641590e+03 -3.05005566e+03 5 1.12164817e+03 3.26098577e+03 3.70863095e+03 | 1.12164817e+03 3.26098577e+03 3.70863095e+03 6 -1.61300163e+03 -1.43079368e+02 8.90524169e+02 | -1.61300163e+03 -1.43079368e+02 8.90524169e+02 7 4.47976025e+03 -8.58025046e+03 -8.67588379e+03 | 4.47976025e+03 -8.58025046e+03 -8.67588379e+03 8 -1.24481036e+02 -1.26657714e+02 -1.53520885e+02 | -1.24481036e+02 -1.26657714e+02 -1.53520885e+02 9 -3.42111514e+04 8.85482284e+04 -3.73607925e+04 | -3.42111514e+04 8.85482284e+04 -3.73607925e+04 10 -1.94558954e+04 -2.85694820e+04 -3.15282174e+04 | -1.94558954e+04 -2.85694820e+04 -3.15282174e+04 11 2.11293687e+04 2.65409895e+04 2.86794732e+04 | 2.11293687e+04 2.65409895e+04 2.86794732e+04 12 3.60772972e+04 -9.11564226e+04 3.65735489e+04 | 3.60772972e+04 -9.11564226e+04 3.65735489e+04 13 1.91535182e+04 -1.40017960e+04 -1.86598023e+04 | 1.91535182e+04 -1.40017960e+04 -1.86598023e+04 14 -2.83299416e+03 1.97461974e+03 3.86880638e+02 | -2.83299416e+03 1.97461974e+03 3.86880638e+02 15 -2.19203876e+03 -2.32743886e+03 2.16971320e+03 | -2.19203876e+03 -2.32743886e+03 2.16971320e+03 16 -1.83176834e+01 5.64966279e+01 -5.43846097e+01 | -1.83176834e+01 5.64966279e+01 -5.43846097e+01 17 -3.57256516e+03 3.21979562e+03 -4.40399055e+03 | -3.57256516e+03 3.21979562e+03 -4.40399055e+03 18 -4.99316047e+04 -1.24445460e+05 -1.28284794e+05 | -4.99316047e+04 -1.24445460e+05 -1.28284794e+05 19 5.02302810e+04 1.25104620e+05 1.27558862e+05 | 5.02302810e+04 1.25104620e+05 1.27558862e+05 20 -4.30005118e+05 -1.36773081e+05 -2.10373949e+05 | -4.30005118e+05 -1.36773081e+05 -2.10373949e+05 21 4.28015667e+05 8.34846504e+04 2.42373730e+05 | 4.28015667e+05 8.34846504e+04 2.42373730e+05 22 -1.08261140e+02 -6.46980689e+01 -5.31263078e+01 | -1.08261140e+02 -6.46980689e+01 -5.31263078e+01 23 7.23378639e+01 7.98206624e+01 5.77636721e+01 | 7.23378639e+01 7.98206624e+01 5.77636721e+01 24 1.19308934e+03 5.82034693e+02 -3.78496724e+02 | 1.19308934e+03 5.82034693e+02 -3.78496724e+02 25 3.03347902e+02 -8.57959849e+02 2.83227845e+03 | 3.03347902e+02 -8.57959849e+02 2.83227845e+03 26 2.56107905e+02 8.47323454e+02 -3.90208980e+03 | 2.56107905e+02 8.47323454e+02 -3.90208980e+03 27 4.39045003e+02 3.04466589e+02 1.79550171e+02 | 4.39045003e+02 3.04466589e+02 1.79550171e+02 28 -4.14840948e+04 -5.17450893e+04 -7.75005457e+04 | -4.14840948e+04 -5.17450893e+04 -7.75005457e+04 29 4.54578520e+04 5.56754525e+04 7.75937495e+04 | 4.54578520e+04 5.56754525e+04 7.75937495e+04 30 3.45843252e+03 5.04168123e+04 -2.65155548e+04 | 3.45843252e+03 5.04168123e+04 -2.65155548e+04 31 -4.24969442e+04 5.77034089e+04 -1.24530441e+04 | -4.24969442e+04 5.77034089e+04 -1.24530441e+04 32 -2.57768145e+01 -1.11836242e+02 -9.76615253e+01 | -2.57768145e+01 -1.11836242e+02 -9.76615253e+01 33 1.02481814e+06 -2.06988030e+05 1.23061571e+04 | 1.02481814e+06 -2.06988030e+05 1.23061571e+04 34 6.51786892e+01 1.81967410e+02 -2.43177444e+02 | 6.51786892e+01 1.81967410e+02 -2.43177444e+02 35 -6.94606843e+03 3.79468417e+04 -2.21498853e+03 | -6.94606843e+03 3.79468417e+04 -2.21498853e+03 36 -7.94261931e+04 -1.21967759e+05 -3.07459076e+04 | -7.94261931e+04 -1.21967759e+05 -3.07459076e+04 37 9.74650153e+04 8.81933257e+04 4.67863764e+04 | 9.74650153e+04 8.81933257e+04 4.67863764e+04 38 -1.04474675e+06 2.39367079e+05 -2.67826797e+04 | -1.04474675e+06 2.39367079e+05 -2.67826797e+04 39 -1.14802420e+05 -3.20355584e+05 3.28083679e+05 | -1.14802420e+05 -3.20355584e+05 3.28083679e+05 40 1.45901342e+03 -7.50882102e+02 9.79545044e+02 | 1.45901342e+03 -7.50882102e+02 9.79545044e+02 41 3.02080859e+05 -8.08265477e+04 -1.24407231e+05 | 3.02080859e+05 -8.08265477e+04 -1.24407231e+05 42 -1.86753569e+04 1.40573464e+04 1.87558542e+04 | -1.86753569e+04 1.40573464e+04 1.87558542e+04 43 3.41295265e+03 -1.77520029e+03 -2.39708714e+03 | 3.41295265e+03 -1.77520029e+03 -2.39708714e+03 44 3.91227036e+02 -8.11908474e+02 1.80347329e+02 | 3.91227036e+02 -8.11908474e+02 1.80347329e+02 45 1.89528669e+01 2.32249373e+01 1.55885810e+01 | 1.89528669e+01 2.32249373e+01 1.55885810e+01 46 -2.94272296e+05 4.49467942e+04 1.25234604e+05 | -2.94272296e+05 4.49467942e+04 1.25234604e+05 47 -7.06536095e+03 -6.08047197e+03 7.91521620e+03 | -7.06536095e+03 -6.08047197e+03 7.91521620e+03 48 -5.79089853e+03 1.38217917e+03 -9.14116852e+03 | -5.79089853e+03 1.38217917e+03 -9.14116852e+03 49 2.99418497e+04 -5.81330824e+04 1.28972566e+04 | 2.99418497e+04 -5.81330824e+04 1.28972566e+04 50 -3.99162984e+02 -1.32918287e+03 -5.60127994e+02 | -3.99162984e+02 -1.32918287e+03 -5.60127994e+02 51 1.35251688e+02 1.63499903e+03 9.36290623e+02 | 1.35251688e+02 1.63499903e+03 9.36290623e+02 52 1.15370656e+05 3.19888083e+05 -3.27507372e+05 | 1.15370656e+05 3.19888083e+05 -3.27507372e+05 53 -9.50995755e+03 -7.42539842e+03 9.94571892e+03 | -9.50995755e+03 -7.42539842e+03 9.94571892e+03 54 -2.90004129e+04 6.63713024e+04 4.65224428e+03 | -2.90004129e+04 6.63713024e+04 4.65224428e+03 55 5.53800062e+01 3.36433379e+01 8.03132135e+01 | 5.53800062e+01 3.36433379e+01 8.03132135e+01 56 -3.13831217e+02 -1.39434657e+03 -4.20712281e+02 | -3.13831217e+02 -1.39434657e+03 -4.20712281e+02 57 8.64165655e+03 -4.51655028e+03 -8.68902302e+03 | 8.64165655e+03 -4.51655028e+03 -8.68902302e+03 58 4.19373133e+04 -5.61579011e+04 1.25167189e+04 | 4.19373133e+04 -5.61579011e+04 1.25167189e+04 59 2.64952494e+00 1.96032012e+00 5.78773546e+00 | 2.64952494e+00 1.96032012e+00 5.78773546e+00 60 -3.55023659e+04 -1.77926925e+04 -3.89182042e+04 | -3.55023659e+04 -1.77926925e+04 -3.89182042e+04 61 3.99508836e+04 2.53071566e+04 3.39920694e+04 | 3.99508836e+04 2.53071566e+04 3.39920694e+04 62 -5.04480414e+03 2.69056773e+03 -7.89462006e+03 | -5.04480414e+03 2.69056773e+03 -7.89462006e+03 63 5.80514016e+03 1.06023370e+04 8.26753158e+03 | 5.80514016e+03 1.06023370e+04 8.26753158e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cn (Configuration in file "config-Cn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [44, 7, 59, 24, 28, 15, 43, 1, 45, 52, 16, 56, 50, 61, 53, 5, 10, 58, 42, 34, 35, 33, 38, 31, 3, 47, 62, 57, 4, 63, 32, 23, 30, 21, 19, 20, 48, 55, 22, 41, 46, 39, 18, 6, 0, 8, 40, 25, 36, 51, 12, 49, 9, 14, 60, 37, 11, 27, 17, 2, 54, 13, 26, 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)) = 3388.11960714 V(r_1,...,r_N) = 3388.11960714 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.58528483e-02 4.70997299e-02 3.29929944e-02 | 5.58528483e-02 4.70997299e-02 3.29929944e-02 1 -3.52604660e+03 -4.33043987e+03 2.34990215e+03 | -3.52604660e+03 -4.33043987e+03 2.34990215e+03 2 3.44160971e+03 4.23759818e+03 -2.37687492e+03 | 3.44160971e+03 4.23759818e+03 -2.37687492e+03 3 8.44479742e+01 9.28895340e+01 2.71206214e+01 | 8.44479742e+01 9.28895340e+01 2.71206214e+01 4 9.20478157e-03 7.57002686e-02 -3.03445569e-03 | 9.20478157e-03 7.57002686e-02 -3.03445569e-03 5 -3.68431322e+00 6.70234985e+00 -2.99845667e+00 | -3.68431322e+00 6.70234985e+00 -2.99845667e+00 6 8.67737319e-02 1.68768926e-02 1.07343329e-02 | 8.67737319e-02 1.68768926e-02 1.07343329e-02 7 -1.48953418e+01 -1.58415641e+01 1.28025630e+01 | -1.48953418e+01 -1.58415641e+01 1.28025630e+01 8 -8.36104408e-03 5.45235041e-02 3.95084248e-02 | -8.36104408e-03 5.45235041e-02 3.95084248e-02 9 -2.33266434e+01 2.76482871e+00 -2.44997207e+01 | -2.33266434e+01 2.76482871e+00 -2.44997207e+01 10 -4.92098568e+01 -3.23289309e+01 4.32022914e+00 | -4.92098568e+01 -3.23289309e+01 4.32022914e+00 11 4.91797252e+01 3.25304535e+01 -4.33037366e+00 | 4.91797252e+01 3.25304535e+01 -4.33037366e+00 12 -5.31234896e+03 -6.33691769e+03 -7.79624783e+03 | -5.31234896e+03 -6.33691769e+03 -7.79624783e+03 13 5.33550766e+03 6.33411399e+03 7.82092893e+03 | 5.33550766e+03 6.33411399e+03 7.82092893e+03 14 -9.68849513e-01 -1.53462405e+00 -1.69082403e+00 | -9.68849513e-01 -1.53462405e+00 -1.69082403e+00 15 1.48025583e+00 1.58391273e+00 6.07414148e-01 | 1.48025583e+00 1.58391273e+00 6.07414148e-01 16 6.58002693e-02 -1.29697336e-02 5.92180559e-02 | 6.58002693e-02 -1.29697336e-02 5.92180559e-02 17 3.84964908e-01 -1.41293057e+00 -1.21395694e+00 | 3.84964908e-01 -1.41293057e+00 -1.21395694e+00 18 4.57085091e-02 -1.93498307e-02 6.77571078e-02 | 4.57085091e-02 -1.93498307e-02 6.77571078e-02 19 -3.21191272e+02 -2.68513451e+02 -6.38274856e+02 | -3.21191272e+02 -2.68513451e+02 -6.38274856e+02 20 1.80337750e+01 1.35430667e+01 -1.71903652e+01 | 1.80337750e+01 1.35430667e+01 -1.71903652e+01 21 6.61020617e-01 -7.05806139e-01 1.70971959e+00 | 6.61020617e-01 -7.05806139e-01 1.70971959e+00 22 -2.57687354e+03 -1.76344035e+03 -1.84924150e+03 | -2.57687354e+03 -1.76344035e+03 -1.84924150e+03 23 2.57665704e+03 1.76468729e+03 1.85053605e+03 | 2.57665704e+03 1.76468729e+03 1.85053605e+03 24 -1.93185275e-01 -5.37970952e+00 -3.74274970e+00 | -1.93185275e-01 -5.37970952e+00 -3.74274970e+00 25 -3.84594481e+00 -7.35652809e-01 2.80982570e+00 | -3.84594481e+00 -7.35652809e-01 2.80982570e+00 26 6.24897380e+00 1.43133733e+00 -1.28628099e+00 | 6.24897380e+00 1.43133733e+00 -1.28628099e+00 27 6.55656386e-01 4.64930777e-01 4.40618932e-01 | 6.55656386e-01 4.64930777e-01 4.40618932e-01 28 -1.73647455e+00 -1.10167796e+00 -5.96701248e+00 | -1.73647455e+00 -1.10167796e+00 -5.96701248e+00 29 1.56821544e+00 1.11595570e+00 5.96221684e+00 | 1.56821544e+00 1.11595570e+00 5.96221684e+00 30 2.66273605e+02 2.67723874e+02 5.83826907e+02 | 2.66273605e+02 2.67723874e+02 5.83826907e+02 31 2.39054735e+01 1.96522185e+01 3.20373227e+01 | 2.39054735e+01 1.96522185e+01 3.20373227e+01 32 5.02560678e-02 6.86635533e-02 2.76154840e-02 | 5.02560678e-02 6.86635533e-02 2.76154840e-02 33 1.30662131e+02 -1.12790533e+02 -2.07389664e+02 | 1.30662131e+02 -1.12790533e+02 -2.07389664e+02 34 -1.75270380e+00 -6.38592809e-01 -3.74982084e-01 | -1.75270380e+00 -6.38592809e-01 -3.74982084e-01 35 -1.83952570e+01 -2.23681835e+01 -3.29369914e-01 | -1.83952570e+01 -2.23681835e+01 -3.29369914e-01 36 3.48423739e-02 6.07058836e-02 5.14131054e-03 | 3.48423739e-02 6.07058836e-02 5.14131054e-03 37 -5.13833326e+03 -5.93174012e+03 1.25315614e+04 | -5.13833326e+03 -5.93174012e+03 1.25315614e+04 38 -1.30820779e+02 1.12619207e+02 2.06897372e+02 | -1.30820779e+02 1.12619207e+02 2.06897372e+02 39 3.08051567e-01 2.27681797e-01 3.21211483e-01 | 3.08051567e-01 2.27681797e-01 3.21211483e-01 40 4.34668141e+00 -7.75414916e+00 2.20150181e+00 | 4.34668141e+00 -7.75414916e+00 2.20150181e+00 41 2.06322447e-01 4.46730472e-01 7.24948312e-01 | 2.06322447e-01 4.46730472e-01 7.24948312e-01 42 -4.54126494e+01 -5.75729713e+01 9.27899438e+00 | -4.54126494e+01 -5.75729713e+01 9.27899438e+00 43 4.53103533e+01 5.76159334e+01 -9.30897199e+00 | 4.53103533e+01 5.76159334e+01 -9.30897199e+00 44 -3.75429231e+01 -1.09887898e+02 -8.35838615e+01 | -3.75429231e+01 -1.09887898e+02 -8.35838615e+01 45 3.74602976e+01 1.09954954e+02 8.34954567e+01 | 3.74602976e+01 1.09954954e+02 8.34954567e+01 46 5.13830354e+03 5.93183240e+03 -1.25317097e+04 | 5.13830354e+03 5.93183240e+03 -1.25317097e+04 47 -1.54910532e-01 -8.63201598e-02 -3.31682696e-02 | -1.54910532e-01 -8.63201598e-02 -3.31682696e-02 48 -4.90546789e+00 5.88912751e-01 4.46086283e+00 | -4.90546789e+00 5.88912751e-01 4.46086283e+00 49 -3.06730479e+02 1.29404124e+02 -9.05345778e+01 | -3.06730479e+02 1.29404124e+02 -9.05345778e+01 50 -6.50393974e+00 -7.67789845e+00 -2.45722534e+00 | -6.50393974e+00 -7.67789845e+00 -2.45722534e+00 51 7.40898100e+00 9.07552447e+00 1.63712668e+00 | 7.40898100e+00 9.07552447e+00 1.63712668e+00 52 3.06282290e+02 -1.31174875e+02 9.11527966e+01 | 3.06282290e+02 -1.31174875e+02 9.11527966e+01 53 3.32044010e-02 -1.25603182e-02 -1.11360701e-01 | 3.32044010e-02 -1.25603182e-02 -1.11360701e-01 54 -2.49102958e+00 -3.59081383e+00 -5.59763708e+00 | -2.49102958e+00 -3.59081383e+00 -5.59763708e+00 55 2.31602001e+00 3.77291584e+00 5.67784852e+00 | 2.31602001e+00 3.77291584e+00 5.67784852e+00 56 1.16420278e+01 1.04822407e+01 3.81119394e+00 | 1.16420278e+01 1.04822407e+01 3.81119394e+00 57 7.13146512e+00 1.30498709e+01 -1.75260210e+00 | 7.13146512e+00 1.30498709e+01 -1.75260210e+00 58 2.91018620e+01 -1.24342917e+01 2.25828927e+01 | 2.91018620e+01 -1.24342917e+01 2.25828927e+01 59 -6.69617888e-02 -6.40431757e-02 -1.63319571e-02 | -6.69617888e-02 -6.40431757e-02 -1.63319571e-02 60 -5.34594008e+01 -6.99489735e+01 -4.06267901e+01 | -5.34594008e+01 -6.99489735e+01 -4.06267901e+01 61 5.34424054e+01 7.00434914e+01 4.04345950e+01 | 5.34424054e+01 7.00434914e+01 4.04345950e+01 62 -5.33696043e-01 -1.43066544e+00 -1.50205988e+00 | -5.33696043e-01 -1.43066544e+00 -1.50205988e+00 63 5.14681115e-01 1.31798784e+00 1.40443816e+00 | 5.14681115e-01 1.31798784e+00 1.40443816e+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 = [61, 38, 53, 55, 37, 18, 16, 30, 34, 31, 54, 28, 40, 57, 49, 22, 6, 58, 5, 46, 59, 52, 15, 43, 26, 62, 24, 51, 11, 60, 7, 9, 50, 41, 8, 47, 44, 4, 1, 48, 12, 33, 45, 23, 36, 42, 19, 35, 39, 14, 32, 27, 21, 2, 10, 3, 63, 13, 17, 20, 29, 0, 25, 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)) = 27989.8877286 V(r_1,...,r_N) = 27989.8877286 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.86592988e+03 -5.29968163e+03 -4.36961570e+03 | -2.86592988e+03 -5.29968163e+03 -4.36961570e+03 1 2.96683778e+03 5.16111508e+03 4.19182282e+03 | 2.96683778e+03 5.16111508e+03 4.19182282e+03 2 -4.74266226e+01 -2.24780557e+01 -1.65961991e+01 | -4.74266226e+01 -2.24780557e+01 -1.65961991e+01 3 3.81937162e+01 -2.07040019e+01 2.23961373e+01 | 3.81937162e+01 -2.07040019e+01 2.23961373e+01 4 -1.34695142e+03 -1.48858103e+03 -2.28124977e+03 | -1.34695142e+03 -1.48858103e+03 -2.28124977e+03 5 1.20810300e+03 1.55249460e+03 2.21937461e+03 | 1.20810300e+03 1.55249460e+03 2.21937461e+03 6 -9.64120728e+01 1.40222160e+02 1.78624600e+02 | -9.64120728e+01 1.40222160e+02 1.78624600e+02 7 -2.80899943e+03 1.10102280e+03 -4.11059240e+03 | -2.80899943e+03 1.10102280e+03 -4.11059240e+03 8 -9.49684438e-01 5.48595851e-01 9.87181751e-01 | -9.49684438e-01 5.48595851e-01 9.87181751e-01 9 -3.07417045e+03 5.35776836e+02 -2.90286137e+03 | -3.07417045e+03 5.35776836e+02 -2.90286137e+03 10 -5.13529561e+04 9.58028826e+03 -3.88215762e+04 | -5.13529561e+04 9.58028826e+03 -3.88215762e+04 11 5.13483790e+04 -9.58218488e+03 3.88261697e+04 | 5.13483790e+04 -9.58218488e+03 3.88261697e+04 12 3.04073817e+03 -5.42490549e+02 2.87971986e+03 | 3.04073817e+03 -5.42490549e+02 2.87971986e+03 13 4.16220660e+01 9.38443707e+00 1.49666263e+01 | 4.16220660e+01 9.38443707e+00 1.49666263e+01 14 9.26955899e-01 4.31467674e+00 2.01259863e+00 | 9.26955899e-01 4.31467674e+00 2.01259863e+00 15 7.12361435e+02 -2.82825921e+02 -1.18450955e+02 | 7.12361435e+02 -2.82825921e+02 -1.18450955e+02 16 1.84627587e+00 -2.70507878e+00 6.77741379e-01 | 1.84627587e+00 -2.70507878e+00 6.77741379e-01 17 4.60949195e+02 -6.17480894e+02 -8.05688721e+02 | 4.60949195e+02 -6.17480894e+02 -8.05688721e+02 18 -3.07560013e-01 -1.44370881e+00 1.85850299e+00 | -3.07560013e-01 -1.44370881e+00 1.85850299e+00 19 1.84174081e+02 6.59409132e+01 -2.11296702e+02 | 1.84174081e+02 6.59409132e+01 -2.11296702e+02 20 -2.27526841e+01 1.61683984e+01 1.50917230e+01 | -2.27526841e+01 1.61683984e+01 1.50917230e+01 21 8.49370082e+01 -1.89106788e+02 -3.27147698e+01 | 8.49370082e+01 -1.89106788e+02 -3.27147698e+01 22 -4.67869963e+02 6.14060678e+02 7.98689778e+02 | -4.67869963e+02 6.14060678e+02 7.98689778e+02 23 -6.87745675e+03 6.44208691e+03 -4.71916591e+03 | -6.87745675e+03 6.44208691e+03 -4.71916591e+03 24 3.19200429e+01 2.65717555e+01 -1.27676067e+01 | 3.19200429e+01 2.65717555e+01 -1.27676067e+01 25 -4.64927435e+02 1.06628771e+03 -1.66067771e+02 | -4.64927435e+02 1.06628771e+03 -1.66067771e+02 26 -1.73568473e+03 -8.80680766e+02 -4.51382147e+03 | -1.73568473e+03 -8.80680766e+02 -4.51382147e+03 27 1.76543576e+03 9.08868555e+02 4.50415110e+03 | 1.76543576e+03 9.08868555e+02 4.50415110e+03 28 4.88544306e+02 -1.14971089e+03 1.43624707e+02 | 4.88544306e+02 -1.14971089e+03 1.43624707e+02 29 3.52553767e+00 3.65064777e+00 5.33709890e+00 | 3.52553767e+00 3.65064777e+00 5.33709890e+00 30 -6.29586710e+01 4.60191888e+01 3.45758329e+01 | -6.29586710e+01 4.60191888e+01 3.45758329e+01 31 -1.62375688e+02 7.65984967e+02 -2.92311100e+02 | -1.62375688e+02 7.65984967e+02 -2.92311100e+02 32 -1.09651663e+02 -1.82613157e+02 -8.50964720e+01 | -1.09651663e+02 -1.82613157e+02 -8.50964720e+01 33 9.57288050e+01 1.87325266e+02 7.74219522e+01 | 9.57288050e+01 1.87325266e+02 7.74219522e+01 34 -7.01363869e+02 -2.49920616e+03 2.54629596e+03 | -7.01363869e+02 -2.49920616e+03 2.54629596e+03 35 3.47615346e+03 1.35056549e+03 1.60127413e+03 | 3.47615346e+03 1.35056549e+03 1.60127413e+03 36 1.76760049e+01 -8.89279338e+00 2.16807393e+00 | 1.76760049e+01 -8.89279338e+00 2.16807393e+00 37 -3.86567452e+03 -4.32948290e+03 4.37692190e+03 | -3.86567452e+03 -4.32948290e+03 4.37692190e+03 38 -1.43646780e+03 -3.43089459e+03 -5.33803234e+03 | -1.43646780e+03 -3.43089459e+03 -5.33803234e+03 39 1.43520827e+03 3.43767347e+03 5.34087251e+03 | 1.43520827e+03 3.43767347e+03 5.34087251e+03 40 1.34204319e+02 -5.83484301e+01 6.21029997e+01 | 1.34204319e+02 -5.83484301e+01 6.21029997e+01 41 -1.31757019e+03 8.41623319e+02 -1.76299590e+03 | -1.31757019e+03 8.41623319e+02 -1.76299590e+03 42 -2.31375592e+01 -1.88026449e+01 -8.92025114e+00 | -2.31375592e+01 -1.88026449e+01 -8.92025114e+00 43 1.16469192e+01 1.91448325e+01 1.54220888e+01 | 1.16469192e+01 1.91448325e+01 1.54220888e+01 44 1.24019659e+03 -9.03912752e+02 1.71719881e+03 | 1.24019659e+03 -9.03912752e+02 1.71719881e+03 45 7.71717070e+01 6.42368760e+01 4.39562361e+01 | 7.71717070e+01 6.42368760e+01 4.39562361e+01 46 3.86310056e+03 4.32799676e+03 -4.37952303e+03 | 3.86310056e+03 4.32799676e+03 -4.37952303e+03 47 2.69291535e+00 2.52806101e+00 1.44572916e+00 | 2.69291535e+00 2.52806101e+00 1.44572916e+00 48 3.48522588e+00 -1.96364479e-01 1.49201864e+00 | 3.48522588e+00 -1.96364479e-01 1.49201864e+00 49 -3.91707500e+01 -2.86924872e+01 5.34102804e+01 | -3.91707500e+01 -2.86924872e+01 5.34102804e+01 50 6.63451646e+03 -6.28720299e+03 4.87689519e+03 | 6.63451646e+03 -6.28720299e+03 4.87689519e+03 51 9.29702819e+00 1.67082723e+01 2.89712178e+01 | 9.29702819e+00 1.67082723e+01 2.89712178e+01 52 8.88521933e-01 -1.01069663e+01 -2.01087361e+00 | 8.88521933e-01 -1.01069663e+01 -2.01087361e+00 53 -2.88998132e+02 -1.11190940e+02 2.45818912e+02 | -2.88998132e+02 -1.11190940e+02 2.45818912e+02 54 -8.22135819e-01 -7.17411916e+00 -5.22260870e+00 | -8.22135819e-01 -7.17411916e+00 -5.22260870e+00 55 4.66016372e+00 3.77730222e+00 2.31992489e+00 | 4.66016372e+00 3.77730222e+00 2.31992489e+00 56 -6.58020974e+02 3.24022413e+02 8.46280000e+01 | -6.58020974e+02 3.24022413e+02 8.46280000e+01 57 -5.77842481e+04 1.05526735e+05 -8.79543724e+04 | -5.77842481e+04 1.05526735e+05 -8.79543724e+04 58 8.48579024e+01 -7.56987181e+02 1.91641636e+02 | 8.48579024e+01 -7.56987181e+02 1.91641636e+02 59 8.43582884e+01 7.78882065e+00 6.92324146e+01 | 8.43582884e+01 7.78882065e+00 6.92324146e+01 60 5.77709422e+04 -1.05549585e+05 8.79797901e+04 | 5.77709422e+04 -1.05549585e+05 8.79797901e+04 61 -1.24870612e+00 -3.05860254e-01 -1.16549403e+00 | -1.24870612e+00 -3.05860254e-01 -1.16549403e+00 62 2.88189407e+02 1.13225411e+02 -2.46380415e+02 | 2.88189407e+02 1.13225411e+02 -2.46380415e+02 63 1.03440452e+00 -4.88724553e-01 -8.64255533e-01 | 1.03440452e+00 -4.88724553e-01 -8.64255533e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [29, 27, 58, 28, 7, 14, 60, 4, 19, 12, 25, 37, 9, 17, 5, 46, 36, 13, 31, 8, 42, 62, 55, 61, 41, 10, 54, 1, 3, 0, 44, 18, 40, 49, 45, 43, 16, 11, 39, 38, 32, 24, 20, 35, 30, 34, 15, 50, 63, 33, 47, 59, 57, 56, 26, 22, 53, 52, 2, 51, 6, 23, 21, 48] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 249121.572372 V(r_1,...,r_N) = 249121.572372 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.74936032e+00 -5.27859243e+00 -9.27945975e+00 | -7.74936032e+00 -5.27859243e+00 -9.27945975e+00 1 -6.76904836e+04 2.00318078e+05 -1.37396674e+05 | -6.76904836e+04 2.00318078e+05 -1.37396674e+05 2 -4.47515834e+04 -2.10149739e+05 -4.58349990e+04 | -4.47515834e+04 -2.10149739e+05 -4.58349990e+04 3 5.21135423e+04 2.18301386e+05 3.61198185e+04 | 5.21135423e+04 2.18301386e+05 3.61198185e+04 4 8.53265610e+04 -2.20102544e+05 1.33341784e+05 | 8.53265610e+04 -2.20102544e+05 1.33341784e+05 5 1.25570301e+05 2.41053381e+04 -1.59881291e+05 | 1.25570301e+05 2.41053381e+04 -1.59881291e+05 6 -2.49884632e+04 1.16439190e+04 1.37858973e+04 | -2.49884632e+04 1.16439190e+04 1.37858973e+04 7 1.00126514e+04 -9.44049099e+03 -7.30155401e+03 | 1.00126514e+04 -9.44049099e+03 -7.30155401e+03 8 -1.58176955e+02 -6.78213958e+01 -4.86937756e+01 | -1.58176955e+02 -6.78213958e+01 -4.86937756e+01 9 -1.75953258e+05 3.20055126e+05 -3.02358791e+05 | -1.75953258e+05 3.20055126e+05 -3.02358791e+05 10 2.18232907e+04 2.20001222e+04 -2.72887520e+04 | 2.18232907e+04 2.20001222e+04 -2.72887520e+04 11 4.59192629e+03 -6.30738703e+03 -7.33339815e+03 | 4.59192629e+03 -6.30738703e+03 -7.33339815e+03 12 1.54252692e+05 -3.41990930e+05 3.29668995e+05 | 1.54252692e+05 -3.41990930e+05 3.29668995e+05 13 2.54181605e+01 1.20772080e+01 3.31297796e+01 | 2.54181605e+01 1.20772080e+01 3.31297796e+01 14 3.95881870e+00 -2.67203917e+00 -2.63227794e-01 | 3.95881870e+00 -2.67203917e+00 -2.63227794e-01 15 -5.76070580e+02 -1.48030523e+02 3.20758698e+02 | -5.76070580e+02 -1.48030523e+02 3.20758698e+02 16 -1.68723685e+04 -2.41911356e+04 -2.37853839e+04 | -1.68723685e+04 -2.41911356e+04 -2.37853839e+04 17 1.68463717e+04 2.41597890e+04 2.37927414e+04 | 1.68463717e+04 2.41597890e+04 2.37927414e+04 18 -5.34756106e+01 -8.13164409e+01 -6.71302410e+01 | -5.34756106e+01 -8.13164409e+01 -6.71302410e+01 19 -9.36776786e+02 1.02061158e+03 -1.40220175e+03 | -9.36776786e+02 1.02061158e+03 -1.40220175e+03 20 -4.42892013e+03 -5.24251933e+02 -3.12519448e+03 | -4.42892013e+03 -5.24251933e+02 -3.12519448e+03 21 -2.00560018e+04 1.39573645e+04 -5.90508441e+04 | -2.00560018e+04 1.39573645e+04 -5.90508441e+04 22 -1.78675465e+01 -7.79765793e+00 -5.72266057e+00 | -1.78675465e+01 -7.79765793e+00 -5.72266057e+00 23 -3.51782788e+03 4.12102690e+03 -4.14571131e+03 | -3.51782788e+03 4.12102690e+03 -4.14571131e+03 24 -8.90209627e+00 -2.60343750e+01 -1.90981238e+01 | -8.90209627e+00 -2.60343750e+01 -1.90981238e+01 25 5.95841958e+04 -1.79837216e+05 -8.16674926e+04 | 5.95841958e+04 -1.79837216e+05 -8.16674926e+04 26 -1.41243996e+03 -1.07810005e+03 -1.35939870e+03 | -1.41243996e+03 -1.07810005e+03 -1.35939870e+03 27 1.40752953e+03 1.07359873e+03 1.36493657e+03 | 1.40752953e+03 1.07359873e+03 1.36493657e+03 28 -3.90918970e+03 6.39314871e+03 6.91541586e+03 | -3.90918970e+03 6.39314871e+03 6.91541586e+03 29 1.83419489e+01 2.80778860e+01 2.51926482e+01 | 1.83419489e+01 2.80778860e+01 2.51926482e+01 30 -5.88361449e+04 1.78788038e+05 8.25851299e+04 | -5.88361449e+04 1.78788038e+05 8.25851299e+04 31 -5.84765442e+03 9.76104760e+03 -5.95182154e+03 | -5.84765442e+03 9.76104760e+03 -5.95182154e+03 32 -1.78180867e+03 -4.61915849e+03 -1.06761280e+04 | -1.78180867e+03 -4.61915849e+03 -1.06761280e+04 33 2.62086993e+03 2.96448057e+03 7.16927290e+03 | 2.62086993e+03 2.96448057e+03 7.16927290e+03 34 -1.26812514e+05 -2.25005430e+04 1.58975776e+05 | -1.26812514e+05 -2.25005430e+04 1.58975776e+05 35 -3.67392768e+02 5.76315521e+02 -2.15244288e+02 | -3.67392768e+02 5.76315521e+02 -2.15244288e+02 36 9.43531836e+02 -1.09008850e+03 1.00386873e+03 | 9.43531836e+02 -1.09008850e+03 1.00386873e+03 37 7.88804647e-01 3.62008874e+00 -4.14565212e+00 | 7.88804647e-01 3.62008874e+00 -4.14565212e+00 38 -1.80479768e+03 2.74525726e+03 2.50612709e+03 | -1.80479768e+03 2.74525726e+03 2.50612709e+03 39 -1.72601481e+02 -2.42814708e+02 2.14754070e+02 | -1.72601481e+02 -2.42814708e+02 2.14754070e+02 40 1.07493232e+03 -1.90728509e+03 7.05525016e+02 | 1.07493232e+03 -1.90728509e+03 7.05525016e+02 41 3.92117804e+05 -3.66315294e+05 -1.39892891e+05 | 3.92117804e+05 -3.66315294e+05 -1.39892891e+05 42 -1.06245571e+02 -8.85830948e+01 -1.27603050e+02 | -1.06245571e+02 -8.85830948e+01 -1.27603050e+02 43 1.16085384e+02 7.06712055e+01 1.31636211e+02 | 1.16085384e+02 7.06712055e+01 1.31636211e+02 44 -1.89355803e+01 -1.56756930e+02 1.25461537e+02 | -1.89355803e+01 -1.56756930e+02 1.25461537e+02 45 7.81552715e+01 4.96599956e+01 1.30595513e+01 | 7.81552715e+01 4.96599956e+01 1.30595513e+01 46 -3.91625245e+05 3.65917220e+05 1.39963165e+05 | -3.91625245e+05 3.65917220e+05 1.39963165e+05 47 -8.21574733e+02 -3.99378334e+02 8.23783525e+02 | -8.21574733e+02 -3.99378334e+02 8.23783525e+02 48 -1.00051838e+04 9.43816747e+03 7.30782898e+03 | -1.00051838e+04 9.43816747e+03 7.30782898e+03 49 1.55089099e+03 -1.43172384e+03 -1.46876089e+03 | 1.55089099e+03 -1.43172384e+03 -1.46876089e+03 50 -2.97901054e+03 -6.59604503e+03 -6.89958638e+03 | -2.97901054e+03 -6.59604503e+03 -6.89958638e+03 51 6.55377559e+03 2.57572684e+03 1.09916202e+04 | 6.55377559e+03 2.57572684e+03 1.09916202e+04 52 -9.28733707e+04 -7.76308933e+04 -1.18304888e+05 | -9.28733707e+04 -7.76308933e+04 -1.18304888e+05 53 9.07985782e+04 7.56078230e+04 1.19333969e+05 | 9.07985782e+04 7.56078230e+04 1.19333969e+05 54 -1.67491795e+03 1.28356561e+03 1.42577195e+03 | -1.67491795e+03 1.28356561e+03 1.42577195e+03 55 5.86051362e+01 6.69169956e+01 7.64433069e+01 | 5.86051362e+01 6.69169956e+01 7.64433069e+01 56 2.43364489e+04 -1.33642687e+04 6.22473824e+04 | 2.43364489e+04 -1.33642687e+04 6.22473824e+04 57 1.67817870e+03 -4.92866277e+03 3.73579252e+03 | 1.67817870e+03 -4.92866277e+03 3.73579252e+03 58 4.59691714e+03 -4.39576363e+03 2.30399547e+03 | 4.59691714e+03 -4.39576363e+03 2.30399547e+03 59 -3.09442258e+00 2.43618457e+00 -7.74748648e+00 | -3.09442258e+00 2.43618457e+00 -7.74748648e+00 60 6.82568582e+02 3.53008274e+02 -1.57168791e+02 | 6.82568582e+02 3.53008274e+02 -1.57168791e+02 61 -3.40250624e+00 -6.90881309e+00 4.15525397e+00 | -3.40250624e+00 -6.90881309e+00 4.15525397e+00 62 2.27734909e+03 2.23216716e+03 -1.22749437e+03 | 2.27734909e+03 2.23216716e+03 -1.22749437e+03 63 1.11887758e+01 9.12808746e+00 2.16474679e+00 | 1.11887758e+01 9.12808746e+00 2.16474679e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [30, 34, 29, 24, 11, 17, 26, 50, 53, 37, 54, 4, 36, 63, 33, 40, 25, 5, 61, 60, 46, 27, 44, 59, 3, 16, 6, 21, 35, 2, 0, 58, 47, 14, 1, 28, 12, 9, 62, 55, 15, 57, 49, 51, 22, 52, 20, 32, 56, 42, 7, 43, 45, 8, 10, 39, 48, 41, 31, 23, 19, 18, 38, 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)) = 43980096.1902 V(r_1,...,r_N) = 43980096.1902 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.48977428e+04 -2.14950467e+04 -3.47178722e+04 | -2.48977428e+04 -2.14950467e+04 -3.47178722e+04 1 3.76995713e+05 -2.95942407e+05 -2.18320683e+05 | 3.76995713e+05 -2.95942407e+05 -2.18320683e+05 2 -6.12979784e+03 -1.13141654e+04 -9.89300163e+03 | -6.12979784e+03 -1.13141654e+04 -9.89300163e+03 3 -2.77468619e+07 -4.92276290e+07 2.41328310e+07 | -2.77468619e+07 -4.92276290e+07 2.41328310e+07 4 3.23713092e+04 -9.43722163e+04 1.85004554e+04 | 3.23713092e+04 -9.43722163e+04 1.85004554e+04 5 -2.83628147e+04 -5.54481272e+03 -2.69286243e+03 | -2.83628147e+04 -5.54481272e+03 -2.69286243e+03 6 -3.86191743e+05 3.88581205e+05 2.09956807e+05 | -3.86191743e+05 3.88581205e+05 2.09956807e+05 7 2.48878350e+06 -1.23239637e+08 -1.71760211e+08 | 2.48878350e+06 -1.23239637e+08 -1.71760211e+08 8 -4.08956225e+04 -5.11125667e+04 -5.90497727e+04 | -4.08956225e+04 -5.11125667e+04 -5.90497727e+04 9 8.73684609e+04 -1.99915281e+04 8.27864277e+03 | 8.73684609e+04 -1.99915281e+04 8.27864277e+03 10 1.64407488e+03 3.06407123e+03 -3.50785446e+03 | 1.64407488e+03 3.06407123e+03 -3.50785446e+03 11 1.30218437e+06 -6.15904443e+05 -4.92612862e+05 | 1.30218437e+06 -6.15904443e+05 -4.92612862e+05 12 3.42825465e+03 -3.27351212e+03 1.14287197e+03 | 3.42825465e+03 -3.27351212e+03 1.14287197e+03 13 3.18971522e+05 -2.60030181e+05 -1.11942185e+05 | 3.18971522e+05 -2.60030181e+05 -1.11942185e+05 14 -1.81513206e+04 9.23608202e+04 3.42928854e+04 | -1.81513206e+04 9.23608202e+04 3.42928854e+04 15 -3.23873174e+05 1.33216393e+06 -1.40144339e+05 | -3.23873174e+05 1.33216393e+06 -1.40144339e+05 16 -3.58078922e+03 -4.38502775e+03 -3.76471909e+03 | -3.58078922e+03 -4.38502775e+03 -3.76471909e+03 17 8.90904761e+03 4.72647341e+04 -9.66056046e+04 | 8.90904761e+03 4.72647341e+04 -9.66056046e+04 18 3.69131755e+04 -1.50779899e+04 -5.30738127e+04 | 3.69131755e+04 -1.50779899e+04 -5.30738127e+04 19 4.21093480e+03 1.38564055e+04 4.51926277e+03 | 4.21093480e+03 1.38564055e+04 4.51926277e+03 20 -1.24392247e+05 -1.67757040e+05 -1.44614728e+05 | -1.24392247e+05 -1.67757040e+05 -1.44614728e+05 21 -2.04991822e+05 3.15001593e+03 7.60313866e+05 | -2.04991822e+05 3.15001593e+03 7.60313866e+05 22 -5.25129866e+04 -3.79228081e+04 1.37759911e+05 | -5.25129866e+04 -3.79228081e+04 1.37759911e+05 23 -3.97376912e+04 2.66603958e+04 -4.12279206e+04 | -3.97376912e+04 2.66603958e+04 -4.12279206e+04 24 2.77392435e+07 4.92321837e+07 -2.41488989e+07 | 2.77392435e+07 4.92321837e+07 -2.41488989e+07 25 2.48430724e+06 -2.91310100e+05 -3.86462142e+06 | 2.48430724e+06 -2.91310100e+05 -3.86462142e+06 26 -4.05514723e+04 -3.28657217e+05 -1.76220919e+05 | -4.05514723e+04 -3.28657217e+05 -1.76220919e+05 27 4.12234084e+04 3.29200662e+05 1.75129499e+05 | 4.12234084e+04 3.29200662e+05 1.75129499e+05 28 -1.29843006e+06 6.21200400e+05 4.73464472e+05 | -1.29843006e+06 6.21200400e+05 4.73464472e+05 29 2.37164275e+05 -1.20767360e+05 -2.22156928e+05 | 2.37164275e+05 -1.20767360e+05 -2.22156928e+05 30 -2.17906398e+06 4.96890644e+05 3.24107584e+06 | -2.17906398e+06 4.96890644e+05 3.24107584e+06 31 -2.09719073e+04 2.90899010e+04 -4.48673127e+04 | -2.09719073e+04 2.90899010e+04 -4.48673127e+04 32 -6.93524950e+03 -6.30621577e+02 5.54126920e+03 | -6.93524950e+03 -6.30621577e+02 5.54126920e+03 33 -2.48108466e+05 -1.51607918e+06 1.09623709e+05 | -2.48108466e+05 -1.51607918e+06 1.09623709e+05 34 1.26466676e+06 3.35521502e+05 -1.28325691e+06 | 1.26466676e+06 3.35521502e+05 -1.28325691e+06 35 -1.61504502e+04 1.64788037e+04 -8.83669677e+03 | -1.61504502e+04 1.64788037e+04 -8.83669677e+03 36 -3.65636185e+02 -5.21613118e+03 2.06879447e+03 | -3.65636185e+02 -5.21613118e+03 2.06879447e+03 37 -2.72774063e+05 -5.89929351e+05 3.75367671e+05 | -2.72774063e+05 -5.89929351e+05 3.75367671e+05 38 -1.07772629e+06 1.10956947e+06 1.11551293e+06 | -1.07772629e+06 1.10956947e+06 1.11551293e+06 39 -1.83180413e+07 -1.59126839e+07 1.58540859e+07 | -1.83180413e+07 -1.59126839e+07 1.58540859e+07 40 -1.27100166e+04 -4.78474574e+04 1.83346681e+04 | -1.27100166e+04 -4.78474574e+04 1.83346681e+04 41 -6.66157650e+05 1.06278282e+06 -1.20380661e+06 | -6.66157650e+05 1.06278282e+06 -1.20380661e+06 42 2.84494502e+05 -1.24545243e+06 2.08250471e+05 | 2.84494502e+05 -1.24545243e+06 2.08250471e+05 43 4.43417618e+07 -4.99843395e+07 -8.46160535e+07 | 4.43417618e+07 -4.99843395e+07 -8.46160535e+07 44 6.86806971e+05 -1.04713183e+06 1.21551852e+06 | 6.86806971e+05 -1.04713183e+06 1.21551852e+06 45 2.05798216e+02 1.78512035e+01 1.68092710e+02 | 2.05798216e+02 1.78512035e+01 1.68092710e+02 46 2.57660378e+05 5.54540912e+05 -3.70699799e+05 | 2.57660378e+05 5.54540912e+05 -3.70699799e+05 47 1.19644489e+04 7.03667679e+03 2.68783832e+04 | 1.19644489e+04 7.03667679e+03 2.68783832e+04 48 -2.49785913e+06 1.23228806e+08 1.71765229e+08 | -2.49785913e+06 1.23228806e+08 1.71765229e+08 49 2.98050356e+05 -4.61702628e+05 -1.74050234e+05 | 2.98050356e+05 -4.61702628e+05 -1.74050234e+05 50 -1.15125473e+07 -5.57980523e+06 -2.78748724e+05 | -1.15125473e+07 -5.57980523e+06 -2.78748724e+05 51 1.15583836e+07 5.57653766e+06 3.21515053e+05 | 1.15583836e+07 5.57653766e+06 3.21515053e+05 52 1.82297916e+07 1.58616967e+07 -1.58788029e+07 | 1.82297916e+07 1.58616967e+07 -1.58788029e+07 53 1.38330027e+05 1.14316465e+05 9.97645989e+04 | 1.38330027e+05 1.14316465e+05 9.97645989e+04 54 -2.96995944e+05 4.36892380e+05 1.10900325e+05 | -2.96995944e+05 4.36892380e+05 1.10900325e+05 55 -2.88213165e+02 4.58286006e+04 8.62531966e+04 | -2.88213165e+02 4.58286006e+04 8.62531966e+04 56 -2.62763015e+05 1.23308067e+05 -1.26539008e+03 | -2.62763015e+05 1.23308067e+05 -1.26539008e+03 57 4.80100861e+04 -7.68642643e+03 -4.07885689e+04 | 4.80100861e+04 -7.68642643e+03 -4.07885689e+04 58 -2.12357121e+05 9.31681378e+04 2.54245721e+05 | -2.12357121e+05 9.31681378e+04 2.54245721e+05 59 3.25198517e+03 7.98178424e+03 8.22907146e+03 | 3.25198517e+03 7.98178424e+03 8.22907146e+03 60 -4.42826738e+07 4.99570021e+07 8.46563308e+07 | -4.42826738e+07 4.99570021e+07 8.46563308e+07 61 3.67609379e+03 8.04643815e+03 8.82288413e+03 | 3.67609379e+03 8.04643815e+03 8.82288413e+03 62 -6.88348032e+04 4.78402186e+04 3.95557400e+04 | -6.88348032e+04 4.78402186e+04 3.95557400e+04 63 2.11230861e+03 7.59013346e+03 5.99176161e+03 | 2.11230861e+03 7.59013346e+03 5.99176161e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [29, 52, 33, 55, 8, 30, 48, 35, 4, 16, 14, 20, 24, 46, 10, 54, 9, 47, 61, 36, 11, 62, 41, 57, 12, 37, 45, 44, 39, 0, 5, 32, 31, 2, 42, 7, 19, 25, 50, 28, 58, 22, 34, 53, 27, 26, 13, 17, 6, 60, 38, 56, 1, 43, 15, 3, 51, 23, 40, 63, 49, 18, 21, 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)) = 73129.816665 V(r_1,...,r_N) = 73129.816665 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.34554946e+04 -1.42832167e+05 -2.21041097e+05 | -5.34554946e+04 -1.42832167e+05 -2.21041097e+05 1 5.34552201e+04 1.42828503e+05 2.21034974e+05 | 5.34552201e+04 1.42828503e+05 2.21034974e+05 2 -2.25250891e+02 -5.17714747e+02 -7.60616414e+01 | -2.25250891e+02 -5.17714747e+02 -7.60616414e+01 3 1.60339643e+03 -3.80346578e+02 -1.20042873e+03 | 1.60339643e+03 -3.80346578e+02 -1.20042873e+03 4 9.75761192e+00 1.04565657e+00 2.19375178e+00 | 9.75761192e+00 1.04565657e+00 2.19375178e+00 5 1.51059057e+01 -2.11868503e+00 -1.18177519e+01 | 1.51059057e+01 -2.11868503e+00 -1.18177519e+01 6 1.94059362e-01 1.18483901e+01 1.16356149e+01 | 1.94059362e-01 1.18483901e+01 1.16356149e+01 7 1.48009567e+03 -4.92403552e+02 -1.76804257e+02 | 1.48009567e+03 -4.92403552e+02 -1.76804257e+02 8 -4.61981393e+01 -2.49370575e+01 -3.25796269e+01 | -4.61981393e+01 -2.49370575e+01 -3.25796269e+01 9 -2.11539635e+02 -4.36878812e+02 2.72586223e+02 | -2.11539635e+02 -4.36878812e+02 2.72586223e+02 10 -1.34211891e+02 4.43983263e+02 -5.73233474e+02 | -1.34211891e+02 4.43983263e+02 -5.73233474e+02 11 3.37470125e+02 1.44238325e+02 1.91959939e+02 | 3.37470125e+02 1.44238325e+02 1.91959939e+02 12 -2.09452540e+02 -3.18826861e+02 1.30759655e+01 | -2.09452540e+02 -3.18826861e+02 1.30759655e+01 13 2.83570543e+02 1.82203798e+02 1.16232888e+02 | 2.83570543e+02 1.82203798e+02 1.16232888e+02 14 -2.45235556e+02 -4.40186340e+02 -9.10661988e+02 | -2.45235556e+02 -4.40186340e+02 -9.10661988e+02 15 6.65452904e+01 -3.79332088e+02 -1.63581562e+02 | 6.65452904e+01 -3.79332088e+02 -1.63581562e+02 16 5.03956790e+00 1.56860656e+00 4.60439551e+00 | 5.03956790e+00 1.56860656e+00 4.60439551e+00 17 -1.38268211e+03 1.30940075e+03 1.57576492e+03 | -1.38268211e+03 1.30940075e+03 1.57576492e+03 18 6.01245087e+02 9.37999540e+02 -2.10453560e+03 | 6.01245087e+02 9.37999540e+02 -2.10453560e+03 19 -7.14817768e+03 5.98354513e+03 -2.13992443e+03 | -7.14817768e+03 5.98354513e+03 -2.13992443e+03 20 -5.32709668e+02 -1.65123114e+03 1.69024382e+03 | -5.32709668e+02 -1.65123114e+03 1.69024382e+03 21 5.09945687e+00 -4.22769580e+01 9.57218688e+01 | 5.09945687e+00 -4.22769580e+01 9.57218688e+01 22 -4.04864724e+02 -1.10368804e+02 -1.96410429e+02 | -4.04864724e+02 -1.10368804e+02 -1.96410429e+02 23 2.09984044e+02 3.24186800e+02 2.90968884e+02 | 2.09984044e+02 3.24186800e+02 2.90968884e+02 24 -8.73345925e+04 -2.03351862e+04 -3.89512702e+04 | -8.73345925e+04 -2.03351862e+04 -3.89512702e+04 25 8.73492297e+04 2.03977215e+04 3.88944791e+04 | 8.73492297e+04 2.03977215e+04 3.88944791e+04 26 -1.00116860e+01 1.12836050e+01 -1.35200696e+01 | -1.00116860e+01 1.12836050e+01 -1.35200696e+01 27 1.37628658e+01 1.72039374e+00 1.14408011e+01 | 1.37628658e+01 1.72039374e+00 1.14408011e+01 28 -2.33656095e+02 -2.89958393e+02 -6.46534895e+01 | -2.33656095e+02 -2.89958393e+02 -6.46534895e+01 29 2.69035500e+02 2.62750064e+02 8.76627194e+01 | 2.69035500e+02 2.62750064e+02 8.76627194e+01 30 7.21066992e+03 -5.92526984e+03 2.06940177e+03 | 7.21066992e+03 -5.92526984e+03 2.06940177e+03 31 -3.47568479e+01 3.84027305e+01 -4.23894904e+00 | -3.47568479e+01 3.84027305e+01 -4.23894904e+00 32 3.01249089e+00 5.11461027e+00 -9.55583000e-01 | 3.01249089e+00 5.11461027e+00 -9.55583000e-01 33 -1.65746719e+02 -1.22850569e+02 -2.87603267e+01 | -1.65746719e+02 -1.22850569e+02 -2.87603267e+01 34 2.32631666e+02 1.03714699e+01 -1.60952327e+02 | 2.32631666e+02 1.03714699e+01 -1.60952327e+02 35 9.39885044e+00 -1.77767868e+00 2.04339849e+00 | 9.39885044e+00 -1.77767868e+00 2.04339849e+00 36 -1.19335430e+05 -8.53483148e+04 -1.66603288e+04 | -1.19335430e+05 -8.53483148e+04 -1.66603288e+04 37 1.19339100e+05 8.53546893e+04 1.66540872e+04 | 1.19339100e+05 8.53546893e+04 1.66540872e+04 38 -2.55347631e+02 -3.69720056e+01 7.92665015e+01 | -2.55347631e+02 -3.69720056e+01 7.92665015e+01 39 -1.57672585e+03 -1.73087445e+03 2.94385623e+03 | -1.57672585e+03 -1.73087445e+03 2.94385623e+03 40 -5.90247436e+00 -1.30515150e+01 -7.58780129e+00 | -5.90247436e+00 -1.30515150e+01 -7.58780129e+00 41 3.21943347e+04 -5.86549881e+04 3.24102331e+03 | 3.21943347e+04 -5.86549881e+04 3.24102331e+03 42 5.99731953e+01 5.31355220e+01 -1.66239943e+02 | 5.99731953e+01 5.31355220e+01 -1.66239943e+02 43 3.57785667e+02 -3.24693809e+02 -4.44633298e+02 | 3.57785667e+02 -3.24693809e+02 -4.44633298e+02 44 3.87399245e+01 -4.47539407e+01 3.07886875e+01 | 3.87399245e+01 -4.47539407e+01 3.07886875e+01 45 -3.40565876e+00 8.74723629e-01 -4.08207442e+00 | -3.40565876e+00 8.74723629e-01 -4.08207442e+00 46 -3.27233613e+04 5.74261790e+04 -4.80271430e+03 | -3.27233613e+04 5.74261790e+04 -4.80271430e+03 47 3.56651253e+02 1.22830441e+03 1.74421715e+03 | 3.56651253e+02 1.22830441e+03 1.74421715e+03 48 -1.48602719e+03 4.88786652e+02 1.84602970e+02 | -1.48602719e+03 4.88786652e+02 1.84602970e+02 49 -3.97372573e+03 -9.73305610e+03 1.08167107e+04 | -3.97372573e+03 -9.73305610e+03 1.08167107e+04 50 3.92673894e+03 9.81941358e+03 -1.09149942e+04 | 3.92673894e+03 9.81941358e+03 -1.09149942e+04 51 1.66304757e+01 1.54272225e+01 7.02809300e+00 | 1.66304757e+01 1.54272225e+01 7.02809300e+00 52 1.54697049e+03 1.55758672e+03 -2.92883017e+03 | 1.54697049e+03 1.55758672e+03 -2.92883017e+03 53 1.07270985e+02 8.19149944e+01 2.79521135e+02 | 1.07270985e+02 8.19149944e+01 2.79521135e+02 54 -3.28799286e+03 -1.77895521e+03 -1.23899956e+03 | -3.28799286e+03 -1.77895521e+03 -1.23899956e+03 55 3.29394026e+03 1.77349636e+03 1.23333022e+03 | 3.29394026e+03 1.77349636e+03 1.23333022e+03 56 -8.38649878e+03 -5.44934441e+04 -2.22488699e+04 | -8.38649878e+03 -5.44934441e+04 -2.22488699e+04 57 8.55895541e+03 5.53202309e+04 2.33205465e+04 | 8.55895541e+03 5.53202309e+04 2.33205465e+04 58 -1.97833253e+03 -4.28269251e+03 -2.42422366e+03 | -1.97833253e+03 -4.28269251e+03 -2.42422366e+03 59 2.01927970e+03 4.25504895e+03 2.46433702e+03 | 2.01927970e+03 4.25504895e+03 2.46433702e+03 60 -3.15879276e+02 3.47618707e+02 4.23822335e+02 | -3.15879276e+02 3.47618707e+02 4.23822335e+02 61 -2.86079551e+00 -9.69739371e-01 -3.09901723e+00 | -2.86079551e+00 -9.69739371e-01 -3.09901723e+00 62 1.27519991e+02 1.28453609e+02 -9.10822757e+01 | 1.27519991e+02 1.28453609e+02 -9.10822757e+01 63 1.71534195e+00 -4.50838605e-01 -9.56465165e-01 | 1.71534195e+00 -4.50838605e-01 -9.56465165e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [14, 11, 15, 44, 38, 43, 50, 47, 63, 10, 9, 1, 18, 25, 0, 2, 29, 19, 12, 17, 48, 31, 40, 41, 35, 13, 58, 28, 27, 16, 62, 21, 49, 36, 42, 24, 33, 45, 4, 59, 22, 23, 34, 5, 3, 37, 60, 7, 20, 32, 6, 56, 57, 54, 53, 61, 51, 52, 26, 39, 46, 55, 30, 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)) = 323550.908388 V(r_1,...,r_N) = 323550.908388 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.04112399e+03 -8.08642605e+03 -1.05554422e+04 | -7.04112399e+03 -8.08642605e+03 -1.05554422e+04 1 5.06287353e+03 -7.00581936e+04 2.82814045e+04 | 5.06287353e+03 -7.00581936e+04 2.82814045e+04 2 2.47373064e+03 7.80440690e+04 -1.83712047e+04 | 2.47373064e+03 7.80440690e+04 -1.83712047e+04 3 3.45070469e+03 -3.43346704e+03 -4.61889422e+03 | 3.45070469e+03 -3.43346704e+03 -4.61889422e+03 4 -2.16967058e+04 -4.89150054e+03 -1.36105614e+04 | -2.16967058e+04 -4.89150054e+03 -1.36105614e+04 5 1.33533463e+04 1.98855767e+04 -3.10876115e+04 | 1.33533463e+04 1.98855767e+04 -3.10876115e+04 6 -2.50341867e+04 -3.20175518e+04 -3.14630137e+04 | -2.50341867e+04 -3.20175518e+04 -3.14630137e+04 7 2.45190145e+04 3.21079242e+04 3.16870650e+04 | 2.45190145e+04 3.21079242e+04 3.16870650e+04 8 -8.59469651e+04 -2.02595322e+05 -3.48251482e+04 | -8.59469651e+04 -2.02595322e+05 -3.48251482e+04 9 8.58159356e+04 2.02570276e+05 3.47500140e+04 | 8.58159356e+04 2.02570276e+05 3.47500140e+04 10 -9.12273578e+03 1.02408413e+02 -4.99333450e+03 | -9.12273578e+03 1.02408413e+02 -4.99333450e+03 11 9.15581648e+03 -5.45511813e+01 4.98027262e+03 | 9.15581648e+03 -5.45511813e+01 4.98027262e+03 12 -6.15906099e+03 -3.97471782e+03 -7.20729708e+03 | -6.15906099e+03 -3.97471782e+03 -7.20729708e+03 13 6.22880215e+03 3.96067920e+03 7.30183813e+03 | 6.22880215e+03 3.96067920e+03 7.30183813e+03 14 -7.43139042e+02 -7.33656569e+03 -1.48496543e+02 | -7.43139042e+02 -7.33656569e+03 -1.48496543e+02 15 1.36530421e+04 -2.12730203e+02 -5.94181665e+03 | 1.36530421e+04 -2.12730203e+02 -5.94181665e+03 16 -4.90582765e+00 -1.99959692e+01 -1.92390137e+01 | -4.90582765e+00 -1.99959692e+01 -1.92390137e+01 17 1.59488379e+04 -3.45953686e+03 6.63783701e+03 | 1.59488379e+04 -3.45953686e+03 6.63783701e+03 18 1.19641697e+04 3.29750878e+03 -1.71551669e+04 | 1.19641697e+04 3.29750878e+03 -1.71551669e+04 19 -2.92896851e+02 2.57554540e+02 -1.49589521e+02 | -2.92896851e+02 2.57554540e+02 -1.49589521e+02 20 -6.49010735e+03 6.94771009e+03 2.86694742e+03 | -6.49010735e+03 6.94771009e+03 2.86694742e+03 21 3.07372382e+02 -7.60708013e+01 -4.08928537e+02 | 3.07372382e+02 -7.60708013e+01 -4.08928537e+02 22 -2.79809173e+04 -4.84358098e+01 1.03976286e+04 | -2.79809173e+04 -4.84358098e+01 1.03976286e+04 23 8.05396545e+01 1.89358216e+02 1.46983890e+02 | 8.05396545e+01 1.89358216e+02 1.46983890e+02 24 9.19563545e+01 8.49132512e+01 -3.03373981e+02 | 9.19563545e+01 8.49132512e+01 -3.03373981e+02 25 -1.74606785e+05 2.17864552e+05 -6.44662408e+04 | -1.74606785e+05 2.17864552e+05 -6.44662408e+04 26 2.50292634e+04 2.81878535e+04 -3.82708369e+04 | 2.50292634e+04 2.81878535e+04 -3.82708369e+04 27 3.51223542e+01 2.62805033e+01 1.04325735e+01 | 3.51223542e+01 2.62805033e+01 1.04325735e+01 28 1.50241844e+05 -2.46386037e+05 1.02139553e+05 | 1.50241844e+05 -2.46386037e+05 1.02139553e+05 29 6.31438447e+02 -2.25794415e+03 -1.51602857e+03 | 6.31438447e+02 -2.25794415e+03 -1.51602857e+03 30 -7.36426200e+02 2.27437453e+01 -2.29056334e+02 | -7.36426200e+02 2.27437453e+01 -2.29056334e+02 31 5.90100772e+02 3.70469464e+02 5.79993122e+02 | 5.90100772e+02 3.70469464e+02 5.79993122e+02 32 -2.00299446e+03 -1.12403324e+03 -1.75785059e+03 | -2.00299446e+03 -1.12403324e+03 -1.75785059e+03 33 -3.28730921e+02 -1.58302918e+03 3.38656359e+03 | -3.28730921e+02 -1.58302918e+03 3.38656359e+03 34 -4.49188624e+03 -1.17204724e+03 -5.06198379e+03 | -4.49188624e+03 -1.17204724e+03 -5.06198379e+03 35 3.03548035e+04 -5.43810797e+04 -8.57128291e+04 | 3.03548035e+04 -5.43810797e+04 -8.57128291e+04 36 -1.95427010e+03 -1.74408645e+03 -2.21959379e+03 | -1.95427010e+03 -1.74408645e+03 -2.21959379e+03 37 2.13913540e+03 1.50307028e+03 2.34389411e+03 | 2.13913540e+03 1.50307028e+03 2.34389411e+03 38 -1.44601372e+03 -3.34302447e+03 5.29673602e+03 | -1.44601372e+03 -3.34302447e+03 5.29673602e+03 39 -3.54736029e+01 -5.56724888e+01 4.45798956e+01 | -3.54736029e+01 -5.56724888e+01 4.45798956e+01 40 8.14244709e+03 -1.54807073e+04 4.49431772e+04 | 8.14244709e+03 -1.54807073e+04 4.49431772e+04 41 -6.78432381e+05 8.76292993e+05 -3.47963943e+05 | -6.78432381e+05 8.76292993e+05 -3.47963943e+05 42 -8.60527165e+04 -7.40308932e+04 4.17853899e+02 | -8.60527165e+04 -7.40308932e+04 4.17853899e+02 43 8.98545496e+04 7.83470579e+04 -3.13246202e+03 | 8.98545496e+04 7.83470579e+04 -3.13246202e+03 44 6.74054738e+05 -8.81346217e+05 3.49731735e+05 | 6.74054738e+05 -8.81346217e+05 3.49731735e+05 45 8.71011271e+02 3.93820726e+02 7.95992523e+02 | 8.71011271e+02 3.93820726e+02 7.95992523e+02 46 -1.50519179e+04 -1.37672938e+04 -1.89721625e+04 | -1.50519179e+04 -1.37672938e+04 -1.89721625e+04 47 2.39819874e+04 7.81130988e+03 2.70960779e+04 | 2.39819874e+04 7.81130988e+03 2.70960779e+04 48 6.72230212e+02 2.49649167e+03 -5.56372155e+03 | 6.72230212e+02 2.49649167e+03 -5.56372155e+03 49 8.40498632e+04 -2.29483294e+05 -1.83394176e+05 | 8.40498632e+04 -2.29483294e+05 -1.83394176e+05 50 -3.63268164e+04 -2.35441599e+04 -2.21262841e+04 | -3.63268164e+04 -2.35441599e+04 -2.21262841e+04 51 3.61594013e+04 2.42596888e+04 2.18492043e+04 | 3.61594013e+04 2.42596888e+04 2.18492043e+04 52 -3.38804907e+04 6.24348489e+04 8.03158569e+04 | -3.38804907e+04 6.24348489e+04 8.03158569e+04 53 -3.48117614e+03 -2.50257399e+03 2.12408750e+03 | -3.48117614e+03 -2.50257399e+03 2.12408750e+03 54 -8.41171907e+04 2.30001686e+05 1.84083973e+05 | -8.41171907e+04 2.30001686e+05 1.84083973e+05 55 3.02285788e+01 7.70476885e+01 4.55210915e+01 | 3.02285788e+01 7.70476885e+01 4.55210915e+01 56 -9.82166230e+03 4.11428488e+03 8.26697482e+03 | -9.82166230e+03 4.11428488e+03 8.26697482e+03 57 -8.06352802e+03 1.75304934e+04 -1.63260243e+04 | -8.06352802e+03 1.75304934e+04 -1.63260243e+04 58 -1.09355826e+04 -1.51012521e+04 -8.94856397e+03 | -1.09355826e+04 -1.51012521e+04 -8.94856397e+03 59 1.03205251e+04 1.73742584e+04 1.04542330e+04 | 1.03205251e+04 1.73742584e+04 1.04542330e+04 60 8.62837284e+03 -1.78906117e+04 1.52307913e+04 | 8.62837284e+03 -1.78906117e+04 1.52307913e+04 61 6.64297164e+01 5.16558047e+01 2.44939879e+01 | 6.64297164e+01 5.16558047e+01 2.44939879e+01 62 -1.01579974e+03 -5.85887967e+03 -2.60417414e+03 | -1.01579974e+03 -5.85887967e+03 -2.60417414e+03 63 5.33495206e+03 1.07093167e+04 2.89333441e+03 | 5.33495206e+03 1.07093167e+04 2.89333441e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [41, 61, 25, 63, 12, 56, 42, 44, 49, 26, 57, 46, 4, 37, 27, 32, 21, 58, 60, 59, 39, 16, 45, 36, 54, 2, 9, 14, 30, 31, 28, 29, 15, 62, 55, 47, 23, 13, 48, 20, 52, 0, 6, 53, 7, 22, 11, 35, 38, 8, 51, 50, 40, 43, 24, 34, 5, 10, 17, 19, 18, 1, 33, 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)) = 44761.2336305 V(r_1,...,r_N) = 44761.2336305 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.66830620e+00 4.52941653e+00 3.45893594e+00 | 3.66830620e+00 4.52941653e+00 3.45893594e+00 1 -7.45008375e+02 -3.06985851e+02 1.09404234e+03 | -7.45008375e+02 -3.06985851e+02 1.09404234e+03 2 7.78608217e+02 2.72082043e+02 -1.12995833e+03 | 7.78608217e+02 2.72082043e+02 -1.12995833e+03 3 5.29828848e+01 1.20546700e+01 -3.15730760e+02 | 5.29828848e+01 1.20546700e+01 -3.15730760e+02 4 -2.00935490e+01 -5.94757236e+01 -4.54562535e+01 | -2.00935490e+01 -5.94757236e+01 -4.54562535e+01 5 -4.18611741e+02 4.97581371e+02 4.42083039e+01 | -4.18611741e+02 4.97581371e+02 4.42083039e+01 6 -5.07846454e+01 4.60451584e+01 1.84791873e+01 | -5.07846454e+01 4.60451584e+01 1.84791873e+01 7 -1.92972197e+04 -1.19433281e+04 2.60675170e+04 | -1.92972197e+04 -1.19433281e+04 2.60675170e+04 8 -2.28759732e+01 -1.34330299e+01 -1.48490232e+01 | -2.28759732e+01 -1.34330299e+01 -1.48490232e+01 9 -4.34901156e+03 2.01300833e+03 -4.23354398e+03 | -4.34901156e+03 2.01300833e+03 -4.23354398e+03 10 5.87411356e+01 5.79114456e+01 -9.26887963e+01 | 5.87411356e+01 5.79114456e+01 -9.26887963e+01 11 2.97890960e+02 -1.64389690e+02 -1.00399797e+02 | 2.97890960e+02 -1.64389690e+02 -1.00399797e+02 12 3.38929137e+03 -2.46671100e+03 2.76927813e+03 | 3.38929137e+03 -2.46671100e+03 2.76927813e+03 13 1.16507306e+03 2.41350980e+02 1.42394241e+03 | 1.16507306e+03 2.41350980e+02 1.42394241e+03 14 -1.34105145e+02 -1.71655400e+02 -3.24583558e+01 | -1.34105145e+02 -1.71655400e+02 -3.24583558e+01 15 1.03741830e+02 2.47680339e+02 -1.71963448e+00 | 1.03741830e+02 2.47680339e+02 -1.71963448e+00 16 -8.60147821e+02 -3.77917959e+03 -1.02981518e+03 | -8.60147821e+02 -3.77917959e+03 -1.02981518e+03 17 8.50705810e+02 3.77790385e+03 1.03729116e+03 | 8.50705810e+02 3.77790385e+03 1.03729116e+03 18 2.31333076e+01 -1.02414552e+02 -7.29651696e+01 | 2.31333076e+01 -1.02414552e+02 -7.29651696e+01 19 -1.36710355e+01 9.68796628e+01 7.51997856e+01 | -1.36710355e+01 9.68796628e+01 7.51997856e+01 20 1.92201434e+04 1.19974150e+04 -2.59063524e+04 | 1.92201434e+04 1.19974150e+04 -2.59063524e+04 21 -6.97452032e+02 -1.70429393e+03 2.28550764e+03 | -6.97452032e+02 -1.70429393e+03 2.28550764e+03 22 -5.10698738e+04 3.94999521e+03 -1.03586757e+05 | -5.10698738e+04 3.94999521e+03 -1.03586757e+05 23 4.91823141e+04 -3.87250839e+03 1.02936363e+05 | 4.91823141e+04 -3.87250839e+03 1.02936363e+05 24 -4.01465037e+02 -6.52126521e+02 -9.17470495e+02 | -4.01465037e+02 -6.52126521e+02 -9.17470495e+02 25 -1.34667369e+04 9.43966490e+03 -9.72845194e+03 | -1.34667369e+04 9.43966490e+03 -9.72845194e+03 26 -1.77638441e+04 -2.50917141e+04 -1.35212381e+04 | -1.77638441e+04 -2.50917141e+04 -1.35212381e+04 27 1.77612752e+04 2.50860380e+04 1.35278332e+04 | 1.77612752e+04 2.50860380e+04 1.35278332e+04 28 1.35640387e+04 -8.63368510e+03 1.07553507e+04 | 1.35640387e+04 -8.63368510e+03 1.07553507e+04 29 -7.06141931e+00 1.99129826e-01 -2.43352230e+00 | -7.06141931e+00 1.99129826e-01 -2.43352230e+00 30 6.42625233e+02 1.76076606e+03 -2.37983749e+03 | 6.42625233e+02 1.76076606e+03 -2.37983749e+03 31 -1.09659968e+01 4.12608548e+00 -2.31440002e+01 | -1.09659968e+01 4.12608548e+00 -2.31440002e+01 32 -1.60456348e+01 -2.06119539e+01 -6.73760236e+00 | -1.60456348e+01 -2.06119539e+01 -6.73760236e+00 33 -4.69740515e+02 -6.19092520e+02 -1.30454082e+02 | -4.69740515e+02 -6.19092520e+02 -1.30454082e+02 34 3.71819172e+02 5.60816400e+02 1.70535856e+02 | 3.71819172e+02 5.60816400e+02 1.70535856e+02 35 -7.84002391e+04 -9.27946152e+04 1.31637208e+04 | -7.84002391e+04 -9.27946152e+04 1.31637208e+04 36 -1.27391199e+02 -2.09202441e+02 -4.87282337e+01 | -1.27391199e+02 -2.09202441e+02 -4.87282337e+01 37 -5.09863567e+03 -8.91878018e+03 5.23561580e+03 | -5.09863567e+03 -8.91878018e+03 5.23561580e+03 38 -1.08085383e+02 -4.62174552e+01 -9.11051862e+01 | -1.08085383e+02 -4.62174552e+01 -9.11051862e+01 39 -1.43251186e+03 -3.57166882e+03 6.59163991e+02 | -1.43251186e+03 -3.57166882e+03 6.59163991e+02 40 4.63127577e+02 -4.41037266e+02 2.33311961e+01 | 4.63127577e+02 -4.41037266e+02 2.33311961e+01 41 -5.31263069e+03 -1.88452217e+03 8.02213269e+03 | -5.31263069e+03 -1.88452217e+03 8.02213269e+03 42 5.18339090e+03 1.90576073e+03 -7.70693154e+03 | 5.18339090e+03 1.90576073e+03 -7.70693154e+03 43 -5.47780115e+00 -6.47370729e+00 -3.86121286e+00 | -5.47780115e+00 -6.47370729e+00 -3.86121286e+00 44 -1.06657077e+02 -1.25802064e+02 -1.02993221e+02 | -1.06657077e+02 -1.25802064e+02 -1.02993221e+02 45 1.00864453e+02 1.34128354e+02 9.63187576e+01 | 1.00864453e+02 1.34128354e+02 9.63187576e+01 46 5.22090553e+03 9.13952670e+03 -5.20584686e+03 | 5.22090553e+03 9.13952670e+03 -5.20584686e+03 47 -5.22904387e+01 -9.59311250e+01 3.45002529e+01 | -5.22904387e+01 -9.59311250e+01 3.45002529e+01 48 -1.53802202e+02 -4.09210197e+01 -3.92841421e+01 | -1.53802202e+02 -4.09210197e+01 -3.92841421e+01 49 2.41007269e+02 -2.91431549e+01 -3.93682938e+01 | 2.41007269e+02 -2.91431549e+01 -3.93682938e+01 50 1.88693510e+03 -9.29322893e+01 6.30566040e+02 | 1.88693510e+03 -9.29322893e+01 6.30566040e+02 51 -4.84747176e+01 1.94774978e+01 1.23644875e+01 | -4.84747176e+01 1.94774978e+01 1.23644875e+01 52 1.53822445e+03 3.60225612e+03 -5.88956848e+02 | 1.53822445e+03 3.60225612e+03 -5.88956848e+02 53 1.54574458e+01 1.48933704e+01 -4.14314242e+00 | 1.54574458e+01 1.48933704e+01 -4.14314242e+00 54 -1.31737099e+02 1.14490230e+02 1.14870666e+02 | -1.31737099e+02 1.14490230e+02 1.14870666e+02 55 1.39255803e+00 -5.69646475e+00 -5.13875510e+00 | 1.39255803e+00 -5.69646475e+00 -5.13875510e+00 56 7.24784538e+04 8.84717642e+04 -2.00932058e+04 | 7.24784538e+04 8.84717642e+04 -2.00932058e+04 57 6.20348171e+03 3.90426051e+03 6.85616024e+03 | 6.20348171e+03 3.90426051e+03 6.85616024e+03 58 -6.00474676e+02 -4.48933797e+02 -2.97207692e+02 | -6.00474676e+02 -4.48933797e+02 -2.97207692e+02 59 6.17597016e+02 4.34211350e+02 3.10508207e+02 | 6.17597016e+02 4.34211350e+02 3.10508207e+02 60 -1.11886237e+04 -9.84499063e+03 -1.79510541e+04 | -1.11886237e+04 -9.84499063e+03 -1.79510541e+04 61 1.12438087e+04 9.94352033e+03 1.79174276e+04 | 1.12438087e+04 9.94352033e+03 1.79174276e+04 62 -7.99566188e+01 4.12352096e+02 1.69540273e+02 | -7.99566188e+01 4.12352096e+02 1.69540273e+02 63 1.00386541e+00 -4.21629161e+00 -4.94149506e+00 | 1.00386541e+00 -4.21629161e+00 -4.94149506e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Dy (Configuration in file "config-Dy.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [4, 13, 38, 51, 0, 12, 50, 28, 62, 30, 23, 34, 5, 1, 53, 45, 27, 63, 39, 21, 47, 19, 40, 10, 42, 35, 36, 16, 7, 58, 9, 61, 43, 41, 11, 25, 26, 56, 2, 18, 22, 33, 24, 32, 46, 15, 44, 20, 49, 48, 6, 3, 57, 14, 60, 59, 37, 52, 29, 55, 54, 31, 8, 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)) = 798352.18329 V(r_1,...,r_N) = 798352.18329 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.33038677e+03 -1.73670291e+03 -6.13906094e+02 | -1.33038677e+03 -1.73670291e+03 -6.13906094e+02 1 -6.33218658e+03 -5.65630653e+03 4.47724834e+03 | -6.33218658e+03 -5.65630653e+03 4.47724834e+03 2 -7.86597553e+05 -4.03486726e+05 -7.69871191e+05 | -7.86597553e+05 -4.03486726e+05 -7.69871191e+05 3 5.00697410e+05 2.44803074e+05 7.55534760e+05 | 5.00697410e+05 2.44803074e+05 7.55534760e+05 4 -1.87740550e+03 -3.50913272e+03 -3.93039535e+03 | -1.87740550e+03 -3.50913272e+03 -3.93039535e+03 5 4.12613951e+03 -7.92462925e+03 6.89842429e+03 | 4.12613951e+03 -7.92462925e+03 6.89842429e+03 6 -5.30215955e+03 -4.75014895e+03 -1.80617679e+03 | -5.30215955e+03 -4.75014895e+03 -1.80617679e+03 7 -5.23093516e+05 -1.24689520e+05 1.42694369e+05 | -5.23093516e+05 -1.24689520e+05 1.42694369e+05 8 -9.97670483e+01 -1.73654756e+02 -1.00426976e+02 | -9.97670483e+01 -1.73654756e+02 -1.00426976e+02 9 -8.18449690e+04 -6.95192527e+04 1.82309589e+05 | -8.18449690e+04 -6.95192527e+04 1.82309589e+05 10 6.64488377e+04 9.08354980e+04 -1.94284860e+05 | 6.64488377e+04 9.08354980e+04 -1.94284860e+05 11 5.06373033e+02 -2.14457876e+02 -1.34362023e+02 | 5.06373033e+02 -2.14457876e+02 -1.34362023e+02 12 3.40293060e+03 -1.00204899e+05 -1.33612820e+05 | 3.40293060e+03 -1.00204899e+05 -1.33612820e+05 13 1.35960752e+04 7.64616003e+04 1.41926782e+05 | 1.35960752e+04 7.64616003e+04 1.41926782e+05 14 1.96774627e+04 -2.11106570e+04 2.20502739e+04 | 1.96774627e+04 -2.11106570e+04 2.20502739e+04 15 -1.54112734e+04 1.35248107e+04 -8.74022978e+03 | -1.54112734e+04 1.35248107e+04 -8.74022978e+03 16 -1.46746396e+02 -1.17267891e+02 -1.10967855e+02 | -1.46746396e+02 -1.17267891e+02 -1.10967855e+02 17 -2.52002496e+02 3.08097691e+02 -3.58944295e+02 | -2.52002496e+02 3.08097691e+02 -3.58944295e+02 18 -1.27713383e+05 -6.70195628e+04 -2.49141699e+05 | -1.27713383e+05 -6.70195628e+04 -2.49141699e+05 19 1.27587122e+05 6.72241979e+04 2.48745388e+05 | 1.27587122e+05 6.72241979e+04 2.48745388e+05 20 5.22366461e+05 1.36750063e+05 -1.46018991e+05 | 5.22366461e+05 1.36750063e+05 -1.46018991e+05 21 2.43914874e+05 -2.27872815e+05 -2.65594126e+05 | 2.43914874e+05 -2.27872815e+05 -2.65594126e+05 22 -2.69774076e+04 -5.67325558e+03 -1.43566624e+04 | -2.69774076e+04 -5.67325558e+03 -1.43566624e+04 23 2.23577336e+04 1.56845798e+04 1.80844958e+03 | 2.23577336e+04 1.56845798e+04 1.80844958e+03 24 2.75986173e+05 1.89518718e+05 -1.30620447e+04 | 2.75986173e+05 1.89518718e+05 -1.30620447e+04 25 -2.24738252e+05 5.36595001e+05 -6.61413213e+05 | -2.24738252e+05 5.36595001e+05 -6.61413213e+05 26 1.42169598e+02 3.16376171e+02 -1.38161772e+03 | 1.42169598e+02 3.16376171e+02 -1.38161772e+03 27 2.71464706e+02 3.04182373e+02 3.24858154e+02 | 2.71464706e+02 3.04182373e+02 3.24858154e+02 28 2.51191221e+05 -5.61322366e+05 6.41171959e+05 | 2.51191221e+05 -5.61322366e+05 6.41171959e+05 29 3.93634683e+03 4.00729255e+03 -7.21975069e+03 | 3.93634683e+03 4.00729255e+03 -7.21975069e+03 30 -3.04213327e+04 1.82450823e+04 1.49543288e+04 | -3.04213327e+04 1.82450823e+04 1.49543288e+04 31 1.84466089e+03 5.71812453e+03 4.09036713e+03 | 1.84466089e+03 5.71812453e+03 4.09036713e+03 32 -9.87497870e+01 -1.03812122e+02 1.11016522e+00 | -9.87497870e+01 -1.03812122e+02 1.11016522e+00 33 1.59252877e+03 -1.30540752e+03 -4.67886570e+03 | 1.59252877e+03 -1.30540752e+03 -4.67886570e+03 34 5.33633791e+02 1.28731462e+03 3.46837040e+03 | 5.33633791e+02 1.28731462e+03 3.46837040e+03 35 -6.24409428e+03 -1.11456686e+04 1.63606666e+03 | -6.24409428e+03 -1.11456686e+04 1.63606666e+03 36 2.61454434e+03 -3.84114388e+03 1.64470268e+03 | 2.61454434e+03 -3.84114388e+03 1.64470268e+03 37 -1.68936106e+05 -2.65186319e+05 3.20701993e+05 | -1.68936106e+05 -2.65186319e+05 3.20701993e+05 38 -5.68486297e+03 4.11004756e+03 2.04306947e+03 | -5.68486297e+03 4.11004756e+03 2.04306947e+03 39 -2.13426425e+05 -9.95758846e+04 3.77628686e+05 | -2.13426425e+05 -9.95758846e+04 3.77628686e+05 40 -4.57465519e+02 -2.55172784e+03 -2.42375775e+03 | -4.57465519e+02 -2.55172784e+03 -2.42375775e+03 41 5.71142368e+02 1.22664031e+03 3.53766462e+03 | 5.71142368e+02 1.22664031e+03 3.53766462e+03 42 1.47527887e+04 -1.07296895e+04 1.12457419e+04 | 1.47527887e+04 -1.07296895e+04 1.12457419e+04 43 2.38438200e+03 -6.59388988e+03 5.43785906e+03 | 2.38438200e+03 -6.59388988e+03 5.43785906e+03 44 -5.96094779e+02 -1.17828970e+03 -1.12615647e+03 | -5.96094779e+02 -1.17828970e+03 -1.12615647e+03 45 8.16288144e+02 1.01742861e+03 1.24994803e+03 | 8.16288144e+02 1.01742861e+03 1.24994803e+03 46 1.65595168e+05 2.62010866e+05 -3.21296859e+05 | 1.65595168e+05 2.62010866e+05 -3.21296859e+05 47 1.73722878e+03 2.78676554e+02 3.04402438e+03 | 1.73722878e+03 2.78676554e+02 3.04402438e+03 48 -2.03721486e+04 -3.31395027e+04 -1.28461732e+04 | -2.03721486e+04 -3.31395027e+04 -1.28461732e+04 49 2.20955342e+04 2.62226955e+04 6.97267116e+03 | 2.20955342e+04 2.62226955e+04 6.97267116e+03 50 -2.39594262e+05 2.18415541e+05 2.76587332e+05 | -2.39594262e+05 2.18415541e+05 2.76587332e+05 51 -9.22553964e+03 2.11983005e+04 -1.27674958e+04 | -9.22553964e+03 2.11983005e+04 -1.27674958e+04 52 2.12847855e+05 9.85856084e+04 -3.76983249e+05 | 2.12847855e+05 9.85856084e+04 -3.76983249e+05 53 -8.25425742e+02 -2.12741119e+03 4.20667999e+03 | -8.25425742e+02 -2.12741119e+03 4.20667999e+03 54 -5.79853957e+03 1.45473365e+03 2.50132121e+03 | -5.79853957e+03 1.45473365e+03 2.50132121e+03 55 2.82616528e+03 4.72205117e+03 4.21470567e+03 | 2.82616528e+03 4.72205117e+03 4.21470567e+03 56 -4.26918459e+05 -3.37036929e+05 -1.18180312e+05 | -4.26918459e+05 -3.37036929e+05 -1.18180312e+05 57 9.82077190e+04 6.38880160e+04 2.42101154e+05 | 9.82077190e+04 6.38880160e+04 2.42101154e+05 58 3.28979268e+05 2.82962982e+05 -1.25889022e+05 | 3.28979268e+05 2.82962982e+05 -1.25889022e+05 59 3.60575429e+03 2.99417292e+03 1.12977824e+03 | 3.60575429e+03 2.99417292e+03 1.12977824e+03 60 5.89099700e+02 1.41721500e+03 -2.12302925e+03 | 5.89099700e+02 1.41721500e+03 -2.12302925e+03 61 1.67995548e+03 1.06216050e+03 1.17705935e+03 | 1.67995548e+03 1.06216050e+03 1.17705935e+03 62 1.08257753e+04 -1.36642481e+04 1.25410673e+04 | 1.08257753e+04 -1.36642481e+04 1.25410673e+04 63 8.22784227e+00 1.01304338e+01 9.50300956e+00 | 8.22784227e+00 1.01304338e+01 9.50300956e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [39, 41, 62, 42, 32, 26, 40, 63, 33, 48, 20, 16, 37, 54, 36, 44, 11, 38, 28, 24, 10, 56, 46, 50, 19, 53, 5, 55, 18, 47, 59, 34, 4, 8, 31, 51, 14, 12, 17, 0, 6, 1, 3, 49, 15, 61, 22, 29, 9, 43, 23, 35, 58, 25, 13, 27, 21, 60, 52, 30, 57, 45, 2, 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)) = 7573570.99461 V(r_1,...,r_N) = 7573570.99461 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.25891413e+02 -1.91143425e+02 -2.24484831e+01 | -1.25891413e+02 -1.91143425e+02 -2.24484831e+01 1 -3.93616098e+03 -4.18038675e+03 3.52714031e+03 | -3.93616098e+03 -4.18038675e+03 3.52714031e+03 2 3.60014764e+03 4.02740961e+03 -4.51630605e+03 | 3.60014764e+03 4.02740961e+03 -4.51630605e+03 3 -1.86679884e+06 7.52445379e+05 -4.08389225e+06 | -1.86679884e+06 7.52445379e+05 -4.08389225e+06 4 1.11126643e+02 -3.85822998e+02 -2.70287067e+02 | 1.11126643e+02 -3.85822998e+02 -2.70287067e+02 5 1.06575928e+07 -2.22678679e+07 -3.18029804e+07 | 1.06575928e+07 -2.22678679e+07 -3.18029804e+07 6 -5.00931566e+03 -3.86648742e+03 -4.17910910e+03 | -5.00931566e+03 -3.86648742e+03 -4.17910910e+03 7 1.52337316e+05 -5.94747442e+04 -2.67140346e+05 | 1.52337316e+05 -5.94747442e+04 -2.67140346e+05 8 -8.93181352e+02 -1.81364635e+03 -1.76310545e+03 | -8.93181352e+02 -1.81364635e+03 -1.76310545e+03 9 -1.25165799e+04 1.01777019e+04 -5.19426556e+03 | -1.25165799e+04 1.01777019e+04 -5.19426556e+03 10 -3.16246616e+03 4.53002139e+02 -1.36838430e+04 | -3.16246616e+03 4.53002139e+02 -1.36838430e+04 11 6.69885072e+03 4.90265389e+03 8.38647793e+03 | 6.69885072e+03 4.90265389e+03 8.38647793e+03 12 9.88031027e+03 -1.43008391e+04 1.17411248e+04 | 9.88031027e+03 -1.43008391e+04 1.17411248e+04 13 2.55750610e+03 -3.61068573e+02 -8.48828955e+02 | 2.55750610e+03 -3.61068573e+02 -8.48828955e+02 14 1.85983980e+06 -7.57122224e+05 4.09383900e+06 | 1.85983980e+06 -7.57122224e+05 4.09383900e+06 15 -3.24391236e+03 1.08521903e+04 -1.45122397e+04 | -3.24391236e+03 1.08521903e+04 -1.45122397e+04 16 -4.59921862e+04 -5.15060563e+05 -3.60657273e+05 | -4.59921862e+04 -5.15060563e+05 -3.60657273e+05 17 4.59196618e+04 5.02931641e+05 3.59552407e+05 | 4.59196618e+04 5.02931641e+05 3.59552407e+05 18 3.32955733e+03 1.26310724e+03 -5.79241756e+03 | 3.32955733e+03 1.26310724e+03 -5.79241756e+03 19 -1.80468408e+04 1.30805666e+04 -1.79086936e+04 | -1.80468408e+04 1.30805666e+04 -1.79086936e+04 20 -1.00977542e+06 -9.41291206e+05 -5.77187536e+05 | -1.00977542e+06 -9.41291206e+05 -5.77187536e+05 21 1.00914393e+06 9.38491204e+05 5.77530936e+05 | 1.00914393e+06 9.38491204e+05 5.77530936e+05 22 -5.31765562e+03 9.04968317e+03 5.12812723e+03 | -5.31765562e+03 9.04968317e+03 5.12812723e+03 23 -4.87726020e+04 5.13004408e+04 -1.34460644e+04 | -4.87726020e+04 5.13004408e+04 -1.34460644e+04 24 5.28988107e+03 4.62052201e+03 -1.15438184e+04 | 5.28988107e+03 4.62052201e+03 -1.15438184e+04 25 -1.40027977e+03 -1.09007346e+03 3.25112605e+02 | -1.40027977e+03 -1.09007346e+03 3.25112605e+02 26 2.64506519e+02 3.46035796e+02 -2.04995460e+03 | 2.64506519e+02 3.46035796e+02 -2.04995460e+03 27 1.23985689e+03 9.96353326e+02 1.18127731e+03 | 1.23985689e+03 9.96353326e+02 1.18127731e+03 28 -5.22148338e+03 -7.87545176e+03 -6.01395323e+03 | -5.22148338e+03 -7.87545176e+03 -6.01395323e+03 29 7.40062903e+04 9.39605127e+03 -1.18797857e+05 | 7.40062903e+04 9.39605127e+03 -1.18797857e+05 30 2.09432659e+04 -8.93585917e+03 1.86056272e+04 | 2.09432659e+04 -8.93585917e+03 1.86056272e+04 31 -7.22142853e+02 1.31690821e+03 -5.22787537e+02 | -7.22142853e+02 1.31690821e+03 -5.22787537e+02 32 -5.31600119e+02 -8.23555833e+02 -5.80364278e+02 | -5.31600119e+02 -8.23555833e+02 -5.80364278e+02 33 -7.48341599e+04 -3.08864726e+04 5.02979964e+04 | -7.48341599e+04 -3.08864726e+04 5.02979964e+04 34 -1.05831309e+07 2.23013595e+07 3.17521845e+07 | -1.05831309e+07 2.23013595e+07 3.17521845e+07 35 3.17387448e+04 -4.05563013e+04 -2.71678545e+03 | 3.17387448e+04 -4.05563013e+04 -2.71678545e+03 36 -4.64210423e+03 -5.57626624e+03 -3.75362839e+03 | -4.64210423e+03 -5.57626624e+03 -3.75362839e+03 37 5.18286592e+03 3.66293927e+03 4.98344531e+03 | 5.18286592e+03 3.66293927e+03 4.98344531e+03 38 -1.65818286e+05 -2.39242862e+05 -1.38732720e+05 | -1.65818286e+05 -2.39242862e+05 -1.38732720e+05 39 1.65674932e+05 2.39261095e+05 1.38936516e+05 | 1.65674932e+05 2.39261095e+05 1.38936516e+05 40 -5.38041917e+06 -1.98559029e+07 -2.88907871e+07 | -5.38041917e+06 -1.98559029e+07 -2.88907871e+07 41 5.37855868e+06 1.98546135e+07 2.88912324e+07 | 5.37855868e+06 1.98546135e+07 2.88912324e+07 42 7.19532031e+03 -1.21776619e+04 1.34013489e+04 | 7.19532031e+03 -1.21776619e+04 1.34013489e+04 43 9.50286175e+02 -6.60936717e+02 -1.43261234e+03 | 9.50286175e+02 -6.60936717e+02 -1.43261234e+03 44 -4.52411971e+04 -1.73964558e+04 -4.65003799e+04 | -4.52411971e+04 -1.73964558e+04 -4.65003799e+04 45 4.58942743e+04 1.72941481e+04 4.69590006e+04 | 4.58942743e+04 1.72941481e+04 4.69590006e+04 46 -4.24881291e+04 -3.21711830e+04 -1.46825672e+04 | -4.24881291e+04 -3.21711830e+04 -1.46825672e+04 47 1.56954336e+04 1.32461946e+04 3.47660599e+04 | 1.56954336e+04 1.32461946e+04 3.47660599e+04 48 -1.47873675e+05 6.34124450e+04 2.71732500e+05 | -1.47873675e+05 6.34124450e+04 2.71732500e+05 49 -1.44061329e+04 2.29024065e+04 -2.40941362e+04 | -1.44061329e+04 2.29024065e+04 -2.40941362e+04 50 4.95271941e+04 -4.75615618e+04 1.08045107e+04 | 4.95271941e+04 -4.75615618e+04 1.08045107e+04 51 -4.21488306e+04 1.77839147e+04 -1.79628970e+04 | -4.21488306e+04 1.77839147e+04 -1.79628970e+04 52 -1.95251159e+04 1.46586335e+04 2.85455986e+04 | -1.95251159e+04 1.46586335e+04 2.85455986e+04 53 2.06121107e+01 6.64870921e+01 5.73451473e+02 | 2.06121107e+01 6.64870921e+01 5.73451473e+02 54 -9.48826840e+02 -1.90614777e+02 -1.29196765e+03 | -9.48826840e+02 -1.90614777e+02 -1.29196765e+03 55 4.54355139e+02 4.67772423e+02 1.66889914e+03 | 4.54355139e+02 4.67772423e+02 1.66889914e+03 56 -2.25719992e+03 2.61310236e+03 2.72145197e+03 | -2.25719992e+03 2.61310236e+03 2.72145197e+03 57 7.06064480e+03 -1.49386381e+04 1.33222086e+04 | 7.06064480e+03 -1.49386381e+04 1.33222086e+04 58 -5.84655022e+04 -3.59593406e+02 1.08406430e+05 | -5.84655022e+04 -3.59593406e+02 1.08406430e+05 59 5.23207227e+02 5.70958153e+02 3.73253051e+02 | 5.23207227e+02 5.70958153e+02 3.73253051e+02 60 2.65651560e+04 1.86574949e+04 -1.79027216e+04 | 2.65651560e+04 1.86574949e+04 -1.79027216e+04 61 2.85303326e+02 4.29056252e+02 2.39538078e+02 | 2.85303326e+02 4.29056252e+02 2.39538078e+02 62 2.36115770e+04 -6.02530098e+03 2.04301915e+04 | 2.36115770e+04 -6.02530098e+03 2.04301915e+04 63 1.97238687e+03 1.63724029e+03 1.96517261e+03 | 1.97238687e+03 1.63724029e+03 1.96517261e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [23, 45, 11, 5, 46, 3, 28, 51, 63, 26, 61, 2, 14, 27, 12, 25, 40, 44, 30, 34, 43, 36, 60, 0, 35, 15, 9, 13, 6, 37, 18, 55, 49, 47, 19, 24, 21, 29, 53, 48, 16, 62, 54, 20, 17, 1, 4, 33, 39, 32, 52, 7, 50, 38, 42, 31, 57, 56, 59, 58, 22, 10, 41, 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)) = 1108627.4043 V(r_1,...,r_N) = 1108627.4043 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.76707947e+01 -1.10043738e+02 -8.83561215e+01 | -8.76707947e+01 -1.10043738e+02 -8.83561215e+01 1 8.52102599e+02 -2.09787437e+03 -2.45110934e+03 | 8.52102599e+02 -2.09787437e+03 -2.45110934e+03 2 -5.31951837e+01 -3.02270470e+02 -1.39321626e+03 | -5.31951837e+01 -3.02270470e+02 -1.39321626e+03 3 -1.55728631e+04 -2.68174301e+04 1.65922945e+04 | -1.55728631e+04 -2.68174301e+04 1.65922945e+04 4 -2.96054153e+02 -2.94949325e+02 -2.92591898e+02 | -2.96054153e+02 -2.94949325e+02 -2.92591898e+02 5 -2.51325831e+04 1.62158703e+04 -2.81921521e+04 | -2.51325831e+04 1.62158703e+04 -2.81921521e+04 6 -1.96177365e+03 1.12722959e+03 2.74129356e+03 | -1.96177365e+03 1.12722959e+03 2.74129356e+03 7 -1.15011070e+03 1.71062901e+03 -8.73287610e+02 | -1.15011070e+03 1.71062901e+03 -8.73287610e+02 8 -8.67676173e+01 -1.06110006e+02 -1.52193928e+02 | -8.67676173e+01 -1.06110006e+02 -1.52193928e+02 9 6.94784594e+02 -1.67899935e+03 1.77783931e+02 | 6.94784594e+02 -1.67899935e+03 1.77783931e+02 10 -3.27606279e+05 -2.76941170e+05 -5.59463303e+05 | -3.27606279e+05 -2.76941170e+05 -5.59463303e+05 11 3.28317826e+05 2.75085515e+05 5.57580538e+05 | 3.28317826e+05 2.75085515e+05 5.57580538e+05 12 1.55406546e+02 -2.29849752e+02 6.01878154e+01 | 1.55406546e+02 -2.29849752e+02 6.01878154e+01 13 2.37075785e+02 -2.98233204e+02 -3.30580754e+01 | 2.37075785e+02 -2.98233204e+02 -3.30580754e+01 14 -6.80037399e+02 1.79203117e+03 -7.38745526e+01 | -6.80037399e+02 1.79203117e+03 -7.38745526e+01 15 -6.02562233e+04 -5.46112222e+04 6.65296020e+04 | -6.02562233e+04 -5.46112222e+04 6.65296020e+04 16 -4.39699841e+02 -7.41433693e+02 -1.32662161e+03 | -4.39699841e+02 -7.41433693e+02 -1.32662161e+03 17 -1.30491603e+03 1.52708283e+03 8.75219121e+02 | -1.30491603e+03 1.52708283e+03 8.75219121e+02 18 -2.27020459e+02 -1.20801865e+02 -5.74895979e+02 | -2.27020459e+02 -1.20801865e+02 -5.74895979e+02 19 -3.98581903e+03 1.21012569e+04 -1.24208283e+04 | -3.98581903e+03 1.21012569e+04 -1.24208283e+04 20 -2.15279446e+02 7.19236953e+02 2.69556431e+03 | -2.15279446e+02 7.19236953e+02 2.69556431e+03 21 -4.38145089e+02 8.10146008e+01 -1.89381989e+02 | -4.38145089e+02 8.10146008e+01 -1.89381989e+02 22 -9.11495145e+03 -1.95127533e+03 -1.98544932e+03 | -9.11495145e+03 -1.95127533e+03 -1.98544932e+03 23 9.07012022e+03 1.99968110e+03 2.04200223e+03 | 9.07012022e+03 1.99968110e+03 2.04200223e+03 24 1.80284092e+04 2.60640909e+04 -1.80983991e+04 | 1.80284092e+04 2.60640909e+04 -1.80983991e+04 25 -1.34631667e+04 -1.75832198e+04 2.37302219e+04 | -1.34631667e+04 -1.75832198e+04 2.37302219e+04 26 1.33631131e+04 1.75978469e+04 -2.38264644e+04 | 1.33631131e+04 1.75978469e+04 -2.38264644e+04 27 1.21855621e+02 3.95304959e+01 -2.62145767e+01 | 1.21855621e+02 3.95304959e+01 -2.62145767e+01 28 5.94146168e+04 5.69187503e+04 -6.50697098e+04 | 5.94146168e+04 5.69187503e+04 -6.50697098e+04 29 5.03381346e+01 1.84136564e+01 1.61429169e+01 | 5.03381346e+01 1.84136564e+01 1.61429169e+01 30 4.50784448e+03 -1.16597178e+04 1.27619569e+04 | 4.50784448e+03 -1.16597178e+04 1.27619569e+04 31 -2.96815407e+01 7.08753989e+02 -9.32891127e+02 | -2.96815407e+01 7.08753989e+02 -9.32891127e+02 32 -1.06134281e+04 -1.05215398e+04 -1.52493403e+04 | -1.06134281e+04 -1.05215398e+04 -1.52493403e+04 33 -2.62521936e+02 2.52908850e+04 -3.50019226e+03 | -2.62521936e+02 2.52908850e+04 -3.50019226e+03 34 1.49132638e+03 -1.30687723e+03 1.30858745e+03 | 1.49132638e+03 -1.30687723e+03 1.30858745e+03 35 3.24012160e+04 -1.97559867e+04 -2.42297475e+04 | 3.24012160e+04 -1.97559867e+04 -2.42297475e+04 36 1.08297827e+04 -1.48467514e+04 1.87882326e+04 | 1.08297827e+04 -1.48467514e+04 1.87882326e+04 37 3.14038860e+02 -2.02699437e+03 1.68860156e+03 | 3.14038860e+02 -2.02699437e+03 1.68860156e+03 38 -2.93377681e+03 -3.92320453e+03 -5.68199553e+03 | -2.93377681e+03 -3.92320453e+03 -5.68199553e+03 39 2.87872373e+03 3.86761665e+03 5.72534790e+03 | 2.87872373e+03 3.86761665e+03 5.72534790e+03 40 2.26111970e+04 -1.87366029e+04 2.26536037e+04 | 2.26111970e+04 -1.87366029e+04 2.26536037e+04 41 2.99104048e+03 2.64656178e+03 5.65936129e+03 | 2.99104048e+03 2.64656178e+03 5.65936129e+03 42 -7.77473929e+01 -2.13905630e+02 4.33746950e+02 | -7.77473929e+01 -2.13905630e+02 4.33746950e+02 43 2.16677354e+03 -1.22633221e+03 -2.37090030e+03 | 2.16677354e+03 -1.22633221e+03 -2.37090030e+03 44 -2.33116883e+03 -3.40722415e+03 -2.40490948e+03 | -2.33116883e+03 -3.40722415e+03 -2.40490948e+03 45 2.33630355e+03 3.40405994e+03 2.40830895e+03 | 2.33630355e+03 3.40405994e+03 2.40830895e+03 46 -7.20440522e+03 -6.10606785e+03 -3.90891125e+03 | -7.20440522e+03 -6.10606785e+03 -3.90891125e+03 47 7.06499099e+03 7.39392531e+03 3.14102099e+03 | 7.06499099e+03 7.39392531e+03 3.14102099e+03 48 -6.31548281e+01 4.14693701e+01 -7.37340205e+01 | -6.31548281e+01 4.14693701e+01 -7.37340205e+01 49 -1.18162803e+03 5.75645565e+02 -2.97526521e+02 | -1.18162803e+03 5.75645565e+02 -2.97526521e+02 50 -1.61867954e+06 -1.67337157e+06 -2.24385246e+06 | -1.61867954e+06 -1.67337157e+06 -2.24385246e+06 51 1.61763718e+06 1.67396865e+06 2.24302800e+06 | 1.61763718e+06 1.67396865e+06 2.24302800e+06 52 -3.13323332e+04 -1.33080922e+03 -3.68959627e+03 | -3.13323332e+04 -1.33080922e+03 -3.68959627e+03 53 -4.77702962e+02 2.10986245e+04 2.77741325e+04 | -4.77702962e+02 2.10986245e+04 2.77741325e+04 54 -2.97730967e+06 -3.48514665e+06 -4.99639775e+06 | -2.97730967e+06 -3.48514665e+06 -4.99639775e+06 55 2.97730329e+06 3.48517884e+06 4.99641532e+06 | 2.97730329e+06 3.48517884e+06 4.99641532e+06 56 -2.85634622e+05 -3.80915518e+05 -6.98306946e+05 | -2.85634622e+05 -3.80915518e+05 -6.98306946e+05 57 2.86389706e+05 3.81022125e+05 6.98163083e+05 | 2.86389706e+05 3.81022125e+05 6.98163083e+05 58 -1.77986545e+03 -1.59606181e+03 -6.62949193e+02 | -1.77986545e+03 -1.59606181e+03 -6.62949193e+02 59 1.80000896e+03 9.79957518e+02 1.61405035e+03 | 1.80000896e+03 9.79957518e+02 1.61405035e+03 60 -5.07965557e+03 -1.51230637e+03 -1.91963366e+03 | -5.07965557e+03 -1.51230637e+03 -1.91963366e+03 61 3.11971054e+03 2.77667528e+03 4.41851286e+03 | 3.11971054e+03 2.77667528e+03 4.41851286e+03 62 -3.05982771e+03 -2.13776806e+03 -4.13541636e+02 | -3.05982771e+03 -2.13776806e+03 -4.13541636e+02 63 3.97450575e+03 1.67481153e+03 1.40142645e+03 | 3.97450575e+03 1.67481153e+03 1.40142645e+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 = [19, 17, 37, 18, 40, 48, 36, 39, 9, 8, 34, 44, 52, 50, 53, 23, 55, 1, 3, 0, 63, 42, 60, 15, 59, 28, 43, 33, 25, 38, 54, 56, 58, 27, 10, 41, 6, 2, 29, 7, 4, 35, 21, 26, 11, 62, 47, 46, 5, 51, 13, 49, 12, 14, 30, 16, 31, 61, 32, 24, 22, 57, 45, 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)) = 4931842.52841 V(r_1,...,r_N) = 4931842.52841 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.03797848e+03 -1.44010514e+03 -3.57731524e+02 | -1.03797848e+03 -1.44010514e+03 -3.57731524e+02 1 -8.97031655e+06 -3.62722161e+06 4.41495378e+06 | -8.97031655e+06 -3.62722161e+06 4.41495378e+06 2 8.97117494e+06 3.62841619e+06 -4.41491197e+06 | 8.97117494e+06 3.62841619e+06 -4.41491197e+06 3 1.17601252e+02 -1.51922972e+03 2.72193838e+02 | 1.17601252e+02 -1.51922972e+03 2.72193838e+02 4 -6.03139025e+01 -2.08720246e+02 -9.21141566e+01 | -6.03139025e+01 -2.08720246e+02 -9.21141566e+01 5 4.05685162e+06 -1.88829901e+06 -3.39565814e+06 | 4.05685162e+06 -1.88829901e+06 -3.39565814e+06 6 -2.93477542e+02 -6.08874120e+01 -3.71457260e+01 | -2.93477542e+02 -6.08874120e+01 -3.71457260e+01 7 -8.00763767e+02 -2.46993622e+02 -4.65741660e+02 | -8.00763767e+02 -2.46993622e+02 -4.65741660e+02 8 -2.04785361e+07 -1.75854088e+07 -5.77336482e+06 | -2.04785361e+07 -1.75854088e+07 -5.77336482e+06 9 2.04558200e+07 1.75743969e+07 5.77341875e+06 | 2.04558200e+07 1.75743969e+07 5.77341875e+06 10 2.26685784e+04 1.08138975e+04 -4.14920029e+02 | 2.26685784e+04 1.08138975e+04 -4.14920029e+02 11 2.90833850e+03 -3.03517147e+03 -6.42197137e+03 | 2.90833850e+03 -3.03517147e+03 -6.42197137e+03 12 -3.53824023e+03 -4.41724632e+03 -8.91163389e+03 | -3.53824023e+03 -4.41724632e+03 -8.91163389e+03 13 5.58137342e+03 1.34319196e+03 6.58593358e+03 | 5.58137342e+03 1.34319196e+03 6.58593358e+03 14 2.37692068e+03 -1.82340214e+02 -6.48036524e+03 | 2.37692068e+03 -1.82340214e+02 -6.48036524e+03 15 -6.48248488e+05 -1.56399712e+05 4.60477636e+05 | -6.48248488e+05 -1.56399712e+05 4.60477636e+05 16 -1.88765689e+02 -2.16187350e+02 -2.49662865e+02 | -1.88765689e+02 -2.16187350e+02 -2.49662865e+02 17 2.29754990e+04 -4.44603467e+04 -4.73096420e+04 | 2.29754990e+04 -4.44603467e+04 -4.73096420e+04 18 -4.58277454e+03 -1.14296998e+02 -2.52015125e+03 | -4.58277454e+03 -1.14296998e+02 -2.52015125e+03 19 4.68940040e+03 1.28390643e+03 1.25419840e+03 | 4.68940040e+03 1.28390643e+03 1.25419840e+03 20 9.23875613e+03 -5.49599219e+03 6.38994456e+03 | 9.23875613e+03 -5.49599219e+03 6.38994456e+03 21 -5.17882281e+03 1.05307537e+04 -1.03246645e+04 | -5.17882281e+03 1.05307537e+04 -1.03246645e+04 22 -6.11630147e+04 2.91212909e+04 1.40923237e+04 | -6.11630147e+04 2.91212909e+04 1.40923237e+04 23 -1.06466061e+06 1.27795303e+06 -2.53084452e+06 | -1.06466061e+06 1.27795303e+06 -2.53084452e+06 24 5.52938889e+02 1.47331164e+03 -1.45940662e+03 | 5.52938889e+02 1.47331164e+03 -1.45940662e+03 25 1.41756193e+02 -8.90028602e+02 -1.20075190e+03 | 1.41756193e+02 -8.90028602e+02 -1.20075190e+03 26 -9.81983011e+05 -9.90507056e+05 -1.07476121e+06 | -9.81983011e+05 -9.90507056e+05 -1.07476121e+06 27 9.82279540e+05 9.90919682e+05 1.07443623e+06 | 9.82279540e+05 9.90919682e+05 1.07443623e+06 28 6.45473971e+05 1.50360590e+05 -4.54831324e+05 | 6.45473971e+05 1.50360590e+05 -4.54831324e+05 29 1.34283149e+03 8.08389575e+03 -7.53573034e+03 | 1.34283149e+03 8.08389575e+03 -7.53573034e+03 30 -1.07793014e+04 -4.49060980e+04 -2.13410299e+04 | -1.07793014e+04 -4.49060980e+04 -2.13410299e+04 31 1.03753953e+04 4.60760325e+04 2.20242312e+04 | 1.03753953e+04 4.60760325e+04 2.20242312e+04 32 -1.69064770e+04 -1.02064612e+04 -8.01696829e+03 | -1.69064770e+04 -1.02064612e+04 -8.01696829e+03 33 -5.26729652e+04 1.17109858e+05 -1.38707808e+05 | -5.26729652e+04 1.17109858e+05 -1.38707808e+05 34 -4.07671452e+06 1.87799642e+06 3.38516268e+06 | -4.07671452e+06 1.87799642e+06 3.38516268e+06 35 -3.03324254e+04 1.76816778e+04 -4.43816655e+04 | -3.03324254e+04 1.76816778e+04 -4.43816655e+04 36 7.09340288e+04 -1.13174059e+05 1.43442831e+05 | 7.09340288e+04 -1.13174059e+05 1.43442831e+05 37 -6.43559196e+01 -1.24901207e+02 1.39302714e+02 | -6.43559196e+01 -1.24901207e+02 1.39302714e+02 38 -1.87426458e+03 5.81875855e+03 3.11002859e+03 | -1.87426458e+03 5.81875855e+03 3.11002859e+03 39 -3.93238228e+02 -3.55889401e+02 1.10213290e+03 | -3.93238228e+02 -3.55889401e+02 1.10213290e+03 40 -3.47880216e+02 -2.39783744e+03 -7.45188353e+02 | -3.47880216e+02 -2.39783744e+03 -7.45188353e+02 41 -5.26312336e+05 -3.31650192e+05 2.16612641e+05 | -5.26312336e+05 -3.31650192e+05 2.16612641e+05 42 5.24578822e+05 3.35006656e+05 -2.15532984e+05 | 5.24578822e+05 3.35006656e+05 -2.15532984e+05 43 1.31292748e+04 -3.26498254e+04 -2.21521678e+04 | 1.31292748e+04 -3.26498254e+04 -2.21521678e+04 44 -2.47394720e+03 -5.80656568e+02 -7.21965026e+00 | -2.47394720e+03 -5.80656568e+02 -7.21965026e+00 45 3.16254789e+03 1.23090583e+02 1.59742004e+03 | 3.16254789e+03 1.23090583e+02 1.59742004e+03 46 4.52346938e+04 -2.90302095e+04 6.93780885e+04 | 4.52346938e+04 -2.90302095e+04 6.93780885e+04 47 -1.25590486e+03 -5.53543634e+02 1.24882409e+03 | -1.25590486e+03 -5.53543634e+02 1.24882409e+03 48 -2.83713573e+02 -2.45261004e+01 2.21585152e-01 | -2.83713573e+02 -2.45261004e+01 2.21585152e-01 49 -2.55682884e+03 -8.72071279e+03 -1.42759944e+04 | -2.55682884e+03 -8.72071279e+03 -1.42759944e+04 50 1.09076712e+06 -1.25766081e+06 2.55646648e+06 | 1.09076712e+06 -1.25766081e+06 2.55646648e+06 51 1.21318917e+03 1.59416683e+03 1.66075993e+03 | 1.21318917e+03 1.59416683e+03 1.66075993e+03 52 -4.90175655e+02 5.52689166e+02 2.10651942e+02 | -4.90175655e+02 5.52689166e+02 2.10651942e+02 53 1.37797259e+03 -8.71178805e+02 1.02644827e+03 | 1.37797259e+03 -8.71178805e+02 1.02644827e+03 54 -4.33004678e+04 1.02070103e+03 -4.80067413e+02 | -4.33004678e+04 1.02070103e+03 -4.80067413e+02 55 4.40588962e+04 9.05944625e+03 1.48004392e+04 | 4.40588962e+04 9.05944625e+03 1.48004392e+04 56 9.43047710e+03 1.11532926e+04 3.24210275e+03 | 9.43047710e+03 1.11532926e+04 3.24210275e+03 57 -4.66510843e+04 -6.08680097e+03 3.69365000e+03 | -4.66510843e+04 -6.08680097e+03 3.69365000e+03 58 4.52827237e+04 5.66530851e+03 4.33408651e+03 | 4.52827237e+04 5.66530851e+03 4.33408651e+03 59 1.26282430e+03 1.63355638e+03 8.45689446e+02 | 1.26282430e+03 1.63355638e+03 8.45689446e+02 60 -5.11259556e+04 -3.34788984e+04 -6.28884780e+04 | -5.11259556e+04 -3.34788984e+04 -6.28884780e+04 61 3.98886915e+04 6.72258037e+04 8.44860468e+04 | 3.98886915e+04 6.72258037e+04 8.44860468e+04 62 -2.54882672e+04 -2.64597718e+04 -1.73384950e+04 | -2.54882672e+04 -2.64597718e+04 -1.73384950e+04 63 2.57223295e+04 2.66419657e+04 1.75559422e+04 | 2.57223295e+04 2.66419657e+04 1.75559422e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [7, 49, 8, 11, 47, 30, 57, 0, 2, 32, 37, 3, 26, 62, 54, 28, 41, 48, 24, 39, 59, 23, 52, 21, 18, 46, 12, 44, 15, 31, 5, 29, 9, 35, 50, 33, 58, 10, 60, 19, 51, 16, 55, 61, 27, 63, 25, 4, 17, 1, 34, 40, 22, 56, 14, 42, 53, 6, 36, 20, 38, 43, 13, 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)) = -10.8677566748 V(r_1,...,r_N) = -10.8677566748 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 9.79981368e-01 6.94350265e-01 1.22963073e+00 | 9.79981368e-01 6.94350265e-01 1.22963073e+00 1 -9.60233494e-01 -1.55695070e-01 -7.82915474e-01 | -9.60233494e-01 -1.55695070e-01 -7.82915474e-01 2 -6.15891401e-02 -4.00922846e-02 1.08592552e-01 | -6.15891401e-02 -4.00922846e-02 1.08592552e-01 3 5.77122154e-01 -4.37022992e-01 1.87227079e-01 | 5.77122154e-01 -4.37022992e-01 1.87227079e-01 4 -9.95637134e-02 2.59802536e-01 -6.16616462e-02 | -9.95637134e-02 2.59802536e-01 -6.16616462e-02 5 -3.64754294e-01 4.13939034e-01 4.02114322e-01 | -3.64754294e-01 4.13939034e-01 4.02114322e-01 6 3.24557950e-01 -5.32609521e-01 -2.82282874e-01 | 3.24557950e-01 -5.32609521e-01 -2.82282874e-01 7 4.44824854e-01 -2.81180775e-01 2.54583656e-01 | 4.44824854e-01 -2.81180775e-01 2.54583656e-01 8 4.44474290e-01 5.10067639e-01 4.19881343e-01 | 4.44474290e-01 5.10067639e-01 4.19881343e-01 9 3.29145513e-01 -3.73963429e-01 1.94029494e-01 | 3.29145513e-01 -3.73963429e-01 1.94029494e-01 10 -9.80191692e-02 -1.06917085e-01 1.54245098e-01 | -9.80191692e-02 -1.06917085e-01 1.54245098e-01 11 -1.33189898e-01 2.64167805e-02 7.68157133e-02 | -1.33189898e-01 2.64167805e-02 7.68157133e-02 12 -6.97877898e-01 1.35783563e-01 -6.46125281e-01 | -6.97877898e-01 1.35783563e-01 -6.46125281e-01 13 -1.14280479e-01 2.20714189e-02 4.67013684e-02 | -1.14280479e-01 2.20714189e-02 4.67013684e-02 14 -7.76767796e-01 5.65922343e-01 -7.36078138e-03 | -7.76767796e-01 5.65922343e-01 -7.36078138e-03 15 2.17209629e+00 1.96805594e+00 -1.31152108e+00 | 2.17209629e+00 1.96805594e+00 -1.31152108e+00 16 4.62126200e-02 -4.68792958e-03 4.62492771e-02 | 4.62126200e-02 -4.68792958e-03 4.62492771e-02 17 6.36934640e-01 -5.35215704e-01 1.98077743e-01 | 6.36934640e-01 -5.35215704e-01 1.98077743e-01 18 1.04731120e-01 2.98859250e-02 1.20773755e-01 | 1.04731120e-01 2.98859250e-02 1.20773755e-01 19 -1.20878276e-03 -1.40226470e-01 2.43195401e-02 | -1.20878276e-03 -1.40226470e-01 2.43195401e-02 20 -4.19894680e-01 4.52189267e-01 -7.15268771e-02 | -4.19894680e-01 4.52189267e-01 -7.15268771e-02 21 4.10906052e-01 -5.87198233e-01 7.53861871e-01 | 4.10906052e-01 -5.87198233e-01 7.53861871e-01 22 7.80263040e-01 4.58097236e-01 1.87543646e-01 | 7.80263040e-01 4.58097236e-01 1.87543646e-01 23 -6.97272032e-01 -6.15262994e-01 -2.77989123e-01 | -6.97272032e-01 -6.15262994e-01 -2.77989123e-01 24 1.95323490e-03 -7.31480708e-03 1.02602756e-01 | 1.95323490e-03 -7.31480708e-03 1.02602756e-01 25 3.02194958e-02 -1.05538971e-01 3.12273228e-01 | 3.02194958e-02 -1.05538971e-01 3.12273228e-01 26 -2.07897337e-02 -8.59820899e-03 8.31587179e-02 | -2.07897337e-02 -8.59820899e-03 8.31587179e-02 27 -6.11721912e-02 -1.46684239e-01 6.35786417e-02 | -6.11721912e-02 -1.46684239e-01 6.35786417e-02 28 -2.28262695e+00 -1.55627669e+00 1.02466562e+00 | -2.28262695e+00 -1.55627669e+00 1.02466562e+00 29 -3.61391216e-01 2.63649785e-01 2.42990996e-01 | -3.61391216e-01 2.63649785e-01 2.42990996e-01 30 5.51335997e-02 -1.63607743e-01 -1.11032636e-01 | 5.51335997e-02 -1.63607743e-01 -1.11032636e-01 31 8.41985987e-02 -1.20783476e-01 -5.03346129e-03 | 8.41985987e-02 -1.20783476e-01 -5.03346129e-03 32 5.38398625e-02 6.81551199e-02 4.59585590e-02 | 5.38398625e-02 6.81551199e-02 4.59585590e-02 33 2.49066542e-02 -3.95962980e-02 1.02731165e-02 | 2.49066542e-02 -3.95962980e-02 1.02731165e-02 34 -1.62300871e-01 -4.53724705e-02 -8.34306623e-01 | -1.62300871e-01 -4.53724705e-02 -8.34306623e-01 35 -1.80238470e+00 7.99975458e-01 7.66421080e-01 | -1.80238470e+00 7.99975458e-01 7.66421080e-01 36 -4.74047056e-02 1.06135833e-01 -6.96905662e-02 | -4.74047056e-02 1.06135833e-01 -6.96905662e-02 37 1.27330231e-01 1.36169291e-01 -1.99784037e-01 | 1.27330231e-01 1.36169291e-01 -1.99784037e-01 38 6.42188035e-01 2.25152616e-01 4.29399261e-01 | 6.42188035e-01 2.25152616e-01 4.29399261e-01 39 -5.27393753e-01 -2.39732180e-01 -5.73329684e-01 | -5.27393753e-01 -2.39732180e-01 -5.73329684e-01 40 2.01856894e-01 2.28044306e-01 1.60084123e-01 | 2.01856894e-01 2.28044306e-01 1.60084123e-01 41 1.39181486e+00 -1.66365357e-01 2.03824964e-01 | 1.39181486e+00 -1.66365357e-01 2.03824964e-01 42 -4.14081792e-01 -6.76277234e-01 6.01364275e-01 | -4.14081792e-01 -6.76277234e-01 6.01364275e-01 43 -1.63827868e-01 7.13918830e-02 8.94202361e-02 | -1.63827868e-01 7.13918830e-02 8.94202361e-02 44 -9.86171377e-01 9.87387044e-01 -6.90022617e-01 | -9.86171377e-01 9.87387044e-01 -6.90022617e-01 45 -2.37234423e-01 -8.26563558e-02 -1.83583175e-01 | -2.37234423e-01 -8.26563558e-02 -1.83583175e-01 46 1.18800318e-01 -1.93746424e-01 1.89551071e-01 | 1.18800318e-01 -1.93746424e-01 1.89551071e-01 47 -1.19542628e-01 -8.08836920e-02 -2.41557131e-01 | -1.19542628e-01 -8.08836920e-02 -2.41557131e-01 48 1.31208959e-01 -3.43558969e-02 1.47386280e-02 | 1.31208959e-01 -3.43558969e-02 1.47386280e-02 49 -8.46927676e-01 7.89207943e-01 6.41526146e-01 | -8.46927676e-01 7.89207943e-01 6.41526146e-01 50 -1.91846399e-01 -2.10341151e-01 1.95742378e-01 | -1.91846399e-01 -2.10341151e-01 1.95742378e-01 51 3.84071948e-01 -2.67421436e-01 1.91358683e-01 | 3.84071948e-01 -2.67421436e-01 1.91358683e-01 52 1.65477771e+00 -3.30758955e-01 -1.01677394e+00 | 1.65477771e+00 -3.30758955e-01 -1.01677394e+00 53 9.43851155e-03 1.48861294e-01 -2.01378019e-01 | 9.43851155e-03 1.48861294e-01 -2.01378019e-01 54 1.43816442e+00 -1.13173902e+00 -7.91832543e-01 | 1.43816442e+00 -1.13173902e+00 -7.91832543e-01 55 6.72459847e-03 -3.10009893e-02 -3.49931435e-02 | 6.72459847e-03 -3.10009893e-02 -3.49931435e-02 56 -5.28384894e-01 5.81861831e-01 -6.19419287e-01 | -5.28384894e-01 5.81861831e-01 -6.19419287e-01 57 -7.07894000e-02 1.62706070e-01 1.06157279e-01 | -7.07894000e-02 1.62706070e-01 1.06157279e-01 58 1.62143946e-01 -5.24007404e-02 -2.15008505e-01 | 1.62143946e-01 -5.24007404e-02 -2.15008505e-01 59 -1.10755280e-01 -2.15904312e-01 -2.12638563e-01 | -1.10755280e-01 -2.15904312e-01 -2.12638563e-01 60 7.40024533e-02 3.96429023e-02 2.08610155e-01 | 7.40024533e-02 3.96429023e-02 2.08610155e-01 61 -4.77470211e-02 -2.03485732e-01 -3.26464561e-01 | -4.77470211e-02 -2.03485732e-01 -3.26464561e-01 62 5.67803275e-01 -1.43221955e-01 1.13359109e+00 | 5.67803275e-01 -1.43221955e-01 1.13359109e+00 63 -1.00440326e+00 -8.07865011e-02 -1.45370657e+00 | -1.00440326e+00 -8.07865011e-02 -1.45370657e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [33, 39, 41, 51, 23, 59, 49, 26, 30, 52, 25, 19, 63, 47, 54, 62, 50, 43, 21, 11, 24, 18, 32, 4, 20, 10, 7, 40, 35, 34, 8, 56, 22, 0, 29, 28, 45, 55, 57, 1, 27, 2, 48, 17, 46, 36, 44, 13, 42, 6, 16, 3, 9, 58, 14, 37, 31, 38, 53, 5, 61, 60, 15, 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)) = 49484.1487589 V(r_1,...,r_N) = 49484.1487589 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.66051393e+02 -1.53635983e+02 -1.40012052e+02 | -1.66051393e+02 -1.53635983e+02 -1.40012052e+02 1 8.59541666e+01 1.98825155e+02 6.06998335e+01 | 8.59541666e+01 1.98825155e+02 6.06998335e+01 2 -9.62239656e+00 1.60193852e+01 -3.72350398e-01 | -9.62239656e+00 1.60193852e+01 -3.72350398e-01 3 5.53572515e+03 -2.52014566e+03 -2.02788451e+03 | 5.53572515e+03 -2.52014566e+03 -2.02788451e+03 4 8.39072553e+01 -3.87420138e+01 8.21399621e+01 | 8.39072553e+01 -3.87420138e+01 8.21399621e+01 5 4.22411149e+03 -1.43901288e+03 -1.47735018e+03 | 4.22411149e+03 -1.43901288e+03 -1.47735018e+03 6 -1.87677782e+01 -5.57420023e+00 -5.86256861e+00 | -1.87677782e+01 -5.57420023e+00 -5.86256861e+00 7 -9.53404526e+02 1.13546619e+03 -2.08480576e+03 | -9.53404526e+02 1.13546619e+03 -2.08480576e+03 8 8.57261125e+00 -1.47139733e+01 5.56971318e+00 | 8.57261125e+00 -1.47139733e+01 5.56971318e+00 9 -3.23952589e+02 8.44501277e+01 -2.01342713e+03 | -3.23952589e+02 8.44501277e+01 -2.01342713e+03 10 -8.61191264e+03 -1.26914308e+04 -3.56114286e+03 | -8.61191264e+03 -1.26914308e+04 -3.56114286e+03 11 8.61621164e+03 1.26894693e+04 3.55736599e+03 | 8.61621164e+03 1.26894693e+04 3.55736599e+03 12 1.76282163e+02 -1.39339298e+02 1.89334176e+03 | 1.76282163e+02 -1.39339298e+02 1.89334176e+03 13 1.40522606e+02 5.82040195e+01 1.24113916e+02 | 1.40522606e+02 5.82040195e+01 1.24113916e+02 14 3.75955066e+02 6.43530912e+01 -2.36517555e+02 | 3.75955066e+02 6.43530912e+01 -2.36517555e+02 15 4.11797210e+02 -4.50382403e+01 -9.11201864e+02 | 4.11797210e+02 -4.50382403e+01 -9.11201864e+02 16 1.82742894e+00 -1.10745120e-01 1.95673150e+00 | 1.82742894e+00 -1.10745120e-01 1.95673150e+00 17 -6.98266830e+01 -1.66177056e+02 8.09418926e+01 | -6.98266830e+01 -1.66177056e+02 8.09418926e+01 18 9.08821123e+01 1.42507478e+02 -1.06570311e+02 | 9.08821123e+01 1.42507478e+02 -1.06570311e+02 19 -1.99350230e+02 2.42599693e+02 -1.53245463e+02 | -1.99350230e+02 2.42599693e+02 -1.53245463e+02 20 -5.54413804e+03 2.59884076e+03 1.97380452e+03 | -5.54413804e+03 2.59884076e+03 1.97380452e+03 21 4.81208412e+03 -2.85383455e+03 -2.97971151e+03 | 4.81208412e+03 -2.85383455e+03 -2.97971151e+03 22 -5.77049057e+01 2.63061326e+00 -1.52890701e+01 | -5.77049057e+01 2.63061326e+00 -1.52890701e+01 23 3.45511225e+01 2.62203389e+01 3.86641738e+01 | 3.45511225e+01 2.62203389e+01 3.86641738e+01 24 2.67841347e+01 -3.92652007e+01 -9.28704165e+01 | 2.67841347e+01 -3.92652007e+01 -9.28704165e+01 25 -5.29626806e+02 5.77591789e+02 -1.91119743e+02 | -5.29626806e+02 5.77591789e+02 -1.91119743e+02 26 -1.50278765e+02 -7.53694749e+01 -1.81771673e+02 | -1.50278765e+02 -7.53694749e+01 -1.81771673e+02 27 2.27607135e+02 1.47959128e+02 1.26068860e+02 | 2.27607135e+02 1.47959128e+02 1.26068860e+02 28 5.03860117e+02 -5.61385387e+02 2.75261736e+02 | 5.03860117e+02 -5.61385387e+02 2.75261736e+02 29 1.56242957e+01 -1.13678076e+01 -9.11602844e+00 | 1.56242957e+01 -1.13678076e+01 -9.11602844e+00 30 1.95299992e+02 -2.37277945e+02 1.53506886e+02 | 1.95299992e+02 -2.37277945e+02 1.53506886e+02 31 -9.86469119e+02 2.06413514e+03 -5.29523059e+02 | -9.86469119e+02 2.06413514e+03 -5.29523059e+02 32 2.48521615e+00 2.83123766e+00 -1.85345405e+00 | 2.48521615e+00 2.83123766e+00 -1.85345405e+00 33 -6.45452924e+02 -1.65493878e+02 1.32761166e+03 | -6.45452924e+02 -1.65493878e+02 1.32761166e+03 34 -3.02125185e+03 2.66036416e+02 2.58408552e+03 | -3.02125185e+03 2.66036416e+02 2.58408552e+03 35 -7.94493862e+02 4.36884678e+01 6.28948748e+02 | -7.94493862e+02 4.36884678e+01 6.28948748e+02 36 -1.48872428e+02 -3.00692085e+02 -2.89515565e+02 | -1.48872428e+02 -3.00692085e+02 -2.89515565e+02 37 1.49506598e+02 3.03418009e+02 2.86038320e+02 | 1.49506598e+02 3.03418009e+02 2.86038320e+02 38 -1.12433732e+02 1.29419849e+01 -5.82903035e+01 | -1.12433732e+02 1.29419849e+01 -5.82903035e+01 39 1.00373429e+02 4.99995824e-01 6.87310456e+01 | 1.00373429e+02 4.99995824e-01 6.87310456e+01 40 1.28379659e+00 3.07324102e+00 9.35303848e-01 | 1.28379659e+00 3.07324102e+00 9.35303848e-01 41 -3.35373208e+00 -2.42158341e+03 1.36734880e+03 | -3.35373208e+00 -2.42158341e+03 1.36734880e+03 42 -8.44946967e+01 2.44353298e+03 -1.67323105e+03 | -8.44946967e+01 2.44353298e+03 -1.67323105e+03 43 -1.61939548e+00 1.31207075e+00 1.30802889e+00 | -1.61939548e+00 1.31207075e+00 1.30802889e+00 44 -8.98381533e+04 -1.73517392e+05 -1.34721492e+05 | -8.98381533e+04 -1.73517392e+05 -1.34721492e+05 45 9.00420708e+04 1.73345668e+05 1.34998774e+05 | 9.00420708e+04 1.73345668e+05 1.34998774e+05 46 -9.06932085e+03 -7.94961996e+03 -3.61371988e+03 | -9.06932085e+03 -7.94961996e+03 -3.61371988e+03 47 7.85429001e+03 2.90584882e+03 4.39969437e+03 | 7.85429001e+03 2.90584882e+03 4.39969437e+03 48 -1.80813231e+00 -7.50450750e+00 -3.87995511e+00 | -1.80813231e+00 -7.50450750e+00 -3.87995511e+00 49 -3.23080851e+02 4.96025200e+02 -8.94238239e+02 | -3.23080851e+02 4.96025200e+02 -8.94238239e+02 50 -4.80589541e+03 2.84780298e+03 2.97858858e+03 | -4.80589541e+03 2.84780298e+03 2.97858858e+03 51 -1.06348594e+05 1.46086719e+05 3.56414063e+04 | -1.06348594e+05 1.46086719e+05 3.56414063e+04 52 1.51876770e+01 -7.05315188e+02 6.53538266e+02 | 1.51876770e+01 -7.05315188e+02 6.53538266e+02 53 3.60209539e+02 1.99805878e+02 2.25529912e+02 | 3.60209539e+02 1.99805878e+02 2.25529912e+02 54 -4.74181944e+01 1.14615035e+01 2.11323575e+01 | -4.74181944e+01 1.14615035e+01 2.11323575e+01 55 5.92556170e-01 -1.93988571e+00 -1.31814039e+00 | 5.92556170e-01 -1.93988571e+00 -1.31814039e+00 56 2.42318658e+02 -3.13480930e+01 1.94174113e+02 | 2.42318658e+02 -3.13480930e+01 1.94174113e+02 57 4.22080725e+02 -1.94843032e+02 -3.91556961e+02 | 4.22080725e+02 -1.94843032e+02 -3.91556961e+02 58 9.49136441e+02 -2.06648602e+03 5.02720780e+02 | 9.49136441e+02 -2.06648602e+03 5.02720780e+02 59 2.30690822e+01 2.07690072e+01 2.26881508e+01 | 2.30690822e+01 2.07690072e+01 2.26881508e+01 60 1.31693871e+03 4.80252628e+03 -4.63738655e+02 | 1.31693871e+03 4.80252628e+03 -4.63738655e+02 61 1.19157891e+01 1.16907328e+01 6.96213407e+00 | 1.19157891e+01 1.16907328e+01 6.96213407e+00 62 1.05809142e+05 -1.45498437e+05 -3.54509237e+04 | 1.05809142e+05 -1.45498437e+05 -3.54509237e+04 63 -8.11194795e-01 -1.84730982e+00 -2.10022199e+00 | -8.11194795e-01 -1.84730982e+00 -2.10022199e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [6, 28, 54, 50, 30, 21, 0, 12, 37, 22, 56, 62, 7, 34, 26, 18, 20, 47, 15, 57, 16, 5, 9, 51, 43, 33, 14, 31, 1, 61, 4, 27, 60, 25, 13, 49, 55, 8, 58, 59, 46, 53, 48, 24, 52, 63, 40, 17, 42, 35, 3, 23, 44, 41, 2, 36, 10, 19, 38, 39, 32, 29, 11, 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)) = 651121.467682 V(r_1,...,r_N) = 651121.467682 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.53138585e+00 -5.40701203e+00 -5.83665667e+00 | -3.53138585e+00 -5.40701203e+00 -5.83665667e+00 1 1.97298902e+04 -2.65558525e+04 -6.05049349e+03 | 1.97298902e+04 -2.65558525e+04 -6.05049349e+03 2 1.66493952e+02 1.38332098e+02 -3.75423385e+02 | 1.66493952e+02 1.38332098e+02 -3.75423385e+02 3 -2.00362755e+03 -5.53388626e+03 1.87988017e+03 | -2.00362755e+03 -5.53388626e+03 1.87988017e+03 4 -9.56633540e+05 -1.06085741e+06 -1.52508872e+06 | -9.56633540e+05 -1.06085741e+06 -1.52508872e+06 5 9.57090753e+05 1.06041724e+06 1.52532965e+06 | 9.57090753e+05 1.06041724e+06 1.52532965e+06 6 -2.18703683e+04 2.57411190e+04 4.66032970e+03 | -2.18703683e+04 2.57411190e+04 4.66032970e+03 7 -3.42281532e+03 3.38024253e+03 -7.03147462e+03 | -3.42281532e+03 3.38024253e+03 -7.03147462e+03 8 -2.99168804e+02 -1.58258046e+02 -1.40726300e+02 | -2.99168804e+02 -1.58258046e+02 -1.40726300e+02 9 -8.72062634e+03 -5.13819120e+03 1.14841508e+04 | -8.72062634e+03 -5.13819120e+03 1.14841508e+04 10 5.08988105e+03 1.57765775e+04 -2.07764952e+04 | 5.08988105e+03 1.57765775e+04 -2.07764952e+04 11 1.80864145e+01 -4.11877215e+00 -4.74932944e+00 | 1.80864145e+01 -4.11877215e+00 -4.74932944e+00 12 3.89810605e+03 -1.05396701e+04 9.33421337e+03 | 3.89810605e+03 -1.05396701e+04 9.33421337e+03 13 1.31869225e+03 -4.38870033e+03 -4.30591519e+03 | 1.31869225e+03 -4.38870033e+03 -4.30591519e+03 14 -2.07583556e+04 -3.37700012e+04 -3.12187189e+04 | -2.07583556e+04 -3.37700012e+04 -3.12187189e+04 15 1.95495905e+04 3.12576224e+04 3.39276553e+04 | 1.95495905e+04 3.12576224e+04 3.39276553e+04 16 -5.58398737e+03 -4.28684858e+03 -3.50975834e+03 | -5.58398737e+03 -4.28684858e+03 -3.50975834e+03 17 5.47945401e+03 4.16131296e+03 3.51621851e+03 | 5.47945401e+03 4.16131296e+03 3.51621851e+03 18 5.90932500e-01 9.23255642e+01 -1.44032246e+02 | 5.90932500e-01 9.23255642e+01 -1.44032246e+02 19 2.77274894e+01 1.16723261e+02 -2.70845599e+01 | 2.77274894e+01 1.16723261e+02 -2.70845599e+01 20 1.82499877e+02 6.49437653e+02 -4.54462402e+01 | 1.82499877e+02 6.49437653e+02 -4.54462402e+01 21 8.39918704e+03 -1.31713858e+04 -2.54872065e+03 | 8.39918704e+03 -1.31713858e+04 -2.54872065e+03 22 -5.55691890e+04 -2.11717506e+04 -4.54372041e+04 | -5.55691890e+04 -2.11717506e+04 -4.54372041e+04 23 5.53609115e+04 2.12081292e+04 4.53744134e+04 | 5.53609115e+04 2.12081292e+04 4.53744134e+04 24 3.87883444e+02 4.18379531e+03 -4.34143087e+03 | 3.87883444e+02 4.18379531e+03 -4.34143087e+03 25 3.27242173e+05 -6.69845132e+05 -9.18381537e+05 | 3.27242173e+05 -6.69845132e+05 -9.18381537e+05 26 -9.97485597e+04 -3.99329777e+04 -2.99675410e+04 | -9.97485597e+04 -3.99329777e+04 -2.99675410e+04 27 1.00433536e+05 4.04499073e+04 2.95957462e+04 | 1.00433536e+05 4.04499073e+04 2.95957462e+04 28 1.94422453e+03 1.46555631e+03 -2.29244996e+03 | 1.94422453e+03 1.46555631e+03 -2.29244996e+03 29 1.09820678e+02 1.15641229e+01 4.04133554e+01 | 1.09820678e+02 1.15641229e+01 4.04133554e+01 30 -3.26233565e+05 6.71321836e+05 9.19474082e+05 | -3.26233565e+05 6.71321836e+05 9.19474082e+05 31 -1.34068415e+04 5.74245393e+03 -6.19831849e+03 | -1.34068415e+04 5.74245393e+03 -6.19831849e+03 32 -2.03147444e+01 -6.73596377e+01 -1.00907227e+02 | -2.03147444e+01 -6.73596377e+01 -1.00907227e+02 33 -1.92976220e+03 1.34625662e+03 -9.57067058e+02 | -1.92976220e+03 1.34625662e+03 -9.57067058e+02 34 4.30351894e+03 -2.78443083e+03 8.30611328e+03 | 4.30351894e+03 -2.78443083e+03 8.30611328e+03 35 5.13154835e+03 -7.13352378e+03 -5.56530398e+03 | 5.13154835e+03 -7.13352378e+03 -5.56530398e+03 36 1.41989454e+03 -1.56260640e+03 5.67242566e+02 | 1.41989454e+03 -1.56260640e+03 5.67242566e+02 37 2.47529579e+02 -9.81091118e+01 5.65890480e+02 | 2.47529579e+02 -9.81091118e+01 5.65890480e+02 38 -1.10204847e+05 -3.58756924e+05 -1.62330987e+05 | -1.10204847e+05 -3.58756924e+05 -1.62330987e+05 39 1.09212648e+05 3.58269587e+05 1.63285475e+05 | 1.09212648e+05 3.58269587e+05 1.63285475e+05 40 -8.79767435e+02 -4.64953213e+02 -4.74064653e+02 | -8.79767435e+02 -4.64953213e+02 -4.74064653e+02 41 4.71204902e+02 5.53289824e+02 4.56423901e+02 | 4.71204902e+02 5.53289824e+02 4.56423901e+02 42 -1.52999990e+03 3.91052467e+03 3.97151537e+03 | -1.52999990e+03 3.91052467e+03 3.97151537e+03 43 4.31017061e+02 4.92356361e+02 2.95161900e+02 | 4.31017061e+02 4.92356361e+02 2.95161900e+02 44 4.75407559e+02 -2.23575463e+02 1.52661493e+02 | 4.75407559e+02 -2.23575463e+02 1.52661493e+02 45 -1.54104305e+00 1.26517276e+00 -8.34670824e-01 | -1.54104305e+00 1.26517276e+00 -8.34670824e-01 46 2.32650794e+02 2.43977981e+02 -1.30948416e+02 | 2.32650794e+02 2.43977981e+02 -1.30948416e+02 47 -1.03506957e+04 -2.95655314e+03 1.37676737e+04 | -1.03506957e+04 -2.95655314e+03 1.37676737e+04 48 -1.17599444e+04 -4.88606061e+03 -2.13387254e+04 | -1.17599444e+04 -4.88606061e+03 -2.13387254e+04 49 4.88877690e+03 1.13651345e+04 1.40273273e+04 | 4.88877690e+03 1.13651345e+04 1.40273273e+04 50 -8.82365182e+03 1.29423907e+04 3.19318953e+03 | -8.82365182e+03 1.29423907e+04 3.19318953e+03 51 -5.33925336e+05 1.00418266e+06 -8.25540279e+05 | -5.33925336e+05 1.00418266e+06 -8.25540279e+05 52 1.11196064e+03 1.75875045e+02 1.21216593e+04 | 1.11196064e+03 1.75875045e+02 1.21216593e+04 53 1.31180421e+03 -4.46736412e+02 8.12428167e+02 | 1.31180421e+03 -4.46736412e+02 8.12428167e+02 54 -1.22723163e+05 -2.83138019e+05 8.34449300e+04 | -1.22723163e+05 -2.83138019e+05 8.34449300e+04 55 1.22708581e+05 2.83157979e+05 -8.34236055e+04 | 1.22708581e+05 2.83157979e+05 -8.34236055e+04 56 -1.94243094e+04 -1.69731554e+04 -1.59848385e+04 | -1.94243094e+04 -1.69731554e+04 -1.59848385e+04 57 -1.84783171e+05 2.25543969e+05 -2.21203621e+05 | -1.84783171e+05 2.25543969e+05 -2.21203621e+05 58 1.34030669e+04 -5.67449132e+03 6.17113179e+03 | 1.34030669e+04 -5.67449132e+03 6.17113179e+03 59 2.09316932e+01 1.86734715e+01 8.44747944e+01 | 2.09316932e+01 1.86734715e+01 8.44747944e+01 60 2.14413373e+05 -2.05264114e+05 2.23928178e+05 | 2.14413373e+05 -2.05264114e+05 2.23928178e+05 61 2.27114488e+00 -8.44294098e+00 1.14307753e+01 | 2.27114488e+00 -8.44294098e+00 1.14307753e+01 62 5.34339439e+05 -1.00256051e+06 8.25110687e+05 | 5.34339439e+05 -1.00256051e+06 8.25110687e+05 63 5.55542431e+01 4.10368356e+01 5.29147949e+01 | 5.55542431e+01 4.10368356e+01 5.29147949e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [43, 25, 37, 52, 30, 24, 51, 28, 15, 59, 55, 19, 34, 21, 32, 8, 23, 20, 42, 11, 17, 13, 56, 16, 5, 1, 58, 47, 7, 53, 4, 60, 14, 48, 12, 50, 39, 2, 63, 36, 45, 54, 18, 0, 49, 40, 57, 27, 33, 44, 35, 6, 3, 29, 41, 10, 22, 46, 26, 9, 31, 62, 61, 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)) = 33196948.6627 V(r_1,...,r_N) = 33196948.6627 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.76171340e+02 -2.47773990e+02 -4.80298163e+02 | -3.76171340e+02 -2.47773990e+02 -4.80298163e+02 1 -3.72207917e+06 3.94755072e+06 -4.63775613e+06 | -3.72207917e+06 3.94755072e+06 -4.63775613e+06 2 -6.22325243e+06 -3.77889599e+06 -1.80695418e+06 | -6.22325243e+06 -3.77889599e+06 -1.80695418e+06 3 6.22211358e+06 3.79565500e+06 1.79581603e+06 | 6.22211358e+06 3.79565500e+06 1.79581603e+06 4 2.52792844e+06 -4.61308473e+06 4.55395440e+06 | 2.52792844e+06 -4.61308473e+06 4.55395440e+06 5 3.67576291e+05 -8.30409674e+05 -3.57099878e+04 | 3.67576291e+05 -8.30409674e+05 -3.57099878e+04 6 -4.23296918e+04 -4.83382359e+04 -2.91835732e+04 | -4.23296918e+04 -4.83382359e+04 -2.91835732e+04 7 5.33894023e+06 -1.05857586e+07 -8.47530229e+06 | 5.33894023e+06 -1.05857586e+07 -8.47530229e+06 8 -7.11755659e+05 -5.39017900e+04 -1.44072713e+06 | -7.11755659e+05 -5.39017900e+04 -1.44072713e+06 9 7.50741706e+05 3.06368352e+04 1.39227293e+06 | 7.50741706e+05 3.06368352e+04 1.39227293e+06 10 1.19897528e+03 -1.58161369e+04 -8.75820788e+03 | 1.19897528e+03 -1.58161369e+04 -8.75820788e+03 11 9.46841525e+04 -1.18558209e+05 -9.98283891e+04 | 9.46841525e+04 -1.18558209e+05 -9.98283891e+04 12 -2.71354790e+05 -5.16667858e+05 -1.83485169e+05 | -2.71354790e+05 -5.16667858e+05 -1.83485169e+05 13 6.44953680e+05 2.37335648e+05 -1.88601937e+05 | 6.44953680e+05 2.37335648e+05 -1.88601937e+05 14 7.83597937e+05 1.49173803e+06 1.72829217e+05 | 7.83597937e+05 1.49173803e+06 1.72829217e+05 15 -7.54250343e+05 -1.42750608e+06 9.25987401e+05 | -7.54250343e+05 -1.42750608e+06 9.25987401e+05 16 -8.01399356e+03 -1.04239299e+04 -8.83414980e+03 | -8.01399356e+03 -1.04239299e+04 -8.83414980e+03 17 1.45101747e+05 -8.85217224e+05 -1.09454272e+06 | 1.45101747e+05 -8.85217224e+05 -1.09454272e+06 18 -3.14933054e+03 -9.29555272e+02 -8.19705711e+03 | -3.14933054e+03 -9.29555272e+02 -8.19705711e+03 19 -3.76089306e+05 2.68667136e+05 -3.94583703e+05 | -3.76089306e+05 2.68667136e+05 -3.94583703e+05 20 6.51787194e+05 -3.77296203e+05 2.46148293e+05 | 6.51787194e+05 -3.77296203e+05 2.46148293e+05 21 -1.25808452e+05 5.76253134e+04 -8.56094957e+04 | -1.25808452e+05 5.76253134e+04 -8.56094957e+04 22 -9.28343827e+05 1.13063412e+06 7.10391283e+05 | -9.28343827e+05 1.13063412e+06 7.10391283e+05 23 5.93483101e+04 1.82942720e+05 6.40097090e+04 | 5.93483101e+04 1.82942720e+05 6.40097090e+04 24 -5.04602007e+03 -1.74578248e+03 -3.06629543e+03 | -5.04602007e+03 -1.74578248e+03 -3.06629543e+03 25 -3.19339811e+06 2.33826568e+06 5.01967074e+06 | -3.19339811e+06 2.33826568e+06 5.01967074e+06 26 2.64467069e+06 -3.85291210e+05 -7.04917011e+06 | 2.64467069e+06 -3.85291210e+05 -7.04917011e+06 27 2.43436693e+03 3.28970536e+03 4.19298914e+02 | 2.43436693e+03 3.28970536e+03 4.19298914e+02 28 9.99211660e+05 -5.56336727e+05 8.09673189e+05 | 9.99211660e+05 -5.56336727e+05 8.09673189e+05 29 2.32008063e+05 1.67549886e+05 3.82057987e+05 | 2.32008063e+05 1.67549886e+05 3.82057987e+05 30 5.27550816e+04 -3.02194337e+05 1.32226374e+05 | 5.27550816e+04 -3.02194337e+05 1.32226374e+05 31 -2.21368217e+05 3.31410690e+05 -8.54930610e+05 | -2.21368217e+05 3.31410690e+05 -8.54930610e+05 32 -1.68762267e+03 -1.40390150e+03 1.98902969e+02 | -1.68762267e+03 -1.40390150e+03 1.98902969e+02 33 -4.97945880e+04 1.34197116e+05 -2.64557207e+05 | -4.97945880e+04 1.34197116e+05 -2.64557207e+05 34 -4.95364778e+05 -2.76344992e+05 -2.12221477e+05 | -4.95364778e+05 -2.76344992e+05 -2.12221477e+05 35 2.56281598e+05 8.95999326e+04 5.03373730e+05 | 2.56281598e+05 8.95999326e+04 5.03373730e+05 36 4.54926708e+04 -1.65582584e+05 2.70149859e+05 | 4.54926708e+04 -1.65582584e+05 2.70149859e+05 37 -4.36551793e+06 2.01927503e+06 1.78839755e+07 | -4.36551793e+06 2.01927503e+06 1.78839755e+07 38 -1.32495263e+04 4.05161589e+03 3.76147476e+03 | -1.32495263e+04 4.05161589e+03 3.76147476e+03 39 -5.45958886e+06 -8.96008176e+06 1.59506197e+07 | -5.45958886e+06 -8.96008176e+06 1.59506197e+07 40 -7.52757004e+03 -1.21630971e+04 -5.67499933e+03 | -7.52757004e+03 -1.21630971e+04 -5.67499933e+03 41 -4.16817316e+06 -2.64044502e+06 4.06243116e+06 | -4.16817316e+06 -2.64044502e+06 4.06243116e+06 42 3.83156793e+06 2.92655227e+06 -3.71946078e+06 | 3.83156793e+06 2.92655227e+06 -3.71946078e+06 43 2.69874891e+05 -4.98696005e+04 -3.04246237e+05 | 2.69874891e+05 -4.98696005e+04 -3.04246237e+05 44 -4.44569554e+03 -2.35882681e+04 2.76740865e+03 | -4.44569554e+03 -2.35882681e+04 2.76740865e+03 45 1.13021296e+04 1.11359980e+04 1.03515594e+04 | 1.13021296e+04 1.11359980e+04 1.03515594e+04 46 4.34078323e+06 -2.04711291e+06 -1.78428736e+07 | 4.34078323e+06 -2.04711291e+06 -1.78428736e+07 47 -1.02644267e+08 -6.57155222e+07 1.07621898e+08 | -1.02644267e+08 -6.57155222e+07 1.07621898e+08 48 -5.33308941e+06 1.06120625e+07 8.48440147e+06 | -5.33308941e+06 1.06120625e+07 8.48440147e+06 49 -7.50898422e+05 -9.39170164e+05 8.75599161e+05 | -7.50898422e+05 -9.39170164e+05 8.75599161e+05 50 7.82220517e+05 9.09103836e+05 -8.41532277e+05 | 7.82220517e+05 9.09103836e+05 -8.41532277e+05 51 -4.70875818e+05 5.23902513e+05 -9.66443506e+05 | -4.70875818e+05 5.23902513e+05 -9.66443506e+05 52 5.46005310e+06 8.95602688e+06 -1.59384231e+07 | 5.46005310e+06 8.95602688e+06 -1.59384231e+07 53 -1.05968372e+07 -2.06483009e+07 2.32271075e+07 | -1.05968372e+07 -2.06483009e+07 2.32271075e+07 54 -3.32618172e+04 -2.88572056e+04 4.96787307e+02 | -3.32618172e+04 -2.88572056e+04 4.96787307e+02 55 3.25970079e+04 2.92167863e+04 -1.29309767e+02 | 3.25970079e+04 2.92167863e+04 -1.29309767e+02 56 3.00947525e+05 -2.47289524e+04 -2.57240233e+05 | 3.00947525e+05 -2.47289524e+04 -2.57240233e+05 57 4.51711245e+04 8.94022129e+04 9.46231672e+04 | 4.51711245e+04 8.94022129e+04 9.46231672e+04 58 5.69188449e+05 -1.87478554e+05 1.04943047e+06 | 5.69188449e+05 -1.87478554e+05 1.04943047e+06 59 3.01930199e+04 1.76811021e+04 2.34696918e+04 | 3.01930199e+04 1.76811021e+04 2.34696918e+04 60 1.02203592e+08 6.56269623e+07 -1.07464090e+08 | 1.02203592e+08 6.56269623e+07 -1.07464090e+08 61 1.80870553e+05 1.38933455e+05 1.58971082e+05 | 1.80870553e+05 1.38933455e+05 1.58971082e+05 62 1.10409126e+07 2.01477269e+07 -2.22410405e+07 | 1.10409126e+07 2.01477269e+07 -2.22410405e+07 63 6.10941932e+04 1.01382019e+04 3.45701957e+04 | 6.10941932e+04 1.01382019e+04 3.45701957e+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 = [39, 6, 50, 14, 24, 21, 1, 12, 53, 28, 41, 15, 7, 52, 3, 11, 60, 58, 26, 35, 40, 5, 32, 51, 4, 29, 18, 42, 9, 25, 62, 33, 22, 31, 36, 19, 34, 45, 48, 0, 20, 10, 27, 57, 59, 37, 49, 55, 38, 46, 2, 23, 13, 8, 56, 47, 54, 43, 17, 44, 16, 63, 30, 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)) = 19833.9663402 V(r_1,...,r_N) = 19833.9663402 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.62156687e-01 4.41791702e-02 -3.65109962e-01 | 1.62156687e-01 4.41791702e-02 -3.65109962e-01 1 -1.65351877e+03 5.29586968e+02 -8.04750697e+02 | -1.65351877e+03 5.29586968e+02 -8.04750697e+02 2 1.11618983e+00 -4.37969187e-01 3.60021057e+00 | 1.11618983e+00 -4.37969187e-01 3.60021057e+00 3 -8.04698050e+01 -1.35599775e+02 9.60301483e+01 | -8.04698050e+01 -1.35599775e+02 9.60301483e+01 4 1.80222761e+03 -7.69799647e+02 6.53297615e+02 | 1.80222761e+03 -7.69799647e+02 6.53297615e+02 5 -1.60543102e+03 8.24897293e+02 -1.47895400e+03 | -1.60543102e+03 8.24897293e+02 -1.47895400e+03 6 -2.88777465e+02 -9.23594013e+01 -1.79697590e+01 | -2.88777465e+02 -9.23594013e+01 -1.79697590e+01 7 3.51961025e+02 2.19933164e+02 -1.43899628e+01 | 3.51961025e+02 2.19933164e+02 -1.43899628e+01 8 -2.87069315e+02 -4.59523803e+02 -3.77739059e+02 | -2.87069315e+02 -4.59523803e+02 -3.77739059e+02 9 2.62335920e+02 4.54490135e+02 3.94154608e+02 | 2.62335920e+02 4.54490135e+02 3.94154608e+02 10 1.31217900e+01 1.43535570e+01 -1.26450901e+01 | 1.31217900e+01 1.43535570e+01 -1.26450901e+01 11 -2.28606164e+00 -5.56195606e-01 1.21953075e+00 | -2.28606164e+00 -5.56195606e-01 1.21953075e+00 12 7.30875420e+00 -3.91594621e+00 2.78895944e+00 | 7.30875420e+00 -3.91594621e+00 2.78895944e+00 13 5.50152506e+00 -5.01361200e+00 -1.00298591e+01 | 5.50152506e+00 -5.01361200e+00 -1.00298591e+01 14 3.04772591e+01 1.48097333e+02 -3.30985530e+01 | 3.04772591e+01 1.48097333e+02 -3.30985530e+01 15 7.41862731e+02 -5.72237976e+02 -2.32314025e+02 | 7.41862731e+02 -5.72237976e+02 -2.32314025e+02 16 1.65633545e+00 5.10131247e-01 1.36363429e+00 | 1.65633545e+00 5.10131247e-01 1.36363429e+00 17 -3.18691878e+04 -1.88747867e+04 3.49458206e+04 | -3.18691878e+04 -1.88747867e+04 3.49458206e+04 18 3.18342220e+04 1.89274421e+04 -3.50537438e+04 | 3.18342220e+04 1.89274421e+04 -3.50537438e+04 19 -1.45043158e+00 -2.57025371e+00 3.55459026e-01 | -1.45043158e+00 -2.57025371e+00 3.55459026e-01 20 2.85806631e+01 -5.24518988e+01 9.88432628e+01 | 2.85806631e+01 -5.24518988e+01 9.88432628e+01 21 1.71216145e+02 -3.48414280e+02 -1.84148112e+02 | 1.71216145e+02 -3.48414280e+02 -1.84148112e+02 22 -3.71116042e+02 -3.23871556e+02 -2.29240034e+02 | -3.71116042e+02 -3.23871556e+02 -2.29240034e+02 23 3.75200665e+02 3.20347163e+02 2.28816951e+02 | 3.75200665e+02 3.20347163e+02 2.28816951e+02 24 6.88828234e+01 1.31670961e+02 -1.05367998e+02 | 6.88828234e+01 1.31670961e+02 -1.05367998e+02 25 -2.98166004e+03 3.37555178e+03 -1.61424055e+03 | -2.98166004e+03 3.37555178e+03 -1.61424055e+03 26 1.89873595e+01 1.35664794e+01 -3.66600268e+01 | 1.89873595e+01 1.35664794e+01 -3.66600268e+01 27 -1.67253659e+00 -2.36516099e+00 1.21945341e+00 | -1.67253659e+00 -2.36516099e+00 1.21945341e+00 28 3.04539827e+03 -3.48812504e+03 1.48648610e+03 | 3.04539827e+03 -3.48812504e+03 1.48648610e+03 29 9.19317760e+02 -1.72242802e+03 -7.05963201e+02 | 9.19317760e+02 -1.72242802e+03 -7.05963201e+02 30 -3.37256203e+02 -4.47040504e+01 -1.72574680e+01 | -3.37256203e+02 -4.47040504e+01 -1.72574680e+01 31 2.14086199e+01 2.65025775e+02 7.90858245e+01 | 2.14086199e+01 2.65025775e+02 7.90858245e+01 32 -6.80173965e+04 -6.47516455e+04 -5.29717513e+04 | -6.80173965e+04 -6.47516455e+04 -5.29717513e+04 33 6.80202609e+04 6.47512000e+04 5.29693572e+04 | 6.80202609e+04 6.47512000e+04 5.29693572e+04 34 -5.01144035e+02 -2.86330784e+02 -3.42766591e+02 | -5.01144035e+02 -2.86330784e+02 -3.42766591e+02 35 5.00954344e+02 2.85707997e+02 3.42928998e+02 | 5.00954344e+02 2.85707997e+02 3.42928998e+02 36 2.24245637e+00 -4.39646910e+00 1.04576613e+00 | 2.24245637e+00 -4.39646910e+00 1.04576613e+00 37 -4.60649461e+00 -1.45309391e+00 3.70884360e-01 | -4.60649461e+00 -1.45309391e+00 3.70884360e-01 38 -1.96825598e+00 7.66932781e+00 -1.32335955e+00 | -1.96825598e+00 7.66932781e+00 -1.32335955e+00 39 9.15360991e-01 1.69065061e-02 -1.39006027e-01 | 9.15360991e-01 1.69065061e-02 -1.39006027e-01 40 1.58581884e+03 -9.74415375e+02 1.52314168e+03 | 1.58581884e+03 -9.74415375e+02 1.52314168e+03 41 -7.62969494e+00 -3.67356665e+00 1.09799582e+01 | -7.62969494e+00 -3.67356665e+00 1.09799582e+01 42 1.52413057e+01 -8.96939733e+00 2.20876104e+00 | 1.52413057e+01 -8.96939733e+00 2.20876104e+00 43 -8.48201442e-01 1.83105860e+00 4.19943714e+00 | -8.48201442e-01 1.83105860e+00 4.19943714e+00 44 -1.07577488e+01 -3.25478300e+01 -5.08560428e+01 | -1.07577488e+01 -3.25478300e+01 -5.08560428e+01 45 8.90289311e+00 3.55304460e+01 4.85508528e+01 | 8.90289311e+00 3.55304460e+01 4.85508528e+01 46 -2.09522372e+00 -1.41243838e+01 -7.13919012e+00 | -2.09522372e+00 -1.41243838e+01 -7.13919012e+00 47 -2.57841982e+02 -8.43030155e+01 2.82617308e+02 | -2.57841982e+02 -8.43030155e+01 2.82617308e+02 48 -2.14553384e+02 1.12705355e+02 1.75791931e+02 | -2.14553384e+02 1.12705355e+02 1.75791931e+02 49 -3.39165897e+02 6.84677842e+02 -1.50854133e+03 | -3.39165897e+02 6.84677842e+02 -1.50854133e+03 50 -8.63300041e+03 -1.72757555e+04 -7.71083721e+03 | -8.63300041e+03 -1.72757555e+04 -7.71083721e+03 51 8.47587575e+03 1.76443348e+04 7.89221013e+03 | 8.47587575e+03 1.76443348e+04 7.89221013e+03 52 3.25583800e+02 -7.06737642e+02 1.51946796e+03 | 3.25583800e+02 -7.06737642e+02 1.51946796e+03 53 2.84014919e+00 9.08405702e-02 4.79750282e-01 | 2.84014919e+00 9.08405702e-02 4.79750282e-01 54 2.05162985e+00 -1.53902078e-01 -8.25970763e-02 | 2.05162985e+00 -1.53902078e-01 -8.25970763e-02 55 -1.66418962e-01 -1.16419929e+00 -1.18912725e+00 | -1.66418962e-01 -1.16419929e+00 -1.18912725e+00 56 -7.45194658e+02 5.88539048e+02 2.21677891e+02 | -7.45194658e+02 5.88539048e+02 2.21677891e+02 57 -1.41422430e+03 1.61756816e+03 -1.42117751e+03 | -1.41422430e+03 1.61756816e+03 -1.42117751e+03 58 -6.83011627e+02 1.60421075e+03 8.18608403e+02 | -6.83011627e+02 1.60421075e+03 8.18608403e+02 59 -2.12932977e+00 -2.09840460e+00 -1.10644760e-01 | -2.12932977e+00 -2.09840460e+00 -1.10644760e-01 60 1.67680690e+03 -1.54859127e+03 1.12576347e+03 | 1.67680690e+03 -1.54859127e+03 1.12576347e+03 61 7.98564314e+00 4.15794963e+00 2.51084142e+00 | 7.98564314e+00 4.15794963e+00 2.51084142e+00 62 -2.78778431e+01 1.66460140e+01 -1.29887294e+01 | -2.78778431e+01 1.66460140e+01 -1.29887294e+01 63 1.70819301e+01 1.51180437e+01 2.27862989e+01 | 1.70819301e+01 1.51180437e+01 2.27862989e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [35, 39, 13, 51, 33, 52, 46, 48, 53, 49, 61, 62, 34, 2, 16, 17, 14, 15, 23, 21, 28, 19, 38, 18, 30, 40, 47, 42, 20, 63, 24, 32, 31, 4, 12, 0, 57, 58, 22, 1, 25, 59, 27, 50, 56, 60, 6, 26, 7, 9, 43, 3, 5, 8, 55, 54, 44, 36, 37, 41, 45, 10, 11, 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)) = 4463751.60833 V(r_1,...,r_N) = 4463751.60833 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.62313668e+04 -1.55358588e+04 -3.76124710e+04 | -5.62313668e+04 -1.55358588e+04 -3.76124710e+04 1 -4.14679602e+05 4.22611315e+05 -1.09281391e+05 | -4.14679602e+05 4.22611315e+05 -1.09281391e+05 2 5.42177576e+03 7.46711179e+03 -1.45878293e+04 | 5.42177576e+03 7.46711179e+03 -1.45878293e+04 3 -3.45440967e+03 -5.29642674e+03 2.93624493e+03 | -3.45440967e+03 -5.29642674e+03 2.93624493e+03 4 4.67533612e+05 -4.22782117e+05 1.57802874e+05 | 4.67533612e+05 -4.22782117e+05 1.57802874e+05 5 -2.92663439e+04 3.30005755e+04 -1.44844896e+04 | -2.92663439e+04 3.30005755e+04 -1.44844896e+04 6 -7.54528005e+04 -1.33352995e+05 -2.83968125e+05 | -7.54528005e+04 -1.33352995e+05 -2.83968125e+05 7 7.13470888e+04 1.37260347e+05 2.85574937e+05 | 7.13470888e+04 1.37260347e+05 2.85574937e+05 8 3.73753232e+03 -4.12412592e+04 -5.59636634e+04 | 3.73753232e+03 -4.12412592e+04 -5.59636634e+04 9 -1.47747795e+04 3.40914719e+04 5.31172974e+04 | -1.47747795e+04 3.40914719e+04 5.31172974e+04 10 5.54085736e+03 1.23362639e+03 -4.20353066e+03 | 5.54085736e+03 1.23362639e+03 -4.20353066e+03 11 9.71092858e+03 -1.53688497e+03 -9.75497825e+03 | 9.71092858e+03 -1.53688497e+03 -9.75497825e+03 12 -5.06483968e+03 -7.87586270e+03 -6.68143396e+03 | -5.06483968e+03 -7.87586270e+03 -6.68143396e+03 13 1.19208597e+04 2.65985772e+03 8.13254121e+03 | 1.19208597e+04 2.65985772e+03 8.13254121e+03 14 -4.17063477e+04 -9.05506703e+04 -8.25882260e+04 | -4.17063477e+04 -9.05506703e+04 -8.25882260e+04 15 4.85233167e+06 -5.20284095e+06 -4.18543083e+06 | 4.85233167e+06 -5.20284095e+06 -4.18543083e+06 16 -5.07421361e+04 -3.67771599e+04 -7.64123908e+03 | -5.07421361e+04 -3.67771599e+04 -7.64123908e+03 17 3.13783260e+04 1.69788859e+04 2.26128762e+04 | 3.13783260e+04 1.69788859e+04 2.26128762e+04 18 -4.62156985e+03 2.19767917e+03 -5.09323214e+04 | -4.62156985e+03 2.19767917e+03 -5.09323214e+04 19 1.92954950e+04 2.48414521e+04 2.15171489e+04 | 1.92954950e+04 2.48414521e+04 2.15171489e+04 20 -5.41076390e+03 -5.45188954e+03 -2.60750340e+03 | -5.41076390e+03 -5.45188954e+03 -2.60750340e+03 21 -4.23015456e+05 -1.67170741e+06 3.99674469e+05 | -4.23015456e+05 -1.67170741e+06 3.99674469e+05 22 -4.57453559e+03 -6.91741408e+03 -4.59083991e+03 | -4.57453559e+03 -6.91741408e+03 -4.59083991e+03 23 4.77406645e+02 1.23921717e+04 1.29617833e+03 | 4.77406645e+02 1.23921717e+04 1.29617833e+03 24 -1.37331603e+05 -4.14925404e+04 -1.38957383e+05 | -1.37331603e+05 -4.14925404e+04 -1.38957383e+05 25 1.39500446e+05 4.91657297e+04 1.33405670e+05 | 1.39500446e+05 4.91657297e+04 1.33405670e+05 26 -1.53970520e+05 -8.97677411e+04 -1.39071757e+05 | -1.53970520e+05 -8.97677411e+04 -1.39071757e+05 27 1.54219491e+05 9.02162106e+04 1.38919905e+05 | 1.54219491e+05 9.02162106e+04 1.38919905e+05 28 -4.64298319e+05 -6.70173294e+05 -4.70768080e+05 | -4.64298319e+05 -6.70173294e+05 -4.70768080e+05 29 4.69405784e+05 6.76439762e+05 4.78003708e+05 | 4.69405784e+05 6.76439762e+05 4.78003708e+05 30 2.68219677e+05 1.55631658e+06 -4.73338817e+05 | 2.68219677e+05 1.55631658e+06 -4.73338817e+05 31 1.46578170e+05 1.38016177e+05 6.40941690e+04 | 1.46578170e+05 1.38016177e+05 6.40941690e+04 32 -1.70576414e+05 -3.06411479e+05 -2.02372604e+05 | -1.70576414e+05 -3.06411479e+05 -2.02372604e+05 33 3.41329223e+05 1.62430403e+05 1.94460909e+04 | 3.41329223e+05 1.62430403e+05 1.94460909e+04 34 -4.81024542e+05 -1.19085285e+06 -1.06679475e+06 | -4.81024542e+05 -1.19085285e+06 -1.06679475e+06 35 1.10857107e+05 1.48699204e+06 7.21938518e+05 | 1.10857107e+05 1.48699204e+06 7.21938518e+05 36 7.02669620e+03 -7.56413500e+03 1.16834140e+03 | 7.02669620e+03 -7.56413500e+03 1.16834140e+03 37 -4.62609713e+06 -5.22713951e+06 2.99200813e+06 | -4.62609713e+06 -5.22713951e+06 2.99200813e+06 38 -1.81497275e+05 1.47253104e+05 1.81817702e+05 | -1.81497275e+05 1.47253104e+05 1.81817702e+05 39 -4.66886721e+03 8.53580357e+02 4.33909284e+03 | -4.66886721e+03 8.53580357e+02 4.33909284e+03 40 2.51131530e+04 -4.37102522e+04 1.21327674e+04 | 2.51131530e+04 -4.37102522e+04 1.21327674e+04 41 -3.21878578e+04 -8.17016200e+04 9.18375520e+04 | -3.21878578e+04 -8.17016200e+04 9.18375520e+04 42 8.49224691e+04 2.13732626e+04 -6.05246591e+04 | 8.49224691e+04 2.13732626e+04 -6.05246591e+04 43 1.03385845e+03 -2.48375215e+02 -4.21808359e+02 | 1.03385845e+03 -2.48375215e+02 -4.21808359e+02 44 -4.65330928e+03 -4.27268806e+03 -2.79252667e+03 | -4.65330928e+03 -4.27268806e+03 -2.79252667e+03 45 5.08603077e+03 3.43860003e+03 3.80648381e+03 | 5.08603077e+03 3.43860003e+03 3.80648381e+03 46 4.98723220e+06 4.92452418e+06 -2.65509470e+06 | 4.98723220e+06 4.92452418e+06 -2.65509470e+06 47 -1.85710037e+05 -1.89553514e+05 5.54848226e+04 | -1.85710037e+05 -1.89553514e+05 5.54848226e+04 48 -1.89866106e+06 -1.26187137e+06 -9.29848748e+05 | -1.89866106e+06 -1.26187137e+06 -9.29848748e+05 49 1.87362403e+06 1.23856517e+06 9.37842003e+05 | 1.87362403e+06 1.23856517e+06 9.37842003e+05 50 -1.08600064e+04 -1.24396806e+04 -1.77675127e+04 | -1.08600064e+04 -1.24396806e+04 -1.77675127e+04 51 3.79390557e+04 3.27512729e+04 1.50312517e+04 | 3.79390557e+04 3.27512729e+04 1.50312517e+04 52 -1.38060414e+06 -5.11356251e+05 -9.88464361e+05 | -1.38060414e+06 -5.11356251e+05 -9.88464361e+05 53 1.37931980e+06 5.12057353e+05 9.89454905e+05 | 1.37931980e+06 5.12057353e+05 9.89454905e+05 54 -1.38418210e+04 -8.23098878e+03 -1.72255448e+04 | -1.38418210e+04 -8.23098878e+03 -1.72255448e+04 55 1.35060149e+04 8.76687675e+03 1.77007879e+04 | 1.35060149e+04 8.76687675e+03 1.77007879e+04 56 -4.84990299e+06 5.33936234e+06 4.26640826e+06 | -4.84990299e+06 5.33936234e+06 4.26640826e+06 57 -1.00702991e+04 -7.12066501e+03 4.88280189e+03 | -1.00702991e+04 -7.12066501e+03 4.88280189e+03 58 -1.15124980e+05 -1.81939868e+04 -1.52005837e+05 | -1.15124980e+05 -1.81939868e+04 -1.52005837e+05 59 1.26017757e+05 2.86246765e+04 1.48633223e+05 | 1.26017757e+05 2.86246765e+04 1.48633223e+05 60 1.96425411e+05 1.96507982e+05 -4.77618489e+04 | 1.96425411e+05 1.96507982e+05 -4.77618489e+04 61 4.15790579e+03 2.47535193e+03 1.21941113e+03 | 4.15790579e+03 2.47535193e+03 1.21941113e+03 62 -5.82344082e+06 -4.69865036e+06 -4.56052670e+06 | -5.82344082e+06 -4.69865036e+06 -4.56052670e+06 63 5.82330710e+06 4.70175306e+06 4.56182634e+06 | 5.82330710e+06 4.70175306e+06 4.56182634e+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 = [27, 4, 31, 16, 1, 39, 7, 6, 35, 49, 51, 46, 19, 33, 60, 40, 3, 36, 26, 12, 43, 63, 53, 42, 50, 34, 18, 0, 56, 47, 44, 2, 45, 13, 25, 8, 17, 57, 58, 5, 15, 54, 23, 20, 30, 32, 11, 29, 62, 9, 24, 10, 59, 22, 41, 61, 28, 37, 38, 52, 14, 55, 48, 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)) = 86657.8365574 V(r_1,...,r_N) = 86657.8365574 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.18742614e+00 1.00906248e+00 -1.34762726e+00 | 1.18742614e+00 1.00906248e+00 -1.34762726e+00 1 -1.35334877e+02 -8.10599362e+01 2.00996939e+02 | -1.35334877e+02 -8.10599362e+01 2.00996939e+02 2 9.43319097e+01 1.31963026e+02 -2.53332417e+02 | 9.43319097e+01 1.31963026e+02 -2.53332417e+02 3 -3.19537543e+00 -6.49874269e+00 7.24303838e+00 | -3.19537543e+00 -6.49874269e+00 7.24303838e+00 4 -4.86701993e+02 -7.87710648e+02 -7.72443077e+02 | -4.86701993e+02 -7.87710648e+02 -7.72443077e+02 5 5.46967125e+02 6.32240532e+02 7.16195276e+02 | 5.46967125e+02 6.32240532e+02 7.16195276e+02 6 1.20270518e+00 5.87643118e+00 2.69032357e+00 | 1.20270518e+00 5.87643118e+00 2.69032357e+00 7 -9.83533900e+02 -1.08594159e+01 -1.35085177e+02 | -9.83533900e+02 -1.08594159e+01 -1.35085177e+02 8 -1.20445202e+01 -2.90282000e+00 -1.56070754e+01 | -1.20445202e+01 -2.90282000e+00 -1.56070754e+01 9 7.97785403e+01 -9.57646505e+01 -2.87065003e+01 | 7.97785403e+01 -9.57646505e+01 -2.87065003e+01 10 -7.98777331e+00 8.25550330e-01 6.82623017e+00 | -7.98777331e+00 8.25550330e-01 6.82623017e+00 11 6.62881588e+04 -7.83989605e+04 -1.06450664e+05 | 6.62881588e+04 -7.83989605e+04 -1.06450664e+05 12 -2.72898195e+00 -8.27621865e-01 -4.31256641e+00 | -2.72898195e+00 -8.27621865e-01 -4.31256641e+00 13 -9.47831860e-01 5.92951316e+00 6.15948370e+00 | -9.47831860e-01 5.92951316e+00 6.15948370e+00 14 -8.41498798e+01 8.75080008e+01 1.65431116e+01 | -8.41498798e+01 8.75080008e+01 1.65431116e+01 15 2.11608838e+01 2.87045144e+01 1.60799537e+01 | 2.11608838e+01 2.87045144e+01 1.60799537e+01 16 4.57658480e+00 -1.46306466e+00 4.76611561e+00 | 4.57658480e+00 -1.46306466e+00 4.76611561e+00 17 -1.61201542e+04 -2.03246243e+04 1.93058554e+04 | -1.61201542e+04 -2.03246243e+04 1.93058554e+04 18 1.61164226e+04 2.03333308e+04 -1.93098088e+04 | 1.61164226e+04 2.03333308e+04 -1.93098088e+04 19 3.91787238e-01 -4.75637053e+00 3.15575710e+00 | 3.91787238e-01 -4.75637053e+00 3.15575710e+00 20 6.71535072e+01 4.01034804e+02 -3.63679716e+02 | 6.71535072e+01 4.01034804e+02 -3.63679716e+02 21 -8.17040114e+03 4.56147398e+03 -8.25022124e+03 | -8.17040114e+03 4.56147398e+03 -8.25022124e+03 22 -5.03116068e+01 -4.92368201e+00 -3.74377267e+01 | -5.03116068e+01 -4.92368201e+00 -3.74377267e+01 23 -7.31337498e+03 1.36308663e+04 -1.35297041e+04 | -7.31337498e+03 1.36308663e+04 -1.35297041e+04 24 -6.35143506e+02 4.32564763e+01 -7.80567102e+02 | -6.35143506e+02 4.32564763e+01 -7.80567102e+02 25 -3.46194231e+01 2.82367476e+02 2.81068750e+02 | -3.46194231e+01 2.82367476e+02 2.81068750e+02 26 -1.68390172e+01 -1.76226910e+01 -7.75121841e+00 | -1.68390172e+01 -1.76226910e+01 -7.75121841e+00 27 1.15520732e+01 8.10552827e+00 1.62382198e+01 | 1.15520732e+01 8.10552827e+00 1.62382198e+01 28 -6.56218209e+04 7.80738365e+04 1.06956662e+05 | -6.56218209e+04 7.80738365e+04 1.06956662e+05 29 -3.82211240e+00 7.43010485e+00 3.18832037e+00 | -3.82211240e+00 7.43010485e+00 3.18832037e+00 30 -5.90005449e+02 -1.04164451e+03 -5.93921156e+02 | -5.90005449e+02 -1.04164451e+03 -5.93921156e+02 31 5.92196326e+02 1.02869560e+03 5.96686252e+02 | 5.92196326e+02 1.02869560e+03 5.96686252e+02 32 -3.45665282e+02 -3.95291213e+02 3.44969776e+01 | -3.45665282e+02 -3.95291213e+02 3.44969776e+01 33 3.44664412e+02 3.92573002e+02 -2.90075189e+01 | 3.44664412e+02 3.92573002e+02 -2.90075189e+01 34 -1.37232356e+02 -1.47112168e+03 -1.89886503e+03 | -1.37232356e+02 -1.47112168e+03 -1.89886503e+03 35 9.70500397e+02 1.20446868e+03 2.48368882e+03 | 9.70500397e+02 1.20446868e+03 2.48368882e+03 36 -5.59658149e+00 -2.82913828e+01 -4.57239528e+01 | -5.59658149e+00 -2.82913828e+01 -4.57239528e+01 37 -1.59046793e+02 -5.98745003e+01 1.50590509e+02 | -1.59046793e+02 -5.98745003e+01 1.50590509e+02 38 -8.08958034e+01 -4.63970575e+01 -4.83425234e+01 | -8.08958034e+01 -4.63970575e+01 -4.83425234e+01 39 -4.85492425e+04 -1.15840564e+05 6.35155415e+04 | -4.85492425e+04 -1.15840564e+05 6.35155415e+04 40 1.75117583e+01 -3.17383097e+01 2.72080107e+01 | 1.75117583e+01 -3.17383097e+01 2.72080107e+01 41 -4.81001413e+02 1.07408760e+03 -8.24353835e+02 | -4.81001413e+02 1.07408760e+03 -8.24353835e+02 42 -5.52573625e+02 -8.73058393e+02 -1.64224838e+03 | -5.52573625e+02 -8.73058393e+02 -1.64224838e+03 43 5.45756917e+02 8.72354698e+02 1.64069707e+03 | 5.45756917e+02 8.72354698e+02 1.64069707e+03 44 4.72494002e+02 -1.11824209e+03 7.75273504e+02 | 4.72494002e+02 -1.11824209e+03 7.75273504e+02 45 5.85723629e+00 5.19535785e+01 4.53949869e+01 | 5.85723629e+00 5.19535785e+01 4.53949869e+01 46 1.33591418e+02 7.85600636e+01 -1.29517807e+02 | 1.33591418e+02 7.85600636e+01 -1.29517807e+02 47 3.03938888e+01 1.51073258e+01 1.29608143e+01 | 3.03938888e+01 1.51073258e+01 1.29608143e+01 48 -4.84940337e+02 -1.61307473e+02 -2.35400884e+02 | -4.84940337e+02 -1.61307473e+02 -2.35400884e+02 49 4.31379179e+02 7.28523881e+01 3.59800616e+02 | 4.31379179e+02 7.28523881e+01 3.59800616e+02 50 7.42836765e+03 -1.35385513e+04 1.34421522e+04 | 7.42836765e+03 -1.35385513e+04 1.34421522e+04 51 -2.44207419e+02 1.93659050e+02 -3.84022532e+02 | -2.44207419e+02 1.93659050e+02 -3.84022532e+02 52 4.86357565e+04 1.15885710e+05 -6.34828847e+04 | 4.86357565e+04 1.15885710e+05 -6.34828847e+04 53 -5.23074445e+01 -4.81818531e+01 4.15150927e+01 | -5.23074445e+01 -4.81818531e+01 4.15150927e+01 54 -2.05977430e+01 -6.70827812e+00 3.04693103e+00 | -2.05977430e+01 -6.70827812e+00 3.04693103e+00 55 1.16350648e+01 7.25471470e+00 6.88274063e+00 | 1.16350648e+01 7.25471470e+00 6.88274063e+00 56 8.25033042e+03 -4.55638881e+03 8.25502670e+03 | 8.25033042e+03 -4.55638881e+03 8.25502670e+03 57 -5.39854735e+05 -1.89900361e+05 2.43216195e+03 | -5.39854735e+05 -1.89900361e+05 2.43216195e+03 58 5.39845629e+05 1.89893767e+05 -2.44053974e+03 | 5.39845629e+05 1.89893767e+05 -2.44053974e+03 59 -5.84169493e-01 -3.58471369e-01 6.68979447e+00 | -5.84169493e-01 -3.58471369e-01 6.68979447e+00 60 -7.49979527e+02 -4.74608087e+02 -4.13539782e+02 | -7.49979527e+02 -4.74608087e+02 -4.13539782e+02 61 7.44913369e+02 4.77789376e+02 4.05036433e+02 | 7.44913369e+02 4.77789376e+02 4.05036433e+02 62 2.97513727e+02 -1.50027642e+02 3.34752975e+02 | 2.97513727e+02 -1.50027642e+02 3.34752975e+02 63 3.48053323e-01 -3.90187223e+00 -4.23690214e+00 | 3.48053323e-01 -3.90187223e+00 -4.23690214e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [59, 26, 47, 9, 39, 6, 5, 10, 60, 3, 7, 16, 42, 58, 23, 55, 11, 34, 62, 27, 44, 63, 52, 14, 29, 53, 1, 19, 31, 24, 41, 28, 48, 51, 17, 46, 38, 56, 36, 4, 45, 30, 12, 57, 20, 40, 35, 2, 32, 50, 49, 33, 22, 25, 61, 15, 37, 43, 13, 0, 8, 54, 18, 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)) = -1.72408126208 V(r_1,...,r_N) = -1.72408126208 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.31394645e-02 1.50611644e-02 2.62822019e-02 | 4.31394645e-02 1.50611644e-02 2.62822019e-02 1 -1.98447727e-02 -9.29657729e-02 3.93853563e-02 | -1.98447727e-02 -9.29657729e-02 3.93853563e-02 2 1.63678197e-02 1.21514466e-01 4.01221795e-02 | 1.63678197e-02 1.21514466e-01 4.01221795e-02 3 -2.52907578e-02 -9.37229019e-02 -5.51119509e-02 | -2.52907578e-02 -9.37229019e-02 -5.51119509e-02 4 -2.31829043e-02 9.16404475e-02 -6.26108689e-02 | -2.31829043e-02 9.16404475e-02 -6.26108689e-02 5 2.13918714e-02 3.56323872e-02 -1.13227328e-02 | 2.13918714e-02 3.56323872e-02 -1.13227328e-02 6 1.88047881e-02 -5.21996442e-03 -9.59818553e-03 | 1.88047881e-02 -5.21996442e-03 -9.59818553e-03 7 2.01405627e-02 3.60828035e-02 -5.34265457e-03 | 2.01405627e-02 3.60828035e-02 -5.34265457e-03 8 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 9 2.86180270e-02 -2.79707073e-02 3.58256936e-02 | 2.86180270e-02 -2.79707073e-02 3.58256936e-02 10 5.50215111e-02 2.92017491e-02 3.08687229e-02 | 5.50215111e-02 2.92017491e-02 3.08687229e-02 11 -5.50215111e-02 -2.92017491e-02 -3.08687229e-02 | -5.50215111e-02 -2.92017491e-02 -3.08687229e-02 12 2.66276979e-02 6.65580099e-02 -8.69225681e-03 | 2.66276979e-02 6.65580099e-02 -8.69225681e-03 13 -5.52457249e-02 -3.85873025e-02 -2.71334367e-02 | -5.52457249e-02 -3.85873025e-02 -2.71334367e-02 14 -2.13918714e-02 -3.56323872e-02 1.13227328e-02 | -2.13918714e-02 -3.56323872e-02 1.13227328e-02 15 8.87926064e-01 -1.31733866e+00 7.32974373e-01 | 8.87926064e-01 -1.31733866e+00 7.32974373e-01 16 2.83033786e-02 3.60222313e-02 3.80175115e-02 | 2.83033786e-02 3.60222313e-02 3.80175115e-02 17 -4.47074217e-02 -2.75277498e-02 -3.18363454e-02 | -4.47074217e-02 -2.75277498e-02 -3.18363454e-02 18 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 19 2.05142971e-02 -2.22044309e-02 1.18019523e-02 | 2.05142971e-02 -2.22044309e-02 1.18019523e-02 20 2.59746700e-02 -1.56816205e-02 5.57669656e-02 | 2.59746700e-02 -1.56816205e-02 5.57669656e-02 21 7.16964625e-02 -1.05708782e-01 -1.83545662e-02 | 7.16964625e-02 -1.05708782e-01 -1.83545662e-02 22 1.64040431e-02 -8.49448146e-03 -6.18116614e-03 | 1.64040431e-02 -8.49448146e-03 -6.18116614e-03 23 2.06931032e-02 -5.15519021e-03 2.85759718e-02 | 2.06931032e-02 -5.15519021e-03 2.85759718e-02 24 -9.99363742e-03 -3.63074392e-02 2.15312676e-02 | -9.99363742e-03 -3.63074392e-02 2.15312676e-02 25 6.02003403e-02 -2.42526361e-02 2.70670966e-02 | 6.02003403e-02 -2.42526361e-02 2.70670966e-02 26 1.18108910e-01 6.07331206e-02 7.01298205e-02 | 1.18108910e-01 6.07331206e-02 7.01298205e-02 27 -1.18108910e-01 -6.07331206e-02 -7.01298205e-02 | -1.18108910e-01 -6.07331206e-02 -7.01298205e-02 28 -1.98536113e-02 6.11753895e-02 -2.21599937e-03 | -1.98536113e-02 6.11753895e-02 -2.21599937e-03 29 -4.03467289e-02 -3.69227534e-02 -2.48510973e-02 | -4.03467289e-02 -3.69227534e-02 -2.48510973e-02 30 -2.05142971e-02 2.22044309e-02 -1.18019523e-02 | -2.05142971e-02 2.22044309e-02 -1.18019523e-02 31 1.15413486e-01 -1.05124093e-01 1.62588489e-01 | 1.15413486e-01 -1.05124093e-01 1.62588489e-01 32 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 33 -1.11023995e+00 2.64891389e+00 3.75724418e+00 | -1.11023995e+00 2.64891389e+00 3.75724418e+00 34 -1.41474813e-01 -3.86325153e-02 1.29462068e-01 | -1.41474813e-01 -3.86325153e-02 1.29462068e-01 35 3.93945201e-02 -1.26317107e-02 1.10406117e-01 | 3.93945201e-02 -1.26317107e-02 1.10406117e-01 36 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 37 5.32952641e-04 2.15625127e-02 -1.04635653e-02 | 5.32952641e-04 2.15625127e-02 -1.04635653e-02 38 1.25287284e+00 -2.59199363e+00 -3.88466796e+00 | 1.25287284e+00 -2.59199363e+00 -3.88466796e+00 39 -1.07928180e-03 -1.08308219e-02 -1.14312973e-02 | -1.07928180e-03 -1.08308219e-02 -1.14312973e-02 40 1.89137300e-02 2.86457738e-02 1.22220105e-02 | 1.89137300e-02 2.86457738e-02 1.22220105e-02 41 -1.89137300e-02 -2.86457738e-02 -1.22220105e-02 | -1.89137300e-02 -2.86457738e-02 -1.22220105e-02 42 -8.87926064e-01 1.31733866e+00 -7.32974373e-01 | -8.87926064e-01 1.31733866e+00 -7.32974373e-01 43 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 44 8.88431805e-02 8.89902630e-02 8.91815020e-02 | 8.88431805e-02 8.89902630e-02 8.91815020e-02 45 -8.88431805e-02 -8.89902630e-02 -8.91815020e-02 | -8.88431805e-02 -8.89902630e-02 -8.91815020e-02 46 -3.99274728e-02 -8.93080205e-03 -9.99425515e-02 | -3.99274728e-02 -8.93080205e-03 -9.99425515e-02 47 2.45504278e-01 8.84612541e-02 -1.47339460e-01 | 2.45504278e-01 8.84612541e-02 -1.47339460e-01 48 4.95439313e-02 8.15976456e-02 7.75579257e-02 | 4.95439313e-02 8.15976456e-02 7.75579257e-02 49 -3.38655153e-02 -9.86107232e-02 -6.02560362e-02 | -3.38655153e-02 -9.86107232e-02 -6.02560362e-02 50 -1.25790310e-02 1.05977824e-02 -1.57063966e-02 | -1.25790310e-02 1.05977824e-02 -1.57063966e-02 51 -8.11407228e-03 -5.44259215e-03 -1.28695752e-02 | -8.11407228e-03 -5.44259215e-03 -1.28695752e-02 52 -1.56784160e-02 1.70130776e-02 -1.73018895e-02 | -1.56784160e-02 1.70130776e-02 -1.73018895e-02 53 2.00542167e-02 9.03873096e-03 -1.86611968e-02 | 2.00542167e-02 9.03873096e-03 -1.86611968e-02 54 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 55 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 56 -1.17890491e-01 7.78506713e-02 -2.26767433e-02 | -1.17890491e-01 7.78506713e-02 -2.26767433e-02 57 -1.81024217e-01 1.42355366e-01 1.91967529e-01 | -1.81024217e-01 1.42355366e-01 1.91967529e-01 58 -9.42692797e-02 1.00334868e-01 -1.29402440e-01 | -9.42692797e-02 1.00334868e-01 -1.29402440e-01 59 -2.93044793e-02 -1.11695023e-02 -2.09133567e-02 | -2.93044793e-02 -1.11695023e-02 -2.09133567e-02 60 -2.45504278e-01 -8.84612541e-02 1.47339460e-01 | -2.45504278e-01 -8.84612541e-02 1.47339460e-01 61 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 62 1.69130273e-01 -1.35435369e-01 -1.85579025e-01 | 1.69130273e-01 -1.35435369e-01 -1.85579025e-01 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 = [22, 10, 7, 6, 37, 35, 3, 2, 57, 36, 1, 58, 49, 16, 27, 31, 13, 38, 33, 62, 39, 23, 0, 21, 63, 29, 61, 14, 30, 25, 28, 15, 48, 18, 42, 5, 9, 4, 17, 20, 53, 50, 34, 46, 45, 44, 43, 59, 32, 12, 41, 54, 55, 40, 51, 52, 60, 8, 11, 47, 56, 26, 19, 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)) = 173353.916126 V(r_1,...,r_N) = 173353.916126 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.05310539e+05 4.02098708e+05 1.02884778e+04 | 1.05310539e+05 4.02098708e+05 1.02884778e+04 1 -1.87974928e+03 7.93633129e+02 1.68127793e+02 | -1.87974928e+03 7.93633129e+02 1.68127793e+02 2 -9.54023574e+03 5.52294516e+03 -1.28369671e+04 | -9.54023574e+03 5.52294516e+03 -1.28369671e+04 3 -1.04932691e+05 -4.00842785e+05 -1.16947612e+04 | -1.04932691e+05 -4.00842785e+05 -1.16947612e+04 4 -1.25264527e+00 -1.00149520e+00 -1.27367999e+00 | -1.25264527e+00 -1.00149520e+00 -1.27367999e+00 5 -1.59665165e+06 -7.91617169e+05 -1.28974806e+06 | -1.59665165e+06 -7.91617169e+05 -1.28974806e+06 6 2.09200225e+04 -3.00898350e+04 -5.76026399e+02 | 2.09200225e+04 -3.00898350e+04 -5.76026399e+02 7 -5.16653133e-02 -3.12781433e-01 -1.37247129e-02 | -5.16653133e-02 -3.12781433e-01 -1.37247129e-02 8 1.19808933e+05 -2.88393958e+04 4.68949795e+03 | 1.19808933e+05 -2.88393958e+04 4.68949795e+03 9 1.51354531e+01 1.01562092e+01 6.97374677e+00 | 1.51354531e+01 1.01562092e+01 6.97374677e+00 10 -5.17666555e+01 6.01882510e+01 9.53536615e+01 | -5.17666555e+01 6.01882510e+01 9.53536615e+01 11 6.48979033e+01 -1.07121002e+01 -5.11605187e+00 | 6.48979033e+01 -1.07121002e+01 -5.11605187e+00 12 5.45722614e+00 -1.41402970e+01 -1.44309483e+01 | 5.45722614e+00 -1.41402970e+01 -1.44309483e+01 13 -4.22961090e+04 4.35380192e+04 1.27888700e+04 | -4.22961090e+04 4.35380192e+04 1.27888700e+04 14 1.87924904e+03 -7.94936250e+02 -1.67785393e+02 | 1.87924904e+03 -7.94936250e+02 -1.67785393e+02 15 -1.12834606e+02 -3.00234338e+01 -2.82926364e+01 | -1.12834606e+02 -3.00234338e+01 -2.82926364e+01 16 1.99652028e+03 9.87931398e+03 -6.94613261e+03 | 1.99652028e+03 9.87931398e+03 -6.94613261e+03 17 -8.30017694e+03 5.16244590e+03 -1.84959381e+04 | -8.30017694e+03 5.16244590e+03 -1.84959381e+04 18 -1.23667656e+01 -2.16296677e+01 -2.07610247e+01 | -1.23667656e+01 -2.16296677e+01 -2.07610247e+01 19 -4.63156410e+03 -1.14882460e+04 7.78093270e+03 | -4.63156410e+03 -1.14882460e+04 7.78093270e+03 20 7.22869676e+03 -8.45095445e+03 1.30383402e+04 | 7.22869676e+03 -8.45095445e+03 1.30383402e+04 21 -2.16051951e+04 2.94431796e+04 7.35048514e+02 | -2.16051951e+04 2.94431796e+04 7.35048514e+02 22 -1.98126423e-01 -6.18102671e-02 6.81992583e-02 | -1.98126423e-01 -6.18102671e-02 6.81992583e-02 23 2.22079381e+01 1.15247633e+01 -2.19170034e+01 | 2.22079381e+01 1.15247633e+01 -2.19170034e+01 24 4.68253868e+03 1.14402553e+04 -7.88412190e+03 | 4.68253868e+03 1.14402553e+04 -7.88412190e+03 25 2.19978712e+02 -1.13441019e+01 4.03011575e+02 | 2.19978712e+02 -1.13441019e+01 4.03011575e+02 26 -9.38807543e+02 8.54712760e+02 3.18783723e+02 | -9.38807543e+02 8.54712760e+02 3.18783723e+02 27 -3.71505307e-03 -5.52101706e-03 7.22837126e-03 | -3.71505307e-03 -5.52101706e-03 7.22837126e-03 28 -2.62333964e+03 -3.16124876e+03 -7.69869390e+03 | -2.62333964e+03 -3.16124876e+03 -7.69869390e+03 29 -1.65961484e+01 1.10352179e+00 -1.57955213e+00 | -1.65961484e+01 1.10352179e+00 -1.57955213e+00 30 1.03233452e-02 -7.90909751e-01 4.24230183e-01 | 1.03233452e-02 -7.90909751e-01 4.24230183e-01 31 1.28054680e+00 -1.36377376e+00 -1.96147484e+00 | 1.28054680e+00 -1.36377376e+00 -1.96147484e+00 32 2.63010238e+01 1.31725253e+01 -8.65684843e+00 | 2.63010238e+01 1.31725253e+01 -8.65684843e+00 33 -4.91371491e+00 5.49414974e+00 5.27794707e-01 | -4.91371491e+00 5.49414974e+00 5.27794707e-01 34 -9.57092895e+00 1.10556647e+01 2.60094885e+01 | -9.57092895e+00 1.10556647e+01 2.60094885e+01 35 -1.00033611e+01 -5.29612725e+00 -1.18997961e+01 | -1.00033611e+01 -5.29612725e+00 -1.18997961e+01 36 -2.02696252e+02 -4.58064538e+01 -7.60107696e+01 | -2.02696252e+02 -4.58064538e+01 -7.60107696e+01 37 3.41880537e+02 1.24022344e+02 -2.77002619e+01 | 3.41880537e+02 1.24022344e+02 -2.77002619e+01 38 8.27180139e+03 -5.19668401e+03 1.84791113e+04 | 8.27180139e+03 -5.19668401e+03 1.84791113e+04 39 7.61102836e-01 6.62637798e-01 9.62110855e-01 | 7.61102836e-01 6.62637798e-01 9.62110855e-01 40 -1.21982728e+05 1.93325550e+04 1.95975795e+03 | -1.21982728e+05 1.93325550e+04 1.95975795e+03 41 8.79120130e+06 1.96330684e+06 4.24260937e+06 | 8.79120130e+06 1.96330684e+06 4.24260937e+06 42 -8.79044882e+06 -1.96305001e+06 -4.24239691e+06 | -8.79044882e+06 -1.96305001e+06 -4.24239691e+06 43 1.01038654e-01 1.49459691e-01 1.13838716e+00 | 1.01038654e-01 1.49459691e-01 1.13838716e+00 44 -3.41821018e+02 -1.22774433e+02 3.46050120e+01 | -3.41821018e+02 -1.22774433e+02 3.46050120e+01 45 5.68740646e+00 2.36202237e+00 1.18166225e+01 | 5.68740646e+00 2.36202237e+00 1.18166225e+01 46 2.02398128e+02 1.48594716e+01 5.09352014e+01 | 2.02398128e+02 1.48594716e+01 5.09352014e+01 47 1.59881654e+06 7.92047769e+05 1.29122381e+06 | 1.59881654e+06 7.92047769e+05 1.29122381e+06 48 -3.70694541e+02 -1.23327243e+03 1.42329259e+03 | -3.70694541e+02 -1.23327243e+03 1.42329259e+03 49 3.07422614e+03 6.24558694e+01 -4.30704209e+03 | 3.07422614e+03 6.24558694e+01 -4.30704209e+03 50 -2.21424981e+01 -1.12402783e+01 2.19346136e+01 | -2.21424981e+01 -1.12402783e+01 2.19346136e+01 51 -2.13651242e+03 1.25975356e+03 -1.94814964e+03 | -2.13651242e+03 1.25975356e+03 -1.94814964e+03 52 -3.66416618e+03 -8.74206781e+02 4.89098150e+03 | -3.66416618e+03 -8.74206781e+02 4.89098150e+03 53 1.26806891e+01 1.27148391e+01 8.37768623e+00 | 1.26806891e+01 1.27148391e+01 8.37768623e+00 54 2.72702390e+03 -4.48691111e+02 1.36157969e+03 | 2.72702390e+03 -4.48691111e+02 1.36157969e+03 55 -1.35277963e+00 1.41205947e-01 1.53125355e+00 | -1.35277963e+00 1.41205947e-01 1.53125355e+00 56 3.51060543e+03 2.47160927e+03 7.24664565e+03 | 3.51060543e+03 2.47160927e+03 7.24664565e+03 57 1.29242994e+02 3.05714286e+01 3.23144250e+01 | 1.29242994e+02 3.05714286e+01 3.23144250e+01 58 -1.41997047e+03 1.43404822e+03 -4.37248319e+01 | -1.41997047e+03 1.43404822e+03 -4.37248319e+01 59 1.45598735e+06 -2.71641217e+06 1.79076612e+06 | 1.45598735e+06 -2.71641217e+06 1.79076612e+06 60 4.36635152e+04 -4.24480011e+04 -1.48533739e+04 | 4.36635152e+04 -4.24480011e+04 -1.48533739e+04 61 7.16090256e+01 -1.36966184e+02 1.16725706e+02 | 7.16090256e+01 -1.36966184e+02 1.16725706e+02 62 -1.57149021e+01 1.75340681e+00 -4.71268317e+00 | -1.57149021e+01 1.75340681e+00 -4.71268317e+00 63 -1.45597280e+06 2.71641289e+06 -1.79075947e+06 | -1.45597280e+06 2.71641289e+06 -1.79075947e+06 ------------------------------------------------------------------------------------------------------------------------- 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 = [18, 39, 56, 7, 62, 35, 34, 3, 40, 17, 25, 29, 55, 19, 31, 41, 44, 9, 0, 13, 33, 23, 36, 21, 61, 10, 48, 46, 37, 11, 63, 14, 53, 20, 6, 5, 22, 28, 54, 1, 8, 15, 50, 51, 16, 52, 27, 59, 26, 60, 42, 43, 45, 32, 38, 12, 2, 58, 57, 47, 49, 24, 4, 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)) = 70416511.0458 V(r_1,...,r_N) = 70416511.0458 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.53517638e+05 2.87224676e+03 -4.74663872e+05 | -7.53517638e+05 2.87224676e+03 -4.74663872e+05 1 6.84719043e+05 -1.06058086e+05 4.68100118e+05 | 6.84719043e+05 -1.06058086e+05 4.68100118e+05 2 7.41652204e+04 9.49652646e+04 -3.10975408e+03 | 7.41652204e+04 9.49652646e+04 -3.10975408e+03 3 1.53167180e+08 -3.04928087e+08 2.13102043e+08 | 1.53167180e+08 -3.04928087e+08 2.13102043e+08 4 -7.94066653e+03 -6.46229870e+03 -6.50921464e+03 | -7.94066653e+03 -6.46229870e+03 -6.50921464e+03 5 -9.82168538e+05 3.11162746e+05 -9.15881555e+05 | -9.82168538e+05 3.11162746e+05 -9.15881555e+05 6 -6.15396753e+03 8.81033005e+03 8.23913232e+03 | -6.15396753e+03 8.81033005e+03 8.23913232e+03 7 4.58149430e+06 -8.31858958e+06 -6.29291984e+06 | 4.58149430e+06 -8.31858958e+06 -6.29291984e+06 8 -1.16475285e+04 -1.53670731e+04 -6.82004972e+03 | -1.16475285e+04 -1.53670731e+04 -6.82004972e+03 9 -1.87186336e+05 -2.84455303e+05 2.53141940e+05 | -1.87186336e+05 -2.84455303e+05 2.53141940e+05 10 1.98391416e+05 2.99374118e+05 -2.47593676e+05 | 1.98391416e+05 2.99374118e+05 -2.47593676e+05 11 2.70940685e+03 -3.01293042e+03 -9.51366235e+02 | 2.70940685e+03 -3.01293042e+03 -9.51366235e+02 12 -9.52337882e+04 -5.87529265e+04 1.99624007e+04 | -9.52337882e+04 -5.87529265e+04 1.99624007e+04 13 1.01947142e+05 5.05763548e+04 -2.45569803e+04 | 1.01947142e+05 5.05763548e+04 -2.45569803e+04 14 3.88236692e+04 3.54716822e+04 -4.15401588e+04 | 3.88236692e+04 3.54716822e+04 -4.15401588e+04 15 -8.52422236e+05 5.95468392e+05 -1.67591168e+05 | -8.52422236e+05 5.95468392e+05 -1.67591168e+05 16 -1.94834539e+03 -6.48841897e+03 -5.81632869e+03 | -1.94834539e+03 -6.48841897e+03 -5.81632869e+03 17 -1.98946990e+04 -1.04191081e+05 5.36980621e+04 | -1.98946990e+04 -1.04191081e+05 5.36980621e+04 18 6.35501713e+04 8.11175838e+04 -9.12682687e+04 | 6.35501713e+04 8.11175838e+04 -9.12682687e+04 19 1.00030890e+03 7.18445134e+02 9.35445857e+01 | 1.00030890e+03 7.18445134e+02 9.35445857e+01 20 -6.92185227e+02 -9.37781229e+02 1.39750877e+03 | -6.92185227e+02 -9.37781229e+02 1.39750877e+03 21 -3.13714363e+05 2.34620403e+05 -2.09230547e+05 | -3.13714363e+05 2.34620403e+05 -2.09230547e+05 22 -4.57355953e+04 2.68100544e+04 3.85683093e+04 | -4.57355953e+04 2.68100544e+04 3.85683093e+04 23 1.94898806e+03 3.10087719e+03 3.98076776e+03 | 1.94898806e+03 3.10087719e+03 3.98076776e+03 24 -1.53196273e+08 3.04892343e+08 -2.13136893e+08 | -1.53196273e+08 3.04892343e+08 -2.13136893e+08 25 2.35266337e+04 3.47264926e+04 3.12234275e+04 | 2.35266337e+04 3.47264926e+04 3.12234275e+04 26 -1.71385858e+03 -6.19084129e+03 -3.88006989e+03 | -1.71385858e+03 -6.19084129e+03 -3.88006989e+03 27 1.73102205e+03 6.46578502e+03 3.58202693e+03 | 1.73102205e+03 6.46578502e+03 3.58202693e+03 28 -9.70323719e+02 -5.95437456e+03 -6.44183203e+03 | -9.70323719e+02 -5.95437456e+03 -6.44183203e+03 29 7.20873083e+03 8.33443104e+03 8.44105902e+03 | 7.20873083e+03 8.33443104e+03 8.44105902e+03 30 6.46474173e+04 2.77864001e+05 -1.91959085e+05 | 6.46474173e+04 2.77864001e+05 -1.91959085e+05 31 -6.99284033e+04 -2.44891338e+04 -9.56435145e+04 | -6.99284033e+04 -2.44891338e+04 -9.56435145e+04 32 -4.44963146e+04 -2.46208475e+04 -2.32513661e+04 | -4.44963146e+04 -2.46208475e+04 -2.32513661e+04 33 -7.27480144e+03 7.68516180e+04 -1.23878907e+05 | -7.27480144e+03 7.68516180e+04 -1.23878907e+05 34 3.44344624e+03 6.07474163e+03 -1.95019863e+03 | 3.44344624e+03 6.07474163e+03 -1.95019863e+03 35 7.46845454e+03 -1.43792209e+04 -1.21901847e+04 | 7.46845454e+03 -1.43792209e+04 -1.21901847e+04 36 4.56867581e+04 -6.16199160e+04 1.47802573e+05 | 4.56867581e+04 -6.16199160e+04 1.47802573e+05 37 3.78683684e+02 3.08518245e+02 1.53697882e+03 | 3.78683684e+02 3.08518245e+02 1.53697882e+03 38 -2.03479998e+08 -3.73139003e+08 -2.34760704e+08 | -2.03479998e+08 -3.73139003e+08 -2.34760704e+08 39 2.03479957e+08 3.73139031e+08 2.34760710e+08 | 2.03479957e+08 3.73139031e+08 2.34760710e+08 40 9.48254105e+05 -3.41304115e+05 9.63459700e+05 | 9.48254105e+05 -3.41304115e+05 9.63459700e+05 41 -2.26788985e+06 3.73517855e+06 -2.32311235e+06 | -2.26788985e+06 3.73517855e+06 -2.32311235e+06 42 8.52617629e+05 -5.93591008e+05 1.70782945e+05 | 8.52617629e+05 -5.93591008e+05 1.70782945e+05 43 1.87471230e+05 -1.46511090e+06 -1.90892297e+06 | 1.87471230e+05 -1.46511090e+06 -1.90892297e+06 44 2.27675120e+06 -3.74120936e+06 2.31953382e+06 | 2.27675120e+06 -3.74120936e+06 2.31953382e+06 45 5.83259458e+02 4.67767192e+02 7.15078664e+02 | 5.83259458e+02 4.67767192e+02 7.15078664e+02 46 -1.04686223e+04 3.83951724e+03 -7.33173438e+02 | -1.04686223e+04 3.83951724e+03 -7.33173438e+02 47 2.02776456e+03 1.92169377e+03 3.95738118e+03 | 2.02776456e+03 1.92169377e+03 3.95738118e+03 48 -4.58301439e+06 8.31775622e+06 6.29100049e+06 | -4.58301439e+06 8.31775622e+06 6.29100049e+06 49 -6.08301096e+05 -2.63275821e+05 3.55679077e+05 | -6.08301096e+05 -2.63275821e+05 3.55679077e+05 50 6.08156681e+05 2.64871559e+05 -3.55189104e+05 | 6.08156681e+05 2.64871559e+05 -3.55189104e+05 51 -2.59284174e+01 2.53391902e+02 8.30931640e+01 | -2.59284174e+01 2.53391902e+02 8.30931640e+01 52 -3.16932819e+04 -2.29887286e+04 -3.35403356e+04 | -3.16932819e+04 -2.29887286e+04 -3.35403356e+04 53 5.47251139e+03 2.27868692e+04 6.37689344e+04 | 5.47251139e+03 2.27868692e+04 6.37689344e+04 54 -1.13007892e+05 -7.40373674e+04 -1.98992249e+05 | -1.13007892e+05 -7.40373674e+04 -1.98992249e+05 55 1.12843837e+05 7.44206029e+04 1.99253300e+05 | 1.12843837e+05 7.44206029e+04 1.99253300e+05 56 2.42046880e+05 -5.05955224e+05 3.90253968e+05 | 2.42046880e+05 -5.05955224e+05 3.90253968e+05 57 4.31773183e+03 4.64313915e+03 6.45937746e+03 | 4.31773183e+03 4.64313915e+03 6.45937746e+03 58 -3.25626739e+05 2.44684603e+03 1.82876334e+05 | -3.25626739e+05 2.44684603e+03 1.82876334e+05 59 3.97001841e+05 2.33495307e+04 -8.68667486e+04 | 3.97001841e+05 2.33495307e+04 -8.68667486e+04 60 -1.84508758e+05 1.46397606e+06 1.91116186e+06 | -1.84508758e+05 1.46397606e+06 1.91116186e+06 61 1.05856492e+02 1.71517304e+02 2.10696963e+02 | 1.05856492e+02 1.71517304e+02 2.10696963e+02 62 1.55076181e+04 1.26817137e+04 -9.22750130e+03 | 1.55076181e+04 1.26817137e+04 -9.22750130e+03 63 3.10432957e+02 2.99012972e+02 1.12753407e+02 | 3.10432957e+02 2.99012972e+02 1.12753407e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Hg (Configuration in file "config-Hg.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [31, 20, 43, 62, 17, 57, 53, 28, 29, 13, 52, 44, 19, 9, 49, 24, 61, 4, 36, 12, 1, 27, 26, 38, 15, 33, 22, 21, 7, 8, 40, 0, 41, 25, 37, 59, 18, 34, 23, 51, 30, 32, 63, 2, 11, 60, 54, 56, 55, 14, 58, 39, 10, 6, 46, 48, 47, 5, 50, 35, 45, 16, 3, 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)) = 4018.71181633 V(r_1,...,r_N) = 4018.71181633 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 9.14639081e-03 -1.56853107e-02 -7.52525918e-03 | 9.14639081e-03 -1.56853107e-02 -7.52525918e-03 1 -1.21187600e+02 -4.40873974e+01 4.20234833e+01 | -1.21187600e+02 -4.40873974e+01 4.20234833e+01 2 1.17506483e+02 4.19364020e+01 -4.39644811e+01 | 1.17506483e+02 4.19364020e+01 -4.39644811e+01 3 1.95495098e+00 3.93231561e+00 8.12392086e-01 | 1.95495098e+00 3.93231561e+00 8.12392086e-01 4 3.85123472e-01 -5.23432841e-01 1.54358143e-01 | 3.85123472e-01 -5.23432841e-01 1.54358143e-01 5 -1.10102923e+02 -1.48341559e+02 4.79485625e+01 | -1.10102923e+02 -1.48341559e+02 4.79485625e+01 6 -1.52173672e+01 -1.35387894e+01 -1.74845399e+01 | -1.52173672e+01 -1.35387894e+01 -1.74845399e+01 7 -2.87959492e+01 -1.02058346e+01 5.25383304e+01 | -2.87959492e+01 -1.02058346e+01 5.25383304e+01 8 -4.59335941e+01 -7.56567362e+01 -6.03158787e+01 | -4.59335941e+01 -7.56567362e+01 -6.03158787e+01 9 4.44383248e+01 7.45047135e+01 6.11122312e+01 | 4.44383248e+01 7.45047135e+01 6.11122312e+01 10 -9.14649808e+00 -7.00255750e+00 -1.31751466e+01 | -9.14649808e+00 -7.00255750e+00 -1.31751466e+01 11 1.04137617e+01 8.31795480e+00 1.26348543e+01 | 1.04137617e+01 8.31795480e+00 1.26348543e+01 12 -6.45688435e-01 -7.04196792e-01 -1.09266942e+00 | -6.45688435e-01 -7.04196792e-01 -1.09266942e+00 13 4.85751024e-01 8.63070414e-01 1.08299773e+00 | 4.85751024e-01 8.63070414e-01 1.08299773e+00 14 1.09596073e+02 1.44016886e+02 -4.89691321e+01 | 1.09596073e+02 1.44016886e+02 -4.89691321e+01 15 -3.58966928e+00 3.92588465e+00 -2.29974445e+00 | -3.58966928e+00 3.92588465e+00 -2.29974445e+00 16 -5.84146692e-02 -8.99661751e-02 -1.50369654e-01 | -5.84146692e-02 -8.99661751e-02 -1.50369654e-01 17 7.52282418e+01 -1.77195001e+02 -1.82020291e+02 | 7.52282418e+01 -1.77195001e+02 -1.82020291e+02 18 -5.05352810e+01 -4.60251330e+01 1.62177344e+01 | -5.05352810e+01 -4.60251330e+01 1.62177344e+01 19 5.09972724e+01 4.65040586e+01 -1.66614940e+01 | 5.09972724e+01 4.65040586e+01 -1.66614940e+01 20 -4.34542693e+01 -2.43244784e+02 -4.68667290e+01 | -4.34542693e+01 -2.43244784e+02 -4.68667290e+01 21 1.60868604e+02 2.43755873e+02 4.57794418e+01 | 1.60868604e+02 2.43755873e+02 4.57794418e+01 22 -5.83484556e+02 -6.70431479e+02 -1.30314264e+02 | -5.83484556e+02 -6.70431479e+02 -1.30314264e+02 23 4.35337552e+02 8.68441049e+02 2.61154244e+02 | 4.35337552e+02 8.68441049e+02 2.61154244e+02 24 4.67449935e-01 5.84269502e-01 -1.05549960e+00 | 4.67449935e-01 5.84269502e-01 -1.05549960e+00 25 -1.51536045e+01 -2.93326140e+00 1.28861325e+01 | -1.51536045e+01 -2.93326140e+00 1.28861325e+01 26 1.55309643e+01 2.60354130e+00 -1.30841409e+01 | 1.55309643e+01 2.60354130e+00 -1.30841409e+01 27 -7.70141677e-02 -9.22856143e-02 4.08142440e-02 | -7.70141677e-02 -9.22856143e-02 4.08142440e-02 28 -1.56635883e-01 -5.60557431e-02 -8.20585934e-01 | -1.56635883e-01 -5.60557431e-02 -8.20585934e-01 29 9.32059172e+01 -3.51331003e+01 -5.08303512e+01 | 9.32059172e+01 -3.51331003e+01 -5.08303512e+01 30 -4.59351298e+00 -2.07632818e+00 -3.15055680e+00 | -4.59351298e+00 -2.07632818e+00 -3.15055680e+00 31 -8.01181225e+00 1.74150379e+01 -1.14438730e+01 | -8.01181225e+00 1.74150379e+01 -1.14438730e+01 32 -6.56036014e-01 -8.23739399e-01 -9.71404561e-01 | -6.56036014e-01 -8.23739399e-01 -9.71404561e-01 33 3.03872769e+01 -4.56894180e+01 -1.78078995e+01 | 3.03872769e+01 -4.56894180e+01 -1.78078995e+01 34 -4.93723186e-01 4.65090950e-01 4.32721624e-01 | -4.93723186e-01 4.65090950e-01 4.32721624e-01 35 -1.92110180e+01 -3.88165900e+01 2.55505610e+01 | -1.92110180e+01 -3.88165900e+01 2.55505610e+01 36 -5.65850683e+00 -6.08946555e+00 -1.14976000e+01 | -5.65850683e+00 -6.08946555e+00 -1.14976000e+01 37 5.70899297e+00 5.77825366e+00 1.18444949e+01 | 5.70899297e+00 5.77825366e+00 1.18444949e+01 38 -3.22379447e+01 3.55241820e+01 8.29234436e+00 | -3.22379447e+01 3.55241820e+01 8.29234436e+00 39 -1.20457833e+00 1.06739730e+01 1.13201218e+01 | -1.20457833e+00 1.06739730e+01 1.13201218e+01 40 -5.51509397e+01 -3.14524475e+01 -6.25708529e+00 | -5.51509397e+01 -3.14524475e+01 -6.25708529e+00 41 5.50259705e+01 3.19019628e+01 5.57217462e+00 | 5.50259705e+01 3.19019628e+01 5.57217462e+00 42 -1.08617998e+01 -1.43743758e+01 -2.70294863e+00 | -1.08617998e+01 -1.43743758e+01 -2.70294863e+00 43 1.96939247e+01 9.58186117e+00 6.39097467e+00 | 1.96939247e+01 9.58186117e+00 6.39097467e+00 44 -4.69890426e-01 -1.00118931e+00 -5.28332274e-01 | -4.69890426e-01 -1.00118931e+00 -5.28332274e-01 45 7.42065087e-01 8.39436579e-01 9.92409154e-01 | 7.42065087e-01 8.39436579e-01 9.92409154e-01 46 -2.02579086e+03 -4.16368506e+03 -5.59848224e+03 | -2.02579086e+03 -4.16368506e+03 -5.59848224e+03 47 2.02589325e+03 4.16345350e+03 5.59852352e+03 | 2.02589325e+03 4.16345350e+03 5.59852352e+03 48 -6.28006347e+00 8.60575814e+00 5.37391609e+00 | -6.28006347e+00 8.60575814e+00 5.37391609e+00 49 -1.21486866e-01 1.90636636e+00 -2.33373595e+00 | -1.21486866e-01 1.90636636e+00 -2.33373595e+00 50 5.81486493e+00 -6.61719686e+00 1.22868074e+01 | 5.81486493e+00 -6.61719686e+00 1.22868074e+01 51 -2.80510790e+00 1.50506227e-01 -3.21853275e+00 | -2.80510790e+00 1.50506227e-01 -3.21853275e+00 52 4.16951573e+00 -1.96793689e+00 1.67980807e+00 | 4.16951573e+00 -1.96793689e+00 1.67980807e+00 53 -1.62607917e+01 -3.00194012e+01 1.45368347e+01 | -1.62607917e+01 -3.00194012e+01 1.45368347e+01 54 -5.67182367e+00 -4.73583783e+00 -6.59477174e-01 | -5.67182367e+00 -4.73583783e+00 -6.59477174e-01 55 4.83697950e+00 5.41236948e+00 1.28378694e+00 | 4.83697950e+00 5.41236948e+00 1.28378694e+00 56 1.97396352e+01 3.88799103e+01 -2.64339426e+01 | 1.97396352e+01 3.88799103e+01 -2.64339426e+01 57 -2.05924795e+02 1.72956362e+03 -5.53037646e+02 | -2.05924795e+02 1.72956362e+03 -5.53037646e+02 58 -8.04498577e+01 2.08130451e+01 6.58478101e+01 | -8.04498577e+01 2.08130451e+01 6.58478101e+01 59 8.39740555e-02 9.55647604e-02 1.02472709e-01 | 8.39740555e-02 9.55647604e-02 1.02472709e-01 60 2.01905154e+02 -1.72729378e+03 5.54897137e+02 | 2.01905154e+02 -1.72729378e+03 5.54897137e+02 61 -7.28322131e-02 -2.71028256e-02 -8.06032680e-02 | -7.28322131e-02 -2.71028256e-02 -8.06032680e-02 62 -1.77655726e+04 -2.46256055e+04 -9.66505507e+03 | -1.77655726e+04 -2.46256055e+04 -9.66505507e+03 63 1.77846118e+04 2.46551061e+04 9.65346031e+03 | 1.77846118e+04 2.46551061e+04 9.65346031e+03 ------------------------------------------------------------------------------------------------------------------------- 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, 32, 57, 51, 13, 30, 56, 8, 7, 21, 25, 36, 28, 4, 0, 53, 61, 20, 58, 23, 17, 9, 40, 19, 37, 10, 34, 48, 12, 42, 5, 62, 1, 39, 26, 38, 11, 24, 35, 33, 22, 43, 29, 41, 50, 49, 55, 59, 27, 45, 44, 3, 60, 15, 63, 46, 6, 2, 18, 47, 52, 16, 31, 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)) = 506783.309774 V(r_1,...,r_N) = 506783.309774 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.68890042e+02 -1.55069111e+02 -1.83372825e+02 | -1.68890042e+02 -1.55069111e+02 -1.83372825e+02 1 1.76613657e+05 -7.62953127e+04 -1.55250980e+05 | 1.76613657e+05 -7.62953127e+04 -1.55250980e+05 2 -4.85174496e+05 -2.19792736e+05 -1.50900452e+05 | -4.85174496e+05 -2.19792736e+05 -1.50900452e+05 3 4.89604015e+05 2.22184144e+05 1.47148605e+05 | 4.89604015e+05 2.22184144e+05 1.47148605e+05 4 8.29618698e+03 -2.39920739e+04 1.40675782e+04 | 8.29618698e+03 -2.39920739e+04 1.40675782e+04 5 4.79150056e+04 -5.12768519e+04 -8.50532482e+04 | 4.79150056e+04 -5.12768519e+04 -8.50532482e+04 6 -1.90830522e+05 9.09983747e+04 1.45125767e+05 | -1.90830522e+05 9.09983747e+04 1.45125767e+05 7 3.29522075e+01 2.53285910e+01 7.51563208e+02 | 3.29522075e+01 2.53285910e+01 7.51563208e+02 8 -5.59733145e+04 -9.75160817e+04 -7.16172139e+04 | -5.59733145e+04 -9.75160817e+04 -7.16172139e+04 9 5.11411847e+04 9.02396303e+04 7.44979467e+04 | 5.11411847e+04 9.02396303e+04 7.44979467e+04 10 1.91298033e+03 5.99243143e+03 -4.78197251e+03 | 1.91298033e+03 5.99243143e+03 -4.78197251e+03 11 3.26825875e+03 5.49667821e+02 1.28156211e+03 | 3.26825875e+03 5.49667821e+02 1.28156211e+03 12 -8.79481631e+04 -1.09484782e+05 -1.59494913e+05 | -8.79481631e+04 -1.09484782e+05 -1.59494913e+05 13 8.83664985e+04 9.20759506e+04 1.48456417e+05 | 8.83664985e+04 9.20759506e+04 1.48456417e+05 14 -4.06708042e+05 -2.06906295e+05 -4.29423340e+05 | -4.06708042e+05 -2.06906295e+05 -4.29423340e+05 15 4.07148822e+05 2.07657673e+05 4.28403444e+05 | 4.07148822e+05 2.07657673e+05 4.28403444e+05 16 -2.79109529e+02 -2.73882791e+02 -2.73200579e+02 | -2.79109529e+02 -2.73882791e+02 -2.73200579e+02 17 -5.29379990e+05 -3.52176214e+05 4.08349582e+05 | -5.29379990e+05 -3.52176214e+05 4.08349582e+05 18 5.26758578e+05 3.53282075e+05 -4.13077198e+05 | 5.26758578e+05 3.53282075e+05 -4.13077198e+05 19 -4.50535091e+04 4.22365288e+04 -5.09497615e+04 | -4.50535091e+04 4.22365288e+04 -5.09497615e+04 20 3.15276269e+03 -2.02139811e+03 2.79347338e+03 | 3.15276269e+03 -2.02139811e+03 2.79347338e+03 21 1.22512757e+04 3.90682655e+04 -3.15214117e+04 | 1.22512757e+04 3.90682655e+04 -3.15214117e+04 22 -2.70549229e+03 -2.18799419e+03 1.70231430e+03 | -2.70549229e+03 -2.18799419e+03 1.70231430e+03 23 6.13782779e+02 3.28162014e+03 8.24192194e+02 | 6.13782779e+02 3.28162014e+03 8.24192194e+02 24 -3.28605759e+03 4.21135927e+03 -5.64151773e+03 | -3.28605759e+03 4.21135927e+03 -5.64151773e+03 25 3.42838346e+03 5.60292630e+02 1.80736780e+03 | 3.42838346e+03 5.60292630e+02 1.80736780e+03 26 -5.39903389e+03 -6.60468886e+03 -6.50176679e+03 | -5.39903389e+03 -6.60468886e+03 -6.50176679e+03 27 5.45003820e+03 6.69631055e+03 6.45344712e+03 | 5.45003820e+03 6.69631055e+03 6.45344712e+03 28 -7.44045444e+03 -2.06119271e+04 -4.31420707e+04 | -7.44045444e+03 -2.06119271e+04 -4.31420707e+04 29 1.12807862e+04 1.79567592e+04 4.22964691e+04 | 1.12807862e+04 1.79567592e+04 4.22964691e+04 30 4.45283118e+04 -4.06917589e+04 4.86246004e+04 | 4.45283118e+04 -4.06917589e+04 4.86246004e+04 31 9.57682205e+02 1.30681839e+03 1.32584268e+03 | 9.57682205e+02 1.30681839e+03 1.32584268e+03 32 -2.49122584e+03 -3.86554501e+03 -2.27098318e+03 | -2.49122584e+03 -3.86554501e+03 -2.27098318e+03 33 1.38311469e+03 4.04060259e+03 1.70263939e+03 | 1.38311469e+03 4.04060259e+03 1.70263939e+03 34 -4.90002356e+04 5.14654981e+04 8.41357292e+04 | -4.90002356e+04 5.14654981e+04 8.41357292e+04 35 -3.06335212e+03 -2.91231730e+03 6.27069757e+03 | -3.06335212e+03 -2.91231730e+03 6.27069757e+03 36 -5.92259338e+02 -1.86048657e+03 -2.41981731e+03 | -5.92259338e+02 -1.86048657e+03 -2.41981731e+03 37 -3.90245771e+02 -6.88267939e+02 4.15023974e+03 | -3.90245771e+02 -6.88267939e+02 4.15023974e+03 38 -2.93754319e+04 -7.52537549e+04 -1.14222353e+04 | -2.93754319e+04 -7.52537549e+04 -1.14222353e+04 39 2.77833375e+04 7.42783080e+04 1.24679557e+04 | 2.77833375e+04 7.42783080e+04 1.24679557e+04 40 -2.56391201e+03 -5.52636188e+03 -9.51561170e+02 | -2.56391201e+03 -5.52636188e+03 -9.51561170e+02 41 -6.47593842e+02 2.38758993e+03 3.48217327e+03 | -6.47593842e+02 2.38758993e+03 3.48217327e+03 42 3.94091177e+03 1.65024190e+04 8.27514492e+03 | 3.94091177e+03 1.65024190e+04 8.27514492e+03 43 1.16563021e+05 -1.24354226e+05 -1.06877818e+05 | 1.16563021e+05 -1.24354226e+05 -1.06877818e+05 44 -5.04423942e+03 -4.39754151e+03 -2.79526008e+03 | -5.04423942e+03 -4.39754151e+03 -2.79526008e+03 45 5.07093495e+03 4.36856048e+03 2.81545483e+03 | 5.07093495e+03 4.36856048e+03 2.81545483e+03 46 -2.48166929e+04 -2.20368478e+04 -1.22788192e+04 | -2.48166929e+04 -2.20368478e+04 -1.22788192e+04 47 2.63287318e+04 2.36521915e+04 1.13139396e+04 | 2.63287318e+04 2.36521915e+04 1.13139396e+04 48 -4.36763191e+03 -8.22056859e+03 -7.75586543e+03 | -4.36763191e+03 -8.22056859e+03 -7.75586543e+03 49 4.36073458e+03 6.95816319e+03 5.13138675e+03 | 4.36073458e+03 6.95816319e+03 5.13138675e+03 50 -3.51515568e+04 3.19907679e+04 1.28206749e+04 | -3.51515568e+04 3.19907679e+04 1.28206749e+04 51 -4.05551189e+05 1.61980637e+05 -1.22731235e+05 | -4.05551189e+05 1.61980637e+05 -1.22731235e+05 52 -2.64601741e+03 -2.43823012e+03 -1.81914222e+03 | -2.64601741e+03 -2.43823012e+03 -1.81914222e+03 53 4.89668117e+03 2.56725855e+03 3.56347797e+03 | 4.89668117e+03 2.56725855e+03 3.56347797e+03 54 -7.11333585e+03 -6.27156405e+02 -1.54625600e+03 | -7.11333585e+03 -6.27156405e+02 -1.54625600e+03 55 5.36742988e+03 2.99486349e+03 3.62796946e+03 | 5.36742988e+03 2.99486349e+03 3.62796946e+03 56 2.31070221e+04 -6.97512522e+04 8.59076905e+03 | 2.31070221e+04 -6.97512522e+04 8.59076905e+03 57 1.90028108e+03 -2.22424759e+03 1.00401260e+03 | 1.90028108e+03 -2.22424759e+03 1.00401260e+03 58 -9.37213209e+02 2.27960424e+03 2.31386245e+03 | -9.37213209e+02 2.27960424e+03 2.31386245e+03 59 7.58054777e+02 1.27782886e+03 8.17235811e+02 | 7.58054777e+02 1.27782886e+03 8.17235811e+02 60 -1.15566624e+05 1.26295111e+05 1.08056676e+05 | -1.15566624e+05 1.26295111e+05 1.08056676e+05 61 1.63341036e+02 3.76683993e+02 5.35107904e+02 | 1.63341036e+02 3.76683993e+02 5.35107904e+02 62 4.00153615e+05 -1.62058551e+05 1.18407841e+05 | 4.00153615e+05 -1.62058551e+05 1.18407841e+05 63 5.16745730e+03 4.46310477e+03 7.28825170e+03 | 5.16745730e+03 4.46310477e+03 7.28825170e+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 = [49, 52, 58, 6, 48, 14, 3, 13, 62, 18, 55, 39, 15, 7, 5, 12, 46, 57, 9, 63, 23, 50, 61, 20, 32, 40, 44, 43, 35, 56, 45, 41, 24, 36, 60, 28, 33, 53, 51, 11, 25, 31, 54, 27, 26, 30, 16, 59, 4, 0, 21, 38, 1, 37, 42, 10, 29, 17, 2, 47, 34, 22, 8, 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)) = 159683.080064 V(r_1,...,r_N) = 159683.080064 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.71655403e+02 -3.65610072e+02 -5.59634115e+02 | -7.71655403e+02 -3.65610072e+02 -5.59634115e+02 1 -7.35744501e+03 -9.28426438e+03 8.72467881e+03 | -7.35744501e+03 -9.28426438e+03 8.72467881e+03 2 7.04006114e+03 7.56858286e+03 -1.02350947e+04 | 7.04006114e+03 7.56858286e+03 -1.02350947e+04 3 1.08828672e+03 2.09541401e+03 2.08427849e+03 | 1.08828672e+03 2.09541401e+03 2.08427849e+03 4 -9.99409138e+04 -1.54335075e+05 7.87851549e+03 | -9.99409138e+04 -1.54335075e+05 7.87851549e+03 5 9.97229404e+04 1.54255021e+05 -7.91029739e+03 | 9.97229404e+04 1.54255021e+05 -7.91029739e+03 6 -5.40655785e+01 -2.36321637e+01 -1.29936500e+02 | -5.40655785e+01 -2.36321637e+01 -1.29936500e+02 7 -2.21411445e+01 -1.71240870e+02 1.61781213e+02 | -2.21411445e+01 -1.71240870e+02 1.61781213e+02 8 -1.00645553e+05 -1.34944032e+05 -9.28176501e+04 | -1.00645553e+05 -1.34944032e+05 -9.28176501e+04 9 1.00132700e+05 1.31695170e+05 9.03243254e+04 | 1.00132700e+05 1.31695170e+05 9.03243254e+04 10 1.35275719e+03 7.82713912e+02 -8.47067269e+02 | 1.35275719e+03 7.82713912e+02 -8.47067269e+02 11 5.98218281e+03 -1.05637056e+04 -1.07870829e+04 | 5.98218281e+03 -1.05637056e+04 -1.07870829e+04 12 -1.90996803e+04 -1.40348938e+04 -2.56391478e+04 | -1.90996803e+04 -1.40348938e+04 -2.56391478e+04 13 1.90831854e+04 1.40481151e+04 2.56383012e+04 | 1.90831854e+04 1.40481151e+04 2.56383012e+04 14 -7.28413025e+02 2.45076452e+03 3.19003252e+03 | -7.28413025e+02 2.45076452e+03 3.19003252e+03 15 6.19792918e+04 -5.23329763e+04 -4.62972612e+04 | 6.19792918e+04 -5.23329763e+04 -4.62972612e+04 16 -7.10516165e+02 -3.61679551e+02 -5.31760954e+02 | -7.10516165e+02 -3.61679551e+02 -5.31760954e+02 17 6.34619864e+02 2.64808286e+02 6.02836005e+02 | 6.34619864e+02 2.64808286e+02 6.02836005e+02 18 -3.24119273e+03 -7.13022012e+03 -5.12452902e+03 | -3.24119273e+03 -7.13022012e+03 -5.12452902e+03 19 3.33530876e+03 7.20737828e+03 5.07213622e+03 | 3.33530876e+03 7.20737828e+03 5.07213622e+03 20 -3.12863864e+03 -1.68728372e+03 -1.57009048e+03 | -3.12863864e+03 -1.68728372e+03 -1.57009048e+03 21 2.11635237e+03 2.95907209e+03 7.64417589e+02 | 2.11635237e+03 2.95907209e+03 7.64417589e+02 22 -1.94768530e+00 1.14693130e+00 1.72208230e+00 | -1.94768530e+00 1.14693130e+00 1.72208230e+00 23 -3.98499520e+01 6.31764300e+01 -1.55137373e+01 | -3.98499520e+01 6.31764300e+01 -1.55137373e+01 24 -7.73983595e+04 -1.26463724e+05 -6.18325686e+04 | -7.73983595e+04 -1.26463724e+05 -6.18325686e+04 25 7.72897280e+04 1.26299275e+05 6.18624254e+04 | 7.72897280e+04 1.26299275e+05 6.18624254e+04 26 -6.41591212e+04 -3.10550778e+04 -5.25507873e+04 | -6.41591212e+04 -3.10550778e+04 -5.25507873e+04 27 6.42732507e+04 3.11960607e+04 5.25323749e+04 | 6.42732507e+04 3.11960607e+04 5.25323749e+04 28 -6.02930527e+03 1.05270234e+04 1.07760681e+04 | -6.02930527e+03 1.05270234e+04 1.07760681e+04 29 3.58847696e+01 6.58022095e+01 2.81582695e+01 | 3.58847696e+01 6.58022095e+01 2.81582695e+01 30 -6.24138323e+02 -5.01152803e+02 -1.72652017e+02 | -6.24138323e+02 -5.01152803e+02 -1.72652017e+02 31 6.15404088e+02 4.94193352e+02 1.91478767e+02 | 6.15404088e+02 4.94193352e+02 1.91478767e+02 32 3.61385167e+00 3.90155835e+00 -7.67058423e+00 | 3.61385167e+00 3.90155835e+00 -7.67058423e+00 33 -3.47932500e+03 -2.67967144e+03 3.28729213e+03 | -3.47932500e+03 -2.67967144e+03 3.28729213e+03 34 3.40995549e+03 2.76021611e+03 -3.33258831e+03 | 3.40995549e+03 2.76021611e+03 -3.33258831e+03 35 5.98805835e+04 -4.98567391e+04 -6.91881981e+04 | 5.98805835e+04 -4.98567391e+04 -6.91881981e+04 36 -1.25384928e+02 -3.70051000e+02 -9.60979948e+01 | -1.25384928e+02 -3.70051000e+02 -9.60979948e+01 37 -8.37136621e+02 -6.53164676e+02 2.15881149e+03 | -8.37136621e+02 -6.53164676e+02 2.15881149e+03 38 -1.85989743e+03 -2.50670100e+03 -4.43350575e+02 | -1.85989743e+03 -2.50670100e+03 -4.43350575e+02 39 5.36874048e+02 1.74245839e+03 1.33080105e+03 | 5.36874048e+02 1.74245839e+03 1.33080105e+03 40 -8.28172192e+00 -4.42728916e+01 -1.93665612e+01 | -8.28172192e+00 -4.42728916e+01 -1.93665612e+01 41 7.64412426e+03 -5.50745182e+03 -1.82788309e+03 | 7.64412426e+03 -5.50745182e+03 -1.82788309e+03 42 1.31183392e+02 -6.93040219e+01 3.42354650e+00 | 1.31183392e+02 -6.93040219e+01 3.42354650e+00 43 1.23062802e+03 -3.94391916e+02 -1.54180887e+02 | 1.23062802e+03 -3.94391916e+02 -1.54180887e+02 44 -5.42988582e+03 -5.19847256e+03 -1.07962356e+04 | -5.42988582e+03 -5.19847256e+03 -1.07962356e+04 45 5.46103889e+03 5.18503657e+03 1.07978949e+04 | 5.46103889e+03 5.18503657e+03 1.07978949e+04 46 -6.62805292e+03 6.47153881e+03 -5.84100381e+01 | -6.62805292e+03 6.47153881e+03 -5.84100381e+01 47 -3.60368952e+02 -1.76600822e+02 6.43755633e+02 | -3.60368952e+02 -1.76600822e+02 6.43755633e+02 48 -4.58340902e+01 4.26005450e+01 1.79333572e+01 | -4.58340902e+01 4.26005450e+01 1.79333572e+01 49 -1.14219461e+05 -3.76413926e+05 3.39603876e+05 | -1.14219461e+05 -3.76413926e+05 3.39603876e+05 50 1.14244744e+05 3.76386901e+05 -3.39585270e+05 | 1.14244744e+05 3.76386901e+05 -3.39585270e+05 51 -1.25777531e+00 -1.12342785e+01 -3.38842544e+00 | -1.25777531e+00 -1.12342785e+01 -3.38842544e+00 52 -5.85524617e+04 5.06431098e+04 6.83107007e+04 | -5.85524617e+04 5.06431098e+04 6.83107007e+04 53 -1.16475176e+03 -1.76897072e+03 9.47386015e+02 | -1.16475176e+03 -1.76897072e+03 9.47386015e+02 54 -2.48897509e+02 -5.79163200e+02 -1.20083411e+03 | -2.48897509e+02 -5.79163200e+02 -1.20083411e+03 55 2.50848251e+02 5.81860657e+02 1.20075726e+03 | 2.50848251e+02 5.81860657e+02 1.20075726e+03 56 -6.08408304e+04 5.13172175e+04 4.70364027e+04 | -6.08408304e+04 5.13172175e+04 4.70364027e+04 57 -1.42087533e+03 -8.46781228e+02 3.77209446e+02 | -1.42087533e+03 -8.46781228e+02 3.77209446e+02 58 3.72134340e+01 -1.20144195e+03 -2.03810073e+03 | 3.72134340e+01 -1.20144195e+03 -2.03810073e+03 59 1.39056064e+03 2.00806718e+03 1.50195784e+03 | 1.39056064e+03 2.00806718e+03 1.50195784e+03 60 -8.86244635e+02 5.75804031e+02 -4.99548781e+02 | -8.86244635e+02 5.75804031e+02 -4.99548781e+02 61 -7.53067342e+00 -1.37930049e+00 -6.97327900e+00 | -7.53067342e+00 -1.37930049e+00 -6.97327900e+00 62 1.02248120e+03 1.69426217e+03 -8.51879975e+02 | 1.02248120e+03 1.69426217e+03 -8.51879975e+02 63 1.43610934e+02 1.47593003e+02 7.93179131e+01 | 1.43610934e+02 1.47593003e+02 7.93179131e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [48, 21, 7, 11, 27, 54, 18, 2, 60, 15, 62, 3, 49, 29, 44, 9, 30, 58, 6, 33, 51, 1, 35, 26, 43, 40, 23, 4, 31, 13, 16, 28, 36, 19, 41, 22, 32, 38, 37, 63, 25, 34, 56, 24, 14, 61, 59, 50, 0, 12, 47, 20, 57, 55, 5, 53, 42, 52, 17, 46, 8, 45, 10, 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)) = 29335.5019893 V(r_1,...,r_N) = 29335.5019893 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.12362094e+03 -7.24339591e+03 -5.02006743e+03 | -4.12362094e+03 -7.24339591e+03 -5.02006743e+03 1 4.11642912e+03 7.25802624e+03 4.99789310e+03 | 4.11642912e+03 7.25802624e+03 4.99789310e+03 2 -5.97590805e+02 -6.05218577e+02 -2.03468031e+03 | -5.97590805e+02 -6.05218577e+02 -2.03468031e+03 3 -3.07048960e+02 7.16535726e+02 1.42223571e+03 | -3.07048960e+02 7.16535726e+02 1.42223571e+03 4 -9.12787670e+00 -1.99655316e+01 3.76486303e+00 | -9.12787670e+00 -1.99655316e+01 3.76486303e+00 5 -3.04231524e+03 -2.00136742e+03 -1.13784837e+04 | -3.04231524e+03 -2.00136742e+03 -1.13784837e+04 6 -7.07265732e+01 -5.49929975e+00 -4.26585206e+01 | -7.07265732e+01 -5.49929975e+00 -4.26585206e+01 7 4.20448877e+03 -5.07075075e+02 -1.80708488e+03 | 4.20448877e+03 -5.07075075e+02 -1.80708488e+03 8 -5.53733197e+02 -4.46209288e+02 -6.52783131e+02 | -5.53733197e+02 -4.46209288e+02 -6.52783131e+02 9 -4.08487013e+03 -3.47225936e+03 6.58240761e+03 | -4.08487013e+03 -3.47225936e+03 6.58240761e+03 10 4.63388185e+03 3.92250373e+03 -5.92248462e+03 | 4.63388185e+03 3.92250373e+03 -5.92248462e+03 11 1.77352176e+02 -1.40013590e+01 -1.04505391e+02 | 1.77352176e+02 -1.40013590e+01 -1.04505391e+02 12 -1.19287446e+02 -1.67378962e+03 -6.33002610e+02 | -1.19287446e+02 -1.67378962e+03 -6.33002610e+02 13 2.58685373e+02 1.60640618e+03 4.41904700e+02 | 2.58685373e+02 1.60640618e+03 4.41904700e+02 14 5.79062114e+02 -2.60782161e+02 5.28711499e+02 | 5.79062114e+02 -2.60782161e+02 5.28711499e+02 15 -4.99116351e+02 2.61817691e+02 3.30074744e+01 | -4.99116351e+02 2.61817691e+02 3.30074744e+01 16 -9.79186594e+03 -9.68729415e+03 -1.87353324e+04 | -9.79186594e+03 -9.68729415e+03 -1.87353324e+04 17 9.09990859e+03 9.64142490e+03 1.80678774e+04 | 9.09990859e+03 9.64142490e+03 1.80678774e+04 18 -1.21243966e+02 -2.68532272e+02 -2.12334990e+02 | -1.21243966e+02 -2.68532272e+02 -2.12334990e+02 19 7.65078271e+01 3.15788813e+02 1.93855873e+02 | 7.65078271e+01 3.15788813e+02 1.93855873e+02 20 7.66688401e+02 -1.71985660e+02 4.64689974e+02 | 7.66688401e+02 -1.71985660e+02 4.64689974e+02 21 1.07902719e+03 -6.58248732e+02 -1.61476514e+02 | 1.07902719e+03 -6.58248732e+02 -1.61476514e+02 22 -2.53412027e+02 -3.75313831e+01 -5.67017133e+01 | -2.53412027e+02 -3.75313831e+01 -5.67017133e+01 23 -1.10723059e+04 1.41664009e+04 -1.19472544e+04 | -1.10723059e+04 1.41664009e+04 -1.19472544e+04 24 5.99178075e+01 5.79080436e+01 -1.37663056e+02 | 5.99178075e+01 5.79080436e+01 -1.37663056e+02 25 1.61338131e+02 -8.64848960e+00 -3.06319524e+01 | 1.61338131e+02 -8.64848960e+00 -3.06319524e+01 26 -1.56891622e+02 -1.85437978e+02 -2.23556463e+02 | -1.56891622e+02 -1.85437978e+02 -2.23556463e+02 27 1.54159454e+02 1.84173627e+02 2.26085759e+02 | 1.54159454e+02 1.84173627e+02 2.26085759e+02 28 4.41030915e+01 1.32174051e+02 -2.56678621e+02 | 4.41030915e+01 1.32174051e+02 -2.56678621e+02 29 8.71366206e+03 -1.38760530e+04 -5.35762774e+03 | 8.71366206e+03 -1.38760530e+04 -5.35762774e+03 30 -2.87073514e+02 -2.11320546e+02 -4.28971758e-01 | -2.87073514e+02 -2.11320546e+02 -4.28971758e-01 31 2.26454232e+02 2.37033318e+02 9.60759357e+01 | 2.26454232e+02 2.37033318e+02 9.60759357e+01 32 3.12988927e+00 8.49565997e-01 1.27363029e+00 | 3.12988927e+00 8.49565997e-01 1.27363029e+00 33 6.52602603e+02 5.10890767e+02 -7.06560115e+02 | 6.52602603e+02 5.10890767e+02 -7.06560115e+02 34 3.93177759e+02 -8.41165431e+02 -6.34543943e+01 | 3.93177759e+02 -8.41165431e+02 -6.34543943e+01 35 -3.20638169e+04 3.01604470e+04 -1.82812259e+04 | -3.20638169e+04 3.01604470e+04 -1.82812259e+04 36 1.82590537e+02 -8.86590966e+02 2.38912693e+02 | 1.82590537e+02 -8.86590966e+02 2.38912693e+02 37 -5.98695458e+03 -4.79872430e+03 7.86029466e+03 | -5.98695458e+03 -4.79872430e+03 7.86029466e+03 38 -1.87319102e+03 -6.08395263e+02 -3.61220959e+01 | -1.87319102e+03 -6.08395263e+02 -3.61220959e+01 39 1.02689929e+03 9.50175247e+02 5.17871403e+02 | 1.02689929e+03 9.50175247e+02 5.17871403e+02 40 2.84827586e+03 1.87353482e+03 1.11379429e+04 | 2.84827586e+03 1.87353482e+03 1.11379429e+04 41 2.28049487e+04 -1.93771603e+04 -1.22981517e+04 | 2.28049487e+04 -1.93771603e+04 -1.22981517e+04 42 -5.70649689e+02 -6.35750498e+02 2.13028607e+02 | -5.70649689e+02 -6.35750498e+02 2.13028607e+02 43 9.70234872e+02 3.13879651e+02 4.38473306e+02 | 9.70234872e+02 3.13879651e+02 4.38473306e+02 44 -8.02242134e+02 -1.28375055e+03 -6.73034789e+02 | -8.02242134e+02 -1.28375055e+03 -6.73034789e+02 45 1.22941874e+03 9.17108519e+02 1.04875898e+03 | 1.22941874e+03 9.17108519e+02 1.04875898e+03 46 1.50148593e+04 -5.51497575e+03 2.26212070e+04 | 1.50148593e+04 -5.51497575e+03 2.26212070e+04 47 -3.09194991e+03 -1.79533263e+03 3.01155706e+03 | -3.09194991e+03 -1.79533263e+03 3.01155706e+03 48 -4.54835703e+03 1.37548034e+03 1.92711529e+03 | -4.54835703e+03 1.37548034e+03 1.92711529e+03 49 -4.06537430e+03 7.45347707e+03 -1.45388985e+04 | -4.06537430e+03 7.45347707e+03 -1.45388985e+04 50 9.94248164e+03 -1.32522772e+04 1.21789395e+04 | 9.94248164e+03 -1.32522772e+04 1.21789395e+04 51 1.93674901e+02 1.55121949e+02 1.10880188e+02 | 1.93674901e+02 1.55121949e+02 1.10880188e+02 52 3.98602691e+03 -7.58897880e+03 1.45155073e+04 | 3.98602691e+03 -7.58897880e+03 1.45155073e+04 53 -2.19818042e+02 -6.83096197e+01 1.49318656e+02 | -2.19818042e+02 -6.83096197e+01 1.49318656e+02 54 -2.06449407e+02 -3.35756237e+02 -7.38971057e+01 | -2.06449407e+02 -3.35756237e+02 -7.38971057e+01 55 2.09867853e+02 3.33693096e+02 7.15603734e+01 | 2.09867853e+02 3.33693096e+02 7.15603734e+01 56 5.72233197e+00 -5.59128872e+01 1.03746581e+01 | 5.72233197e+00 -5.59128872e+01 1.03746581e+01 57 -4.29947134e+03 -2.90510013e+03 4.40433412e+03 | -4.29947134e+03 -2.90510013e+03 4.40433412e+03 58 -4.39228800e+03 1.68016622e+04 9.60945745e+02 | -4.39228800e+03 1.68016622e+04 9.60945745e+02 59 9.71468411e+00 6.76871501e+00 1.59146735e+01 | 9.71468411e+00 6.76871501e+00 1.59146735e+01 60 2.98418349e+03 1.37744128e+03 -3.16868335e+03 | 2.98418349e+03 1.37744128e+03 -3.16868335e+03 61 9.94537753e+01 4.16052887e+02 1.47956075e+02 | 9.94537753e+01 4.16052887e+02 1.47956075e+02 62 5.66466370e+01 -5.62705840e+01 -1.87771918e+02 | 5.66466370e+01 -5.62705840e+01 -1.87771918e+02 63 2.45216944e+02 2.12290663e+02 1.02560580e+02 | 2.45216944e+02 2.12290663e+02 1.02560580e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [44, 13, 32, 54, 5, 4, 7, 6, 23, 18, 17, 49, 37, 1, 62, 19, 53, 10, 9, 15, 27, 63, 28, 8, 26, 41, 24, 20, 22, 60, 55, 50, 2, 47, 61, 59, 56, 12, 45, 40, 39, 25, 43, 42, 0, 38, 52, 33, 57, 11, 31, 58, 46, 16, 3, 30, 36, 48, 51, 35, 29, 34, 14, 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)) = 21947.2787055 V(r_1,...,r_N) = 21947.2787055 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.36702093e+00 -1.34156599e+00 -2.23614773e+00 | -2.36702093e+00 -1.34156599e+00 -2.23614773e+00 1 -3.75044880e+02 2.36317207e+02 -3.50597314e+02 | -3.75044880e+02 2.36317207e+02 -3.50597314e+02 2 -9.62353173e+00 -3.20720648e+00 -1.33488138e+01 | -9.62353173e+00 -3.20720648e+00 -1.33488138e+01 3 -1.67404668e+03 2.42703112e+03 -7.29152698e+02 | -1.67404668e+03 2.42703112e+03 -7.29152698e+02 4 3.35348650e+02 -3.87843296e+02 1.94675481e+02 | 3.35348650e+02 -3.87843296e+02 1.94675481e+02 5 3.77894479e+04 -1.74391086e+04 -2.96247963e+04 | 3.77894479e+04 -1.74391086e+04 -2.96247963e+04 6 -1.18543770e+02 -9.61242019e+01 -5.31970361e+01 | -1.18543770e+02 -9.61242019e+01 -5.31970361e+01 7 -1.72708708e+02 -1.05712415e+02 3.74414358e+02 | -1.72708708e+02 -1.05712415e+02 3.74414358e+02 8 -9.82255126e+00 -7.45864393e+00 -3.79970107e+00 | -9.82255126e+00 -7.45864393e+00 -3.79970107e+00 9 4.68849594e+02 -2.96437554e+02 -2.44609986e+02 | 4.68849594e+02 -2.96437554e+02 -2.44609986e+02 10 2.89370840e+01 2.86650713e+01 -3.61655639e+01 | 2.89370840e+01 2.86650713e+01 -3.61655639e+01 11 6.26865924e+01 -4.33407539e+01 -3.00342193e+01 | 6.26865924e+01 -4.33407539e+01 -3.00342193e+01 12 -2.46281748e+01 -4.43667791e+01 -5.57455236e+01 | -2.46281748e+01 -4.43667791e+01 -5.57455236e+01 13 5.98387380e+01 9.22827959e+00 5.45173472e+01 | 5.98387380e+01 9.22827959e+00 5.45173472e+01 14 1.48597898e+03 -2.55690717e+03 9.37779700e+02 | 1.48597898e+03 -2.55690717e+03 9.37779700e+02 15 -7.61008235e+03 7.10559488e+03 -8.80245282e+03 | -7.61008235e+03 7.10559488e+03 -8.80245282e+03 16 -5.59351744e+00 -2.59967852e+01 -1.94736735e+01 | -5.59351744e+00 -2.59967852e+01 -1.94736735e+01 17 1.80494394e+03 -5.18262644e+02 -2.20568289e+03 | 1.80494394e+03 -5.18262644e+02 -2.20568289e+03 18 -1.97968567e+01 -4.95864794e+00 -2.39551395e+01 | -1.97968567e+01 -4.95864794e+00 -2.39551395e+01 19 1.53438894e+01 2.54466842e+01 8.09599524e+00 | 1.53438894e+01 2.54466842e+01 8.09599524e+00 20 -1.42290754e+01 6.25088339e+02 -2.29331073e+02 | -1.42290754e+01 6.25088339e+02 -2.29331073e+02 21 1.36395624e+04 -1.41113892e+04 -7.38007902e+03 | 1.36395624e+04 -1.41113892e+04 -7.38007902e+03 22 -1.79941974e+03 5.38274924e+02 2.22928269e+03 | -1.79941974e+03 5.38274924e+02 2.22928269e+03 23 -1.80047067e+01 2.94177541e+01 -1.82825699e+01 | -1.80047067e+01 2.94177541e+01 -1.82825699e+01 24 -2.10929456e+01 -2.29638434e+01 -2.95059321e+01 | -2.10929456e+01 -2.29638434e+01 -2.95059321e+01 25 -2.17468878e+04 3.19800643e+04 -2.60058960e+04 | -2.17468878e+04 3.19800643e+04 -2.60058960e+04 26 5.79623131e+00 -4.04045107e+02 -4.52252941e+02 | 5.79623131e+00 -4.04045107e+02 -4.52252941e+02 27 1.77588903e+02 5.46197332e+02 2.52210424e+02 | 1.77588903e+02 5.46197332e+02 2.52210424e+02 28 2.13482538e+04 -3.23020977e+04 2.55576747e+04 | 2.13482538e+04 -3.23020977e+04 2.55576747e+04 29 6.08894227e+02 -3.61603089e+01 2.97818306e+02 | 6.08894227e+02 -3.61603089e+01 2.97818306e+02 30 7.38455064e+01 1.16658218e+02 -1.65991492e+02 | 7.38455064e+01 1.16658218e+02 -1.65991492e+02 31 -4.61700339e+03 4.44865057e+03 -5.04907826e+03 | -4.61700339e+03 4.44865057e+03 -5.04907826e+03 32 -1.31231048e+01 -1.63029116e+01 -1.42961938e+01 | -1.31231048e+01 -1.63029116e+01 -1.42961938e+01 33 -2.65484677e+03 -2.00260841e+03 3.45104710e+03 | -2.65484677e+03 -2.00260841e+03 3.45104710e+03 34 -3.53252201e+04 1.98888050e+04 2.59977833e+04 | -3.53252201e+04 1.98888050e+04 2.59977833e+04 35 -2.08726979e+02 -1.63110372e+02 1.29888743e+02 | -2.08726979e+02 -1.63110372e+02 1.29888743e+02 36 -5.12313072e+02 -7.11783190e+02 -3.10077328e+02 | -5.12313072e+02 -7.11783190e+02 -3.10077328e+02 37 -5.48300919e+02 -9.74848157e+02 1.91299767e+03 | -5.48300919e+02 -9.74848157e+02 1.91299767e+03 38 -2.21445294e+02 -9.76609900e+01 -1.67637633e+02 | -2.21445294e+02 -9.76609900e+01 -1.67637633e+02 39 2.00426811e+02 8.82213482e+01 1.79675443e+02 | 2.00426811e+02 8.82213482e+01 1.79675443e+02 40 1.22859606e+02 -1.52382349e+02 1.21163010e+02 | 1.22859606e+02 -1.52382349e+02 1.21163010e+02 41 -6.29918914e+02 -1.36754350e+02 2.77545908e+02 | -6.29918914e+02 -1.36754350e+02 2.77545908e+02 42 8.13985817e+03 -6.10924422e+03 8.05627603e+03 | 8.13985817e+03 -6.10924422e+03 8.05627603e+03 43 7.34493861e+01 -7.82117946e+01 -1.10414097e+02 | 7.34493861e+01 -7.82117946e+01 -1.10414097e+02 44 7.25809238e+01 -8.40484822e+02 4.73645301e+02 | 7.25809238e+01 -8.40484822e+02 4.73645301e+02 45 -7.84202807e+00 -3.20954347e+01 4.10039362e+01 | -7.84202807e+00 -3.20954347e+01 4.10039362e+01 46 1.14574803e+03 1.50625428e+03 -1.42641070e+03 | 1.14574803e+03 1.50625428e+03 -1.42641070e+03 47 4.34997122e+01 3.13304020e+01 3.52799492e+01 | 4.34997122e+01 3.13304020e+01 3.52799492e+01 48 -2.57048293e+03 -1.65412640e+03 -1.21958578e+03 | -2.57048293e+03 -1.65412640e+03 -1.21958578e+03 49 2.53120874e+03 1.62416860e+03 1.18462056e+03 | 2.53120874e+03 1.62416860e+03 1.18462056e+03 50 -1.42772489e+04 1.44985130e+04 7.15736367e+03 | -1.42772489e+04 1.44985130e+04 7.15736367e+03 51 6.71605423e+00 8.60767642e+00 6.39279494e+00 | 6.71605423e+00 8.60767642e+00 6.39279494e+00 52 -9.95460460e+02 -3.45183820e+01 -4.89368729e+02 | -9.95460460e+02 -3.45183820e+01 -4.89368729e+02 53 9.27361031e+02 5.58503704e+01 6.04110954e+02 | 9.27361031e+02 5.58503704e+01 6.04110954e+02 54 -1.64515878e+01 1.05323305e+01 1.63385319e+01 | -1.64515878e+01 1.05323305e+01 1.63385319e+01 55 2.87316733e+00 2.51621632e+00 1.82106724e+00 | 2.87316733e+00 2.51621632e+00 1.82106724e+00 56 -5.40477836e+02 -9.85422270e+02 1.61647019e+02 | -5.40477836e+02 -9.85422270e+02 1.61647019e+02 57 1.01104444e+03 4.13787416e+02 3.41866962e+02 | 1.01104444e+03 4.13787416e+02 3.41866962e+02 58 4.55278116e+03 -4.05451806e+03 5.11384770e+03 | 4.55278116e+03 -4.05451806e+03 5.11384770e+03 59 3.20996314e+01 2.78561814e+01 3.00819696e+01 | 3.20996314e+01 2.78561814e+01 3.00819696e+01 60 -5.35899477e+01 1.18773347e+02 7.98098824e+01 | -5.35899477e+01 1.18773347e+02 7.98098824e+01 61 -1.28606013e+00 1.20172755e+00 -1.04302785e+00 | -1.28606013e+00 1.20172755e+00 -1.04302785e+00 62 -9.15350322e+03 -8.60193001e+03 -2.03704542e+02 | -9.15350322e+03 -8.60193001e+03 -2.03704542e+02 63 9.20131062e+03 8.66067195e+03 1.87526736e+02 | 9.20131062e+03 8.66067195e+03 1.87526736e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [51, 30, 55, 62, 59, 57, 29, 22, 50, 58, 36, 49, 40, 35, 39, 32, 26, 33, 24, 23, 21, 20, 7, 19, 18, 63, 16, 44, 31, 6, 1, 28, 15, 17, 41, 13, 10, 38, 37, 14, 12, 34, 52, 53, 27, 56, 54, 61, 60, 11, 8, 0, 42, 43, 46, 2, 45, 5, 9, 4, 48, 47, 3, 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)) = 343789.680191 V(r_1,...,r_N) = 343789.680191 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.06406502e+00 1.75738951e+00 -1.61346936e+00 | -3.06406502e+00 1.75738951e+00 -1.61346936e+00 1 -5.00472685e+03 7.32164221e+03 -5.94567819e+03 | -5.00472685e+03 7.32164221e+03 -5.94567819e+03 2 -2.01604746e+03 -1.49508347e+03 -1.23744814e+03 | -2.01604746e+03 -1.49508347e+03 -1.23744814e+03 3 -4.88208263e+04 -5.30486677e+04 6.67251055e+04 | -4.88208263e+04 -5.30486677e+04 6.67251055e+04 4 4.84526918e+03 -7.52520206e+03 5.82216313e+03 | 4.84526918e+03 -7.52520206e+03 5.82216313e+03 5 -5.37872005e+03 -3.45131503e+03 4.08435433e+03 | -5.37872005e+03 -3.45131503e+03 4.08435433e+03 6 6.08104137e+00 7.03570995e+00 7.45064857e+00 | 6.08104137e+00 7.03570995e+00 7.45064857e+00 7 -5.05174877e+03 2.85909307e+04 -1.31387387e+04 | -5.05174877e+03 2.85909307e+04 -1.31387387e+04 8 -8.77334262e+01 -2.35956429e+02 -3.20233237e+02 | -8.77334262e+01 -2.35956429e+02 -3.20233237e+02 9 -1.01658121e+03 -5.32890314e+03 -1.29135265e+04 | -1.01658121e+03 -5.32890314e+03 -1.29135265e+04 10 -7.31865862e+00 3.18684930e+00 3.51461531e+00 | -7.31865862e+00 3.18684930e+00 3.51461531e+00 11 -6.90266189e+00 3.67872606e+00 2.81596549e+00 | -6.90266189e+00 3.67872606e+00 2.81596549e+00 12 3.48503278e+03 -2.84403890e+03 3.43415040e+03 | 3.48503278e+03 -2.84403890e+03 3.43415040e+03 13 4.03117956e+02 2.20349802e+02 2.01520315e+02 | 4.03117956e+02 2.20349802e+02 2.01520315e+02 14 -9.27570542e+03 -1.23257288e+04 -2.36540632e+04 | -9.27570542e+03 -1.23257288e+04 -2.36540632e+04 15 8.93267965e+03 2.45942332e+04 2.37638113e+04 | 8.93267965e+03 2.45942332e+04 2.37638113e+04 16 -2.59170848e+02 -7.08363457e+02 -1.18478392e+03 | -2.59170848e+02 -7.08363457e+02 -1.18478392e+03 17 -4.90160163e+02 2.43065928e+02 -5.17304707e+02 | -4.90160163e+02 2.43065928e+02 -5.17304707e+02 18 -7.07522063e+03 -5.24395392e+03 -8.82871577e+03 | -7.07522063e+03 -5.24395392e+03 -8.82871577e+03 19 6.50614472e+03 6.06140786e+03 7.67213298e+03 | 6.50614472e+03 6.06140786e+03 7.67213298e+03 20 1.03735448e+03 -7.69212635e+02 1.47824321e+02 | 1.03735448e+03 -7.69212635e+02 1.47824321e+02 21 -1.97092522e+05 3.94001711e+05 -2.87906158e+05 | -1.97092522e+05 3.94001711e+05 -2.87906158e+05 22 -4.60944485e+05 -4.79673050e+05 -3.89028541e+05 | -4.60944485e+05 -4.79673050e+05 -3.89028541e+05 23 4.60611595e+05 4.80938876e+05 3.90576506e+05 | 4.60611595e+05 4.80938876e+05 3.90576506e+05 24 5.08532787e+04 5.44970456e+04 -6.55324930e+04 | 5.08532787e+04 5.44970456e+04 -6.55324930e+04 25 8.14343243e+01 2.70539816e+01 -1.76398216e+02 | 8.14343243e+01 2.70539816e+01 -1.76398216e+02 26 -1.93640458e+04 -1.78294143e+04 -2.57580358e+04 | -1.93640458e+04 -1.78294143e+04 -2.57580358e+04 27 1.93554304e+04 1.78228858e+04 2.57676678e+04 | 1.93554304e+04 1.78228858e+04 2.57676678e+04 28 -4.93339339e+01 -2.33959233e+02 -1.40398570e+02 | -4.93339339e+01 -2.33959233e+02 -1.40398570e+02 29 2.48748165e+02 -4.47622953e+01 -1.60274646e+02 | 2.48748165e+02 -4.47622953e+01 -1.60274646e+02 30 -1.68458477e+04 -9.51076946e+03 -5.96182901e+03 | -1.68458477e+04 -9.51076946e+03 -5.96182901e+03 31 1.79944697e+04 1.10333796e+04 4.94651864e+03 | 1.79944697e+04 1.10333796e+04 4.94651864e+03 32 -2.83741878e+05 -4.43696907e+05 -4.35179907e+05 | -2.83741878e+05 -4.43696907e+05 -4.35179907e+05 33 2.83329075e+05 4.43583421e+05 4.35119409e+05 | 2.83329075e+05 4.43583421e+05 4.35119409e+05 34 6.50134158e+03 -2.84630526e+04 1.22068668e+04 | 6.50134158e+03 -2.84630526e+04 1.22068668e+04 35 -1.14963117e+02 -3.00859329e+01 2.75229003e+01 | -1.14963117e+02 -3.00859329e+01 2.75229003e+01 36 1.86022058e+02 -2.12217452e+02 2.49656382e+02 | 1.86022058e+02 -2.12217452e+02 2.49656382e+02 37 -9.69576436e-01 1.15294314e+00 -1.85271539e+00 | -9.69576436e-01 1.15294314e+00 -1.85271539e+00 38 -1.81677578e+03 -2.84500374e+03 -1.32107682e+03 | -1.81677578e+03 -2.84500374e+03 -1.32107682e+03 39 1.09166836e+03 1.55635907e+03 2.62982286e+03 | 1.09166836e+03 1.55635907e+03 2.62982286e+03 40 -2.87098248e+02 -2.43344309e+02 4.28585101e+02 | -2.87098248e+02 -2.43344309e+02 4.28585101e+02 41 3.57871521e+01 -8.66547566e+02 -3.39724599e+01 | 3.57871521e+01 -8.66547566e+02 -3.39724599e+01 42 3.21151409e+03 9.57106947e+02 4.88830478e+03 | 3.21151409e+03 9.57106947e+02 4.88830478e+03 43 8.95642194e+01 -1.01269656e+02 -3.85193532e+01 | 8.95642194e+01 -1.01269656e+02 -3.85193532e+01 44 3.31885634e+01 -3.85753687e+02 2.88708757e+02 | 3.31885634e+01 -3.85753687e+02 2.88708757e+02 45 4.94245630e+01 5.04433265e+01 5.03020017e+01 | 4.94245630e+01 5.04433265e+01 5.03020017e+01 46 -4.39138313e+02 -2.68150560e+02 -2.80190900e+02 | -4.39138313e+02 -2.68150560e+02 -2.80190900e+02 47 5.82616126e+02 1.62417566e+02 4.46430350e+02 | 5.82616126e+02 1.62417566e+02 4.46430350e+02 48 -1.34309233e+03 1.18574795e+02 6.12837515e+02 | -1.34309233e+03 1.18574795e+02 6.12837515e+02 49 2.27651915e+02 -7.69227975e+02 -5.70710837e+02 | 2.27651915e+02 -7.69227975e+02 -5.70710837e+02 50 -2.02406479e+03 -3.11799862e+02 -3.67205605e+00 | -2.02406479e+03 -3.11799862e+02 -3.67205605e+00 51 5.88521904e+02 1.21266504e+03 5.31487061e+02 | 5.88521904e+02 1.21266504e+03 5.31487061e+02 52 -1.33217638e+04 -1.21657123e+04 -1.81514728e+04 | -1.33217638e+04 -1.21657123e+04 -1.81514728e+04 53 1.41537205e+04 1.32803830e+04 1.69739237e+04 | 1.41537205e+04 1.32803830e+04 1.69739237e+04 54 -2.80105447e+05 -2.26892394e+05 -3.24641652e+05 | -2.80105447e+05 -2.26892394e+05 -3.24641652e+05 55 2.79753912e+05 2.27778855e+05 3.25147948e+05 | 2.79753912e+05 2.27778855e+05 3.25147948e+05 56 1.97818933e+05 -3.96910932e+05 2.89438915e+05 | 1.97818933e+05 -3.96910932e+05 2.89438915e+05 57 -1.30285685e+04 -8.24165262e+03 7.68599082e+03 | -1.30285685e+04 -8.24165262e+03 7.68599082e+03 58 -2.03481099e+05 -2.42161404e+05 -1.98329956e+05 | -2.03481099e+05 -2.42161404e+05 -1.98329956e+05 59 2.16327985e+05 2.50711453e+05 1.90757123e+05 | 2.16327985e+05 2.50711453e+05 1.90757123e+05 60 -1.19848624e+04 -1.04039255e+04 -1.55100987e+04 | -1.19848624e+04 -1.04039255e+04 -1.55100987e+04 61 1.19664940e+04 1.04089714e+04 1.56769112e+04 | 1.19664940e+04 1.04089714e+04 1.56769112e+04 62 -2.32165802e+02 -2.73835339e+01 7.28087934e+01 | -2.32165802e+02 -2.73835339e+01 7.28087934e+01 63 4.03992522e+02 7.51003778e+01 8.02243094e+01 | 4.03992522e+02 7.51003778e+01 8.02243094e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [15, 35, 8, 45, 44, 63, 53, 61, 2, 55, 48, 54, 22, 62, 28, 0, 32, 33, 31, 50, 60, 59, 12, 40, 46, 41, 38, 51, 14, 42, 34, 18, 16, 17, 30, 1, 58, 52, 26, 43, 23, 25, 29, 39, 4, 3, 24, 49, 10, 47, 19, 27, 37, 6, 11, 9, 57, 56, 36, 21, 20, 7, 13, 5] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 3190808.06833 V(r_1,...,r_N) = 3190808.06833 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.54732042e+04 -2.67515769e+04 -1.03640095e+04 | -1.54732042e+04 -2.67515769e+04 -1.03640095e+04 1 1.11319166e+04 2.47958174e+04 9.75929640e+03 | 1.11319166e+04 2.47958174e+04 9.75929640e+03 2 -3.90498039e+04 -1.08482152e+05 -6.35411241e+04 | -3.90498039e+04 -1.08482152e+05 -6.35411241e+04 3 5.32034246e+04 1.04731318e+05 5.35477621e+04 | 5.32034246e+04 1.04731318e+05 5.35477621e+04 4 8.58369438e+01 -1.28143468e+03 4.92077040e+02 | 8.58369438e+01 -1.28143468e+03 4.92077040e+02 5 -1.15807845e+06 -5.70877838e+05 7.42128692e+05 | -1.15807845e+06 -5.70877838e+05 7.42128692e+05 6 -4.05840601e+03 -1.36236703e+03 -1.13972299e+03 | -4.05840601e+03 -1.36236703e+03 -1.13972299e+03 7 -4.99150644e+03 2.79033796e+03 -6.82853789e+03 | -4.99150644e+03 2.79033796e+03 -6.82853789e+03 8 -1.05369179e+05 -1.41588445e+05 -1.50017048e+05 | -1.05369179e+05 -1.41588445e+05 -1.50017048e+05 9 5.49620412e+04 1.60218679e+05 1.16969574e+05 | 5.49620412e+04 1.60218679e+05 1.16969574e+05 10 1.88098404e+03 1.38780139e+03 -2.07216854e+03 | 1.88098404e+03 1.38780139e+03 -2.07216854e+03 11 8.28121318e+02 3.42484168e+01 1.03730467e+01 | 8.28121318e+02 3.42484168e+01 1.03730467e+01 12 4.82622413e+04 -2.05656106e+04 3.47936735e+04 | 4.82622413e+04 -2.05656106e+04 3.47936735e+04 13 1.64900729e+05 -9.88620273e+04 -3.17333551e+04 | 1.64900729e+05 -9.88620273e+04 -3.17333551e+04 14 1.16194696e+06 5.69088742e+05 -7.42193339e+05 | 1.16194696e+06 5.69088742e+05 -7.42193339e+05 15 -3.46048020e+05 4.39526421e+05 -3.03201720e+05 | -3.46048020e+05 4.39526421e+05 -3.03201720e+05 16 -1.05577243e+02 -7.02549544e+01 -1.57401883e+02 | -1.05577243e+02 -7.02549544e+01 -1.57401883e+02 17 -6.18836749e+05 8.50065565e+05 -3.80658257e+05 | -6.18836749e+05 8.50065565e+05 -3.80658257e+05 18 -1.68081185e+04 -1.16661149e+04 -2.01899375e+04 | -1.68081185e+04 -1.16661149e+04 -2.01899375e+04 19 1.03531738e+04 1.26901368e+04 1.19298165e+04 | 1.03531738e+04 1.26901368e+04 1.19298165e+04 20 6.19195329e+05 -8.56273666e+05 3.77730663e+05 | 6.19195329e+05 -8.56273666e+05 3.77730663e+05 21 -3.21152527e+03 -2.00392647e+03 5.20784060e+02 | -3.21152527e+03 -2.00392647e+03 5.20784060e+02 22 -1.55178986e+04 -5.09358951e+03 1.54985838e+03 | -1.55178986e+04 -5.09358951e+03 1.54985838e+03 23 2.15606302e+03 1.75163086e+04 1.01633912e+04 | 2.15606302e+03 1.75163086e+04 1.01633912e+04 24 -2.23337045e+04 -9.20827794e+03 -1.42921674e+04 | -2.23337045e+04 -9.20827794e+03 -1.42921674e+04 25 -3.49659384e+05 4.55826507e+05 -3.63014798e+05 | -3.49659384e+05 4.55826507e+05 -3.63014798e+05 26 -5.70008516e+06 -4.30037223e+06 -4.14071520e+06 | -5.70008516e+06 -4.30037223e+06 -4.14071520e+06 27 5.77361349e+06 4.35604791e+06 4.12023824e+06 | 5.77361349e+06 4.35604791e+06 4.12023824e+06 28 2.98467214e+05 -5.01591745e+05 3.97464343e+05 | 2.98467214e+05 -5.01591745e+05 3.97464343e+05 29 6.32912733e+03 -1.28167588e+04 -5.56834558e+03 | 6.32912733e+03 -1.28167588e+04 -5.56834558e+03 30 -5.58937955e+04 -8.42965325e+03 -1.97362354e+04 | -5.58937955e+04 -8.42965325e+03 -1.97362354e+04 31 6.14242937e+04 1.56548468e+04 1.88643276e+04 | 6.14242937e+04 1.56548468e+04 1.88643276e+04 32 -6.21440128e+04 -6.75199881e+04 -1.05341972e+05 | -6.21440128e+04 -6.75199881e+04 -1.05341972e+05 33 6.19799940e+04 6.69699466e+04 1.05210613e+05 | 6.19799940e+04 6.69699466e+04 1.05210613e+05 34 -2.40480045e+04 -4.16890673e+03 -6.38511353e+03 | -2.40480045e+04 -4.16890673e+03 -6.38511353e+03 35 -4.45836927e+04 4.84668970e+04 -4.67881847e+04 | -4.45836927e+04 4.84668970e+04 -4.67881847e+04 36 -2.08909732e+05 -6.60008622e+03 -4.38738729e+05 | -2.08909732e+05 -6.60008622e+03 -4.38738729e+05 37 2.08914730e+05 6.22962636e+03 4.38997512e+05 | 2.08914730e+05 6.22962636e+03 4.38997512e+05 38 -1.40173251e+04 -2.34843196e+03 -1.29088850e+04 | -1.40173251e+04 -2.34843196e+03 -1.29088850e+04 39 1.21013630e+04 1.64468924e+03 1.46381639e+04 | 1.21013630e+04 1.64468924e+03 1.46381639e+04 40 -1.12079237e+03 -1.24521316e+03 -1.08793527e+03 | -1.12079237e+03 -1.24521316e+03 -1.08793527e+03 41 1.71148046e+03 -2.57761531e+02 -9.18774060e+01 | 1.71148046e+03 -2.57761531e+02 -9.18774060e+01 42 2.44386141e+05 -3.78130273e+05 3.10882277e+05 | 2.44386141e+05 -3.78130273e+05 3.10882277e+05 43 1.15879366e+05 -1.16690128e+05 -3.94215725e+04 | 1.15879366e+05 -1.16690128e+05 -3.94215725e+04 44 -3.13924360e+05 -2.71240839e+05 -4.61122066e+05 | -3.13924360e+05 -2.71240839e+05 -4.61122066e+05 45 3.14105707e+05 2.71123581e+05 4.61313873e+05 | 3.14105707e+05 2.71123581e+05 4.61313873e+05 46 -2.08649421e+05 -2.08838300e+05 -6.88102934e+04 | -2.08649421e+05 -2.08838300e+05 -6.88102934e+04 47 2.82130039e+05 1.64932965e+05 1.32695594e+05 | 2.82130039e+05 1.64932965e+05 1.32695594e+05 48 -2.88283935e+04 -2.07467434e+04 -2.12377948e+04 | -2.88283935e+04 -2.07467434e+04 -2.12377948e+04 49 -8.75897999e+05 1.00982612e+06 -1.93521371e+06 | -8.75897999e+05 1.00982612e+06 -1.93521371e+06 50 -5.32409218e+03 -3.84310943e+03 -6.57376345e+03 | -5.32409218e+03 -3.84310943e+03 -6.57376345e+03 51 -1.65140124e+05 1.42613697e+05 -1.28492533e+05 | -1.65140124e+05 1.42613697e+05 -1.28492533e+05 52 9.03761378e+05 -9.87918967e+05 1.95576737e+06 | 9.03761378e+05 -9.87918967e+05 1.95576737e+06 53 7.35634654e+02 2.27136084e+01 6.94311976e+02 | 7.35634654e+02 2.27136084e+01 6.94311976e+02 54 -1.88305568e+04 -5.04132162e+03 -3.25672668e+04 | -1.88305568e+04 -5.04132162e+03 -3.25672668e+04 55 1.87655942e+04 5.11329418e+03 3.26112153e+04 | 1.87655942e+04 5.11329418e+03 3.26112153e+04 56 -6.15960411e+04 3.41410722e+04 2.47898175e+04 | -6.15960411e+04 3.41410722e+04 2.47898175e+04 57 -9.44748948e+03 5.58208172e+03 -9.30397016e+03 | -9.44748948e+03 5.58208172e+03 -9.30397016e+03 58 -7.31652636e+06 -3.70019270e+06 -7.15064613e+06 | -7.31652636e+06 -3.70019270e+06 -7.15064613e+06 59 7.31643578e+06 3.71387831e+06 7.15940009e+06 | 7.31643578e+06 3.71387831e+06 7.15940009e+06 60 -1.49625767e+05 4.45104502e+04 1.57678565e+04 | -1.49625767e+05 4.45104502e+04 1.57678565e+04 61 4.41202646e+04 6.34010566e+04 3.39366239e+04 | 4.41202646e+04 6.34010566e+04 3.39366239e+04 62 1.70452719e+05 -1.37454046e+05 1.36877419e+05 | 1.70452719e+05 -1.37454046e+05 1.36877419e+05 63 -8.64954726e+01 7.03345088e+02 4.09560941e+02 | -8.64954726e+01 7.03345088e+02 4.09560941e+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 = [60, 26, 30, 17, 44, 20, 35, 36, 19, 14, 48, 54, 24, 16, 9, 43, 13, 3, 23, 8, 5, 46, 50, 18, 12, 56, 1, 39, 53, 31, 2, 29, 49, 34, 33, 6, 7, 63, 57, 27, 47, 61, 58, 15, 4, 52, 21, 40, 10, 32, 22, 59, 45, 28, 11, 62, 25, 38, 42, 51, 0, 41, 55, 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)) = 28.4360107893 V(r_1,...,r_N) = 28.4360107893 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.28761543e+01 -2.09743490e+01 -1.35934985e+01 | -2.28761543e+01 -2.09743490e+01 -1.35934985e+01 1 1.07946806e+01 8.14155300e+00 2.19788113e+01 | 1.07946806e+01 8.14155300e+00 2.19788113e+01 2 1.11597874e+01 1.37701303e+01 -9.53262006e+00 | 1.11597874e+01 1.37701303e+01 -9.53262006e+00 3 -1.57598949e+01 -1.57401004e+01 1.54807132e+01 | -1.57598949e+01 -1.57401004e+01 1.54807132e+01 4 9.41722663e-01 -8.62521561e-01 1.21564200e+00 | 9.41722663e-01 -8.62521561e-01 1.21564200e+00 5 6.42588742e+00 -4.14715719e+00 -3.07036652e+00 | 6.42588742e+00 -4.14715719e+00 -3.07036652e+00 6 4.64354977e-02 4.81338375e-03 -1.55450448e-02 | 4.64354977e-02 4.81338375e-03 -1.55450448e-02 7 -1.04647425e+01 -5.43636845e+00 2.24573837e+00 | -1.04647425e+01 -5.43636845e+00 2.24573837e+00 8 -8.40708941e-01 -4.26693778e-01 -7.45021173e-01 | -8.40708941e-01 -4.26693778e-01 -7.45021173e-01 9 8.44018727e-01 4.65552593e-01 7.68002921e-01 | 8.44018727e-01 4.65552593e-01 7.68002921e-01 10 -1.47339754e+00 -2.22921125e+00 -3.02077012e+00 | -1.47339754e+00 -2.22921125e+00 -3.02077012e+00 11 1.43924801e+00 2.20064618e+00 3.02430554e+00 | 1.43924801e+00 2.20064618e+00 3.02430554e+00 12 -9.39682444e-03 3.22868942e-02 7.54769295e-04 | -9.39682444e-03 3.22868942e-02 7.54769295e-04 13 6.60434891e-04 -1.57686345e-02 -1.77861930e-02 | 6.60434891e-04 -1.57686345e-02 -1.77861930e-02 14 -9.49056303e-01 -7.33888470e-01 -1.07223520e+00 | -9.49056303e-01 -7.33888470e-01 -1.07223520e+00 15 -1.74750097e+01 1.79948699e+01 -5.95829641e+00 | -1.74750097e+01 1.79948699e+01 -5.95829641e+00 16 2.70974201e-02 -5.27690304e-03 4.36316659e-02 | 2.70974201e-02 -5.27690304e-03 4.36316659e-02 17 -3.87147340e+00 4.80781788e+00 -7.37206080e+00 | -3.87147340e+00 4.80781788e+00 -7.37206080e+00 18 1.76408147e-02 -1.71851441e-02 4.48488699e-02 | 1.76408147e-02 -1.71851441e-02 4.48488699e-02 19 -4.81443579e-02 -2.97612502e-03 -4.31958611e-02 | -4.81443579e-02 -2.97612502e-03 -4.31958611e-02 20 1.63050240e+01 -1.08895632e+00 4.08737926e+00 | 1.63050240e+01 -1.08895632e+00 4.08737926e+00 21 -6.67814564e-01 -1.11352963e+00 1.81536204e-01 | -6.67814564e-01 -1.11352963e+00 1.81536204e-01 22 -2.13940111e+00 1.47908583e+00 9.71836337e-01 | -2.13940111e+00 1.47908583e+00 9.71836337e-01 23 7.36782844e-03 -3.34744702e-02 -3.97391156e-03 | 7.36782844e-03 -3.34744702e-02 -3.97391156e-03 24 1.54265011e+01 1.56053477e+01 -1.56484887e+01 | 1.54265011e+01 1.56053477e+01 -1.56484887e+01 25 2.72209669e-01 1.68955832e-01 2.45166517e-01 | 2.72209669e-01 1.68955832e-01 2.45166517e-01 26 -5.73869270e-02 -1.06887378e-01 -3.64473047e-02 | -5.73869270e-02 -1.06887378e-01 -3.64473047e-02 27 2.95032792e-02 7.96467274e-02 7.25381600e-02 | 2.95032792e-02 7.96467274e-02 7.25381600e-02 28 -2.08651922e-02 3.88341731e-03 6.14270716e-02 | -2.08651922e-02 3.88341731e-03 6.14270716e-02 29 -1.62054170e-02 -2.53153321e-04 -6.89311418e-03 | -1.62054170e-02 -2.53153321e-04 -6.89311418e-03 30 8.53451614e-01 1.39246783e+00 -3.78422441e-01 | 8.53451614e-01 1.39246783e+00 -3.78422441e-01 31 -2.65607824e-01 3.31333159e+00 -4.57381274e+00 | -2.65607824e-01 3.31333159e+00 -4.57381274e+00 32 -6.13026622e-01 -2.28159480e-01 -3.67440883e-01 | -6.13026622e-01 -2.28159480e-01 -3.67440883e-01 33 2.69283592e-01 2.71690326e-01 2.57538106e-02 | 2.69283592e-01 2.71690326e-01 2.57538106e-02 34 -6.35406386e+00 4.46093592e+00 2.86542040e+00 | -6.35406386e+00 4.46093592e+00 2.86542040e+00 35 -5.87201053e-02 9.87120668e-01 4.00357852e-03 | -5.87201053e-02 9.87120668e-01 4.00357852e-03 36 3.41654434e-01 -2.53043246e-01 5.11172708e-01 | 3.41654434e-01 -2.53043246e-01 5.11172708e-01 37 -1.37122266e+00 -1.31809747e+00 5.04117504e+00 | -1.37122266e+00 -1.31809747e+00 5.04117504e+00 38 3.78034684e-02 9.03135425e-03 -6.78198972e-03 | 3.78034684e-02 9.03135425e-03 -6.78198972e-03 39 -3.77029894e-02 -1.30082701e-01 1.64046985e-01 | -3.77029894e-02 -1.30082701e-01 1.64046985e-01 40 -1.12093302e+00 -4.67614905e-01 -5.09103809e-01 | -1.12093302e+00 -4.67614905e-01 -5.09103809e-01 41 5.24057820e-01 1.08399873e+00 7.56464584e-02 | 5.24057820e-01 1.08399873e+00 7.56464584e-02 42 1.93036054e+01 -1.80631777e+01 6.43223788e+00 | 1.93036054e+01 -1.80631777e+01 6.43223788e+00 43 -2.93038558e-02 1.76034420e-02 6.53658498e-03 | -2.93038558e-02 1.76034420e-02 6.53658498e-03 44 5.68845394e-01 -5.31182440e-01 4.51912920e-01 | 5.68845394e-01 -5.31182440e-01 4.51912920e-01 45 -1.55037229e-02 -4.76439991e-03 -1.83154989e-02 | -1.55037229e-02 -4.76439991e-03 -1.83154989e-02 46 1.44785246e+00 3.19285240e-01 -5.08417785e+00 | 1.44785246e+00 3.19285240e-01 -5.08417785e+00 47 -1.57948614e-02 2.18845180e-03 -3.28756705e-02 | -1.57948614e-02 2.18845180e-03 -3.28756705e-02 48 2.56602876e-02 1.76404372e-02 3.41647725e-02 | 2.56602876e-02 1.76404372e-02 3.41647725e-02 49 -1.17883672e+01 1.85178525e+01 -9.35408194e+00 | -1.17883672e+01 1.85178525e+01 -9.35408194e+00 50 7.67105929e-02 -1.64991238e-01 -1.10718931e-01 | 7.67105929e-02 -1.64991238e-01 -1.10718931e-01 51 5.70301027e-02 1.61145725e-01 5.40095236e-02 | 5.70301027e-02 1.61145725e-01 5.40095236e-02 52 1.20061813e+01 -1.86039720e+01 9.10915625e+00 | 1.20061813e+01 -1.86039720e+01 9.10915625e+00 53 -2.36416288e+00 -3.56552600e+00 3.72587825e+00 | -2.36416288e+00 -3.56552600e+00 3.72587825e+00 54 -2.46006640e-01 1.65174646e-01 9.68460873e-02 | -2.46006640e-01 1.65174646e-01 9.68460873e-02 55 -8.18107583e-04 -2.22510644e-02 -1.88197294e-02 | -8.18107583e-04 -2.22510644e-02 -1.88197294e-02 56 -8.02429182e-01 7.10162342e-01 8.82488679e-01 | -8.02429182e-01 7.10162342e-01 8.82488679e-01 57 -4.08725466e+01 3.16740017e+01 -4.35855350e+01 | -4.08725466e+01 3.16740017e+01 -4.35855350e+01 58 3.56481860e-01 -3.07610786e+00 4.32574187e+00 | 3.56481860e-01 -3.07610786e+00 4.32574187e+00 59 1.75681783e-02 -3.47805999e-03 1.34436644e-03 | 1.75681783e-02 -3.47805999e-03 1.34436644e-03 60 4.05499453e+01 -3.20265253e+01 4.36981753e+01 | 4.05499453e+01 -3.20265253e+01 4.36981753e+01 61 1.08027352e-01 2.98630440e-02 8.09842819e-02 | 1.08027352e-01 2.98630440e-02 8.09842819e-02 62 2.33899133e+00 3.52021448e+00 -3.82035886e+00 | 2.33899133e+00 3.52021448e+00 -3.82035886e+00 63 4.92679207e-03 -1.47263371e-02 -1.13837153e-02 | 4.92679207e-03 -1.47263371e-02 -1.13837153e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = La (Configuration in file "config-La.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [59, 24, 63, 51, 7, 19, 47, 4, 49, 37, 42, 15, 13, 12, 33, 11, 17, 16, 27, 5, 46, 55, 41, 52, 1, 62, 57, 18, 54, 39, 36, 50, 34, 14, 32, 45, 30, 9, 48, 29, 58, 22, 10, 53, 60, 35, 20, 6, 38, 8, 31, 3, 23, 43, 28, 21, 61, 26, 40, 0, 44, 56, 25, 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)) = 16552272.2782 V(r_1,...,r_N) = 16552272.2782 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.10196729e+06 -3.15765012e+05 -2.97815939e+06 | -2.10196729e+06 -3.15765012e+05 -2.97815939e+06 1 1.99930962e+06 3.47250065e+05 2.90339079e+06 | 1.99930962e+06 3.47250065e+05 2.90339079e+06 2 -2.25932224e+03 -3.29530420e+03 -5.42242704e+03 | -2.25932224e+03 -3.29530420e+03 -5.42242704e+03 3 1.84249053e+06 -1.81817920e+06 3.38148671e+05 | 1.84249053e+06 -1.81817920e+06 3.38148671e+05 4 7.64348299e+04 -5.55581047e+04 3.20270071e+04 | 7.64348299e+04 -5.55581047e+04 3.20270071e+04 5 2.74120812e+04 1.32491216e+04 3.25701604e+04 | 2.74120812e+04 1.32491216e+04 3.25701604e+04 6 -1.20482753e+05 -3.52346632e+04 -7.15267132e+04 | -1.20482753e+05 -3.52346632e+04 -7.15267132e+04 7 1.14738521e+05 3.14812790e+04 7.40118954e+04 | 1.14738521e+05 3.14812790e+04 7.40118954e+04 8 -7.53673087e+04 -1.18150882e+05 -1.40537757e+05 | -7.53673087e+04 -1.18150882e+05 -1.40537757e+05 9 7.95359580e+04 7.27722968e+04 1.11613086e+05 | 7.95359580e+04 7.27722968e+04 1.11613086e+05 10 -4.75011815e+05 -4.88890352e+05 -4.32516726e+05 | -4.75011815e+05 -4.88890352e+05 -4.32516726e+05 11 5.01044580e+05 4.95079062e+05 4.02568970e+05 | 5.01044580e+05 4.95079062e+05 4.02568970e+05 12 -2.56801221e+04 -3.10648152e+04 -1.17299462e+04 | -2.56801221e+04 -3.10648152e+04 -1.17299462e+04 13 5.59274977e+05 -2.24979670e+05 -4.22733926e+05 | 5.59274977e+05 -2.24979670e+05 -4.22733926e+05 14 2.04332861e+05 -2.37215516e+05 1.58050084e+05 | 2.04332861e+05 -2.37215516e+05 1.58050084e+05 15 -2.16863353e+07 -1.35573721e+07 1.39482590e+07 | -2.16863353e+07 -1.35573721e+07 1.39482590e+07 16 -2.48739208e+04 -1.58687162e+04 -6.70083331e+04 | -2.48739208e+04 -1.58687162e+04 -6.70083331e+04 17 -5.14223194e+05 3.62507326e+05 8.63331922e+04 | -5.14223194e+05 3.62507326e+05 8.63331922e+04 18 -6.62336547e+06 -1.10431642e+07 -6.22882398e+06 | -6.62336547e+06 -1.10431642e+07 -6.22882398e+06 19 6.62486633e+06 1.10455842e+07 6.22707747e+06 | 6.62486633e+06 1.10455842e+07 6.22707747e+06 20 -1.52717464e+06 1.73900573e+06 -4.78138240e+05 | -1.52717464e+06 1.73900573e+06 -4.78138240e+05 21 -8.56325797e+06 -5.33339471e+06 6.72156811e+06 | -8.56325797e+06 -5.33339471e+06 6.72156811e+06 22 -7.96639659e+03 3.65029318e+03 6.22452556e+02 | -7.96639659e+03 3.65029318e+03 6.22452556e+02 23 -4.46868573e+04 7.52721559e+04 -5.96415709e+04 | -4.46868573e+04 7.52721559e+04 -5.96415709e+04 24 -3.77809932e+04 -1.05302042e+05 -7.07877962e+04 | -3.77809932e+04 -1.05302042e+05 -7.07877962e+04 25 4.15061091e+04 1.00067167e+05 5.91695466e+04 | 4.15061091e+04 1.00067167e+05 5.91695466e+04 26 -7.15704894e+04 -5.36494520e+04 -1.21757107e+05 | -7.15704894e+04 -5.36494520e+04 -1.21757107e+05 27 7.18910806e+04 5.39648465e+04 1.21487867e+05 | 7.18910806e+04 5.39648465e+04 1.21487867e+05 28 2.16767761e+07 1.35909065e+07 -1.39536204e+07 | 2.16767761e+07 1.35909065e+07 -1.39536204e+07 29 2.52517987e+04 -1.38119671e+04 -1.15648166e+04 | 2.52517987e+04 -1.38119671e+04 -1.15648166e+04 30 7.96764029e+06 4.87486149e+06 -7.12317344e+06 | 7.96764029e+06 4.87486149e+06 -7.12317344e+06 31 3.28313154e+04 8.15405138e+05 -3.40909183e+05 | 3.28313154e+04 8.15405138e+05 -3.40909183e+05 32 -4.36344407e+03 -2.48047407e+03 3.98072027e+02 | -4.36344407e+03 -2.48047407e+03 3.98072027e+02 33 -1.76782944e+07 -1.32768412e+07 3.29114989e+07 | -1.76782944e+07 -1.32768412e+07 3.29114989e+07 34 1.72615617e+07 1.37981906e+07 -3.34372995e+07 | 1.72615617e+07 1.37981906e+07 -3.34372995e+07 35 2.29535000e+04 -3.37716658e+03 1.03541714e+04 | 2.29535000e+04 -3.37716658e+03 1.03541714e+04 36 -1.15519391e+07 -7.92615343e+06 -1.23867829e+07 | -1.15519391e+07 -7.92615343e+06 -1.23867829e+07 37 1.19490858e+07 7.39192456e+06 1.29034189e+07 | 1.19490858e+07 7.39192456e+06 1.29034189e+07 38 -2.66404696e+04 -2.03498507e+04 -9.15665431e+03 | -2.66404696e+04 -2.03498507e+04 -9.15665431e+03 39 1.99048829e+04 2.14481393e+04 1.44199500e+04 | 1.99048829e+04 2.14481393e+04 1.44199500e+04 40 -2.09251391e+04 -2.46209382e+04 -3.20463095e+04 | -2.09251391e+04 -2.46209382e+04 -3.20463095e+04 41 -9.07716047e+06 6.25759805e+06 -1.26792733e+06 | -9.07716047e+06 6.25759805e+06 -1.26792733e+06 42 -1.33592616e+06 -2.48495150e+05 -2.12413270e+05 | -1.33592616e+06 -2.48495150e+05 -2.12413270e+05 43 8.19236534e+05 4.80448381e+05 6.64110241e+05 | 8.19236534e+05 4.80448381e+05 6.64110241e+05 44 9.10245801e+06 -6.25393847e+06 1.29347860e+06 | 9.10245801e+06 -6.25393847e+06 1.29347860e+06 45 4.02403953e+03 3.49343516e+03 5.15698566e+03 | 4.02403953e+03 3.49343516e+03 5.15698566e+03 46 -1.11924306e+06 -9.50410933e+05 -8.62962034e+05 | -1.11924306e+06 -9.50410933e+05 -8.62962034e+05 47 1.10929488e+06 9.48960061e+05 8.82464196e+05 | 1.10929488e+06 9.48960061e+05 8.82464196e+05 48 -1.64936455e+05 -7.23963672e+04 -1.00836629e+05 | -1.64936455e+05 -7.23963672e+04 -1.00836629e+05 49 -3.51408147e+04 1.33980845e+05 -1.31117262e+05 | -3.51408147e+04 1.33980845e+05 -1.31117262e+05 50 -4.08681634e+05 -7.40578818e+05 -8.84059758e+05 | -4.08681634e+05 -7.40578818e+05 -8.84059758e+05 51 4.43447014e+05 6.85435390e+05 9.47044131e+05 | 4.43447014e+05 6.85435390e+05 9.47044131e+05 52 9.63080029e+04 -2.29999980e+05 3.92431998e+04 | 9.63080029e+04 -2.29999980e+05 3.92431998e+04 53 -4.84886084e+03 7.89672854e+04 2.44162213e+05 | -4.84886084e+03 7.89672854e+04 2.44162213e+05 54 -1.01473357e+05 -2.79026269e+05 -2.53747343e+05 | -1.01473357e+05 -2.79026269e+05 -2.53747343e+05 55 1.00707280e+05 2.79795266e+05 2.54380714e+05 | 1.00707280e+05 2.79795266e+05 2.54380714e+05 56 -7.07898543e+05 -9.86199583e+05 -5.49080476e+05 | -7.07898543e+05 -9.86199583e+05 -5.49080476e+05 57 6.96968014e+05 9.83356973e+05 5.50532743e+05 | 6.96968014e+05 9.83356973e+05 5.50532743e+05 58 5.39678882e+05 -3.47330495e+05 7.29807140e+05 | 5.39678882e+05 -3.47330495e+05 7.29807140e+05 59 1.47694382e+04 1.71927145e+04 1.83330547e+04 | 1.47694382e+04 1.71927145e+04 1.83330547e+04 60 -1.68624361e+05 -3.86462683e+04 -1.98167696e+05 | -1.68624361e+05 -3.86462683e+04 -1.98167696e+05 61 1.82066201e+05 5.12569084e+04 1.93775460e+05 | 1.82066201e+05 5.12569084e+04 1.93775460e+05 62 -1.66021528e+04 3.52629287e+04 -6.57897217e+04 | -1.66021528e+04 3.52629287e+04 -6.57897217e+04 63 1.16901177e+05 6.33737907e+04 2.99617903e+04 | 1.16901177e+05 6.33737907e+04 2.99617903e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [36, 12, 14, 39, 42, 45, 54, 22, 63, 55, 20, 17, 1, 24, 2, 48, 29, 11, 41, 60, 10, 38, 7, 37, 13, 61, 31, 35, 34, 16, 62, 26, 43, 49, 28, 27, 0, 23, 21, 3, 47, 18, 4, 32, 56, 5, 53, 40, 15, 33, 51, 50, 59, 46, 6, 9, 44, 58, 57, 52, 19, 25, 30, 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)) = 13246.5928561 V(r_1,...,r_N) = 13246.5928561 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.49062994e+01 -1.01526129e+02 -2.35915071e+01 | -7.49062994e+01 -1.01526129e+02 -2.35915071e+01 1 1.82774132e+04 -1.02607679e+04 -2.52842968e+04 | 1.82774132e+04 -1.02607679e+04 -2.52842968e+04 2 -1.25046063e+04 -2.78287795e+04 -1.85067406e+04 | -1.25046063e+04 -2.78287795e+04 -1.85067406e+04 3 1.24887794e+04 2.78013440e+04 1.85142454e+04 | 1.24887794e+04 2.78013440e+04 1.85142454e+04 4 8.91611455e+01 -9.47613264e+01 6.19879904e+01 | 8.91611455e+01 -9.47613264e+01 6.19879904e+01 5 -3.54119706e+03 -2.19609836e+03 3.06082900e+03 | -3.54119706e+03 -2.19609836e+03 3.06082900e+03 6 -1.82877848e+04 1.04598227e+04 2.52485155e+04 | -1.82877848e+04 1.04598227e+04 2.52485155e+04 7 6.27819045e+00 -1.42045115e+01 -8.22446426e+00 | 6.27819045e+00 -1.42045115e+01 -8.22446426e+00 8 -6.41760479e+01 -1.07706179e+02 -9.46518867e+01 | -6.41760479e+01 -1.07706179e+02 -9.46518867e+01 9 7.95561400e+01 1.01014134e+02 5.80324219e+01 | 7.95561400e+01 1.01014134e+02 5.80324219e+01 10 -1.48630959e+01 -2.37511048e+01 -1.00455092e+01 | -1.48630959e+01 -2.37511048e+01 -1.00455092e+01 11 3.48652697e+03 -3.09040808e+03 -5.13528295e+03 | 3.48652697e+03 -3.09040808e+03 -5.13528295e+03 12 -5.53418338e-01 -4.50059886e+00 -7.97547259e-01 | -5.53418338e-01 -4.50059886e+00 -7.97547259e-01 13 4.73507959e+00 1.45859099e-01 2.06686032e+00 | 4.73507959e+00 1.45859099e-01 2.06686032e+00 14 3.51164873e+03 2.20747008e+03 -3.03232179e+03 | 3.51164873e+03 2.20747008e+03 -3.03232179e+03 15 -2.70368631e+03 1.57450209e+03 -2.99926904e+03 | -2.70368631e+03 1.57450209e+03 -2.99926904e+03 16 1.28911342e+00 -2.08279331e+00 -1.90954905e+00 | 1.28911342e+00 -2.08279331e+00 -1.90954905e+00 17 7.93047115e+02 -2.08446088e+03 -2.97502454e+03 | 7.93047115e+02 -2.08446088e+03 -2.97502454e+03 18 -4.13465304e+01 -8.87906087e+01 -1.43170093e+02 | -4.13465304e+01 -8.87906087e+01 -1.43170093e+02 19 -3.14909067e+01 1.08228810e+02 8.99290766e+01 | -3.14909067e+01 1.08228810e+02 8.99290766e+01 20 1.97458246e+00 -3.06488238e-01 -3.13409961e+00 | 1.97458246e+00 -3.06488238e-01 -3.13409961e+00 21 -2.08959576e+02 -2.14144327e+03 1.49040606e+03 | -2.08959576e+02 -2.14144327e+03 1.49040606e+03 22 -4.33203390e+03 -5.97250211e+03 -3.28299429e+03 | -4.33203390e+03 -5.97250211e+03 -3.28299429e+03 23 3.54409372e+03 8.05700037e+03 6.26043464e+03 | 3.54409372e+03 8.05700037e+03 6.26043464e+03 24 -5.50940504e+00 2.41414841e+01 -2.63997421e+00 | -5.50940504e+00 2.41414841e+01 -2.63997421e+00 25 -1.98037036e+01 2.74311065e+01 -4.64725849e+01 | -1.98037036e+01 2.74311065e+01 -4.64725849e+01 26 5.89569177e-01 9.42242654e-01 1.08288300e+00 | 5.89569177e-01 9.42242654e-01 1.08288300e+00 27 -1.19323184e+00 -1.55354165e+00 5.03755427e-01 | -1.19323184e+00 -1.55354165e+00 5.03755427e-01 28 -3.43511760e+03 3.08693870e+03 5.19861941e+03 | -3.43511760e+03 3.08693870e+03 5.19861941e+03 29 3.00251023e+01 -9.91047217e+00 -2.28705794e+01 | 3.00251023e+01 -9.91047217e+00 -2.28705794e+01 30 2.81590166e+02 2.11866451e+03 -1.42827874e+03 | 2.81590166e+02 2.11866451e+03 -1.42827874e+03 31 -3.80523232e+00 2.85533288e+01 -1.60803612e+01 | -3.80523232e+00 2.85533288e+01 -1.60803612e+01 32 1.50463200e+00 1.95164455e+00 -8.86673089e-01 | 1.50463200e+00 1.95164455e+00 -8.86673089e-01 33 2.22817121e+02 -4.84193638e+02 -3.12028607e+02 | 2.22817121e+02 -4.84193638e+02 -3.12028607e+02 34 -1.27644894e+01 -1.39236091e+01 -1.13276421e+01 | -1.27644894e+01 -1.39236091e+01 -1.13276421e+01 35 -2.32572554e+02 -9.03153982e+01 3.20209218e+02 | -2.32572554e+02 -9.03153982e+01 3.20209218e+02 36 1.53613823e+01 -1.72145397e+01 1.54345142e+01 | 1.53613823e+01 -1.72145397e+01 1.54345142e+01 37 -1.16474581e+00 -2.82323733e+00 1.42540919e-01 | -1.16474581e+00 -2.82323733e+00 1.42540919e-01 38 -1.45393236e+03 -4.59238056e+03 -5.33643700e+03 | -1.45393236e+03 -4.59238056e+03 -5.33643700e+03 39 1.21425531e+03 5.09149796e+03 5.63000444e+03 | 1.21425531e+03 5.09149796e+03 5.63000444e+03 40 -2.66737896e+00 1.83825888e+00 -4.99570538e-01 | -2.66737896e+00 1.83825888e+00 -4.99570538e-01 41 3.50581077e+01 -7.57161512e+01 2.19060772e+01 | 3.50581077e+01 -7.57161512e+01 2.19060772e+01 42 2.73487551e+03 -1.53399618e+03 2.93474587e+03 | 2.73487551e+03 -1.53399618e+03 2.93474587e+03 43 9.47171365e+00 -9.13809028e+00 -7.96127093e+00 | 9.47171365e+00 -9.13809028e+00 -7.96127093e+00 44 -8.82572305e+02 -1.90510084e+03 -2.22948713e+03 | -8.82572305e+02 -1.90510084e+03 -2.22948713e+03 45 8.83201046e+02 1.90486247e+03 2.22954588e+03 | 8.83201046e+02 1.90486247e+03 2.22954588e+03 46 -4.27789892e+01 2.05185971e+01 3.32915125e+01 | -4.27789892e+01 2.05185971e+01 3.32915125e+01 47 -7.11362790e+01 -1.81740621e+01 3.29898344e+01 | -7.11362790e+01 -1.81740621e+01 3.29898344e+01 48 -5.71172626e+01 -5.93091593e+01 -2.04406510e+01 | -5.71172626e+01 -5.93091593e+01 -2.04406510e+01 49 4.54822460e+01 6.02954911e+01 3.11549728e+01 | 4.54822460e+01 6.02954911e+01 3.11549728e+01 50 -1.09945494e+03 1.39564492e+02 -5.65736220e+02 | -1.09945494e+03 1.39564492e+02 -5.65736220e+02 51 8.98419138e+02 -1.02977365e+01 4.15302453e+02 | 8.98419138e+02 -1.02977365e+01 4.15302453e+02 52 -3.60886226e+01 -2.12615440e+01 -3.20612323e+01 | -3.60886226e+01 -2.12615440e+01 -3.20612323e+01 53 3.35165905e+01 2.62629215e+01 3.01760197e+01 | 3.35165905e+01 2.62629215e+01 3.01760197e+01 54 -1.37932286e+00 -1.05429184e+01 -9.10228502e+00 | -1.37932286e+00 -1.05429184e+01 -9.10228502e+00 55 2.35615688e+00 9.63878514e+00 8.72954146e+00 | 2.35615688e+00 9.63878514e+00 8.72954146e+00 56 1.67446194e+02 -6.39783282e+01 -3.90970793e+02 | 1.67446194e+02 -6.39783282e+01 -3.90970793e+02 57 -1.18555028e+01 -8.69743546e+02 -8.11098640e+02 | -1.18555028e+01 -8.69743546e+02 -8.11098640e+02 58 1.78633064e+02 8.39209073e+01 -6.17817618e+01 | 1.78633064e+02 8.39209073e+01 -6.17817618e+01 59 -1.16944878e+00 -3.00212450e-01 1.09321296e+00 | -1.16944878e+00 -3.00212450e-01 1.09321296e+00 60 -5.46553653e+02 -4.51175167e+02 -8.06759493e+02 | -5.46553653e+02 -4.51175167e+02 -8.06759493e+02 61 6.04046010e+02 4.84106897e+02 7.78134742e+02 | 6.04046010e+02 4.84106897e+02 7.78134742e+02 62 7.37418492e+01 8.27572917e+02 1.13671936e+03 | 7.37418492e+01 8.27572917e+02 1.13671936e+03 63 7.34705506e+00 4.90809576e+00 8.14269307e+00 | 7.34705506e+00 4.90809576e+00 8.14269307e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [14, 56, 30, 42, 15, 59, 43, 44, 39, 35, 53, 24, 33, 31, 0, 4, 48, 18, 17, 21, 38, 19, 28, 37, 11, 63, 55, 40, 22, 51, 2, 13, 45, 12, 54, 9, 49, 23, 20, 8, 27, 52, 3, 6, 7, 32, 58, 60, 16, 36, 62, 29, 41, 10, 34, 26, 1, 61, 46, 5, 47, 57, 50, 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)) = 309792.523095 V(r_1,...,r_N) = 309792.523095 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.82413654e+01 -3.86115943e+01 -5.26465567e+01 | -4.82413654e+01 -3.86115943e+01 -5.26465567e+01 1 -1.30485848e+03 1.19928099e+03 -1.76094757e+03 | -1.30485848e+03 1.19928099e+03 -1.76094757e+03 2 -8.86040276e+04 -1.81241815e+05 -2.16274329e+05 | -8.86040276e+04 -1.81241815e+05 -2.16274329e+05 3 9.15560708e+04 1.75905340e+05 2.12173281e+05 | 9.15560708e+04 1.75905340e+05 2.12173281e+05 4 -5.96136189e+04 -8.81789820e+04 -5.01425435e+04 | -5.96136189e+04 -8.81789820e+04 -5.01425435e+04 5 5.97928845e+04 8.72056620e+04 4.97090266e+04 | 5.97928845e+04 8.72056620e+04 4.97090266e+04 6 -3.79059610e+04 -4.97397308e+04 -3.29411047e+04 | -3.79059610e+04 -4.97397308e+04 -3.29411047e+04 7 3.67902220e+04 4.86324510e+04 3.33750982e+04 | 3.67902220e+04 4.86324510e+04 3.33750982e+04 8 -1.36815952e+01 -2.38201864e+02 -2.03222887e+02 | -1.36815952e+01 -2.38201864e+02 -2.03222887e+02 9 -3.21301519e+03 -1.07467047e+03 -5.31533751e+02 | -3.21301519e+03 -1.07467047e+03 -5.31533751e+02 10 3.61173295e+03 -8.72738619e+02 -2.37350430e+03 | 3.61173295e+03 -8.72738619e+02 -2.37350430e+03 11 3.29799530e+03 7.41556934e+02 -2.37227629e+03 | 3.29799530e+03 7.41556934e+02 -2.37227629e+03 12 -1.82486451e+05 -3.15963917e+05 -2.92592657e+05 | -1.82486451e+05 -3.15963917e+05 -2.92592657e+05 13 1.82515543e+05 3.15909239e+05 2.92516932e+05 | 1.82515543e+05 3.15909239e+05 2.92516932e+05 14 -3.48270089e+03 -1.65550817e+03 1.06914897e+03 | -3.48270089e+03 -1.65550817e+03 1.06914897e+03 15 -2.65081924e+05 -2.05223590e+05 2.47941661e+05 | -2.65081924e+05 -2.05223590e+05 2.47941661e+05 16 -2.47965548e+02 -1.67183552e+02 -2.08229805e+02 | -2.47965548e+02 -1.67183552e+02 -2.08229805e+02 17 -5.88697297e+04 5.09192162e+04 -1.02112585e+05 | -5.88697297e+04 5.09192162e+04 -1.02112585e+05 18 -6.34965735e+04 -4.58162571e+04 -5.49837354e+04 | -6.34965735e+04 -4.58162571e+04 -5.49837354e+04 19 6.34979292e+04 4.58103177e+04 5.49907838e+04 | 6.34979292e+04 4.58103177e+04 5.49907838e+04 20 5.25444845e+04 -5.09244575e+04 1.01915588e+05 | 5.25444845e+04 -5.09244575e+04 1.01915588e+05 21 9.71505242e+03 3.24348688e+03 -8.44415190e+02 | 9.71505242e+03 3.24348688e+03 -8.44415190e+02 22 -7.70521696e+02 -1.23584694e+02 -4.05171311e+02 | -7.70521696e+02 -1.23584694e+02 -4.05171311e+02 23 6.08283711e+02 7.49291893e+02 -2.32440305e+02 | 6.08283711e+02 7.49291893e+02 -2.32440305e+02 24 8.51572692e+01 4.25672069e+01 -5.57379835e+02 | 8.51572692e+01 4.25672069e+01 -5.57379835e+02 25 -4.60720463e+00 3.47665106e+02 -1.62338721e+02 | -4.60720463e+00 3.47665106e+02 -1.62338721e+02 26 1.62954694e+02 4.51541037e+01 -2.26306523e+02 | 1.62954694e+02 4.51541037e+01 -2.26306523e+02 27 1.85380130e+01 5.59551991e+01 3.45240061e+01 | 1.85380130e+01 5.59551991e+01 3.45240061e+01 28 2.65639803e+05 2.08144204e+05 -2.43547753e+05 | 2.65639803e+05 2.08144204e+05 -2.43547753e+05 29 1.79883739e+05 -2.75208385e+05 -1.66183559e+05 | 1.79883739e+05 -2.75208385e+05 -1.66183559e+05 30 -1.56243940e+03 -6.54594707e+03 -3.13774107e+03 | -1.56243940e+03 -6.54594707e+03 -3.13774107e+03 31 1.22016600e+03 7.65083919e+03 2.11067561e+03 | 1.22016600e+03 7.65083919e+03 2.11067561e+03 32 -2.06813483e+03 -1.23194729e+03 -8.20474034e+01 | -2.06813483e+03 -1.23194729e+03 -8.20474034e+01 33 -5.72910021e+04 -8.08987549e+04 -2.17646628e+04 | -5.72910021e+04 -8.08987549e+04 -2.17646628e+04 34 5.90797411e+04 8.19049250e+04 2.16878874e+04 | 5.90797411e+04 8.19049250e+04 2.16878874e+04 35 -8.70934410e+03 -1.32206105e+04 1.38042086e+04 | -8.70934410e+03 -1.32206105e+04 1.38042086e+04 36 -1.89535665e+03 -1.83313860e+03 -4.58195309e+02 | -1.89535665e+03 -1.83313860e+03 -4.58195309e+02 37 1.09057057e+02 7.08280408e+02 1.11897467e+03 | 1.09057057e+02 7.08280408e+02 1.11897467e+03 38 -5.81687906e+01 4.22156429e+02 3.25540269e+02 | -5.81687906e+01 4.22156429e+02 3.25540269e+02 39 -6.37981899e+03 -1.96313600e+04 2.35200946e+04 | -6.37981899e+03 -1.96313600e+04 2.35200946e+04 40 1.04867390e+03 -9.01625860e+02 2.13722211e+03 | 1.04867390e+03 -9.01625860e+02 2.13722211e+03 41 2.18513124e+03 -5.45351469e+03 -6.81437273e+03 | 2.18513124e+03 -5.45351469e+03 -6.81437273e+03 42 -2.11681508e+04 -3.88344068e+04 -2.22574069e+04 | -2.11681508e+04 -3.88344068e+04 -2.22574069e+04 43 2.14081854e+04 3.88313386e+04 2.20629811e+04 | 2.14081854e+04 3.88313386e+04 2.20629811e+04 44 5.13373507e+02 -1.77675026e+03 -2.70489004e+02 | 5.13373507e+02 -1.77675026e+03 -2.70489004e+02 45 5.59057048e+02 7.45835978e+02 6.27411349e+02 | 5.59057048e+02 7.45835978e+02 6.27411349e+02 46 -3.43449382e+04 -6.69208332e+04 -2.77762689e+04 | -3.43449382e+04 -6.69208332e+04 -2.77762689e+04 47 -1.23071477e+05 2.80543375e+02 1.48426322e+05 | -1.23071477e+05 2.80543375e+02 1.48426322e+05 48 -9.28345095e+03 -6.99527427e+03 -3.00857554e+03 | -9.28345095e+03 -6.99527427e+03 -3.00857554e+03 49 -1.54875164e+04 -3.55809015e+04 4.73840082e+04 | -1.54875164e+04 -3.55809015e+04 4.73840082e+04 50 1.83740816e+04 4.49500877e+04 -3.83736426e+04 | 1.83740816e+04 4.49500877e+04 -3.83736426e+04 51 -1.54343815e+01 7.67866743e+01 -4.72958075e+01 | -1.54343815e+01 7.67866743e+01 -4.72958075e+01 52 6.42221672e+03 1.94370591e+04 -2.33207879e+04 | 6.42221672e+03 1.94370591e+04 -2.33207879e+04 53 -1.79052998e+03 -2.04326104e+03 2.01479649e+03 | -1.79052998e+03 -2.04326104e+03 2.01479649e+03 54 -3.14468305e+02 -5.60885718e+02 -5.83969811e+02 | -3.14468305e+02 -5.60885718e+02 -5.83969811e+02 55 2.55790541e+02 6.08106623e+02 6.43410401e+02 | 2.55790541e+02 6.08106623e+02 6.43410401e+02 56 8.45384936e+03 1.34576650e+04 -1.37954702e+04 | 8.45384936e+03 1.34576650e+04 -1.37954702e+04 57 -8.56418058e+01 -2.46036555e+02 2.27254658e+02 | -8.56418058e+01 -2.46036555e+02 2.27254658e+02 58 -1.78438677e+05 2.74777410e+05 1.66399023e+05 | -1.78438677e+05 2.74777410e+05 1.66399023e+05 59 1.50036768e+02 8.64556485e+01 1.94981794e+02 | 1.50036768e+02 8.64556485e+01 1.94981794e+02 60 1.55876370e+05 7.41508791e+04 -1.14286884e+05 | 1.55876370e+05 7.41508791e+04 -1.14286884e+05 61 7.37656749e+01 2.43305371e+01 2.56751202e+01 | 7.37656749e+01 2.43305371e+01 2.56751202e+01 62 1.56442082e+03 2.01665837e+03 -1.82774529e+03 | 1.56442082e+03 2.01665837e+03 -1.82774529e+03 63 9.41191480e+01 6.21351818e+01 7.77235631e+01 | 9.41191480e+01 6.21351818e+01 7.77235631e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Lu (Configuration in file "config-Lu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [51, 43, 26, 6, 57, 21, 3, 24, 13, 19, 41, 53, 46, 8, 29, 44, 49, 45, 48, 9, 22, 5, 20, 34, 7, 58, 2, 62, 32, 14, 33, 63, 28, 30, 23, 36, 35, 55, 50, 52, 56, 10, 54, 1, 15, 17, 12, 60, 18, 16, 38, 0, 39, 11, 42, 37, 40, 4, 25, 61, 47, 59, 27, 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)) = 13345963.9749 V(r_1,...,r_N) = 13345963.9749 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.23485180e+03 -4.02248991e+03 -3.34175759e+03 | -9.23485180e+03 -4.02248991e+03 -3.34175759e+03 1 -2.32453005e+06 -3.52185885e+06 4.45823047e+06 | -2.32453005e+06 -3.52185885e+06 4.45823047e+06 2 2.33343418e+06 3.52565491e+06 -4.45530976e+06 | 2.33343418e+06 3.52565491e+06 -4.45530976e+06 3 -4.48955698e+04 6.96656944e+04 -8.86859116e+04 | -4.48955698e+04 6.96656944e+04 -8.86859116e+04 4 -1.80418633e+03 -2.68535360e+03 -3.43714429e+03 | -1.80418633e+03 -2.68535360e+03 -3.43714429e+03 5 -1.24698247e+07 7.22570329e+06 -1.07451052e+07 | -1.24698247e+07 7.22570329e+06 -1.07451052e+07 6 -1.06051062e+05 -6.55261065e+04 -4.86394647e+04 | -1.06051062e+05 -6.55261065e+04 -4.86394647e+04 7 9.24700348e+04 2.88843262e+04 7.74970536e+04 | 9.24700348e+04 2.88843262e+04 7.74970536e+04 8 -2.30494524e+05 -1.43714136e+05 -8.88922800e+04 | -2.30494524e+05 -1.43714136e+05 -8.88922800e+04 9 1.56602446e+05 7.85753650e+04 1.83622435e+05 | 1.56602446e+05 7.85753650e+04 1.83622435e+05 10 7.33745703e+04 6.54639326e+04 -9.55688796e+04 | 7.33745703e+04 6.54639326e+04 -9.55688796e+04 11 7.85307361e+05 -7.42384177e+05 -1.24217316e+06 | 7.85307361e+05 -7.42384177e+05 -1.24217316e+06 12 -2.48784784e+03 -3.54397107e+03 -2.55319767e+03 | -2.48784784e+03 -3.54397107e+03 -2.55319767e+03 13 5.31963872e+03 -9.51979628e+02 -4.14317886e+03 | 5.31963872e+03 -9.51979628e+02 -4.14317886e+03 14 5.58380673e+04 -8.30093273e+04 8.04656281e+04 | 5.58380673e+04 -8.30093273e+04 8.04656281e+04 15 -1.38987556e+03 -5.40273878e+02 -3.63977892e+02 | -1.38987556e+03 -5.40273878e+02 -3.63977892e+02 16 -1.33345592e+03 -1.85336860e+03 -3.58672042e+02 | -1.33345592e+03 -1.85336860e+03 -3.58672042e+02 17 -3.65245047e+05 -2.57514168e+05 2.11528402e+05 | -3.65245047e+05 -2.57514168e+05 2.11528402e+05 18 3.65897469e+05 2.59034371e+05 -2.11683049e+05 | 3.65897469e+05 2.59034371e+05 -2.11683049e+05 19 -2.02125979e+05 4.55198514e+05 -7.96195533e+05 | -2.02125979e+05 4.55198514e+05 -7.96195533e+05 20 -3.97674487e+03 4.18937786e+04 -2.47585599e+04 | -3.97674487e+03 4.18937786e+04 -2.47585599e+04 21 1.36519802e+04 -6.10202365e+03 -4.99714778e+03 | 1.36519802e+04 -6.10202365e+03 -4.99714778e+03 22 -2.69679208e+03 -1.28994383e+03 -5.96258949e+02 | -2.69679208e+03 -1.28994383e+03 -5.96258949e+02 23 1.01606231e+03 6.80484393e+03 -5.26283804e+03 | 1.01606231e+03 6.80484393e+03 -5.26283804e+03 24 4.21090163e+03 2.40866708e+03 -5.77493764e+03 | 4.21090163e+03 2.40866708e+03 -5.77493764e+03 25 -8.41011618e+05 -6.11259053e+05 5.15505443e+05 | -8.41011618e+05 -6.11259053e+05 5.15505443e+05 26 8.42035017e+05 6.09212589e+05 -5.17174580e+05 | 8.42035017e+05 6.09212589e+05 -5.17174580e+05 27 1.02976737e+03 9.52004813e+02 5.35459441e+02 | 1.02976737e+03 9.52004813e+02 5.35459441e+02 28 -7.84653521e+05 7.42763420e+05 1.24155044e+06 | -7.84653521e+05 7.42763420e+05 1.24155044e+06 29 2.59845055e+03 -1.25145360e+03 -3.47973714e+03 | 2.59845055e+03 -1.25145360e+03 -3.47973714e+03 30 2.00619577e+05 -4.53521405e+05 7.96791917e+05 | 2.00619577e+05 -4.53521405e+05 7.96791917e+05 31 7.58373448e+02 6.21837506e+02 7.90712184e+02 | 7.58373448e+02 6.21837506e+02 7.90712184e+02 32 -3.82450304e+02 -1.69082872e+03 -3.98473203e+03 | -3.82450304e+02 -1.69082872e+03 -3.98473203e+03 33 8.83787929e+02 -5.97440058e+03 4.85663039e+02 | 8.83787929e+02 -5.97440058e+03 4.85663039e+02 34 -4.07075211e+03 -3.39715893e+03 5.28657971e+02 | -4.07075211e+03 -3.39715893e+03 5.28657971e+02 35 -2.72026610e+06 5.60556340e+06 -8.33769478e+06 | -2.72026610e+06 5.60556340e+06 -8.33769478e+06 36 -3.87280271e+04 -7.59340768e+04 -4.61656140e+04 | -3.87280271e+04 -7.59340768e+04 -4.61656140e+04 37 9.86292931e+03 5.68556782e+04 7.07249940e+04 | 9.86292931e+03 5.68556782e+04 7.07249940e+04 38 -6.05154727e+07 -1.14892918e+07 -3.40976461e+07 | -6.05154727e+07 -1.14892918e+07 -3.40976461e+07 39 6.05138882e+07 1.14969218e+07 3.41009343e+07 | 6.05138882e+07 1.14969218e+07 3.41009343e+07 40 1.24678486e+07 -7.22585989e+06 1.07397631e+07 | 1.24678486e+07 -7.22585989e+06 1.07397631e+07 41 -3.11916380e+04 1.59454255e+04 9.95343935e+02 | -3.11916380e+04 1.59454255e+04 9.95343935e+02 42 2.56594987e+05 -3.45783012e+06 -7.42665401e+05 | 2.56594987e+05 -3.45783012e+06 -7.42665401e+05 43 -2.57125399e+05 3.46119793e+06 7.49890218e+05 | -2.57125399e+05 3.46119793e+06 7.49890218e+05 44 3.70288412e+04 -1.76987215e+04 6.42642718e+03 | 3.70288412e+04 -1.76987215e+04 6.42642718e+03 45 6.61920893e+01 5.44652932e+01 6.81774954e+01 | 6.61920893e+01 5.44652932e+01 6.81774954e+01 46 2.75206153e+06 -5.58346893e+06 8.31704247e+06 | 2.75206153e+06 -5.58346893e+06 8.31704247e+06 47 -1.63349785e+07 -1.69706378e+07 1.32289743e+07 | -1.63349785e+07 -1.69706378e+07 1.32289743e+07 48 -3.55517784e+03 3.08955876e+03 1.89930285e+03 | -3.55517784e+03 3.08955876e+03 1.89930285e+03 49 -9.91687534e+03 -4.34343409e+04 5.00322636e+04 | -9.91687534e+03 -4.34343409e+04 5.00322636e+04 50 6.48996938e+02 4.72926411e+04 -3.65498296e+04 | 6.48996938e+02 4.72926411e+04 -3.65498296e+04 51 -5.38296825e+03 3.12403945e+03 -5.13229070e+03 | -5.38296825e+03 3.12403945e+03 -5.13229070e+03 52 -1.04740107e+05 -1.40421656e+05 -7.10072701e+04 | -1.04740107e+05 -1.40421656e+05 -7.10072701e+04 53 1.04256402e+05 1.41286730e+05 7.19192489e+04 | 1.04256402e+05 1.41286730e+05 7.19192489e+04 54 -1.82673374e+05 -2.18067412e+05 -2.64064416e+05 | -1.82673374e+05 -2.18067412e+05 -2.64064416e+05 55 1.82100395e+05 2.18570228e+05 2.64639258e+05 | 1.82100395e+05 2.18570228e+05 2.64639258e+05 56 -1.00225215e+05 -1.17922020e+05 -3.59165410e+05 | -1.00225215e+05 -1.17922020e+05 -3.59165410e+05 57 5.37180739e+04 8.17675512e+04 3.81309709e+05 | 5.37180739e+04 8.17675512e+04 3.81309709e+05 58 1.53951820e+04 -4.16444262e+03 -3.44173891e+04 | 1.53951820e+04 -4.16444262e+03 -3.44173891e+04 59 2.87422845e+04 3.19775427e+04 9.28671663e+03 | 2.87422845e+04 3.19775427e+04 9.28671663e+03 60 1.63393292e+07 1.69698056e+07 -1.32247234e+07 | 1.63393292e+07 1.69698056e+07 -1.32247234e+07 61 1.16867293e+02 7.77688255e+01 8.69788320e+01 | 1.16867293e+02 7.77688255e+01 8.69788320e+01 62 -6.46458831e+04 -7.05048880e+04 -4.78374733e+04 | -6.46458831e+04 -7.05048880e+04 -4.78374733e+04 63 6.84046151e+04 8.09587049e+04 5.80242862e+04 | 6.84046151e+04 8.09587049e+04 5.80242862e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [48, 61, 62, 51, 10, 59, 50, 20, 9, 8, 4, 60, 14, 55, 12, 52, 44, 30, 25, 36, 7, 47, 57, 46, 35, 18, 40, 54, 42, 38, 17, 37, 41, 34, 33, 24, 19, 31, 29, 53, 26, 32, 28, 63, 16, 58, 23, 21, 0, 56, 6, 3, 15, 39, 27, 13, 49, 22, 45, 5, 11, 1, 2, 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)) = 4208599.66339 V(r_1,...,r_N) = 4208599.66339 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.26764759e+04 -2.34079109e+04 -3.63754801e+04 | -3.26764759e+04 -2.34079109e+04 -3.63754801e+04 1 -2.34165911e+05 1.71976175e+05 -3.53699450e+05 | -2.34165911e+05 1.71976175e+05 -3.53699450e+05 2 1.64930157e+02 -1.08504686e+03 -1.17652378e+03 | 1.64930157e+02 -1.08504686e+03 -1.17652378e+03 3 -4.94770933e+03 -2.43076958e+03 5.16698493e+03 | -4.94770933e+03 -2.43076958e+03 5.16698493e+03 4 2.66193685e+05 -1.49330550e+05 3.89405892e+05 | 2.66193685e+05 -1.49330550e+05 3.89405892e+05 5 5.47638633e+02 -1.01630360e+02 6.04527700e+02 | 5.47638633e+02 -1.01630360e+02 6.04527700e+02 6 -5.68144980e+04 -5.64872277e+04 -3.75802529e+04 | -5.68144980e+04 -5.64872277e+04 -3.75802529e+04 7 5.36921406e+04 5.55134384e+04 4.14732761e+04 | 5.36921406e+04 5.55134384e+04 4.14732761e+04 8 -1.28856467e+01 -5.82874863e+00 -7.19344443e+00 | -1.28856467e+01 -5.82874863e+00 -7.19344443e+00 9 -6.55262256e+04 -1.08858443e+05 1.00856159e+05 | -6.55262256e+04 -1.08858443e+05 1.00856159e+05 10 6.54982954e+04 1.08833581e+05 -1.00899279e+05 | 6.54982954e+04 1.08833581e+05 -1.00899279e+05 11 1.44300396e+02 -3.47282287e+01 -8.36244529e+01 | 1.44300396e+02 -3.47282287e+01 -8.36244529e+01 12 -1.26397677e+06 -2.13370153e+05 -1.70678800e+05 | -1.26397677e+06 -2.13370153e+05 -1.70678800e+05 13 1.26399247e+06 2.13353542e+05 1.70684875e+05 | 1.26399247e+06 2.13353542e+05 1.70684875e+05 14 -1.13716058e+04 -6.67902990e+03 -5.85417784e+01 | -1.13716058e+04 -6.67902990e+03 -5.85417784e+01 15 1.01939044e+04 5.41116304e+03 4.51818363e+02 | 1.01939044e+04 5.41116304e+03 4.51818363e+02 16 -1.05976342e+02 -1.02298981e+01 -9.40109697e+01 | -1.05976342e+02 -1.02298981e+01 -9.40109697e+01 17 -3.61826063e+03 -2.94264751e+03 2.08605167e+03 | -3.61826063e+03 -2.94264751e+03 2.08605167e+03 18 -5.94163420e+01 1.04707010e+03 -3.67889912e+03 | -5.94163420e+01 1.04707010e+03 -3.67889912e+03 19 3.57428646e+03 4.51588167e+03 5.89600564e+02 | 3.57428646e+03 4.51588167e+03 5.89600564e+02 20 2.66011558e+03 -6.45019080e+01 -1.75072279e+03 | 2.66011558e+03 -6.45019080e+01 -1.75072279e+03 21 -1.00408979e+04 -9.57920491e+02 -6.73856170e+03 | -1.00408979e+04 -9.57920491e+02 -6.73856170e+03 22 -5.48898869e+02 -7.08317170e+02 -6.76311072e+02 | -5.48898869e+02 -7.08317170e+02 -6.76311072e+02 23 4.30711694e+02 7.79244380e+02 5.68767511e+02 | 4.30711694e+02 7.79244380e+02 5.68767511e+02 24 3.53549051e+03 -1.09702516e+03 -8.24715446e+03 | 3.53549051e+03 -1.09702516e+03 -8.24715446e+03 25 8.37526069e+03 -9.33263697e+03 -4.92262116e+03 | 8.37526069e+03 -9.33263697e+03 -4.92262116e+03 26 2.23736512e+03 5.47900153e+03 -1.29390886e+03 | 2.23736512e+03 5.47900153e+03 -1.29390886e+03 27 8.57008856e+01 6.13676623e+01 8.43707213e+00 | 8.57008856e+01 6.13676623e+01 8.43707213e+00 28 1.05521029e+03 1.15488717e+03 -3.11876260e+02 | 1.05521029e+03 1.15488717e+03 -3.11876260e+02 29 2.99655631e+02 -9.63370167e+01 -2.97645446e+01 | 2.99655631e+02 -9.63370167e+01 -2.97645446e+01 30 -8.67431441e+03 7.36251879e+03 8.97463476e+03 | -8.67431441e+03 7.36251879e+03 8.97463476e+03 31 -2.75934610e+03 1.16702178e+03 -1.87856798e+03 | -2.75934610e+03 1.16702178e+03 -1.87856798e+03 32 -6.12813268e+02 -7.08600732e+02 -1.22400198e+03 | -6.12813268e+02 -7.08600732e+02 -1.22400198e+03 33 -6.83745508e+04 5.19473278e+04 -2.27648524e+04 | -6.83745508e+04 5.19473278e+04 -2.27648524e+04 34 -1.27304480e+02 2.79467357e+02 8.29425151e+01 | -1.27304480e+02 2.79467357e+02 8.29425151e+01 35 2.94447463e+02 5.49610052e+03 -5.52704320e+03 | 2.94447463e+02 5.49610052e+03 -5.52704320e+03 36 6.89317087e+04 -5.13224228e+04 2.40456848e+04 | 6.89317087e+04 -5.13224228e+04 2.40456848e+04 37 -3.01312540e+05 2.31363508e+04 3.80552869e+05 | -3.01312540e+05 2.31363508e+04 3.80552869e+05 38 -5.94938753e+04 -9.79651461e+04 -3.19230640e+04 | -5.94938753e+04 -9.79651461e+04 -3.19230640e+04 39 -5.97655241e+06 -5.48272992e+06 2.15181548e+07 | -5.97655241e+06 -5.48272992e+06 2.15181548e+07 40 -3.71127823e+03 -6.34994729e+03 -2.01497500e+03 | -3.71127823e+03 -6.34994729e+03 -2.01497500e+03 41 -1.79786257e+05 -1.39051792e+05 7.13999450e+04 | -1.79786257e+05 -1.39051792e+05 7.13999450e+04 42 -6.00683852e+06 -9.63117296e+06 -2.01373277e+06 | -6.00683852e+06 -9.63117296e+06 -2.01373277e+06 43 6.19035735e+06 9.77648740e+06 1.94423610e+06 | 6.19035735e+06 9.77648740e+06 1.94423610e+06 44 -9.78686222e-01 -6.06444426e+01 1.32828116e+01 | -9.78686222e-01 -6.06444426e+01 1.32828116e+01 45 2.17740021e+01 3.58742850e+01 1.75201559e+01 | 2.17740021e+01 3.58742850e+01 1.75201559e+01 46 3.00996467e+05 -2.86940550e+04 -3.74982193e+05 | 3.00996467e+05 -2.86940550e+04 -3.74982193e+05 47 -7.91668864e+01 -3.00068690e+01 1.53813328e+02 | -7.91668864e+01 -3.00068690e+01 1.53813328e+02 48 -1.45063597e+05 4.05719012e+04 -1.78997941e+05 | -1.45063597e+05 4.05719012e+04 -1.78997941e+05 49 1.45197612e+05 -3.87331119e+04 1.76296007e+05 | 1.45197612e+05 -3.87331119e+04 1.76296007e+05 50 -2.10418424e+02 -1.64208249e+02 3.54295881e+01 | -2.10418424e+02 -1.64208249e+02 3.54295881e+01 51 -2.50956495e+02 2.54125474e+02 5.51915776e+02 | -2.50956495e+02 2.54125474e+02 5.51915776e+02 52 6.03584955e+06 5.57893466e+06 -2.14833386e+07 | 6.03584955e+06 5.57893466e+06 -2.14833386e+07 53 -4.29280503e+03 -2.28266974e+03 4.70237959e+03 | -4.29280503e+03 -2.28266974e+03 4.70237959e+03 54 -8.71924152e+04 -7.31136472e+04 -3.38889344e+04 | -8.71924152e+04 -7.31136472e+04 -3.38889344e+04 55 8.71935668e+04 7.31121391e+04 3.38868578e+04 | 8.71935668e+04 7.31121391e+04 3.38868578e+04 56 -7.59011223e+06 -5.40463600e+06 -5.89683597e+06 | -7.59011223e+06 -5.40463600e+06 -5.89683597e+06 57 7.59993787e+06 5.40577661e+06 5.90330121e+06 | 7.59993787e+06 5.40577661e+06 5.90330121e+06 58 2.38859576e+03 -1.32534149e+03 8.36797961e+02 | 2.38859576e+03 -1.32534149e+03 8.36797961e+02 59 8.20708660e+02 3.47356534e+02 7.10496097e+02 | 8.20708660e+02 3.47356534e+02 7.10496097e+02 60 -1.90102062e+03 -2.87561242e+03 -1.23471676e+03 | -1.90102062e+03 -2.87561242e+03 -1.23471676e+03 61 2.26282520e+03 2.89664073e+03 1.45170944e+03 | 2.26282520e+03 2.89664073e+03 1.45170944e+03 62 4.21868663e+03 2.21561603e+03 -4.68889927e+03 | 4.21868663e+03 2.21561603e+03 -4.68889927e+03 63 6.00180968e+01 7.05593495e+01 3.47976895e+01 | 6.00180968e+01 7.05593495e+01 3.47976895e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mg (Configuration in file "config-Mg.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [24, 9, 29, 34, 52, 53, 25, 37, 17, 1, 38, 58, 49, 63, 42, 36, 23, 8, 61, 35, 32, 40, 39, 16, 0, 6, 48, 47, 44, 2, 43, 50, 20, 62, 3, 19, 15, 7, 10, 22, 21, 60, 14, 30, 28, 55, 56, 27, 26, 12, 31, 54, 4, 5, 51, 45, 46, 59, 11, 57, 41, 18, 33, 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)) = 4328.2270861 V(r_1,...,r_N) = 4328.2270861 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.21455578e+02 -4.80005944e+02 -6.48088962e+02 | -6.21455578e+02 -4.80005944e+02 -6.48088962e+02 1 8.96642500e+02 1.92720685e+02 2.96644265e+02 | 8.96642500e+02 1.92720685e+02 2.96644265e+02 2 2.47110513e+00 2.06217974e+00 -1.94543323e+00 | 2.47110513e+00 2.06217974e+00 -1.94543323e+00 3 1.25626364e+01 -6.26994814e+01 -1.54453679e+01 | 1.25626364e+01 -6.26994814e+01 -1.54453679e+01 4 3.25418337e+00 -2.06120533e+00 2.37916924e+00 | 3.25418337e+00 -2.06120533e+00 2.37916924e+00 5 -5.97276507e+03 3.55826043e+03 -4.33121647e+03 | -5.97276507e+03 3.55826043e+03 -4.33121647e+03 6 -2.82854377e+02 2.84995361e+02 3.49259758e+02 | -2.82854377e+02 2.84995361e+02 3.49259758e+02 7 -9.62026064e+00 3.50792270e+00 -1.07689936e+01 | -9.62026064e+00 3.50792270e+00 -1.07689936e+01 8 -6.32211991e+00 -1.06659538e+01 -6.11829263e+00 | -6.32211991e+00 -1.06659538e+01 -6.11829263e+00 9 7.94212850e+00 1.05536969e+01 -3.53463385e+00 | 7.94212850e+00 1.05536969e+01 -3.53463385e+00 10 -4.64429158e+00 -2.44578392e+00 -4.10818873e+00 | -4.64429158e+00 -2.44578392e+00 -4.10818873e+00 11 9.46718211e+00 -3.55467931e+00 -8.32815220e-01 | 9.46718211e+00 -3.55467931e+00 -8.32815220e-01 12 2.86482778e+00 -3.86217983e+00 7.17145503e-01 | 2.86482778e+00 -3.86217983e+00 7.17145503e-01 13 6.37498118e+01 -4.48442184e+01 -1.01532861e+01 | 6.37498118e+01 -4.48442184e+01 -1.01532861e+01 14 4.45950605e+01 3.59296519e+01 -4.54808723e+01 | 4.45950605e+01 3.59296519e+01 -4.54808723e+01 15 -2.18610758e+03 8.42744897e+03 -3.28165838e+03 | -2.18610758e+03 8.42744897e+03 -3.28165838e+03 16 -2.31373409e-01 -5.13986993e-01 7.84644665e-02 | -2.31373409e-01 -5.13986993e-01 7.84644665e-02 17 -1.06151519e+02 -1.05215871e+02 1.55967109e+02 | -1.06151519e+02 -1.05215871e+02 1.55967109e+02 18 9.57332789e+01 1.35321157e+02 -1.92693666e+02 | 9.57332789e+01 1.35321157e+02 -1.92693666e+02 19 6.41382770e-01 1.50724721e+00 1.46084805e+00 | 6.41382770e-01 1.50724721e+00 1.46084805e+00 20 -3.20523565e+01 1.69403946e+00 6.50936465e+01 | -3.20523565e+01 1.69403946e+00 6.50936465e+01 21 -5.84278061e+01 -8.47157656e+01 8.96626179e+01 | -5.84278061e+01 -8.47157656e+01 8.96626179e+01 22 -3.17894476e+02 -9.42090815e+01 -6.89239310e+02 | -3.17894476e+02 -9.42090815e+01 -6.89239310e+02 23 -1.68820704e+01 2.86990087e+02 4.79199957e+02 | -1.68820704e+01 2.86990087e+02 4.79199957e+02 24 -1.82183763e+01 -1.57912812e+01 -4.40954681e+01 | -1.82183763e+01 -1.57912812e+01 -4.40954681e+01 25 -2.33145418e+01 8.63027858e+00 6.72378782e+01 | -2.33145418e+01 8.63027858e+00 6.72378782e+01 26 -1.79136727e+03 -1.21604420e+03 -9.93402632e+02 | -1.79136727e+03 -1.21604420e+03 -9.93402632e+02 27 1.84132933e+03 1.28501482e+03 9.33064347e+02 | 1.84132933e+03 1.28501482e+03 9.33064347e+02 28 2.25568111e+01 -2.35559670e+01 1.92289700e+01 | 2.25568111e+01 -2.35559670e+01 1.92289700e+01 29 2.20322748e+00 2.96392790e+00 2.13173775e+00 | 2.20322748e+00 2.96392790e+00 2.13173775e+00 30 -1.97468916e+02 -3.80349890e+02 -1.61918910e+02 | -1.97468916e+02 -3.80349890e+02 -1.61918910e+02 31 2.50296383e+02 4.74152759e+02 6.92284760e+01 | 2.50296383e+02 4.74152759e+02 6.92284760e+01 32 -3.04802489e+00 -2.23475139e+00 -5.04318112e+00 | -3.04802489e+00 -2.23475139e+00 -5.04318112e+00 33 4.24512722e+02 -8.58586322e+02 -2.90509529e+02 | 4.24512722e+02 -8.58586322e+02 -2.90509529e+02 34 2.93594355e+01 1.10447311e+01 -1.95484291e+01 | 2.93594355e+01 1.10447311e+01 -1.95484291e+01 35 6.69457887e+01 -2.92100548e+02 -3.27711706e+02 | 6.69457887e+01 -2.92100548e+02 -3.27711706e+02 36 1.77464320e+02 -1.71102767e+02 4.52558712e+01 | 1.77464320e+02 -1.71102767e+02 4.52558712e+01 37 -9.91195440e+00 -2.21091613e+01 1.49639446e+01 | -9.91195440e+00 -2.21091613e+01 1.49639446e+01 38 -6.22750578e+02 1.00585298e+03 2.81091265e+02 | -6.22750578e+02 1.00585298e+03 2.81091265e+02 39 1.99660443e-01 6.91272048e+00 4.87229584e+00 | 1.99660443e-01 6.91272048e+00 4.87229584e+00 40 5.91998878e+03 -3.59244835e+03 4.38358089e+03 | 5.91998878e+03 -3.59244835e+03 4.38358089e+03 41 -2.99329256e+02 2.50202250e+02 -1.68031554e+02 | -2.99329256e+02 2.50202250e+02 -1.68031554e+02 42 2.13874370e+03 -8.35357653e+03 3.23415020e+03 | 2.13874370e+03 -8.35357653e+03 3.23415020e+03 43 4.56834961e+00 -3.34567374e+00 -1.82550093e+00 | 4.56834961e+00 -3.34567374e+00 -1.82550093e+00 44 2.92883516e+02 -2.82176365e+02 2.21577949e+02 | 2.92883516e+02 -2.82176365e+02 2.21577949e+02 45 2.75921959e-01 2.92028254e-01 5.84379465e-01 | 2.75921959e-01 2.92028254e-01 5.84379465e-01 46 -2.22442897e+01 -1.61654222e+00 -6.05066713e+01 | -2.22442897e+01 -1.61654222e+00 -6.05066713e+01 47 3.31903141e+01 2.29728651e+01 4.54374208e+01 | 3.31903141e+01 2.29728651e+01 4.54374208e+01 48 -2.66883997e+00 -7.14795694e-01 3.30586077e-01 | -2.66883997e+00 -7.14795694e-01 3.30586077e-01 49 3.62081883e+02 -1.47647274e+02 -2.74532866e+02 | 3.62081883e+02 -1.47647274e+02 -2.74532866e+02 50 3.60877867e+02 -1.75916374e+02 1.82893652e+02 | 3.60877867e+02 -1.75916374e+02 1.82893652e+02 51 2.52750777e+00 2.11401318e+00 1.10680951e+00 | 2.52750777e+00 2.11401318e+00 1.10680951e+00 52 -1.13761803e+03 -1.43548933e+03 -9.64104908e+02 | -1.13761803e+03 -1.43548933e+03 -9.64104908e+02 53 1.06951188e+03 1.72888785e+03 1.29113899e+03 | 1.06951188e+03 1.72888785e+03 1.29113899e+03 54 -3.88979713e+02 1.30123942e+02 3.01775707e+02 | -3.88979713e+02 1.30123942e+02 3.01775707e+02 55 2.67625869e-01 -6.96911954e-04 1.59765945e-03 | 2.67625869e-01 -6.96911954e-04 1.59765945e-03 56 -9.35221314e+00 -1.13167558e+01 5.72119534e+00 | -9.35221314e+00 -1.13167558e+01 5.72119534e+00 57 -4.18277599e+03 5.01589169e+03 -4.24488535e+03 | -4.18277599e+03 5.01589169e+03 -4.24488535e+03 58 1.58737830e+02 3.58578319e+02 -2.54949042e+02 | 1.58737830e+02 3.58578319e+02 -2.54949042e+02 59 1.64201679e-01 1.60514957e-01 1.06055559e-01 | 1.64201679e-01 1.60514957e-01 1.06055559e-01 60 4.07206121e+03 -5.45204524e+03 4.44180885e+03 | 4.07206121e+03 -5.45204524e+03 4.44180885e+03 61 -8.76295594e-02 1.88900555e-02 -1.02210791e-01 | -8.76295594e-02 1.88900555e-02 -1.02210791e-01 62 -4.66077485e+01 8.70221647e+01 6.30983430e+01 | -4.66077485e+01 8.70221647e+01 6.30983430e+01 63 4.79902030e-01 1.13479205e+00 1.60224093e+00 | 4.79902030e-01 1.13479205e+00 1.60224093e+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 = [45, 17, 41, 52, 61, 56, 44, 48, 58, 16, 11, 10, 60, 30, 38, 26, 9, 1, 62, 53, 24, 36, 40, 43, 20, 27, 15, 25, 50, 39, 13, 33, 37, 31, 46, 63, 21, 32, 14, 29, 22, 2, 51, 23, 6, 0, 34, 54, 7, 57, 28, 42, 3, 19, 47, 59, 5, 49, 8, 55, 12, 4, 18, 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)) = 229582.872519 V(r_1,...,r_N) = 229582.872519 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.74004635e+01 -1.89745717e+01 -1.17498920e+01 | -2.74004635e+01 -1.89745717e+01 -1.17498920e+01 1 -2.99407342e+04 5.50395177e+04 -3.91528517e+04 | -2.99407342e+04 5.50395177e+04 -3.91528517e+04 2 3.34949644e+01 4.87149622e+01 -7.26117434e+01 | 3.34949644e+01 4.87149622e+01 -7.26117434e+01 3 -9.96533630e+00 -1.23753498e+01 6.64065573e+01 | -9.96533630e+00 -1.23753498e+01 6.64065573e+01 4 2.99203978e+04 -5.50703362e+04 3.92295089e+04 | 2.99203978e+04 -5.50703362e+04 3.92295089e+04 5 -2.12195589e+05 1.46546901e+05 -2.04094826e+05 | -2.12195589e+05 1.46546901e+05 -2.04094826e+05 6 -1.28053136e+02 -1.33815003e+02 -1.10264365e+02 | -1.28053136e+02 -1.33815003e+02 -1.10264365e+02 7 5.70950368e+01 7.14994352e+01 1.89582074e+02 | 5.70950368e+01 7.14994352e+01 1.89582074e+02 8 -7.31061612e+04 -1.20030196e+05 -1.47345483e+05 | -7.31061612e+04 -1.20030196e+05 -1.47345483e+05 9 7.31459717e+04 1.19973835e+05 1.47274791e+05 | 7.31459717e+04 1.19973835e+05 1.47274791e+05 10 -3.70049889e+05 -4.44454465e+05 -1.93317546e+05 | -3.70049889e+05 -4.44454465e+05 -1.93317546e+05 11 3.70049246e+05 4.44447535e+05 1.93306972e+05 | 3.70049246e+05 4.44447535e+05 1.93306972e+05 12 9.88516049e+01 -3.35956604e+01 -4.72210826e+01 | 9.88516049e+01 -3.35956604e+01 -4.72210826e+01 13 8.54476922e+01 -4.24282020e+01 -7.75748849e+01 | 8.54476922e+01 -4.24282020e+01 -7.75748849e+01 14 7.26405000e+01 3.71927285e+02 -2.27423275e+02 | 7.26405000e+01 3.71927285e+02 -2.27423275e+02 15 -4.49065098e+02 -3.69307065e+02 2.36087916e+01 | -4.49065098e+02 -3.69307065e+02 2.36087916e+01 16 -6.42615775e+03 -1.13821502e+03 -9.95836211e+02 | -6.42615775e+03 -1.13821502e+03 -9.95836211e+02 17 6.29788970e+03 1.46973528e+03 -3.25417275e+02 | 6.29788970e+03 1.46973528e+03 -3.25417275e+02 18 -1.43947867e+03 -2.11389416e+03 -2.24805593e+03 | -1.43947867e+03 -2.11389416e+03 -2.24805593e+03 19 1.41039235e+03 2.14757222e+03 2.22339311e+03 | 1.41039235e+03 2.14757222e+03 2.22339311e+03 20 1.52754383e+02 -2.48093118e+02 1.24172952e+03 | 1.52754383e+02 -2.48093118e+02 1.24172952e+03 21 -2.91064486e+03 -2.51501187e+03 3.27091592e+03 | -2.91064486e+03 -2.51501187e+03 3.27091592e+03 22 -2.82367613e+01 -3.77741001e+01 -8.77381932e+00 | -2.82367613e+01 -3.77741001e+01 -8.77381932e+00 23 3.07043161e+01 3.50152988e+01 8.98120010e+00 | 3.07043161e+01 3.50152988e+01 8.98120010e+00 24 4.38134866e+01 -3.81089312e+00 -8.29352320e+01 | 4.38134866e+01 -3.81089312e+00 -8.29352320e+01 25 3.34372833e+03 -3.98852381e+03 -4.76799215e+03 | 3.34372833e+03 -3.98852381e+03 -4.76799215e+03 26 1.48752151e+01 1.96655575e+01 -2.27379235e+01 | 1.48752151e+01 1.96655575e+01 -2.27379235e+01 27 2.62394143e+00 1.27438830e+00 1.85314370e+00 | 2.62394143e+00 1.27438830e+00 1.85314370e+00 28 2.48086940e+02 -2.61043381e+02 -1.75492053e+03 | 2.48086940e+02 -2.61043381e+02 -1.75492053e+03 29 2.76096491e+02 9.32094849e+02 1.37197512e+03 | 2.76096491e+02 9.32094849e+02 1.37197512e+03 30 -8.41813296e+02 6.76669497e+03 1.26345185e+03 | -8.41813296e+02 6.76669497e+03 1.26345185e+03 31 -7.59117386e+01 1.36660028e+02 -8.25312785e+01 | -7.59117386e+01 1.36660028e+02 -8.25312785e+01 32 6.05685151e-01 6.89818725e-01 -6.32344551e-01 | 6.05685151e-01 6.89818725e-01 -6.32344551e-01 33 -4.58806549e+02 9.60282421e+02 -8.81758007e+02 | -4.58806549e+02 9.60282421e+02 -8.81758007e+02 34 8.03647229e+00 8.66456520e+01 -8.00127346e+01 | 8.03647229e+00 8.66456520e+01 -8.00127346e+01 35 -4.16150475e+04 -5.80022549e+03 -2.70882494e+04 | -4.16150475e+04 -5.80022549e+03 -2.70882494e+04 36 4.17557986e+02 -1.11264466e+03 8.25676359e+02 | 4.17557986e+02 -1.11264466e+03 8.25676359e+02 37 3.99354637e+01 5.54657087e+01 1.34653161e+02 | 3.99354637e+01 5.54657087e+01 1.34653161e+02 38 -4.48808786e+02 -2.36717561e+02 -2.25460187e+02 | -4.48808786e+02 -2.36717561e+02 -2.25460187e+02 39 4.28312307e+02 2.25982756e+02 2.49564241e+02 | 4.28312307e+02 2.25982756e+02 2.49564241e+02 40 2.11950333e+05 -1.46874002e+05 2.04275524e+05 | 2.11950333e+05 -1.46874002e+05 2.04275524e+05 41 4.71887680e+01 4.39365051e+01 1.82625924e+02 | 4.71887680e+01 4.39365051e+01 1.82625924e+02 42 -9.76132068e+01 1.88444922e+01 6.81487060e+01 | -9.76132068e+01 1.88444922e+01 6.81487060e+01 43 -9.97949045e+00 -3.17675702e+02 3.24426381e+02 | -9.97949045e+00 -3.17675702e+02 3.24426381e+02 44 -1.81586039e+02 -1.82761737e+02 -1.70376121e+02 | -1.81586039e+02 -1.82761737e+02 -1.70376121e+02 45 1.80404826e+02 1.84066333e+02 1.69027975e+02 | 1.80404826e+02 1.84066333e+02 1.69027975e+02 46 5.60116795e+04 -9.58654584e+03 1.83730889e+04 | 5.60116795e+04 -9.58654584e+03 1.83730889e+04 47 1.62716406e+01 -4.81008616e+00 4.31818636e+01 | 1.62716406e+01 -4.81008616e+00 4.31818636e+01 48 -9.04372022e+05 -4.73199213e+05 -6.68590375e+05 | -9.04372022e+05 -4.73199213e+05 -6.68590375e+05 49 9.04374706e+05 4.73190381e+05 6.68585352e+05 | 9.04374706e+05 4.73190381e+05 6.68585352e+05 50 -5.35838892e+01 -6.56594836e+01 -4.39886802e+01 | -5.35838892e+01 -6.56594836e+01 -4.39886802e+01 51 -6.91781771e+02 1.35748223e+03 -8.94294415e+02 | -6.91781771e+02 1.35748223e+03 -8.94294415e+02 52 -1.43928854e+04 1.53961214e+04 8.65418205e+03 | -1.43928854e+04 1.53961214e+04 8.65418205e+03 53 -3.92856949e-01 -6.78491693e+00 6.32391421e+00 | -3.92856949e-01 -6.78491693e+00 6.32391421e+00 54 -1.30142618e+02 -8.41322709e+01 -1.89393234e+02 | -1.30142618e+02 -8.41322709e+01 -1.89393234e+02 55 1.30021494e+02 9.26861022e+01 1.95069403e+02 | 1.30021494e+02 9.26861022e+01 1.95069403e+02 56 2.43492666e+02 -4.07465476e+02 1.66555444e+02 | 2.43492666e+02 -4.07465476e+02 1.66555444e+02 57 -5.91840347e+02 5.62467979e+02 -1.37502885e+03 | -5.91840347e+02 5.62467979e+02 -1.37502885e+03 58 2.13563045e+02 -6.61718662e+01 1.77713908e+02 | 2.13563045e+02 -6.61718662e+01 1.77713908e+02 59 2.10489236e+01 2.92855975e+01 3.01499594e+01 | 2.10489236e+01 2.92855975e+01 3.01499594e+01 60 -1.93053148e+03 -1.79445551e+03 -5.58387249e+02 | -1.93053148e+03 -1.79445551e+03 -5.58387249e+02 61 2.49164731e+03 1.28446499e+03 1.97604628e+03 | 2.49164731e+03 1.28446499e+03 1.97604628e+03 62 7.42766082e+02 -1.28629078e+03 9.33052734e+02 | 7.42766082e+02 -1.28629078e+03 9.33052734e+02 63 2.44015591e+00 -2.74485029e-02 1.17547896e+00 | 2.44015591e+00 -2.74485029e-02 1.17547896e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 39, 29, 62, 55, 7, 60, 5, 20, 34, 47, 14, 31, 27, 11, 44, 43, 59, 42, 52, 8, 48, 33, 25, 41, 23, 61, 13, 58, 2, 54, 12, 46, 22, 9, 40, 45, 51, 57, 1, 35, 24, 18, 16, 15, 36, 32, 10, 21, 56, 53, 37, 19, 50, 30, 4, 49, 38, 28, 17, 6, 26, 3, 0] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 3573589.56677 V(r_1,...,r_N) = 3573589.56677 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.52547960e+04 -1.11022114e+04 -2.46068437e+04 | -1.52547960e+04 -1.11022114e+04 -2.46068437e+04 1 1.50005691e+04 1.20038264e+04 2.35960971e+04 | 1.50005691e+04 1.20038264e+04 2.35960971e+04 2 -3.47692428e+02 -7.66390911e+02 -1.08253885e+03 | -3.47692428e+02 -7.66390911e+02 -1.08253885e+03 3 3.57167073e+04 -3.08419016e+04 -1.54285972e+04 | 3.57167073e+04 -3.08419016e+04 -1.54285972e+04 4 2.63483148e+02 -8.98134299e+02 1.02847109e+03 | 2.63483148e+02 -8.98134299e+02 1.02847109e+03 5 -4.40396906e+02 -9.78892639e+02 4.19898822e+02 | -4.40396906e+02 -9.78892639e+02 4.19898822e+02 6 -2.46161406e+03 -3.34050076e+03 -2.53864112e+03 | -2.46161406e+03 -3.34050076e+03 -2.53864112e+03 7 1.34915536e+07 -1.00531004e+07 -8.28181845e+06 | 1.34915536e+07 -1.00531004e+07 -8.28181845e+06 8 -1.46720358e+02 -9.64910804e+01 -5.79112187e+01 | -1.46720358e+02 -9.64910804e+01 -5.79112187e+01 9 -8.33435257e+03 2.08266075e+03 -4.12002731e+03 | -8.33435257e+03 2.08266075e+03 -4.12002731e+03 10 -6.75738364e+06 -4.52845678e+06 -2.11928197e+06 | -6.75738364e+06 -4.52845678e+06 -2.11928197e+06 11 6.75883090e+06 4.53051628e+06 2.11846474e+06 | 6.75883090e+06 4.53051628e+06 2.11846474e+06 12 1.41927431e+03 -8.40651680e+03 -5.06917021e+03 | 1.41927431e+03 -8.40651680e+03 -5.06917021e+03 13 6.70979728e+03 3.66718539e+03 7.67011062e+03 | 6.70979728e+03 3.66718539e+03 7.67011062e+03 14 2.06970589e+03 -1.46674952e+03 5.00752407e+02 | 2.06970589e+03 -1.46674952e+03 5.00752407e+02 15 -3.02561319e+05 -8.71568035e+05 -4.13220204e+04 | -3.02561319e+05 -8.71568035e+05 -4.13220204e+04 16 -1.24520677e+03 -1.49198270e+03 -7.85784349e+02 | -1.24520677e+03 -1.49198270e+03 -7.85784349e+02 17 -7.07381953e+03 -3.53842109e+04 2.70644383e+04 | -7.07381953e+03 -3.53842109e+04 2.70644383e+04 18 3.09172985e+03 4.87674439e+04 -3.87886375e+04 | 3.09172985e+03 4.87674439e+04 -3.87886375e+04 19 -1.46555372e+03 6.01439596e+03 -9.23444229e+03 | -1.46555372e+03 6.01439596e+03 -9.23444229e+03 20 -3.29388690e+04 2.24259164e+04 2.78266662e+04 | -3.29388690e+04 2.24259164e+04 2.78266662e+04 21 -4.79386162e+04 4.36852020e+05 -9.55446466e+04 | -4.79386162e+04 4.36852020e+05 -9.55446466e+04 22 -1.24421315e+03 -5.24792304e+02 -1.36522778e+03 | -1.24421315e+03 -5.24792304e+02 -1.36522778e+03 23 -6.30540453e+06 4.44848654e+06 -1.46855657e+06 | -6.30540453e+06 4.44848654e+06 -1.46855657e+06 24 -3.33731711e+04 -1.76280407e+04 -5.51208239e+03 | -3.33731711e+04 -1.76280407e+04 -5.51208239e+03 25 1.85577313e+04 -2.34289035e+04 3.22374573e+04 | 1.85577313e+04 -2.34289035e+04 3.22374573e+04 26 1.49617262e+04 4.11797178e+04 -2.68349529e+04 | 1.49617262e+04 4.11797178e+04 -2.68349529e+04 27 2.14526345e+01 1.88523351e+01 3.32966398e+01 | 2.14526345e+01 1.88523351e+01 3.32966398e+01 28 3.01604640e+05 8.69242593e+05 3.94330486e+04 | 3.01604640e+05 8.69242593e+05 3.94330486e+04 29 3.84438172e+04 -7.91983787e+04 -2.21106412e+04 | 3.84438172e+04 -7.91983787e+04 -2.21106412e+04 30 2.30037689e+03 1.25648881e+03 2.30322192e+03 | 2.30037689e+03 1.25648881e+03 2.30322192e+03 31 -2.22083267e+04 3.43430979e+04 -3.66288222e+04 | -2.22083267e+04 3.43430979e+04 -3.66288222e+04 32 -3.24878926e+05 -1.96704448e+05 -9.22876927e+05 | -3.24878926e+05 -1.96704448e+05 -9.22876927e+05 33 3.25002337e+05 1.96065449e+05 9.22425298e+05 | 3.25002337e+05 1.96065449e+05 9.22425298e+05 34 1.81711341e+02 -4.51421977e+03 -1.11993411e+03 | 1.81711341e+02 -4.51421977e+03 -1.11993411e+03 35 -1.25384376e+04 -1.10806974e+04 2.57477676e+04 | -1.25384376e+04 -1.10806974e+04 2.57477676e+04 36 -3.42323465e+02 -1.22297672e+03 -5.47023152e+02 | -3.42323465e+02 -1.22297672e+03 -5.47023152e+02 37 3.13872978e+02 1.16497118e+03 6.26031083e+02 | 3.13872978e+02 1.16497118e+03 6.26031083e+02 38 -9.87125509e+03 -4.99769468e+03 -4.51498829e+03 | -9.87125509e+03 -4.99769468e+03 -4.51498829e+03 39 8.98574778e+03 4.25561621e+03 5.91649079e+03 | 8.98574778e+03 4.25561621e+03 5.91649079e+03 40 -7.68551484e+03 -5.69462596e+03 4.55941222e+02 | -7.68551484e+03 -5.69462596e+03 4.55941222e+02 41 -2.80753779e+04 -7.64301150e+03 4.50477759e+03 | -2.80753779e+04 -7.64301150e+03 4.50477759e+03 42 3.54204839e+04 1.29453684e+04 -2.99410073e+03 | 3.54204839e+04 1.29453684e+04 -2.99410073e+03 43 1.69028330e+05 -2.24367210e+05 -1.24078542e+05 | 1.69028330e+05 -2.24367210e+05 -1.24078542e+05 44 -4.90259055e+04 -4.20170526e+04 -4.96594415e+04 | -4.90259055e+04 -4.20170526e+04 -4.96594415e+04 45 4.90131535e+04 4.20323787e+04 4.96425029e+04 | 4.90131535e+04 4.20323787e+04 4.96425029e+04 46 -1.77367802e+02 3.97520006e+02 3.79955126e+02 | -1.77367802e+02 3.97520006e+02 3.79955126e+02 47 -1.85298474e+02 -7.50796127e+01 3.07861260e+02 | -1.85298474e+02 -7.50796127e+01 3.07861260e+02 48 -1.34924216e+07 1.00570362e+07 8.28021184e+06 | -1.34924216e+07 1.00570362e+07 8.28021184e+06 49 -1.05861814e+03 2.28382978e+03 1.73981248e+03 | -1.05861814e+03 2.28382978e+03 1.73981248e+03 50 6.30638225e+06 -4.44807029e+06 1.46967875e+06 | 6.30638225e+06 -4.44807029e+06 1.46967875e+06 51 -4.71267700e+02 6.27535079e+02 -9.06270315e+01 | -4.71267700e+02 6.27535079e+02 -9.06270315e+01 52 1.87904504e+03 -8.24496381e+02 -1.82387804e+03 | 1.87904504e+03 -8.24496381e+02 -1.82387804e+03 53 7.18032747e+02 1.80994431e+03 2.51759764e+03 | 7.18032747e+02 1.80994431e+03 2.51759764e+03 54 -4.44713134e+02 -2.62394929e+02 -3.72130919e+02 | -4.44713134e+02 -2.62394929e+02 -3.72130919e+02 55 4.32823813e+02 3.51247313e+02 4.13430521e+02 | 4.32823813e+02 3.51247313e+02 4.13430521e+02 56 6.18615231e+04 -4.31238246e+05 7.82504239e+04 | 6.18615231e+04 -4.31238246e+05 7.82504239e+04 57 5.80781335e+03 -7.87406397e+03 -1.48562927e+04 | 5.80781335e+03 -7.87406397e+03 -1.48562927e+04 58 -1.21051307e+04 4.85390630e+04 5.86898207e+04 | -1.21051307e+04 4.85390630e+04 5.86898207e+04 59 1.81117555e+02 2.34315629e+02 4.15752838e+02 | 1.81117555e+02 2.34315629e+02 4.15752838e+02 60 -1.69278105e+05 2.24230020e+05 1.23185465e+05 | -1.69278105e+05 2.24230020e+05 1.23185465e+05 61 4.58730949e+02 3.38545609e+02 7.05308633e+02 | 4.58730949e+02 3.38545609e+02 7.05308633e+02 62 -9.58823303e+03 1.57273215e+03 1.41367711e+04 | -9.58823303e+03 1.57273215e+03 1.41367711e+04 63 1.75836762e+03 4.52401413e+03 3.09207152e+03 | 1.75836762e+03 4.52401413e+03 3.09207152e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mt (Configuration in file "config-Mt.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [15, 37, 5, 57, 40, 2, 44, 23, 43, 25, 39, 56, 16, 42, 47, 0, 12, 31, 19, 18, 34, 62, 58, 7, 50, 9, 28, 52, 26, 59, 46, 17, 54, 38, 20, 53, 60, 1, 33, 10, 4, 55, 13, 8, 6, 48, 30, 14, 45, 61, 24, 63, 27, 35, 32, 41, 11, 3, 22, 29, 36, 49, 21, 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)) = 40209.2736806 V(r_1,...,r_N) = 40209.2736806 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.16182494e+01 -7.00510473e+01 -2.09594000e+02 | -3.16182494e+01 -7.00510473e+01 -2.09594000e+02 1 4.43732738e+03 -7.43319210e+03 -2.83727463e+03 | 4.43732738e+03 -7.43319210e+03 -2.83727463e+03 2 -2.71900155e+00 -5.98760518e+00 7.58709337e+00 | -2.71900155e+00 -5.98760518e+00 7.58709337e+00 3 6.06253300e+03 -6.66304165e+03 -5.37778220e+03 | 6.06253300e+03 -6.66304165e+03 -5.37778220e+03 4 -2.45877286e+02 -8.26778616e+01 -4.29939911e+02 | -2.45877286e+02 -8.26778616e+01 -4.29939911e+02 5 1.07138355e+02 6.13505878e+01 4.97337934e+02 | 1.07138355e+02 6.13505878e+01 4.97337934e+02 6 -4.74467650e+03 7.20251341e+03 2.57102225e+03 | -4.74467650e+03 7.20251341e+03 2.57102225e+03 7 -5.86400259e+02 8.03367617e+02 -6.29690488e+02 | -5.86400259e+02 8.03367617e+02 -6.29690488e+02 8 1.48431169e+02 3.15479150e+01 -1.23917657e+02 | 1.48431169e+02 3.15479150e+01 -1.23917657e+02 9 9.09022840e+02 -2.05179515e+03 -1.35287027e+03 | 9.09022840e+02 -2.05179515e+03 -1.35287027e+03 10 -3.45958438e+00 4.04988065e+00 4.88736209e+00 | -3.45958438e+00 4.04988065e+00 4.88736209e+00 11 5.25403623e+02 -5.95917467e+02 -3.34926702e+02 | 5.25403623e+02 -5.95917467e+02 -3.34926702e+02 12 6.72164226e+01 -1.19458282e+02 2.87826591e+01 | 6.72164226e+01 -1.19458282e+02 2.87826591e+01 13 3.89609422e+04 -1.58112524e+04 -1.92920840e+04 | 3.89609422e+04 -1.58112524e+04 -1.92920840e+04 14 -2.71807688e+04 -2.33730237e+04 -9.27485740e+03 | -2.71807688e+04 -2.33730237e+04 -9.27485740e+03 15 2.61008202e+04 2.56802778e+04 1.04403560e+04 | 2.61008202e+04 2.56802778e+04 1.04403560e+04 16 -4.40780183e+02 -2.14434620e+02 -1.99442387e+02 | -4.40780183e+02 -2.14434620e+02 -1.99442387e+02 17 -2.38555658e+01 4.71600080e+02 -7.38645370e+01 | -2.38555658e+01 4.71600080e+02 -7.38645370e+01 18 -3.34316728e+00 -1.30231618e+01 -2.31508959e+00 | -3.34316728e+00 -1.30231618e+01 -2.31508959e+00 19 -1.29347719e+04 1.03657882e+04 -8.80786853e+02 | -1.29347719e+04 1.03657882e+04 -8.80786853e+02 20 -5.59383218e+03 6.40609975e+03 5.66808997e+03 | -5.59383218e+03 6.40609975e+03 5.66808997e+03 21 9.66967304e+01 -2.56812975e+02 -4.01682309e+02 | 9.66967304e+01 -2.56812975e+02 -4.01682309e+02 22 -3.82298109e+00 -1.72309220e+01 -8.62071949e-01 | -3.82298109e+00 -1.72309220e+01 -8.62071949e-01 23 8.95180322e+00 1.18606882e+01 -1.40275338e+00 | 8.95180322e+00 1.18606882e+01 -1.40275338e+00 24 -5.95385521e+03 -1.68764374e+04 -7.55590365e+03 | -5.95385521e+03 -1.68764374e+04 -7.55590365e+03 25 6.20047354e+03 1.59699935e+04 6.86698996e+03 | 6.20047354e+03 1.59699935e+04 6.86698996e+03 26 3.97796767e+01 -2.33213997e+01 -7.87355448e+01 | 3.97796767e+01 -2.33213997e+01 -7.87355448e+01 27 4.63706044e+01 6.62363752e+01 6.17566601e+01 | 4.63706044e+01 6.62363752e+01 6.17566601e+01 28 -5.05140068e+02 6.14073651e+02 3.51305165e+02 | -5.05140068e+02 6.14073651e+02 3.51305165e+02 29 1.69908814e+04 -6.55436477e+03 -8.44421581e+03 | 1.69908814e+04 -6.55436477e+03 -8.44421581e+03 30 1.25936245e+04 -9.48088944e+03 1.57451648e+03 | 1.25936245e+04 -9.48088944e+03 1.57451648e+03 31 -7.24276883e+02 8.17430243e+02 -9.01937419e+02 | -7.24276883e+02 8.17430243e+02 -9.01937419e+02 32 -3.05200586e+03 -6.52232923e+02 -2.13428880e+03 | -3.05200586e+03 -6.52232923e+02 -2.13428880e+03 33 1.97320086e+03 1.01343328e+03 1.59595694e+03 | 1.97320086e+03 1.01343328e+03 1.59595694e+03 34 8.86241651e+02 -4.74519857e+02 1.10994940e+03 | 8.86241651e+02 -4.74519857e+02 1.10994940e+03 35 -1.38125447e+01 -1.17416746e+01 -1.11575719e+02 | -1.38125447e+01 -1.17416746e+01 -1.11575719e+02 36 -9.24763365e+03 -2.91354521e+04 -2.75474803e+04 | -9.24763365e+03 -2.91354521e+04 -2.75474803e+04 37 1.03388183e+04 2.87969804e+04 2.80746883e+04 | 1.03388183e+04 2.87969804e+04 2.80746883e+04 38 -2.60179455e+02 -1.55414817e+02 -1.68883495e+02 | -2.60179455e+02 -1.55414817e+02 -1.68883495e+02 39 2.18538278e+02 7.69964097e+01 1.92099175e+02 | 2.18538278e+02 7.69964097e+01 1.92099175e+02 40 8.52168732e+00 -2.04093937e+01 3.34490005e+01 | 8.52168732e+00 -2.04093937e+01 3.34490005e+01 41 -9.67660562e+03 1.04084348e+04 -1.30951532e+04 | -9.67660562e+03 1.04084348e+04 -1.30951532e+04 42 -3.88835501e+04 1.56478709e+04 1.94949751e+04 | -3.88835501e+04 1.56478709e+04 1.94949751e+04 43 1.94656161e+02 -2.07991893e+02 -1.92931152e+02 | 1.94656161e+02 -2.07991893e+02 -1.92931152e+02 44 9.70970146e+03 -1.04428751e+04 1.30909843e+04 | 9.70970146e+03 -1.04428751e+04 1.30909843e+04 45 8.90116202e+00 1.33381987e+01 4.98626583e+00 | 8.90116202e+00 1.33381987e+01 4.98626583e+00 46 -2.18396458e+02 -2.50603399e+02 -2.13309139e+02 | -2.18396458e+02 -2.50603399e+02 -2.13309139e+02 47 -1.21287976e+03 -2.13981510e+03 2.54119577e+03 | -1.21287976e+03 -2.13981510e+03 2.54119577e+03 48 -4.31490499e+02 -2.46353968e+02 -3.39342369e+02 | -4.31490499e+02 -2.46353968e+02 -3.39342369e+02 49 3.32883196e+02 2.84764842e+02 2.06231658e+02 | 3.32883196e+02 2.84764842e+02 2.06231658e+02 50 -1.19418160e+03 -1.76501445e+02 -1.90264451e+03 | -1.19418160e+03 -1.76501445e+02 -1.90264451e+03 51 -3.37868434e+04 3.65390663e+04 -1.26282929e+04 | -3.37868434e+04 3.65390663e+04 -1.26282929e+04 52 -7.50128172e+02 -3.10072278e+02 -8.05709147e+02 | -7.50128172e+02 -3.10072278e+02 -8.05709147e+02 53 8.54944248e+02 4.15289580e+02 9.59688965e+02 | 8.54944248e+02 4.15289580e+02 9.59688965e+02 54 -5.39640755e+01 -2.82197670e+01 -1.47037922e+01 | -5.39640755e+01 -2.82197670e+01 -1.47037922e+01 55 5.90084258e+01 2.22770539e+01 1.06953158e+01 | 5.90084258e+01 2.22770539e+01 1.06953158e+01 56 -3.41594430e+04 -2.17036329e+04 -2.73747857e+04 | -3.41594430e+04 -2.17036329e+04 -2.73747857e+04 57 3.36306641e+04 2.12388191e+04 2.73178148e+04 | 3.36306641e+04 2.12388191e+04 2.73178148e+04 58 -1.59525901e+04 6.39568003e+03 8.98753912e+03 | -1.59525901e+04 6.39568003e+03 8.98753912e+03 59 6.61812634e+00 9.80361438e+00 7.47958708e+00 | 6.61812634e+00 9.80361438e+00 7.47958708e+00 60 1.43458656e+03 2.34780573e+03 -1.69506019e+03 | 1.43458656e+03 2.34780573e+03 -1.69506019e+03 61 2.17496136e+01 2.56794447e+01 8.12088687e+00 | 2.17496136e+01 2.56794447e+01 8.12088687e+00 62 3.48911633e+04 -3.61454858e+04 1.49225538e+04 | 3.48911633e+04 -3.61454858e+04 1.49225538e+04 63 7.09164249e+00 1.80482910e+00 -2.79383925e+00 | 7.09164249e+00 1.80482910e+00 -2.79383925e+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 = [30, 27, 32, 42, 57, 33, 47, 36, 16, 11, 63, 9, 35, 20, 21, 44, 8, 29, 39, 24, 13, 14, 55, 49, 19, 34, 37, 1, 53, 17, 0, 41, 2, 5, 25, 12, 7, 26, 54, 18, 58, 31, 3, 59, 15, 60, 61, 6, 56, 23, 51, 50, 62, 28, 38, 22, 48, 4, 40, 43, 45, 46, 52, 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)) = 1159.5758088 V(r_1,...,r_N) = 1159.5758088 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.34125213e-01 8.72914783e-01 1.20448509e+00 | 6.34125213e-01 8.72914783e-01 1.20448509e+00 1 -5.26046754e+00 5.89966642e+00 5.16802106e+00 | -5.26046754e+00 5.89966642e+00 5.16802106e+00 2 1.24043065e+00 1.91535845e+00 2.22151814e+00 | 1.24043065e+00 1.91535845e+00 2.22151814e+00 3 -5.31914470e-01 -9.32050146e-01 1.05440520e+00 | -5.31914470e-01 -9.32050146e-01 1.05440520e+00 4 1.52401758e+00 1.93960902e+00 2.44961471e+00 | 1.52401758e+00 1.93960902e+00 2.44961471e+00 5 2.20733052e+03 -1.19768756e+03 -7.27309798e+02 | 2.20733052e+03 -1.19768756e+03 -7.27309798e+02 6 6.27836886e+00 -6.14618771e+00 -5.12943852e+00 | 6.27836886e+00 -6.14618771e+00 -5.12943852e+00 7 -2.18292895e+00 6.28505607e+00 -8.46069706e+00 | -2.18292895e+00 6.28505607e+00 -8.46069706e+00 8 -5.26242107e-02 5.93815251e-01 3.49000725e-01 | -5.26242107e-02 5.93815251e-01 3.49000725e-01 9 -5.51785927e+00 1.68103092e+01 7.01596938e+00 | -5.51785927e+00 1.68103092e+01 7.01596938e+00 10 -4.83081171e+00 -6.58595396e+00 9.93237611e+00 | -4.83081171e+00 -6.58595396e+00 9.93237611e+00 11 -4.42097923e+00 -9.49147166e-03 2.14734295e+00 | -4.42097923e+00 -9.49147166e-03 2.14734295e+00 12 -3.06697086e+02 -2.27688702e+02 -2.34982398e+02 | -3.06697086e+02 -2.27688702e+02 -2.34982398e+02 13 3.04542362e+02 2.31356807e+02 2.34846094e+02 | 3.04542362e+02 2.31356807e+02 2.34846094e+02 14 9.90868321e+00 -3.25747642e+00 -1.28150850e+01 | 9.90868321e+00 -3.25747642e+00 -1.28150850e+01 15 -9.86613027e+03 1.07192345e+04 -7.51565928e+03 | -9.86613027e+03 1.07192345e+04 -7.51565928e+03 16 7.01635730e-01 7.27716063e-01 7.90136092e-01 | 7.01635730e-01 7.27716063e-01 7.90136092e-01 17 1.52272383e+00 4.93362219e+00 -8.67946654e+00 | 1.52272383e+00 4.93362219e+00 -8.67946654e+00 18 -7.95578973e+00 -2.26722394e+00 1.56832145e+01 | -7.95578973e+00 -2.26722394e+00 1.56832145e+01 19 3.48948283e+00 -3.43781217e+00 2.69744080e+00 | 3.48948283e+00 -3.43781217e+00 2.69744080e+00 20 -3.15397274e+00 -1.67687854e+00 6.22171454e+00 | -3.15397274e+00 -1.67687854e+00 6.22171454e+00 21 -1.30131067e+00 -1.41463908e+00 1.24796221e-02 | -1.30131067e+00 -1.41463908e+00 1.24796221e-02 22 8.06581344e+00 -4.52250486e+00 -4.71460814e+00 | 8.06581344e+00 -4.52250486e+00 -4.71460814e+00 23 7.30279439e-01 -2.73028602e+00 1.28369550e-01 | 7.30279439e-01 -2.73028602e+00 1.28369550e-01 24 1.90794591e+00 -3.31159186e+00 2.36073953e+00 | 1.90794591e+00 -3.31159186e+00 2.36073953e+00 25 2.87799892e+00 7.91141755e+00 -1.10132144e+01 | 2.87799892e+00 7.91141755e+00 -1.10132144e+01 26 -5.69455593e+00 -1.66567286e+00 1.64637509e+01 | -5.69455593e+00 -1.66567286e+00 1.64637509e+01 27 -3.44991873e+00 -5.26050436e+00 -1.82153867e+00 | -3.44991873e+00 -5.26050436e+00 -1.82153867e+00 28 1.20501480e+00 -1.42159618e+01 1.28117424e+01 | 1.20501480e+00 -1.42159618e+01 1.28117424e+01 29 -1.08835455e+01 5.19970155e+00 7.43803347e+00 | -1.08835455e+01 5.19970155e+00 7.43803347e+00 30 5.23338905e+00 4.01069943e+00 3.90102105e+00 | 5.23338905e+00 4.01069943e+00 3.90102105e+00 31 -2.86252862e+00 -6.89711000e+00 -6.54217602e+00 | -2.86252862e+00 -6.89711000e+00 -6.54217602e+00 32 1.26066031e+01 7.78599556e+00 1.02331447e+01 | 1.26066031e+01 7.78599556e+00 1.02331447e+01 33 -5.17244934e+00 -7.89788747e+00 -6.46313067e+00 | -5.17244934e+00 -7.89788747e+00 -6.46313067e+00 34 -2.20699945e+03 1.19105535e+03 7.28428848e+02 | -2.20699945e+03 1.19105535e+03 7.28428848e+02 35 4.79972291e+00 3.71289641e+00 2.57552710e+00 | 4.79972291e+00 3.71289641e+00 2.57552710e+00 36 -3.27391128e+00 4.16413352e+00 -3.55328534e+00 | -3.27391128e+00 4.16413352e+00 -3.55328534e+00 37 -1.10166768e+00 -3.88947028e-01 -3.24632645e+00 | -1.10166768e+00 -3.88947028e-01 -3.24632645e+00 38 3.17864548e+00 2.12893213e+00 1.07085776e+00 | 3.17864548e+00 2.12893213e+00 1.07085776e+00 39 5.35047668e+00 4.51213553e+00 -1.04955794e+01 | 5.35047668e+00 4.51213553e+00 -1.04955794e+01 40 -3.91542891e+00 6.40664636e+00 -1.89076569e+00 | -3.91542891e+00 6.40664636e+00 -1.89076569e+00 41 4.29097545e+00 -1.17740293e+00 1.34033529e+01 | 4.29097545e+00 -1.17740293e+00 1.34033529e+01 42 9.87182329e+03 -1.07010760e+04 7.50387776e+03 | 9.87182329e+03 -1.07010760e+04 7.50387776e+03 43 -9.76088942e+00 -4.95232939e+00 -5.97005660e+00 | -9.76088942e+00 -4.95232939e+00 -5.97005660e+00 44 -3.39227137e-01 1.05780980e+01 -1.00118636e+01 | -3.39227137e-01 1.05780980e+01 -1.00118636e+01 45 -8.24529531e+00 -4.45828022e+00 -3.63842080e+00 | -8.24529531e+00 -4.45828022e+00 -3.63842080e+00 46 2.01038090e+00 7.97190161e-01 1.90245942e-01 | 2.01038090e+00 7.97190161e-01 1.90245942e-01 47 5.15589161e-01 -1.30361943e+00 -4.02107033e+00 | 5.15589161e-01 -1.30361943e+00 -4.02107033e+00 48 1.01743568e+01 -2.58230260e+00 3.38399498e-01 | 1.01743568e+01 -2.58230260e+00 3.38399498e-01 49 -6.60849727e+00 4.00536343e+00 9.12020208e+00 | -6.60849727e+00 4.00536343e+00 9.12020208e+00 50 7.89300498e-01 -1.30647001e+00 -6.05574590e-01 | 7.89300498e-01 -1.30647001e+00 -6.05574590e-01 51 5.04096796e+00 -6.78197837e+00 3.27789307e+00 | 5.04096796e+00 -6.78197837e+00 3.27789307e+00 52 -3.10825362e+00 2.60077768e+00 7.67616433e+00 | -3.10825362e+00 2.60077768e+00 7.67616433e+00 53 -3.46172114e+00 -8.26882671e+00 -9.83949308e+00 | -3.46172114e+00 -8.26882671e+00 -9.83949308e+00 54 1.92406247e+01 5.37369106e+00 -3.83253037e-01 | 1.92406247e+01 5.37369106e+00 -3.83253037e-01 55 -6.21051965e+00 -1.20676513e+01 -6.94682453e+00 | -6.21051965e+00 -1.20676513e+01 -6.94682453e+00 56 -1.27412221e+01 -9.47942417e+00 -6.52640635e-01 | -1.27412221e+01 -9.47942417e+00 -6.52640635e-01 57 1.11351247e+01 1.18351268e+01 4.56883032e-01 | 1.11351247e+01 1.18351268e+01 4.56883032e-01 58 6.41100854e+00 -7.89490120e+00 -3.33681631e+00 | 6.41100854e+00 -7.89490120e+00 -3.33681631e+00 59 -3.50874549e+00 -4.93563286e+00 -1.54790415e+00 | -3.50874549e+00 -4.93563286e+00 -1.54790415e+00 60 -1.71187294e+00 4.16723842e+00 8.71513980e-01 | -1.71187294e+00 4.16723842e+00 8.71513980e-01 61 -1.18152243e+00 -4.76383265e+00 -1.74175236e+00 | -1.18152243e+00 -4.76383265e+00 -1.74175236e+00 62 -5.53697467e+00 3.91678207e+00 -3.74382366e+00 | -5.53697467e+00 3.91678207e+00 -3.74382366e+00 63 -7.55654626e-01 -1.68839977e+00 -1.20198071e+00 | -7.55654626e-01 -1.68839977e+00 -1.20198071e+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 = [24, 6, 12, 50, 27, 11, 1, 34, 44, 17, 41, 5, 2, 36, 30, 25, 45, 9, 46, 48, 52, 54, 42, 33, 0, 15, 32, 4, 63, 51, 14, 40, 26, 23, 7, 37, 13, 35, 47, 43, 31, 10, 22, 39, 8, 16, 18, 38, 19, 55, 3, 29, 20, 58, 21, 49, 59, 61, 53, 56, 62, 57, 60, 28] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 18613865.9828 V(r_1,...,r_N) = 18613865.9828 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.84630591e+02 -1.40214884e+03 -2.51505806e+03 | -1.84630591e+02 -1.40214884e+03 -2.51505806e+03 1 1.21719244e+05 -1.52840034e+05 -1.35752218e+05 | 1.21719244e+05 -1.52840034e+05 -1.35752218e+05 2 6.28402027e+01 -2.54400983e+01 -3.49157905e+01 | 6.28402027e+01 -2.54400983e+01 -3.49157905e+01 3 -4.54311657e+03 3.82958496e+03 -1.36198697e+03 | -4.54311657e+03 3.82958496e+03 -1.36198697e+03 4 4.55328887e+01 -4.71764110e+01 1.85444774e+01 | 4.55328887e+01 -4.71764110e+01 1.85444774e+01 5 -6.34291061e+02 2.05777409e+03 -1.20015158e+03 | -6.34291061e+02 2.05777409e+03 -1.20015158e+03 6 -1.21636549e+05 1.54256563e+05 1.38186608e+05 | -1.21636549e+05 1.54256563e+05 1.38186608e+05 7 -3.74847506e+05 -7.53745985e+05 9.93331567e+04 | -3.74847506e+05 -7.53745985e+05 9.93331567e+04 8 -8.81094813e+00 -4.23325696e+00 -1.30778105e+01 | -8.81094813e+00 -4.23325696e+00 -1.30778105e+01 9 -1.94940307e+04 2.49994629e+04 -1.74012095e+04 | -1.94940307e+04 2.49994629e+04 -1.74012095e+04 10 -1.23266520e+05 -1.34880196e+05 -7.02123692e+04 | -1.23266520e+05 -1.34880196e+05 -7.02123692e+04 11 1.23336664e+05 1.34898324e+05 7.00271490e+04 | 1.23336664e+05 1.34898324e+05 7.00271490e+04 12 1.84317475e+04 -2.66166379e+04 1.64811039e+04 | 1.84317475e+04 -2.66166379e+04 1.64811039e+04 13 1.17063035e+03 1.45365480e+03 9.40306838e+02 | 1.17063035e+03 1.45365480e+03 9.40306838e+02 14 4.67060931e+03 -3.53749520e+03 9.73993535e+02 | 4.67060931e+03 -3.53749520e+03 9.73993535e+02 15 2.98947818e+02 -4.73853339e+02 -1.07752900e+02 | 2.98947818e+02 -4.73853339e+02 -1.07752900e+02 16 -1.54196764e+02 -2.94913609e+02 -1.94657033e+02 | -1.54196764e+02 -2.94913609e+02 -1.94657033e+02 17 -1.68941440e+01 8.40914087e+01 1.20897244e+02 | -1.68941440e+01 8.40914087e+01 1.20897244e+02 18 -1.52751942e+08 -1.70700732e+08 -1.47675159e+08 | -1.52751942e+08 -1.70700732e+08 -1.47675159e+08 19 1.52752153e+08 1.70700889e+08 1.47675118e+08 | 1.52752153e+08 1.70700889e+08 1.47675118e+08 20 3.73380094e+05 7.53277695e+05 -9.98994766e+04 | 3.73380094e+05 7.53277695e+05 -9.98994766e+04 21 -2.98114495e+03 8.46300225e+02 -2.48222133e+03 | -2.98114495e+03 8.46300225e+02 -2.48222133e+03 22 -2.23797967e+03 -1.18840683e+02 -1.92290423e+03 | -2.23797967e+03 -1.18840683e+02 -1.92290423e+03 23 -9.86920275e+02 5.16040317e+02 3.53228846e+02 | -9.86920275e+02 5.16040317e+02 3.53228846e+02 24 2.49664478e+01 2.80450317e+01 -6.17897124e+01 | 2.49664478e+01 2.80450317e+01 -6.17897124e+01 25 9.84214111e+04 -3.96057935e+04 -8.36495201e+04 | 9.84214111e+04 -3.96057935e+04 -8.36495201e+04 26 -4.86070331e+02 -6.73305772e+02 -9.16674592e+02 | -4.86070331e+02 -6.73305772e+02 -9.16674592e+02 27 6.23453484e+02 7.29157676e+02 6.04868919e+02 | 6.23453484e+02 7.29157676e+02 6.04868919e+02 28 -9.34280422e+03 -6.09904168e+04 -2.34730425e+03 | -9.34280422e+03 -6.09904168e+04 -2.34730425e+03 29 9.49898853e+03 6.09997676e+04 2.49019128e+03 | 9.49898853e+03 6.09997676e+04 2.49019128e+03 30 -1.03169042e+05 1.75832618e+04 7.62931237e+04 | -1.03169042e+05 1.75832618e+04 7.62931237e+04 31 4.52771231e+03 2.20468462e+04 7.58052885e+03 | 4.52771231e+03 2.20468462e+04 7.58052885e+03 32 -4.17685460e+01 -6.05571348e+01 2.65166629e+01 | -4.17685460e+01 -6.05571348e+01 2.65166629e+01 33 -1.92011137e+03 -3.55451174e+03 -1.06036638e+03 | -1.92011137e+03 -3.55451174e+03 -1.06036638e+03 34 2.92600346e+03 3.46976734e+03 -3.46049050e+03 | 2.92600346e+03 3.46976734e+03 -3.46049050e+03 35 -1.19350764e+06 -1.77548671e+05 -2.11225700e+05 | -1.19350764e+06 -1.77548671e+05 -2.11225700e+05 36 1.64295076e+03 -2.34869748e+03 1.32118561e+03 | 1.64295076e+03 -2.34869748e+03 1.32118561e+03 37 -9.14277514e+00 -1.91187503e+02 1.34867191e+02 | -9.14277514e+00 -1.91187503e+02 1.34867191e+02 38 -2.69773956e+03 2.32076414e+03 3.15932556e+03 | -2.69773956e+03 2.32076414e+03 3.15932556e+03 39 9.53831550e+00 5.42168524e+01 1.97959869e+02 | 9.53831550e+00 5.42168524e+01 1.97959869e+02 40 5.51658192e+02 -2.36317110e+03 1.54158732e+03 | 5.51658192e+02 -2.36317110e+03 1.54158732e+03 41 -3.36646437e+03 -3.33528228e+03 6.56647809e+02 | -3.36646437e+03 -3.33528228e+03 6.56647809e+02 42 -5.29080803e+04 -8.99869689e+04 -2.89080044e+04 | -5.29080803e+04 -8.99869689e+04 -2.89080044e+04 43 5.62761348e+04 9.33412162e+04 2.82401125e+04 | 5.62761348e+04 9.33412162e+04 2.82401125e+04 44 -9.02325445e+02 -2.02271908e+03 -1.23237365e+03 | -9.02325445e+02 -2.02271908e+03 -1.23237365e+03 45 9.17319119e+02 2.00082681e+03 1.26450705e+03 | 9.17319119e+02 2.00082681e+03 1.26450705e+03 46 1.19175865e+06 1.74876642e+05 2.03983726e+05 | 1.19175865e+06 1.74876642e+05 2.03983726e+05 47 1.91751682e+03 2.63734207e+03 7.13548078e+03 | 1.91751682e+03 2.63734207e+03 7.13548078e+03 48 -2.11044367e+01 2.98741232e-01 -5.97184554e+00 | -2.11044367e+01 2.98741232e-01 -5.97184554e+00 49 9.48689024e+03 -1.92782898e+03 -3.02202178e+03 | 9.48689024e+03 -1.92782898e+03 -3.02202178e+03 50 1.43734091e+03 -5.33100362e+04 -1.02991313e+05 | 1.43734091e+03 -5.33100362e+04 -1.02991313e+05 51 1.66304691e+03 5.31225411e+04 1.04688990e+05 | 1.66304691e+03 5.31225411e+04 1.04688990e+05 52 2.23713963e+03 -1.85224859e+03 -1.12986819e+02 | 2.23713963e+03 -1.85224859e+03 -1.12986819e+02 53 2.76373409e+01 -8.06444539e+01 6.01043883e+01 | 2.76373409e+01 -8.06444539e+01 6.01043883e+01 54 -1.18343426e+04 4.03878073e+03 3.01035637e+03 | -1.18343426e+04 4.03878073e+03 3.01035637e+03 55 -6.64369768e+01 8.82976261e+01 1.94825708e+01 | -6.64369768e+01 8.82976261e+01 1.94825708e+01 56 3.76938618e+03 -8.24504612e+01 2.91049036e+03 | 3.76938618e+03 -8.24504612e+01 2.91049036e+03 57 1.18948464e+05 -2.27317275e+05 -8.29694559e+04 | 1.18948464e+05 -2.27317275e+05 -8.29694559e+04 58 -3.58664948e+02 -6.20427023e+02 -7.60450641e+02 | -3.58664948e+02 -6.20427023e+02 -7.60450641e+02 59 8.98839321e+02 1.11639315e+03 1.10988147e+02 | 8.98839321e+02 1.11639315e+03 1.10988147e+02 60 1.27918644e+04 -7.16959176e+03 5.41624235e+03 | 1.27918644e+04 -7.16959176e+03 5.41624235e+03 61 7.36491034e+01 3.25970108e+01 4.58839831e+01 | 7.36491034e+01 3.25970108e+01 4.58839831e+01 62 -1.34739096e+05 2.32112236e+05 7.27673140e+04 | -1.34739096e+05 2.32112236e+05 7.27673140e+04 63 2.60483833e+03 2.05300967e+03 5.76704168e+03 | 2.60483833e+03 2.05300967e+03 5.76704168e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nb (Configuration in file "config-Nb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [11, 27, 52, 46, 58, 18, 8, 31, 6, 47, 32, 0, 50, 57, 43, 44, 21, 51, 5, 36, 55, 16, 45, 56, 25, 24, 40, 1, 63, 33, 41, 7, 10, 29, 37, 49, 19, 34, 60, 54, 26, 30, 61, 14, 15, 22, 3, 9, 62, 35, 12, 17, 2, 59, 39, 20, 23, 13, 4, 53, 38, 42, 48, 28] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1465270.62458 V(r_1,...,r_N) = 1465270.62458 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.84698135e+04 -2.71337630e+04 -1.84322266e+04 | -2.84698135e+04 -2.71337630e+04 -1.84322266e+04 1 -2.78657318e+04 -2.34033968e+04 9.12816289e+04 | -2.78657318e+04 -2.34033968e+04 9.12816289e+04 2 5.70023538e+04 5.02370664e+04 -7.40247949e+04 | 5.70023538e+04 5.02370664e+04 -7.40247949e+04 3 1.83082003e+04 -2.34694020e+04 4.42413219e+03 | 1.83082003e+04 -2.34694020e+04 4.42413219e+03 4 -2.67524324e+03 -4.99607514e+03 -5.01005931e+03 | -2.67524324e+03 -4.99607514e+03 -5.01005931e+03 5 -5.32016289e+03 1.13575866e+04 1.54041628e+03 | -5.32016289e+03 1.13575866e+04 1.54041628e+03 6 -1.83523963e+03 -3.00267263e+03 -9.44003408e+02 | -1.83523963e+03 -3.00267263e+03 -9.44003408e+02 7 7.04321433e+05 -1.09031533e+06 -1.59842350e+06 | 7.04321433e+05 -1.09031533e+06 -1.59842350e+06 8 -1.31703767e+03 -2.08503495e+03 -7.43581382e+02 | -1.31703767e+03 -2.08503495e+03 -7.43581382e+02 9 -5.04220459e+03 -1.51656737e+04 6.08005379e+03 | -5.04220459e+03 -1.51656737e+04 6.08005379e+03 10 -3.57030101e+03 5.19387814e+03 -2.40749378e+04 | -3.57030101e+03 5.19387814e+03 -2.40749378e+04 11 1.58734305e+04 9.14610763e+03 1.13204947e+04 | 1.58734305e+04 9.14610763e+03 1.13204947e+04 12 -1.37362237e+02 -4.73756387e+02 -4.41330542e+00 | -1.37362237e+02 -4.73756387e+02 -4.41330542e+00 13 6.15864117e+03 -1.14671822e+04 -7.91773584e+03 | 6.15864117e+03 -1.14671822e+04 -7.91773584e+03 14 -4.98864202e+03 2.94456224e+03 6.51344390e+03 | -4.98864202e+03 2.94456224e+03 6.51344390e+03 15 -3.63689283e+04 -5.47077112e+04 7.56926740e+03 | -3.63689283e+04 -5.47077112e+04 7.56926740e+03 16 -3.39192961e+04 -1.51553987e+05 -1.22308305e+05 | -3.39192961e+04 -1.51553987e+05 -1.22308305e+05 17 4.19075524e+05 -7.34208533e+05 -4.13915463e+05 | 4.19075524e+05 -7.34208533e+05 -4.13915463e+05 18 -1.23151783e+06 -2.34846841e+06 -2.17193483e+06 | -1.23151783e+06 -2.34846841e+06 -2.17193483e+06 19 1.18872993e+06 2.41073100e+06 2.13514097e+06 | 1.18872993e+06 2.41073100e+06 2.13514097e+06 20 -2.14694243e+04 6.88095006e+03 1.69823488e+04 | -2.14694243e+04 6.88095006e+03 1.69823488e+04 21 -1.15207545e+05 -1.23984002e+05 2.66724529e+05 | -1.15207545e+05 -1.23984002e+05 2.66724529e+05 22 -3.94879963e+05 8.93235255e+05 5.30465672e+05 | -3.94879963e+05 8.93235255e+05 5.30465672e+05 23 -6.10709466e+01 4.74368342e+02 6.29786349e+01 | -6.10709466e+01 4.74368342e+02 6.29786349e+01 24 1.16760117e+04 8.20229461e+03 -1.73819695e+04 | 1.16760117e+04 8.20229461e+03 -1.73819695e+04 25 2.62432893e+04 -1.58023828e+04 -8.55520414e+03 | 2.62432893e+04 -1.58023828e+04 -8.55520414e+03 26 -1.11444042e+04 -1.15438064e+04 -1.15863823e+04 | -1.11444042e+04 -1.15438064e+04 -1.15863823e+04 27 1.12955741e+04 1.16243537e+04 1.14331888e+04 | 1.12955741e+04 1.16243537e+04 1.14331888e+04 28 4.02669198e+04 4.65074904e+04 -1.67518780e+04 | 4.02669198e+04 4.65074904e+04 -1.67518780e+04 29 8.90559896e+05 -9.69684494e+04 -4.96311614e+05 | 8.90559896e+05 -9.69684494e+04 -4.96311614e+05 30 1.32340329e+05 7.84016504e+04 -2.22191504e+05 | 1.32340329e+05 7.84016504e+04 -2.22191504e+05 31 1.00408412e+02 6.34219746e+01 7.16733525e+01 | 1.00408412e+02 6.34219746e+01 7.16733525e+01 32 1.09774336e+03 -3.95063294e+04 -4.50135086e+04 | 1.09774336e+03 -3.95063294e+04 -4.50135086e+04 33 4.90394518e+04 -5.07037504e+04 -3.58544330e+04 | 4.90394518e+04 -5.07037504e+04 -3.58544330e+04 34 6.53099088e+03 6.56429695e+03 -5.35073770e+03 | 6.53099088e+03 6.56429695e+03 -5.35073770e+03 35 6.68562935e+04 -4.55260767e+04 -1.50672685e+05 | 6.68562935e+04 -4.55260767e+04 -1.50672685e+05 36 -4.12651018e+03 -3.15898938e+03 -1.20160263e+03 | -4.12651018e+03 -3.15898938e+03 -1.20160263e+03 37 3.83325681e+03 2.60282340e+03 1.71100479e+03 | 3.83325681e+03 2.60282340e+03 1.71100479e+03 38 -5.94217465e+04 8.04901920e+04 8.51280466e+04 | -5.94217465e+04 8.04901920e+04 8.51280466e+04 39 -3.00192097e+02 2.35333092e+01 2.34171184e+02 | -3.00192097e+02 2.35333092e+01 2.34171184e+02 40 6.91245438e+03 -6.76700138e+03 4.27572552e+03 | 6.91245438e+03 -6.76700138e+03 4.27572552e+03 41 4.08901261e+02 -1.43255447e+03 -9.82539564e+02 | 4.08901261e+02 -1.43255447e+03 -9.82539564e+02 42 -4.81115378e+05 -2.59498680e+05 -3.42149326e+05 | -4.81115378e+05 -2.59498680e+05 -3.42149326e+05 43 4.75539525e+05 2.71047478e+05 3.50526552e+05 | 4.75539525e+05 2.71047478e+05 3.50526552e+05 44 -1.90565151e+03 -4.34827031e+03 -3.84473093e+03 | -1.90565151e+03 -4.34827031e+03 -3.84473093e+03 45 2.04703002e+03 4.28347968e+03 3.88111781e+03 | 2.04703002e+03 4.28347968e+03 3.88111781e+03 46 -9.85838202e+05 -1.56159443e+06 -9.90072349e+05 | -9.85838202e+05 -1.56159443e+06 -9.90072349e+05 47 9.01817531e+05 1.50396888e+06 1.03653907e+06 | 9.01817531e+05 1.50396888e+06 1.03653907e+06 48 -7.26018031e+05 1.03260299e+06 1.52884619e+06 | -7.26018031e+05 1.03260299e+06 1.52884619e+06 49 2.29901723e+04 6.02353032e+04 7.07930304e+04 | 2.29901723e+04 6.02353032e+04 7.07930304e+04 50 -1.05838235e+03 2.30270285e+02 1.41156864e+03 | -1.05838235e+03 2.30270285e+02 1.41156864e+03 51 -6.24306405e+02 1.58345343e+03 -1.43144822e+03 | -6.24306405e+02 1.58345343e+03 -1.43144822e+03 52 -7.93641822e+04 -9.50017275e+03 1.10265068e+05 | -7.93641822e+04 -9.50017275e+03 1.10265068e+05 53 1.52438283e+04 5.82601020e+04 4.10943933e+04 | 1.52438283e+04 5.82601020e+04 4.10943933e+04 54 -2.18366166e+05 -3.71328855e+05 -1.72409073e+05 | -2.18366166e+05 -3.71328855e+05 -1.72409073e+05 55 2.18104951e+05 3.72164640e+05 1.73212676e+05 | 2.18104951e+05 3.72164640e+05 1.73212676e+05 56 -1.09108225e+04 -4.55266928e+03 -5.86869768e+03 | -1.09108225e+04 -4.55266928e+03 -5.86869768e+03 57 1.26346994e+03 8.45877310e+03 1.46931969e+04 | 1.26346994e+03 8.45877310e+03 1.46931969e+04 58 -8.84356698e+05 1.01850497e+05 4.95190199e+05 | -8.84356698e+05 1.01850497e+05 4.95190199e+05 59 -9.45147952e+00 -6.16197031e+00 4.37791753e+00 | -9.45147952e+00 -6.16197031e+00 4.37791753e+00 60 7.85769150e+04 5.05283248e+04 -4.93174476e+04 | 7.85769150e+04 5.05283248e+04 -4.93174476e+04 61 6.38399901e+03 7.56640815e+03 5.16111639e+03 | 6.38399901e+03 7.56640815e+03 5.16111639e+03 62 -8.48446742e+02 -2.59048251e+03 3.01549606e+02 | -8.48446742e+02 -2.59048251e+03 3.01549606e+02 63 1.45591361e+03 1.80257111e+03 1.80113683e+03 | 1.45591361e+03 1.80257111e+03 1.80113683e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [7, 19, 14, 39, 32, 58, 50, 0, 17, 63, 13, 51, 35, 10, 2, 16, 15, 8, 47, 1, 24, 28, 25, 62, 20, 22, 54, 41, 21, 56, 57, 59, 4, 61, 37, 12, 53, 34, 44, 3, 45, 27, 60, 52, 38, 40, 55, 18, 49, 48, 6, 11, 43, 36, 26, 46, 29, 30, 5, 31, 42, 33, 23, 9] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 8723578.10844 V(r_1,...,r_N) = 8723578.10844 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.39909102e+02 -1.72645179e+02 -2.79407987e+02 | -2.39909102e+02 -1.72645179e+02 -2.79407987e+02 1 -4.35524959e+05 2.23075360e+05 -1.28064918e+05 | -4.35524959e+05 2.23075360e+05 -1.28064918e+05 2 2.80506125e+03 2.66889124e+03 -5.55800988e+03 | 2.80506125e+03 2.66889124e+03 -5.55800988e+03 3 -1.55069691e+07 -1.19359232e+07 1.83797178e+07 | -1.55069691e+07 -1.19359232e+07 1.83797178e+07 4 4.33846725e+05 -2.29416622e+05 1.33579295e+05 | 4.33846725e+05 -2.29416622e+05 1.33579295e+05 5 5.09502781e+03 -2.08895602e+03 -1.59342376e+03 | 5.09502781e+03 -2.08895602e+03 -1.59342376e+03 6 -2.62099694e+03 1.53155216e+03 -2.30073009e+03 | -2.62099694e+03 1.53155216e+03 -2.30073009e+03 7 -5.33363268e+03 -1.57076020e+03 -5.07034388e+03 | -5.33363268e+03 -1.57076020e+03 -5.07034388e+03 8 -1.71283005e+03 -4.90498931e+02 -1.59753324e+03 | -1.71283005e+03 -4.90498931e+02 -1.59753324e+03 9 2.88936193e+06 2.72379202e+07 -2.03377639e+07 | 2.88936193e+06 2.72379202e+07 -2.03377639e+07 10 -1.44580037e+04 -1.89490680e+04 -3.64162524e+04 | -1.44580037e+04 -1.89490680e+04 -3.64162524e+04 11 1.59097400e+04 1.93329977e+04 3.37074624e+04 | 1.59097400e+04 1.93329977e+04 3.37074624e+04 12 -2.88793170e+06 -2.72395468e+07 2.03401258e+07 | -2.88793170e+06 -2.72395468e+07 2.03401258e+07 13 2.41679918e+03 -2.42351161e+03 -1.28594632e+03 | 2.41679918e+03 -2.42351161e+03 -1.28594632e+03 14 -8.37153826e+03 -1.00760622e+04 -2.28004183e+04 | -8.37153826e+03 -1.00760622e+04 -2.28004183e+04 15 -4.84617447e+05 5.91639948e+04 -1.90321444e+05 | -4.84617447e+05 5.91639948e+04 -1.90321444e+05 16 -2.35610899e+04 -2.77575261e+04 2.90437441e+03 | -2.35610899e+04 -2.77575261e+04 2.90437441e+03 17 2.23232421e+03 1.09672694e+04 2.82921205e+03 | 2.23232421e+03 1.09672694e+04 2.82921205e+03 18 4.28818989e+03 7.04220794e+03 -2.07662317e+04 | 4.28818989e+03 7.04220794e+03 -2.07662317e+04 19 -8.67613312e+04 5.07077808e+05 -3.03612751e+05 | -8.67613312e+04 5.07077808e+05 -3.03612751e+05 20 -1.34839999e+03 2.75991115e+03 -4.33073730e+03 | -1.34839999e+03 2.75991115e+03 -4.33073730e+03 21 -1.58907227e+06 1.38179247e+06 -1.37871986e+06 | -1.58907227e+06 1.38179247e+06 -1.37871986e+06 22 -2.95899178e+03 1.09615293e+02 -5.59043743e+02 | -2.95899178e+03 1.09615293e+02 -5.59043743e+02 23 -3.83910835e+05 3.68998960e+05 -5.73545663e+05 | -3.83910835e+05 3.68998960e+05 -5.73545663e+05 24 1.55075896e+07 1.19372045e+07 -1.83797952e+07 | 1.55075896e+07 1.19372045e+07 -1.83797952e+07 25 4.10297885e+05 -1.98188509e+05 9.02923138e+04 | 4.10297885e+05 -1.98188509e+05 9.02923138e+04 26 -6.56138661e+04 -4.90348577e+04 -2.47925496e+04 | -6.56138661e+04 -4.90348577e+04 -2.47925496e+04 27 7.01934153e+04 5.32482855e+04 1.89254958e+04 | 7.01934153e+04 5.32482855e+04 1.89254958e+04 28 2.86401517e+04 3.95378108e+04 -3.31216166e+04 | 2.86401517e+04 3.95378108e+04 -3.31216166e+04 29 6.03052432e+06 -5.74402542e+06 -6.81327373e+06 | 6.03052432e+06 -5.74402542e+06 -6.81327373e+06 30 -3.10580099e+05 -3.03261849e+05 2.31844104e+05 | -3.10580099e+05 -3.03261849e+05 2.31844104e+05 31 -8.52416090e+03 2.10384691e+04 -4.37102877e+03 | -8.52416090e+03 2.10384691e+04 -4.37102877e+03 32 -6.95803323e+05 -8.13398087e+05 -5.38548538e+05 | -6.95803323e+05 -8.13398087e+05 -5.38548538e+05 33 6.92627616e+05 8.10723165e+05 5.35984949e+05 | 6.92627616e+05 8.10723165e+05 5.35984949e+05 34 -1.06399439e+03 -1.66726341e+03 6.57904334e+03 | -1.06399439e+03 -1.66726341e+03 6.57904334e+03 35 2.18151080e+02 2.02688663e+04 -2.21845565e+04 | 2.18151080e+02 2.02688663e+04 -2.21845565e+04 36 -1.00262953e+03 -8.08440059e+03 -3.82931622e+03 | -1.00262953e+03 -8.08440059e+03 -3.82931622e+03 37 -2.25128392e+06 -5.98441815e+05 1.15596666e+06 | -2.25128392e+06 -5.98441815e+05 1.15596666e+06 38 -5.74557920e+05 -1.13320441e+06 -7.98550888e+05 | -5.74557920e+05 -1.13320441e+06 -7.98550888e+05 39 5.72866966e+05 1.13435254e+06 8.01444858e+05 | 5.72866966e+05 1.13435254e+06 8.01444858e+05 40 -2.08528972e+05 -9.42227375e+04 -1.59085246e+05 | -2.08528972e+05 -9.42227375e+04 -1.59085246e+05 41 2.08465983e+05 8.86945627e+04 1.58574355e+05 | 2.08465983e+05 8.86945627e+04 1.58574355e+05 42 4.47229820e+05 -9.17435416e+04 2.10349998e+05 | 4.47229820e+05 -9.17435416e+04 2.10349998e+05 43 2.61685237e+04 1.35987740e+03 2.92035367e+04 | 2.61685237e+04 1.35987740e+03 2.92035367e+04 44 -5.27100265e+04 -3.58467903e+04 -3.45451184e+04 | -5.27100265e+04 -3.58467903e+04 -3.45451184e+04 45 5.44055093e+04 3.55224282e+04 3.65901129e+04 | 5.44055093e+04 3.55224282e+04 3.65901129e+04 46 2.25333312e+06 5.82179046e+05 -1.12706941e+06 | 2.25333312e+06 5.82179046e+05 -1.12706941e+06 47 7.35441897e+02 2.13411287e+03 2.25781021e+03 | 7.35441897e+02 2.13411287e+03 2.25781021e+03 48 -2.31903898e+04 -3.17706502e+04 -8.26987612e+03 | -2.31903898e+04 -3.17706502e+04 -8.26987612e+03 49 -1.16870710e+05 -3.04341707e+04 6.95161401e+04 | -1.16870710e+05 -3.04341707e+04 6.95161401e+04 50 -4.09859088e+05 -2.81410896e+06 -6.09431718e+05 | -4.09859088e+05 -2.81410896e+06 -6.09431718e+05 51 9.32525779e+05 2.51400886e+06 1.12868128e+06 | 9.32525779e+05 2.51400886e+06 1.12868128e+06 52 -1.31492470e+03 2.93450107e+02 -1.94206197e+02 | -1.31492470e+03 2.93450107e+02 -1.94206197e+02 53 3.30234486e+02 8.60300216e+02 7.87402337e+02 | 3.30234486e+02 8.60300216e+02 7.87402337e+02 54 -4.22211299e+04 -4.04841702e+04 -4.90517636e+04 | -4.22211299e+04 -4.04841702e+04 -4.90517636e+04 55 4.20949764e+04 4.05706836e+04 4.92501164e+04 | 4.20949764e+04 4.05706836e+04 4.92501164e+04 56 1.58488892e+06 -1.37423368e+06 1.38116729e+06 | 1.58488892e+06 -1.37423368e+06 1.38116729e+06 57 -6.42464414e+03 3.43829373e+02 -1.18219388e+04 | -6.42464414e+03 3.43829373e+02 -1.18219388e+04 58 -6.02170556e+06 5.72329674e+06 6.81766497e+06 | -6.02170556e+06 5.72329674e+06 6.81766497e+06 59 1.17605759e+03 2.05530046e+00 -1.01876499e+03 | 1.17605759e+03 2.05530046e+00 -1.01876499e+03 60 6.60943640e+03 -1.14928188e+04 6.21305776e+03 | 6.60943640e+03 -1.14928188e+04 6.21305776e+03 61 3.42781951e+03 2.64555802e+03 2.51460644e+03 | 3.42781951e+03 2.64555802e+03 2.51460644e+03 62 -5.72032780e+03 8.20061745e+03 2.06171596e+03 | -5.72032780e+03 8.20061745e+03 2.06171596e+03 63 2.06320187e+03 3.13279657e+03 4.80835431e+03 | 2.06320187e+03 3.13279657e+03 4.80835431e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [12, 5, 45, 36, 62, 1, 29, 50, 57, 21, 39, 56, 0, 37, 31, 48, 22, 20, 49, 35, 17, 9, 16, 47, 27, 44, 60, 24, 41, 6, 46, 14, 33, 32, 43, 19, 3, 13, 40, 10, 38, 28, 58, 34, 25, 2, 30, 23, 15, 18, 7, 54, 61, 55, 51, 53, 11, 8, 42, 63, 26, 52, 4, 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)) = 8170253938.07 V(r_1,...,r_N) = 8170253938.07 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.18119726e-03 5.39340119e-03 1.95533485e-03 | 4.18119726e-03 5.39340119e-03 1.95533485e-03 1 -4.31913782e-02 1.73290881e-02 2.36333865e-02 | -4.31913782e-02 1.73290881e-02 2.36333865e-02 2 4.67915769e-02 -2.10513272e-02 -8.35593444e-03 | 4.67915769e-02 -2.10513272e-02 -8.35593444e-03 3 3.50946014e+02 4.65222614e+03 3.56660200e+03 | 3.50946014e+02 4.65222614e+03 3.56660200e+03 4 5.03271482e-03 1.45503512e-02 8.13013158e-03 | 5.03271482e-03 1.45503512e-02 8.13013158e-03 5 -9.59291210e-03 2.46896174e-01 -1.19765040e+00 | -9.59291210e-03 2.46896174e-01 -1.19765040e+00 6 -6.35183559e+11 -4.28800810e+11 -4.75562363e+11 | -6.35183559e+11 -4.28800810e+11 -4.75562363e+11 7 6.35183559e+11 4.28800810e+11 4.75562363e+11 | 6.35183559e+11 4.28800810e+11 4.75562363e+11 8 -3.24616970e-04 5.78244110e-03 4.53416650e-03 | -3.24616970e-04 5.78244110e-03 4.53416650e-03 9 -6.64863756e-02 -7.59289495e-02 -4.62940535e-02 | -6.64863756e-02 -7.59289495e-02 -4.62940535e-02 10 -7.45927183e+00 8.32832464e+00 -7.33108987e+00 | -7.45927183e+00 8.32832464e+00 -7.33108987e+00 11 -1.55559549e+03 3.96162584e+04 -9.11933233e+04 | -1.55559549e+03 3.96162584e+04 -9.11933233e+04 12 7.54879687e+00 -8.53026501e+00 7.16423973e+00 | 7.54879687e+00 -8.53026501e+00 7.16423973e+00 13 -1.25526911e-02 1.99680812e-02 -6.84236000e-03 | -1.25526911e-02 1.99680812e-02 -6.84236000e-03 14 -7.11878947e-01 -5.09834711e-01 -1.13327090e-01 | -7.11878947e-01 -5.09834711e-01 -1.13327090e-01 15 -2.70811655e+00 5.95140527e-02 5.65850922e-03 | -2.70811655e+00 5.95140527e-02 5.65850922e-03 16 6.23361829e-03 4.88378947e-03 9.94237700e-03 | 6.23361829e-03 4.88378947e-03 9.94237700e-03 17 -3.95799904e+02 1.64192410e+02 -3.68741370e+02 | -3.95799904e+02 1.64192410e+02 -3.68741370e+02 18 -7.88771900e+00 -5.85724763e+00 -1.58831488e+00 | -7.88771900e+00 -5.85724763e+00 -1.58831488e+00 19 6.64417924e+00 8.15828312e+00 6.01133884e-01 | 6.64417924e+00 8.15828312e+00 6.01133884e-01 20 3.75655626e+02 -1.88533241e+02 3.39825569e+02 | 3.75655626e+02 -1.88533241e+02 3.39825569e+02 21 1.47485407e+00 -5.72357260e-01 -1.55436224e+01 | 1.47485407e+00 -5.72357260e-01 -1.55436224e+01 22 1.78030010e-02 -1.00363317e-02 1.36693021e-03 | 1.78030010e-02 -1.00363317e-02 1.36693021e-03 23 3.40113343e-03 -3.10542410e-03 -6.44817353e-04 | 3.40113343e-03 -3.10542410e-03 -6.44817353e-04 24 -3.51675526e+02 -4.65274509e+03 -3.56712973e+03 | -3.51675526e+02 -4.65274509e+03 -3.56712973e+03 25 4.70696179e+00 -1.96155383e+00 -9.13985870e-01 | 4.70696179e+00 -1.96155383e+00 -9.13985870e-01 26 -1.27564434e+03 -1.06668898e+03 -2.23693545e+03 | -1.27564434e+03 -1.06668898e+03 -2.23693545e+03 27 1.27562411e+03 1.06669066e+03 2.23685851e+03 | 1.27562411e+03 1.06669066e+03 2.23685851e+03 28 1.55850867e+03 -3.96154790e+04 9.11924961e+04 | 1.55850867e+03 -3.96154790e+04 9.11924961e+04 29 -2.97279074e+00 -4.52262221e-01 -7.63479459e+00 | -2.97279074e+00 -4.52262221e-01 -7.63479459e+00 30 -2.68030793e+00 1.66130209e-01 2.47561644e+00 | -2.68030793e+00 1.66130209e-01 2.47561644e+00 31 -1.14309866e-01 5.71798883e-02 6.86998841e-02 | -1.14309866e-01 5.71798883e-02 6.86998841e-02 32 -1.35286253e-01 -5.40010373e-01 -2.01171241e-01 | -1.35286253e-01 -5.40010373e-01 -2.01171241e-01 33 -5.49338952e-01 1.64130332e-01 3.25660662e-01 | -5.49338952e-01 1.64130332e-01 3.25660662e-01 34 -8.09154780e+01 8.80124383e+01 1.95335287e+01 | -8.09154780e+01 8.80124383e+01 1.95335287e+01 35 9.47735787e+00 -4.96789393e+00 -1.58423561e+01 | 9.47735787e+00 -4.96789393e+00 -1.58423561e+01 36 -1.39465209e-03 1.54204143e-02 -6.84467643e-03 | -1.39465209e-03 1.54204143e-02 -6.84467643e-03 37 8.21401815e+00 -9.27941832e+00 -1.80749708e+00 | 8.21401815e+00 -9.27941832e+00 -1.80749708e+00 38 -2.74113684e-02 -4.07324422e-02 -2.26457603e-02 | -2.74113684e-02 -4.07324422e-02 -2.26457603e-02 39 -7.81270415e+00 8.63129342e+00 2.80591682e+00 | -7.81270415e+00 8.63129342e+00 2.80591682e+00 40 8.13208985e+01 -8.80599088e+01 -1.84750420e+01 | 8.13208985e+01 -8.80599088e+01 -1.84750420e+01 41 -3.98378220e-02 -8.04209442e-02 1.18961058e-02 | -3.98378220e-02 -8.04209442e-02 1.18961058e-02 42 6.61358495e-01 2.18261512e-01 1.13434458e+00 | 6.61358495e-01 2.18261512e-01 1.13434458e+00 43 5.40641266e-02 4.86562213e-03 6.61573494e-02 | 5.40641266e-02 4.86562213e-03 6.61573494e-02 44 -2.25712740e+02 -1.39747125e+03 -2.05538616e+02 | -2.25712740e+02 -1.39747125e+03 -2.05538616e+02 45 2.25713308e+02 1.39747306e+03 2.05535818e+02 | 2.25713308e+02 1.39747306e+03 2.05535818e+02 46 3.78854376e-02 1.05642170e-01 -2.17914693e-02 | 3.78854376e-02 1.05642170e-01 -2.17914693e-02 47 7.76186264e+01 -1.34489793e+02 3.52200884e+01 | 7.76186264e+01 -1.34489793e+02 3.52200884e+01 48 -2.53090810e-01 5.37974056e-02 -3.12612795e-01 | -2.53090810e-01 5.37974056e-02 -3.12612795e-01 49 -7.00968561e+01 -5.67185956e+01 1.02841341e+01 | -7.00968561e+01 -5.67185956e+01 1.02841341e+01 50 1.84350872e+01 2.44550118e+01 2.72500550e+01 | 1.84350872e+01 2.44550118e+01 2.72500550e+01 51 7.18372264e-04 -1.60370948e-02 2.50761538e-03 | 7.18372264e-04 -1.60370948e-02 2.50761538e-03 52 6.05739710e+01 6.23223359e+01 4.83983384e+00 | 6.05739710e+01 6.23223359e+01 4.83983384e+00 53 -3.76896893e-01 7.13102138e-01 2.45280744e+00 | -3.76896893e-01 7.13102138e-01 2.45280744e+00 54 9.17025537e+08 1.30374072e+07 6.39922407e+08 | 9.17025537e+08 1.30374072e+07 6.39922407e+08 55 -9.17025537e+08 -1.30374072e+07 -6.39922407e+08 | -9.17025537e+08 -1.30374072e+07 -6.39922407e+08 56 -1.52635686e+00 6.43773351e-01 1.20897456e+01 | -1.52635686e+00 6.43773351e-01 1.20897456e+01 57 -3.98190526e-03 -5.12541325e-03 -1.13870582e-02 | -3.98190526e-03 -5.12541325e-03 -1.13870582e-02 58 3.06456288e+00 3.36569850e-01 7.66088650e+00 | 3.06456288e+00 3.36569850e-01 7.66088650e+00 59 -8.04302104e-03 -2.96444572e-03 -6.29577901e-03 | -8.04302104e-03 -2.96444572e-03 -6.29577901e-03 60 -7.76420375e+01 1.34498440e+02 -3.52489920e+01 | -7.76420375e+01 1.34498440e+02 -3.52489920e+01 61 2.39487307e-02 -2.99470348e-02 -8.87473427e-03 | 2.39487307e-02 -2.99470348e-02 -8.87473427e-03 62 2.09564611e+00 -9.62290837e-01 2.67117117e+00 | 2.09564611e+00 -9.62290837e-01 2.67117117e+00 63 -2.97165035e-02 1.96980532e-02 -3.09032848e-03 | -2.97165035e-02 1.96980532e-02 -3.09032848e-03 ------------------------------------------------------------------------------------------------------------------------- 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 = [8, 17, 40, 22, 9, 23, 57, 38, 0, 4, 45, 41, 35, 15, 25, 13, 59, 1, 49, 32, 24, 46, 3, 5, 20, 14, 29, 53, 39, 26, 62, 34, 19, 60, 31, 12, 48, 55, 7, 28, 2, 11, 44, 58, 42, 10, 21, 51, 36, 18, 63, 47, 61, 27, 56, 37, 54, 6, 43, 16, 33, 52, 30, 50] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 7867.71485813 V(r_1,...,r_N) = 7867.71485813 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.23327832e+01 -1.69150854e+00 -2.09008078e+01 | -2.23327832e+01 -1.69150854e+00 -2.09008078e+01 1 -5.37522150e+02 2.35176415e+03 -3.07138450e+03 | -5.37522150e+02 2.35176415e+03 -3.07138450e+03 2 -8.97384807e+00 -3.16208101e+00 -6.12121249e+00 | -8.97384807e+00 -3.16208101e+00 -6.12121249e+00 3 -2.10106311e+02 8.44887483e+01 -1.28394274e+02 | -2.10106311e+02 8.44887483e+01 -1.28394274e+02 4 5.70075368e+02 -2.35837443e+03 3.08214421e+03 | 5.70075368e+02 -2.35837443e+03 3.08214421e+03 5 6.38593310e+01 -2.16317670e+02 -3.03429309e+02 | 6.38593310e+01 -2.16317670e+02 -3.03429309e+02 6 -1.21161503e+01 1.07796282e+01 5.32729620e+00 | -1.21161503e+01 1.07796282e+01 5.32729620e+00 7 6.57024789e+02 -1.39176238e+03 1.04743996e+01 | 6.57024789e+02 -1.39176238e+03 1.04743996e+01 8 4.88567489e-01 1.94118322e+00 2.00306858e+00 | 4.88567489e-01 1.94118322e+00 2.00306858e+00 9 -1.12577376e+02 -1.45868018e+02 1.90576401e+02 | -1.12577376e+02 -1.45868018e+02 1.90576401e+02 10 -2.43923062e+03 -2.71718809e+03 -2.57779318e+03 | -2.43923062e+03 -2.71718809e+03 -2.57779318e+03 11 2.54519419e+03 2.87112095e+03 2.39089507e+03 | 2.54519419e+03 2.87112095e+03 2.39089507e+03 12 1.39554140e+00 -1.33053529e+00 4.50911966e+00 | 1.39554140e+00 -1.33053529e+00 4.50911966e+00 13 -5.14152099e+00 8.65848112e-01 1.97621344e-01 | -5.14152099e+00 8.65848112e-01 1.97621344e-01 14 -1.38900454e+02 -5.43086997e+02 -2.94348353e+02 | -1.38900454e+02 -5.43086997e+02 -2.94348353e+02 15 2.26945514e+02 3.72856769e+02 4.92593765e+02 | 2.26945514e+02 3.72856769e+02 4.92593765e+02 16 -2.90089920e+01 -4.07051758e+01 -1.03271476e+01 | -2.90089920e+01 -4.07051758e+01 -1.03271476e+01 17 3.39952232e+01 3.80021831e+01 1.52809762e+01 | 3.39952232e+01 3.80021831e+01 1.52809762e+01 18 -5.25163599e+01 -2.56134577e+01 -2.34986591e+01 | -5.25163599e+01 -2.56134577e+01 -2.34986591e+01 19 4.76006636e+01 3.91759216e+01 -6.96198413e+00 | 4.76006636e+01 3.91759216e+01 -6.96198413e+00 20 2.56355456e+02 5.50031656e+02 -4.57091362e+02 | 2.56355456e+02 5.50031656e+02 -4.57091362e+02 21 -3.74387216e+02 3.06134181e+02 -5.71890590e+02 | -3.74387216e+02 3.06134181e+02 -5.71890590e+02 22 -2.84491861e+02 -8.50015667e+01 -1.25068383e+02 | -2.84491861e+02 -8.50015667e+01 -1.25068383e+02 23 2.89383543e+02 7.94437083e+01 1.25091733e+02 | 2.89383543e+02 7.94437083e+01 1.25091733e+02 24 -7.58444521e+03 -6.89903633e+03 -5.37210858e+03 | -7.58444521e+03 -6.89903633e+03 -5.37210858e+03 25 7.57840301e+03 6.89372067e+03 5.38067370e+03 | 7.57840301e+03 6.89372067e+03 5.38067370e+03 26 1.95807640e+00 1.21550867e+00 -1.95266245e+00 | 1.95807640e+00 1.21550867e+00 -1.95266245e+00 27 -4.68778096e-01 -2.70823839e-01 2.35096546e+00 | -4.68778096e-01 -2.70823839e-01 2.35096546e+00 28 6.22316819e+01 6.57224196e+01 -9.12332131e+01 | 6.22316819e+01 6.57224196e+01 -9.12332131e+01 29 1.14343813e+02 -5.87104596e+01 -4.96310838e+01 | 1.14343813e+02 -5.87104596e+01 -4.96310838e+01 30 5.92982147e+00 -1.89556806e+01 3.44625104e+01 | 5.92982147e+00 -1.89556806e+01 3.44625104e+01 31 -8.99942550e+01 7.10257825e+01 -8.52265879e+01 | -8.99942550e+01 7.10257825e+01 -8.52265879e+01 32 -8.59465848e+02 -7.24423302e+02 -3.17568308e+02 | -8.59465848e+02 -7.24423302e+02 -3.17568308e+02 33 8.70878096e+02 6.97133872e+02 2.74904687e+02 | 8.70878096e+02 6.97133872e+02 2.74904687e+02 34 -1.05312325e+02 1.39257228e+02 2.10204289e+02 | -1.05312325e+02 1.39257228e+02 2.10204289e+02 35 5.24976209e+01 8.74159767e+01 9.70793253e+01 | 5.24976209e+01 8.74159767e+01 9.70793253e+01 36 -8.44836086e+02 -5.03278862e+02 -1.42576490e+03 | -8.44836086e+02 -5.03278862e+02 -1.42576490e+03 37 7.45319860e+02 4.67996781e+02 1.53003535e+03 | 7.45319860e+02 4.67996781e+02 1.53003535e+03 38 -6.16242431e+01 -5.23954425e+01 -6.81694963e+01 | -6.16242431e+01 -5.23954425e+01 -6.81694963e+01 39 -1.28862549e+01 3.49420470e+01 1.30577378e+02 | -1.28862549e+01 3.49420470e+01 1.30577378e+02 40 1.14000434e+00 4.78804957e+00 4.64740567e+00 | 1.14000434e+00 4.78804957e+00 4.64740567e+00 41 4.84283973e+02 7.55930837e+02 -2.12003074e+03 | 4.84283973e+02 7.55930837e+02 -2.12003074e+03 42 8.35562725e+00 -5.58429293e-01 -1.47543370e+00 | 8.35562725e+00 -5.58429293e-01 -1.47543370e+00 43 2.98557415e+02 -4.65486777e+02 -2.95451706e+02 | 2.98557415e+02 -4.65486777e+02 -2.95451706e+02 44 -5.49092772e+02 -7.85721031e+02 2.08445483e+03 | -5.49092772e+02 -7.85721031e+02 2.08445483e+03 45 5.67519295e+01 2.55355439e+01 3.82092964e+01 | 5.67519295e+01 2.55355439e+01 3.82092964e+01 46 7.39367001e+01 -5.65923983e+01 -1.75314119e+02 | 7.39367001e+01 -5.65923983e+01 -1.75314119e+02 47 4.01253966e+01 9.38425513e+01 7.25626350e+01 | 4.01253966e+01 9.38425513e+01 7.25626350e+01 48 -9.65248939e+02 8.10815337e+02 3.99727024e+02 | -9.65248939e+02 8.10815337e+02 3.99727024e+02 49 1.85447756e+01 -3.30585516e+01 -7.56194505e+01 | 1.85447756e+01 -3.30585516e+01 -7.56194505e+01 50 -3.70929535e+03 -2.01860083e+04 -4.61228353e+03 | -3.70929535e+03 -2.01860083e+04 -4.61228353e+03 51 3.69576949e+03 2.02072166e+04 4.65150256e+03 | 3.69576949e+03 2.02072166e+04 4.65150256e+03 52 -2.48988104e+01 -6.45403729e+01 -1.47039136e+02 | -2.48988104e+01 -6.45403729e+01 -1.47039136e+02 53 8.16556813e+01 1.16669537e+02 1.00526670e+02 | 8.16556813e+01 1.16669537e+02 1.00526670e+02 54 -1.54859261e+03 -1.27650780e+03 -1.40433821e+03 | -1.54859261e+03 -1.27650780e+03 -1.40433821e+03 55 1.54178171e+03 1.31168227e+03 1.48310699e+03 | 1.54178171e+03 1.31168227e+03 1.48310699e+03 56 5.87955047e+01 -7.56672229e+02 3.41713077e+02 | 5.87955047e+01 -7.56672229e+02 3.41713077e+02 57 4.01954757e+03 -6.24320248e+03 -8.37771286e+03 | 4.01954757e+03 -6.24320248e+03 -8.37771286e+03 58 -1.55893346e+02 -1.51916089e+02 2.49819281e+01 | -1.55893346e+02 -1.51916089e+02 2.49819281e+01 59 1.75851351e+02 1.64902089e+02 1.45506269e+02 | 1.75851351e+02 1.64902089e+02 1.45506269e+02 60 -7.82741709e+02 -8.25192659e+01 -6.16728814e+02 | -7.82741709e+02 -8.25192659e+01 -6.16728814e+02 61 4.76701990e+02 5.52875237e+02 9.03276510e+02 | 4.76701990e+02 5.52875237e+02 9.03276510e+02 62 -3.64119531e+03 6.66752645e+03 8.59262901e+03 | -3.64119531e+03 6.66752645e+03 8.59262901e+03 63 7.61820446e+00 1.31368248e+01 1.26325267e+01 | 7.61820446e+00 1.31368248e+01 1.26325267e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = No (Configuration in file "config-No.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [50, 16, 37, 12, 18, 53, 46, 58, 61, 19, 25, 35, 3, 14, 13, 38, 1, 43, 4, 9, 60, 48, 57, 47, 59, 10, 52, 49, 54, 36, 33, 63, 39, 30, 55, 11, 29, 2, 15, 32, 41, 40, 56, 17, 45, 44, 6, 23, 21, 27, 0, 62, 26, 5, 28, 34, 42, 22, 7, 24, 20, 8, 51, 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)) = 601638.207924 V(r_1,...,r_N) = 601638.207924 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.87634374e+01 -6.83465099e+01 -8.74133068e+01 | -8.87634374e+01 -6.83465099e+01 -8.74133068e+01 1 -1.31414970e+06 9.60751856e+05 -1.49310561e+06 | -1.31414970e+06 9.60751856e+05 -1.49310561e+06 2 3.65678160e+00 3.17753315e+01 -3.73434465e+01 | 3.65678160e+00 3.17753315e+01 -3.73434465e+01 3 -2.30110865e+04 -6.85182383e+03 3.79360872e+04 | -2.30110865e+04 -6.85182383e+03 3.79360872e+04 4 1.31395838e+06 -9.60890974e+05 1.49291734e+06 | 1.31395838e+06 -9.60890974e+05 1.49291734e+06 5 3.35966575e+02 1.23485596e+02 2.74316686e+02 | 3.35966575e+02 1.23485596e+02 2.74316686e+02 6 -6.91991224e+01 4.84881249e+01 2.40641959e+01 | -6.91991224e+01 4.84881249e+01 2.40641959e+01 7 -3.82119603e+05 -6.59882347e+05 6.61066893e+04 | -3.82119603e+05 -6.59882347e+05 6.61066893e+04 8 8.34603293e-01 -4.16094705e+03 5.94521313e+01 | 8.34603293e-01 -4.16094705e+03 5.94521313e+01 9 -1.01477543e+02 4.07534093e+03 -6.67839364e+01 | -1.01477543e+02 4.07534093e+03 -6.67839364e+01 10 -4.13635796e+03 -3.60410260e+03 -7.89741693e+03 | -4.13635796e+03 -3.60410260e+03 -7.89741693e+03 11 1.19019720e+04 -8.88211845e+03 6.11233251e+03 | 1.19019720e+04 -8.88211845e+03 6.11233251e+03 12 -6.48191704e+05 -7.33447456e+04 -7.65186386e+05 | -6.48191704e+05 -7.33447456e+04 -7.65186386e+05 13 6.48223443e+05 7.33026450e+04 7.65165421e+05 | 6.48223443e+05 7.33026450e+04 7.65165421e+05 14 -2.27644536e+05 -1.42061113e+05 -2.86922635e+05 | -2.27644536e+05 -1.42061113e+05 -2.86922635e+05 15 2.33517895e+05 1.29425703e+05 2.76473861e+05 | 2.33517895e+05 1.29425703e+05 2.76473861e+05 16 -1.56839872e+03 -1.68984353e+03 -1.56085642e+03 | -1.56839872e+03 -1.68984353e+03 -1.56085642e+03 17 1.53757412e+03 1.65216203e+03 1.53538547e+03 | 1.53757412e+03 1.65216203e+03 1.53538547e+03 18 -2.46028363e+03 -8.86334050e+03 -3.12884686e+03 | -2.46028363e+03 -8.86334050e+03 -3.12884686e+03 19 2.48823056e+03 8.89362621e+03 3.12351528e+03 | 2.48823056e+03 8.89362621e+03 3.12351528e+03 20 3.82146925e+05 6.59863317e+05 -6.61406306e+04 | 3.82146925e+05 6.59863317e+05 -6.61406306e+04 21 -1.20679745e+04 1.49385927e+04 -1.05162788e+04 | -1.20679745e+04 1.49385927e+04 -1.05162788e+04 22 -6.70511588e+01 -7.32615319e+01 -6.23906267e+01 | -6.70511588e+01 -7.32615319e+01 -6.23906267e+01 23 -1.20265197e+04 8.01922913e+03 -1.89274499e+03 | -1.20265197e+04 8.01922913e+03 -1.89274499e+03 24 2.29152331e+04 6.88361496e+03 -3.80547478e+04 | 2.29152331e+04 6.88361496e+03 -3.80547478e+04 25 8.36195575e+01 -4.12508606e+02 -4.60307914e+02 | 8.36195575e+01 -4.12508606e+02 -4.60307914e+02 26 -8.86400429e+00 -3.11560605e+00 -1.06354347e+01 | -8.86400429e+00 -3.11560605e+00 -1.06354347e+01 27 1.21996704e+01 5.51354694e+00 6.85757003e+00 | 1.21996704e+01 5.51354694e+00 6.85757003e+00 28 -7.63017894e+03 1.25588072e+04 1.73520738e+03 | -7.63017894e+03 1.25588072e+04 1.73520738e+03 29 4.20314929e+01 -2.25378242e+01 -4.43767733e+01 | 4.20314929e+01 -2.25378242e+01 -4.43767733e+01 30 -6.79390854e+03 -3.32707444e+03 -5.16577961e+03 | -6.79390854e+03 -3.32707444e+03 -5.16577961e+03 31 6.70900157e+03 3.95783883e+03 5.47877543e+03 | 6.70900157e+03 3.95783883e+03 5.47877543e+03 32 -2.16656723e+01 -2.23905310e+01 -2.26074697e+01 | -2.16656723e+01 -2.23905310e+01 -2.26074697e+01 33 -2.67779285e+03 -5.16802139e+03 3.90217380e+03 | -2.67779285e+03 -5.16802139e+03 3.90217380e+03 34 1.59748078e+03 5.63601150e+03 -5.48767510e+03 | 1.59748078e+03 5.63601150e+03 -5.48767510e+03 35 3.66754700e+02 2.27068502e+02 3.38822638e+02 | 3.66754700e+02 2.27068502e+02 3.38822638e+02 36 -1.37696098e+05 -8.64109565e+04 -6.56164494e+04 | -1.37696098e+05 -8.64109565e+04 -6.56164494e+04 37 1.38441482e+05 8.56502889e+04 6.68411332e+04 | 1.38441482e+05 8.56502889e+04 6.68411332e+04 38 -1.62564832e+02 -9.14496030e+01 -1.86903695e+02 | -1.62564832e+02 -9.14496030e+01 -1.86903695e+02 39 6.50803146e+01 2.31824637e+01 2.34540497e+02 | 6.50803146e+01 2.31824637e+01 2.34540497e+02 40 4.42654603e+00 -1.49976370e+01 3.17238779e+00 | 4.42654603e+00 -1.49976370e+01 3.17238779e+00 41 3.15249799e+04 -3.48180085e+03 -3.10150555e+04 | 3.15249799e+04 -3.48180085e+03 -3.10150555e+04 42 8.81589067e+02 4.36663882e+02 -3.10534212e+03 | 8.81589067e+02 4.36663882e+02 -3.10534212e+03 43 7.30903657e+02 -6.43280975e+02 -3.72997238e+02 | 7.30903657e+02 -6.43280975e+02 -3.72997238e+02 44 -3.56353772e+01 -1.16812672e+02 -3.22929596e+01 | -3.56353772e+01 -1.16812672e+02 -3.22929596e+01 45 1.15557989e+02 -8.03375394e+00 6.08901145e+01 | 1.15557989e+02 -8.03375394e+00 6.08901145e+01 46 -3.25217001e+04 2.04611837e+03 3.40004569e+04 | -3.25217001e+04 2.04611837e+03 3.40004569e+04 47 -1.38345116e+02 -2.65433494e+01 1.52390911e+02 | -1.38345116e+02 -2.65433494e+01 1.52390911e+02 48 -1.87089045e+03 -6.27509156e+02 -1.20393579e+03 | -1.87089045e+03 -6.27509156e+02 -1.20393579e+03 49 1.82260192e+03 6.32070236e+02 1.24157182e+03 | 1.82260192e+03 6.32070236e+02 1.24157182e+03 50 1.20801374e+04 -7.90133918e+03 1.93906287e+03 | 1.20801374e+04 -7.90133918e+03 1.93906287e+03 51 -1.00597500e+01 7.43344126e+01 -5.89940299e+01 | -1.00597500e+01 7.43344126e+01 -5.89940299e+01 52 -2.91644571e+04 -2.04753111e+04 -1.28733373e+04 | -2.91644571e+04 -2.04753111e+04 -1.28733373e+04 53 -5.04464753e+05 -1.24894889e+06 7.70639358e+05 | -5.04464753e+05 -1.24894889e+06 7.70639358e+05 54 -1.07707795e+04 -2.34271246e+03 -4.62743657e+03 | -1.07707795e+04 -2.34271246e+03 -4.62743657e+03 55 1.07707773e+04 2.34250089e+03 4.62716272e+03 | 1.07707773e+04 2.34250089e+03 4.62716272e+03 56 5.32941669e+03 -2.26295327e+03 2.03269793e+04 | 5.32941669e+03 -2.26295327e+03 2.03269793e+04 57 -3.25835791e+02 -2.93262699e+02 2.99354446e+02 | -3.25835791e+02 -2.93262699e+02 2.99354446e+02 58 1.47562737e+02 3.69047854e+02 -5.22358744e+02 | 1.47562737e+02 3.69047854e+02 -5.22358744e+02 59 2.93729957e+02 3.98790548e+02 4.21615840e+02 | 2.93729957e+02 3.98790548e+02 4.21615840e+02 60 -7.50433472e+02 2.53223940e+02 -1.77109387e+02 | -7.50433472e+02 2.53223940e+02 -1.77109387e+02 61 9.88574674e+02 8.69170353e+02 1.30783776e+03 | 9.88574674e+02 8.69170353e+02 1.30783776e+03 62 5.33718045e+05 1.26948322e+06 -7.57660653e+05 | 5.33718045e+05 1.26948322e+06 -7.57660653e+05 63 -9.43893712e+00 7.75531538e-01 1.85049965e+01 | -9.43893712e+00 7.75531538e-01 1.85049965e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [33, 34, 51, 63, 18, 41, 48, 61, 46, 29, 12, 60, 10, 37, 26, 35, 40, 43, 4, 62, 47, 53, 42, 58, 38, 56, 14, 44, 32, 9, 54, 55, 28, 0, 1, 15, 59, 13, 24, 57, 16, 5, 22, 17, 27, 52, 8, 20, 6, 50, 49, 2, 45, 21, 30, 31, 25, 39, 23, 36, 11, 7, 19, 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)) = 2822276.16794 V(r_1,...,r_N) = 2822276.16794 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.51027674e+02 -1.95582682e+03 -1.28972155e+03 | -9.51027674e+02 -1.95582682e+03 -1.28972155e+03 1 6.08777523e+05 -7.20301411e+05 -5.41717043e+05 | 6.08777523e+05 -7.20301411e+05 -5.41717043e+05 2 1.86224417e+04 2.25599767e+04 -3.80951727e+04 | 1.86224417e+04 2.25599767e+04 -3.80951727e+04 3 -4.26826265e+04 4.11064513e+04 -1.09749808e+05 | -4.26826265e+04 4.11064513e+04 -1.09749808e+05 4 -3.04360999e+05 -1.88051065e+05 -2.00739102e+05 | -3.04360999e+05 -1.88051065e+05 -2.00739102e+05 5 2.99403693e+05 1.75348993e+05 2.10801559e+05 | 2.99403693e+05 1.75348993e+05 2.10801559e+05 6 -9.89715708e+05 3.85576982e+05 4.51150407e+05 | -9.89715708e+05 3.85576982e+05 4.51150407e+05 7 3.77152335e+05 2.92125050e+05 1.05602786e+05 | 3.77152335e+05 2.92125050e+05 1.05602786e+05 8 -2.78147800e+05 -3.91429118e+05 -3.68253389e+03 | -2.78147800e+05 -3.91429118e+05 -3.68253389e+03 9 2.29004907e+05 3.43401212e+05 1.84187886e+04 | 2.29004907e+05 3.43401212e+05 1.84187886e+04 10 4.19128397e+04 4.90829266e+04 -2.37853683e+04 | 4.19128397e+04 4.90829266e+04 -2.37853683e+04 11 3.32737976e+03 -2.67571175e+03 1.68375086e+03 | 3.32737976e+03 -2.67571175e+03 1.68375086e+03 12 5.88757474e+03 -3.78613203e+03 4.30714179e+03 | 5.88757474e+03 -3.78613203e+03 4.30714179e+03 13 9.28025014e+05 -5.82996849e+05 -3.49655196e+05 | 9.28025014e+05 -5.82996849e+05 -3.49655196e+05 14 3.83592320e+04 -4.35575850e+04 8.80136508e+04 | 3.83592320e+04 -4.35575850e+04 8.80136508e+04 15 1.65510938e+04 2.09877929e+03 -4.24960882e+03 | 1.65510938e+04 2.09877929e+03 -4.24960882e+03 16 -5.20466342e+03 -3.81414164e+03 -3.66898085e+03 | -5.20466342e+03 -3.81414164e+03 -3.66898085e+03 17 -5.11507717e+05 -4.95950219e+05 5.95733809e+05 | -5.11507717e+05 -4.95950219e+05 5.95733809e+05 18 5.33701593e+05 4.98490637e+05 -6.18352848e+05 | 5.33701593e+05 4.98490637e+05 -6.18352848e+05 19 -1.09378159e+05 8.68235614e+04 -3.34296029e+05 | -1.09378159e+05 8.68235614e+04 -3.34296029e+05 20 -5.07042071e+02 -5.72501397e+03 -1.70133324e+04 | -5.07042071e+02 -5.72501397e+03 -1.70133324e+04 21 3.87953112e+03 8.39543422e+03 1.52820415e+04 | 3.87953112e+03 8.39543422e+03 1.52820415e+04 22 -2.11065979e+04 5.14054644e+03 2.28613445e+04 | -2.11065979e+04 5.14054644e+03 2.28613445e+04 23 -1.07583562e+03 1.31076498e+03 -1.02571900e+03 | -1.07583562e+03 1.31076498e+03 -1.02571900e+03 24 -1.47564473e+05 -2.11059427e+05 -2.79163570e+05 | -1.47564473e+05 -2.11059427e+05 -2.79163570e+05 25 -3.00975945e+05 -3.10016576e+05 5.28462651e+05 | -3.00975945e+05 -3.10016576e+05 5.28462651e+05 26 4.29114520e+05 5.05814107e+05 -2.54968567e+05 | 4.29114520e+05 5.05814107e+05 -2.54968567e+05 27 1.98181119e+04 1.50194595e+04 4.46734353e+03 | 1.98181119e+04 1.50194595e+04 4.46734353e+03 28 -1.68231466e+05 -2.82721920e+05 -7.43263292e+05 | -1.68231466e+05 -2.82721920e+05 -7.43263292e+05 29 2.24891767e+05 2.32588436e+05 7.02884038e+05 | 2.24891767e+05 2.32588436e+05 7.02884038e+05 30 1.06916051e+05 -8.61925115e+04 3.32129966e+05 | 1.06916051e+05 -8.61925115e+04 3.32129966e+05 31 -9.25661994e+03 3.03985492e+04 -6.06510806e+03 | -9.25661994e+03 3.03985492e+04 -6.06510806e+03 32 -1.48614005e+03 -3.84646940e+03 -1.63747941e+03 | -1.48614005e+03 -3.84646940e+03 -1.63747941e+03 33 3.49742483e+05 -4.89578829e+05 -2.51765329e+05 | 3.49742483e+05 -4.89578829e+05 -2.51765329e+05 34 2.32702287e+05 1.19359774e+05 -1.46787449e+05 | 2.32702287e+05 1.19359774e+05 -1.46787449e+05 35 -6.71708147e+04 5.94203051e+04 -4.50009436e+04 | -6.71708147e+04 5.94203051e+04 -4.50009436e+04 36 -6.01048583e+03 -8.87567095e+03 -8.36100513e+03 | -6.01048583e+03 -8.87567095e+03 -8.36100513e+03 37 7.88189433e+03 5.37793541e+03 1.16249526e+04 | 7.88189433e+03 5.37793541e+03 1.16249526e+04 38 -5.87222911e+05 3.73704104e+05 3.96750560e+05 | -5.87222911e+05 3.73704104e+05 3.96750560e+05 39 -9.25111075e+05 -2.91768102e+06 1.32117432e+06 | -9.25111075e+05 -2.91768102e+06 1.32117432e+06 40 -1.13414517e+04 -1.57580652e+04 -8.30676737e+03 | -1.13414517e+04 -1.57580652e+04 -8.30676737e+03 41 3.30546700e+04 -1.92935105e+04 -8.94268134e+03 | 3.30546700e+04 -1.92935105e+04 -8.94268134e+03 42 -9.15200245e+05 5.84654849e+05 3.35854163e+05 | -9.15200245e+05 5.84654849e+05 3.35854163e+05 43 1.17136196e+06 -1.91300025e+06 -1.84837084e+06 | 1.17136196e+06 -1.91300025e+06 -1.84837084e+06 44 2.95279289e+03 -3.23125914e+03 7.67138061e+03 | 2.95279289e+03 -3.23125914e+03 7.67138061e+03 45 5.05454399e+03 -3.04466176e+03 7.82118744e+02 | 5.05454399e+03 -3.04466176e+03 7.82118744e+02 46 -4.83155083e+04 -7.06604500e+04 -2.40472083e+04 | -4.83155083e+04 -7.06604500e+04 -2.40472083e+04 47 7.63840149e+04 4.64517291e+04 9.72053393e+04 | 7.63840149e+04 4.64517291e+04 9.72053393e+04 48 -2.12090019e+04 1.67170724e+04 2.72530830e+04 | -2.12090019e+04 1.67170724e+04 2.72530830e+04 49 4.74334654e+05 -1.72758535e+05 -3.68707229e+05 | 4.74334654e+05 -1.72758535e+05 -3.68707229e+05 50 -2.39412587e+03 -2.21764631e+04 -3.97202808e+04 | -2.39412587e+03 -2.21764631e+04 -3.97202808e+04 51 1.78058053e+04 3.27838222e+04 3.11448419e+04 | 1.78058053e+04 3.27838222e+04 3.11448419e+04 52 9.22866623e+05 2.91770709e+06 -1.31942273e+06 | 9.22866623e+05 2.91770709e+06 -1.31942273e+06 53 -5.10072377e+04 -3.80897806e+04 2.85346724e+04 | -5.10072377e+04 -3.80897806e+04 2.85346724e+04 54 -4.90035692e+05 1.62346394e+05 3.79034775e+05 | -4.90035692e+05 1.62346394e+05 3.79034775e+05 55 2.41288739e+02 6.90346074e+02 4.45156991e+02 | 2.41288739e+02 6.90346074e+02 4.45156991e+02 56 -7.67761441e+04 -5.57738463e+04 -5.88929814e+04 | -7.67761441e+04 -5.57738463e+04 -5.88929814e+04 57 -3.75010402e+04 4.61745082e+04 1.23165002e+05 | -3.75010402e+04 4.61745082e+04 1.23165002e+05 58 2.52063840e+03 9.85535007e+04 -5.38944008e+04 | 2.52063840e+03 9.85535007e+04 -5.38944008e+04 59 7.07315302e+02 6.08443000e+02 6.53953666e+02 | 7.07315302e+02 6.08443000e+02 6.53953666e+02 60 -1.15940361e+06 1.77029951e+06 1.75788259e+06 | -1.15940361e+06 1.77029951e+06 1.75788259e+06 61 5.62684979e+04 9.45104226e+04 1.41031099e+05 | 5.62684979e+04 9.45104226e+04 1.41031099e+05 62 -1.85874591e+06 -4.28008257e+06 -3.72703490e+06 | -1.85874591e+06 -4.28008257e+06 -3.72703490e+06 63 1.91037300e+06 4.31944321e+06 3.69966594e+06 | 1.91037300e+06 4.31944321e+06 3.69966594e+06 ------------------------------------------------------------------------------------------------------------------------- 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 = [9, 2, 1, 19, 51, 25, 54, 36, 24, 0, 18, 23, 56, 41, 35, 39, 26, 60, 10, 3, 63, 53, 52, 11, 8, 5, 16, 46, 30, 31, 28, 29, 42, 34, 33, 14, 7, 47, 50, 15, 61, 13, 32, 59, 57, 58, 27, 37, 55, 62, 38, 4, 22, 21, 6, 48, 12, 44, 45, 43, 17, 40, 49, 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)) = -70.3550244728 V(r_1,...,r_N) = -70.3550244728 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.84627892e-01 6.93210298e-01 7.38696895e-01 | 5.84627892e-01 6.93210298e-01 7.38696895e-01 1 -5.67659066e-01 7.06254075e-01 4.17213938e-01 | -5.67659066e-01 7.06254075e-01 4.17213938e-01 2 -4.30882137e-01 4.15676484e+00 2.09758039e+00 | -4.30882137e-01 4.15676484e+00 2.09758039e+00 3 3.17700429e+00 -2.61702105e+00 -1.50765737e+00 | 3.17700429e+00 -2.61702105e+00 -1.50765737e+00 4 1.02877462e+00 1.01735724e+00 9.94641643e-01 | 1.02877462e+00 1.01735724e+00 9.94641643e-01 5 -4.11413663e+00 1.01387786e+00 2.58089388e+00 | -4.11413663e+00 1.01387786e+00 2.58089388e+00 6 2.24387383e+00 -5.62385219e-01 -1.15078321e+00 | 2.24387383e+00 -5.62385219e-01 -1.15078321e+00 7 -2.32008182e+00 4.16794161e+00 6.02322560e+00 | -2.32008182e+00 4.16794161e+00 6.02322560e+00 8 3.58001597e-01 8.39639949e-01 1.20474205e+00 | 3.58001597e-01 8.39639949e-01 1.20474205e+00 9 -2.45793141e+00 3.17834905e+00 8.23834285e-01 | -2.45793141e+00 3.17834905e+00 8.23834285e-01 10 1.37601468e+00 1.43458863e+00 1.39211570e+00 | 1.37601468e+00 1.43458863e+00 1.39211570e+00 11 -1.86913472e+00 -1.23695851e+00 -8.79551615e-01 | -1.86913472e+00 -1.23695851e+00 -8.79551615e-01 12 1.44314576e+00 5.05829233e+00 1.87765643e+00 | 1.44314576e+00 5.05829233e+00 1.87765643e+00 13 -2.72613137e+00 -3.74254007e+00 -1.37554934e+00 | -2.72613137e+00 -3.74254007e+00 -1.37554934e+00 14 1.74710120e+00 -3.63719404e+00 -1.18261132e+00 | 1.74710120e+00 -3.63719404e+00 -1.18261132e+00 15 3.14541704e+00 -1.96106555e-01 3.62312282e+00 | 3.14541704e+00 -1.96106555e-01 3.62312282e+00 16 1.66513640e+00 1.50306436e+00 1.97808060e+00 | 1.66513640e+00 1.50306436e+00 1.97808060e+00 17 4.12408912e+00 -3.18117944e+00 3.49342794e+00 | 4.12408912e+00 -3.18117944e+00 3.49342794e+00 18 2.28820271e-01 -1.06109827e-01 1.52879633e+00 | 2.28820271e-01 -1.06109827e-01 1.52879633e+00 19 -7.95130276e-02 -1.86970889e+00 3.36415189e-01 | -7.95130276e-02 -1.86970889e+00 3.36415189e-01 20 -5.72275035e+00 2.68205922e+00 -4.47003746e+00 | -5.72275035e+00 2.68205922e+00 -4.47003746e+00 21 -7.77508679e-01 1.24363385e+00 6.66435212e-01 | -7.77508679e-01 1.24363385e+00 6.66435212e-01 22 1.67515999e+00 -1.13441192e+00 -1.15282890e+00 | 1.67515999e+00 -1.13441192e+00 -1.15282890e+00 23 4.20976385e-01 -1.02027998e+00 6.78072447e-01 | 4.20976385e-01 -1.02027998e+00 6.78072447e-01 24 -3.35601280e+00 5.38739211e-01 2.71812021e+00 | -3.35601280e+00 5.38739211e-01 2.71812021e+00 25 -2.61951414e-01 -1.30532841e+00 2.79616809e-01 | -2.61951414e-01 -1.30532841e+00 2.79616809e-01 26 -7.65962545e-01 -4.46138849e-01 7.07791513e-01 | -7.65962545e-01 -4.46138849e-01 7.07791513e-01 27 -3.86590265e-01 -3.10018103e-01 -1.00012375e-01 | -3.86590265e-01 -3.10018103e-01 -1.00012375e-01 28 2.23125723e-01 -1.75116614e-01 3.49768642e-02 | 2.23125723e-01 -1.75116614e-01 3.49768642e-02 29 -8.12029251e-01 -7.97735043e-03 -2.36853179e-01 | -8.12029251e-01 -7.97735043e-03 -2.36853179e-01 30 -8.36677480e-01 -9.75409073e-01 -1.20634512e+00 | -8.36677480e-01 -9.75409073e-01 -1.20634512e+00 31 2.39521020e-01 -5.24237745e-01 1.79035711e-01 | 2.39521020e-01 -5.24237745e-01 1.79035711e-01 32 6.31054368e-01 4.54815557e-01 4.06761466e-01 | 6.31054368e-01 4.54815557e-01 4.06761466e-01 33 5.56678351e+00 -5.78153946e+00 3.88329463e+00 | 5.56678351e+00 -5.78153946e+00 3.88329463e+00 34 8.43782142e+00 1.42789934e+00 1.46124140e+00 | 8.43782142e+00 1.42789934e+00 1.46124140e+00 35 -2.64433724e+00 -6.43059871e+00 -2.62979029e+00 | -2.64433724e+00 -6.43059871e+00 -2.62979029e+00 36 -4.51676613e+00 7.46477707e+00 -5.10664067e+00 | -4.51676613e+00 7.46477707e+00 -5.10664067e+00 37 -1.10431868e-01 -1.68091745e-01 -8.34480987e-01 | -1.10431868e-01 -1.68091745e-01 -8.34480987e-01 38 1.09940355e+00 1.67135676e+00 6.46566082e-01 | 1.09940355e+00 1.67135676e+00 6.46566082e-01 39 -5.73387531e-01 -1.82043506e+00 -1.11261528e+00 | -5.73387531e-01 -1.82043506e+00 -1.11261528e+00 40 -1.44688700e+00 3.62292181e+00 -5.13196228e-03 | -1.44688700e+00 3.62292181e+00 -5.13196228e-03 41 1.09519357e+00 -6.53230303e-01 1.77752805e+00 | 1.09519357e+00 -6.53230303e-01 1.77752805e+00 42 -3.96112784e+00 3.13657512e-01 -3.17327643e+00 | -3.96112784e+00 3.13657512e-01 -3.17327643e+00 43 -2.27887141e+00 9.49924257e-01 7.45467823e-01 | -2.27887141e+00 9.49924257e-01 7.45467823e-01 44 -2.78214847e-01 2.37607850e+00 -1.77010338e+00 | -2.78214847e-01 2.37607850e+00 -1.77010338e+00 45 -1.16833838e+00 -3.37502431e-01 -8.68102451e-01 | -1.16833838e+00 -3.37502431e-01 -8.68102451e-01 46 -2.19943285e-01 8.79071205e-01 -1.01630969e+00 | -2.19943285e-01 8.79071205e-01 -1.01630969e+00 47 1.75923108e+00 1.70784916e+00 -2.46371903e+00 | 1.75923108e+00 1.70784916e+00 -2.46371903e+00 48 3.10931445e+00 -3.40911992e+00 -6.39413874e+00 | 3.10931445e+00 -3.40911992e+00 -6.39413874e+00 49 1.19968984e+00 5.57747655e-01 -2.98186308e-01 | 1.19968984e+00 5.57747655e-01 -2.98186308e-01 50 1.50063675e+00 4.79788802e+00 2.86195935e+00 | 1.50063675e+00 4.79788802e+00 2.86195935e+00 51 -1.45694387e+00 -6.42627760e+00 -4.10568855e+00 | -1.45694387e+00 -6.42627760e+00 -4.10568855e+00 52 4.56853403e-01 8.74947016e-02 -6.04458806e-01 | 4.56853403e-01 8.74947016e-02 -6.04458806e-01 53 6.23314686e-01 4.87125937e-01 -2.16181583e+00 | 6.23314686e-01 4.87125937e-01 -2.16181583e+00 54 1.99177212e+00 3.21630380e-01 3.84025267e-01 | 1.99177212e+00 3.21630380e-01 3.84025267e-01 55 -1.41903473e+00 -9.04655336e-01 -1.17094572e+00 | -1.41903473e+00 -9.04655336e-01 -1.17094572e+00 56 -6.75768511e-02 -8.44690436e-01 3.47628188e-01 | -6.75768511e-02 -8.44690436e-01 3.47628188e-01 57 -6.62448269e+00 5.42819377e+00 3.30380873e+00 | -6.62448269e+00 5.42819377e+00 3.30380873e+00 58 5.37736968e+00 7.60677760e+00 3.70857338e+00 | 5.37736968e+00 7.60677760e+00 3.70857338e+00 59 -5.96218719e+00 -7.75157995e+00 -4.02982263e+00 | -5.96218719e+00 -7.75157995e+00 -4.02982263e+00 60 -7.09569984e-01 -2.92153947e+00 5.08577177e-01 | -7.09569984e-01 -2.92153947e+00 5.08577177e-01 61 -7.44460626e-01 -8.45567367e-01 -7.97145051e-01 | -7.44460626e-01 -8.45567367e-01 -7.97145051e-01 62 5.62150251e+00 -6.44184444e+00 -2.30921283e+00 | 5.62150251e+00 -6.44184444e+00 -2.30921283e+00 63 -4.83216310e-01 -6.04187899e-01 -2.96109455e-01 | -4.83216310e-01 -6.04187899e-01 -2.96109455e-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 = [37, 51, 42, 47, 62, 36, 16, 56, 44, 54, 61, 27, 50, 20, 52, 33, 6, 28, 26, 35, 13, 39, 43, 24, 23, 45, 18, 11, 17, 30, 29, 57, 34, 15, 32, 19, 5, 0, 55, 21, 58, 63, 2, 22, 8, 25, 60, 3, 59, 53, 12, 1, 14, 49, 9, 38, 7, 31, 40, 48, 46, 10, 4, 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)) = 263709.92406 V(r_1,...,r_N) = 263709.92406 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.38587494e+02 -6.19444501e+01 -1.27656909e+02 | -1.38587494e+02 -6.19444501e+01 -1.27656909e+02 1 -5.10158136e+04 1.18087333e+05 -6.12173180e+04 | -5.10158136e+04 1.18087333e+05 -6.12173180e+04 2 -2.19933207e+03 -4.81366802e+03 -2.17504130e+03 | -2.19933207e+03 -4.81366802e+03 -2.17504130e+03 3 3.10214480e+03 3.68294938e+03 -1.29504295e+03 | 3.10214480e+03 3.68294938e+03 -1.29504295e+03 4 5.13654837e+04 -1.18212431e+05 6.11765181e+04 | 5.13654837e+04 -1.18212431e+05 6.11765181e+04 5 -9.92257517e+01 4.02716186e+01 -3.35021349e+01 | -9.92257517e+01 4.02716186e+01 -3.35021349e+01 6 -2.34942854e+02 1.07333840e+02 1.19084382e+02 | -2.34942854e+02 1.07333840e+02 1.19084382e+02 7 9.21141079e+02 -4.75460972e+03 -4.26462341e+03 | 9.21141079e+02 -4.75460972e+03 -4.26462341e+03 8 -3.49836014e+04 -2.64689341e+04 -4.26175798e+04 | -3.49836014e+04 -2.64689341e+04 -4.26175798e+04 9 3.55028393e+04 2.53554037e+04 4.20018290e+04 | 3.55028393e+04 2.53554037e+04 4.20018290e+04 10 -1.19050653e+05 -8.90595638e+04 -1.48925821e+05 | -1.19050653e+05 -8.90595638e+04 -1.48925821e+05 11 1.19784611e+05 8.94797230e+04 1.48626167e+05 | 1.19784611e+05 8.94797230e+04 1.48626167e+05 12 4.36515316e+01 -2.65686964e+01 2.78473613e+01 | 4.36515316e+01 -2.65686964e+01 2.78473613e+01 13 1.23926758e+04 -1.12744478e+04 -7.46727579e+03 | 1.23926758e+04 -1.12744478e+04 -7.46727579e+03 14 -1.23520465e+03 6.91995186e+02 1.01426184e+03 | -1.23520465e+03 6.91995186e+02 1.01426184e+03 15 -4.86193307e+05 3.09510051e+05 -2.61395742e+05 | -4.86193307e+05 3.09510051e+05 -2.61395742e+05 16 -9.64617004e+02 -4.53156710e+02 -8.35961677e+02 | -9.64617004e+02 -4.53156710e+02 -8.35961677e+02 17 8.48623615e+02 1.61046405e+02 7.73289949e+02 | 8.48623615e+02 1.61046405e+02 7.73289949e+02 18 -2.25031913e+05 -7.52424550e+04 -1.67591439e+05 | -2.25031913e+05 -7.52424550e+04 -1.67591439e+05 19 2.25164160e+05 7.54808667e+04 1.67412972e+05 | 2.25164160e+05 7.54808667e+04 1.67412972e+05 20 -9.30156386e+02 9.83557465e+02 3.43695571e+03 | -9.30156386e+02 9.83557465e+02 3.43695571e+03 21 -5.12294991e+05 5.36341913e+05 -2.82511418e+05 | -5.12294991e+05 5.36341913e+05 -2.82511418e+05 22 -6.14190406e+04 -8.18497059e+03 -4.29911986e+04 | -6.14190406e+04 -8.18497059e+03 -4.29911986e+04 23 6.05776083e+04 8.76752814e+03 4.22139421e+04 | 6.05776083e+04 8.76752814e+03 4.22139421e+04 24 4.17854374e+01 -1.40050360e+02 -1.86931394e+02 | 4.17854374e+01 -1.40050360e+02 -1.86931394e+02 25 1.00945334e+03 -1.31075033e+03 -2.31604566e+03 | 1.00945334e+03 -1.31075033e+03 -2.31604566e+03 26 2.34959909e+02 2.42035387e+02 -2.68608614e+02 | 2.34959909e+02 2.42035387e+02 -2.68608614e+02 27 3.65672967e+01 1.60958538e+01 2.19154393e+01 | 3.65672967e+01 1.60958538e+01 2.19154393e+01 28 4.53667264e+02 2.37530398e+03 -2.84455096e+03 | 4.53667264e+02 2.37530398e+03 -2.84455096e+03 29 5.00772785e+01 -3.67903397e+02 -1.63267816e+02 | 5.00772785e+01 -3.67903397e+02 -1.63267816e+02 30 -1.09906204e+03 1.34934784e+03 2.13741990e+03 | -1.09906204e+03 1.34934784e+03 2.13741990e+03 31 2.25018432e+02 2.96534090e+02 1.12017469e+02 | 2.25018432e+02 2.96534090e+02 1.12017469e+02 32 -9.35990271e+01 -5.98324933e+01 -7.37678416e+01 | -9.35990271e+01 -5.98324933e+01 -7.37678416e+01 33 -5.43476104e+03 2.74666235e+03 -1.40063198e+03 | -5.43476104e+03 2.74666235e+03 -1.40063198e+03 34 -1.89835967e+02 -8.59658451e+01 -1.21674380e+02 | -1.89835967e+02 -8.59658451e+01 -1.21674380e+02 35 -6.73206389e+02 3.50362219e+02 -2.45587364e+02 | -6.73206389e+02 3.50362219e+02 -2.45587364e+02 36 5.84589535e+03 -3.38137716e+03 1.34944545e+03 | 5.84589535e+03 -3.38137716e+03 1.34944545e+03 37 1.61100252e+01 3.86644335e+01 1.92414875e+01 | 1.61100252e+01 3.86644335e+01 1.92414875e+01 38 -1.82523356e+03 -3.69817463e+02 -2.53701515e+03 | -1.82523356e+03 -3.69817463e+02 -2.53701515e+03 39 1.49400350e+03 9.91666153e+02 2.68654991e+03 | 1.49400350e+03 9.91666153e+02 2.68654991e+03 40 3.34647193e+01 -2.89662606e+02 -1.46784098e+02 | 3.34647193e+01 -2.89662606e+02 -1.46784098e+02 41 1.00497239e+04 -2.84925860e+04 -1.63805358e+04 | 1.00497239e+04 -2.84925860e+04 -1.63805358e+04 42 4.73027474e+05 -3.00896047e+05 2.71097618e+05 | 4.73027474e+05 -3.00896047e+05 2.71097618e+05 43 3.45412513e+02 2.19701418e+02 5.61787349e+02 | 3.45412513e+02 2.19701418e+02 5.61787349e+02 44 -1.05219697e+03 -2.95928720e+03 -2.09576111e+02 | -1.05219697e+03 -2.95928720e+03 -2.09576111e+02 45 1.10843170e+03 2.93278071e+03 2.63750864e+02 | 1.10843170e+03 2.93278071e+03 2.63750864e+02 46 -9.82428364e+03 2.74648914e+04 1.47050561e+04 | -9.82428364e+03 2.74648914e+04 1.47050561e+04 47 -1.59073415e+04 -3.51823204e+04 2.00277148e+04 | -1.59073415e+04 -3.51823204e+04 2.00277148e+04 48 -4.99580754e+03 4.35132931e+03 9.72975573e+02 | -4.99580754e+03 4.35132931e+03 9.72975573e+02 49 6.44986039e+02 1.79633788e+02 -3.93494926e+03 | 6.44986039e+02 1.79633788e+02 -3.93494926e+03 50 2.95779707e+02 1.09971885e+02 7.12589852e+01 | 2.95779707e+02 1.09971885e+02 7.12589852e+01 51 -1.19999477e+02 9.64909186e+02 -1.76427569e+02 | -1.19999477e+02 9.64909186e+02 -1.76427569e+02 52 3.01496899e+03 -5.90096477e+02 7.77372840e+03 | 3.01496899e+03 -5.90096477e+02 7.77372840e+03 53 -4.74620964e+02 -2.31666486e+02 8.68689426e+02 | -4.74620964e+02 -2.31666486e+02 8.68689426e+02 54 -2.57859188e+02 -2.18364227e+02 -2.03414352e+02 | -2.57859188e+02 -2.18364227e+02 -2.03414352e+02 55 2.78135258e+02 2.03118683e+02 1.87613146e+02 | 2.78135258e+02 2.03118683e+02 1.87613146e+02 56 5.11892060e+05 -5.36717636e+05 2.82122172e+05 | 5.11892060e+05 -5.36717636e+05 2.82122172e+05 57 7.80004503e+00 2.71047049e+02 6.63656235e+01 | 7.80004503e+00 2.71047049e+02 6.63656235e+01 58 -9.65267342e+02 -2.81171118e+03 -3.11922458e+03 | -9.65267342e+02 -2.81171118e+03 -3.11922458e+03 59 9.23067713e+02 3.15013069e+03 3.34372228e+03 | 9.23067713e+02 3.15013069e+03 3.34372228e+03 60 1.67734365e+04 3.57549724e+04 -1.72259050e+04 | 1.67734365e+04 3.57549724e+04 -1.72259050e+04 61 1.21847412e+02 1.27935127e+02 3.00175312e+01 | 1.21847412e+02 1.27935127e+02 3.00175312e+01 62 8.93964195e+02 -4.26804458e+02 -4.86103101e+02 | 8.93964195e+02 -4.26804458e+02 -4.86103101e+02 63 1.83430223e+02 2.57562607e+02 2.68692867e+02 | 1.83430223e+02 2.57562607e+02 2.68692867e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [11, 38, 56, 49, 31, 21, 12, 48, 41, 10, 9, 0, 6, 42, 25, 52, 61, 55, 33, 58, 34, 5, 63, 62, 28, 14, 44, 46, 24, 32, 53, 4, 29, 18, 20, 50, 54, 40, 1, 47, 37, 8, 13, 51, 26, 57, 27, 39, 7, 3, 35, 43, 15, 30, 36, 17, 2, 45, 19, 60, 59, 16, 23, 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)) = 15808.0871553 V(r_1,...,r_N) = 15808.0871553 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.54344989e+00 -1.69667376e+01 -1.79284044e+01 | -9.54344989e+00 -1.69667376e+01 -1.79284044e+01 1 -5.24183432e+01 5.64430767e+01 -1.75172849e+01 | -5.24183432e+01 5.64430767e+01 -1.75172849e+01 2 6.37847633e-01 -2.82810423e+00 1.37389116e+01 | 6.37847633e-01 -2.82810423e+00 1.37389116e+01 3 -2.55625932e+00 -7.05404705e-02 1.44721929e+00 | -2.55625932e+00 -7.05404705e-02 1.44721929e+00 4 7.28553816e+01 -2.33436080e+01 3.79374425e+01 | 7.28553816e+01 -2.33436080e+01 3.79374425e+01 5 -3.94718907e+00 7.32730111e+00 -1.03240679e+01 | -3.94718907e+00 7.32730111e+00 -1.03240679e+01 6 7.81727432e+00 -1.25435557e+00 -9.72852611e-02 | 7.81727432e+00 -1.25435557e+00 -9.72852611e-02 7 -3.08895447e+02 1.17347338e+01 -4.94262963e+02 | -3.08895447e+02 1.17347338e+01 -4.94262963e+02 8 -2.39942701e+00 7.56911647e+00 5.83003000e+00 | -2.39942701e+00 7.56911647e+00 5.83003000e+00 9 4.23728032e+03 -1.89610583e+03 -1.51364374e+03 | 4.23728032e+03 -1.89610583e+03 -1.51364374e+03 10 -2.90693731e+00 3.90245161e+00 1.05741572e+01 | -2.90693731e+00 3.90245161e+00 1.05741572e+01 11 4.20199907e+02 -3.08463994e+02 -2.36517361e+02 | 4.20199907e+02 -3.08463994e+02 -2.36517361e+02 12 -1.95333257e+00 1.03264289e+01 -1.55922208e+00 | -1.95333257e+00 1.03264289e+01 -1.55922208e+00 13 -8.42529043e+00 1.68336205e+00 3.59463692e-01 | -8.42529043e+00 1.68336205e+00 3.59463692e-01 14 -4.23672857e+03 1.89372215e+03 1.51574261e+03 | -4.23672857e+03 1.89372215e+03 1.51574261e+03 15 9.98525647e+02 -9.26010306e+02 -4.24906340e+02 | 9.98525647e+02 -9.26010306e+02 -4.24906340e+02 16 -5.06048193e+02 -3.57628283e+02 -4.88473776e+02 | -5.06048193e+02 -3.57628283e+02 -4.88473776e+02 17 5.02221773e+02 3.71291867e+02 4.74749015e+02 | 5.02221773e+02 3.71291867e+02 4.74749015e+02 18 -2.11884589e+03 -1.22726905e+03 -1.07184857e+03 | -2.11884589e+03 -1.22726905e+03 -1.07184857e+03 19 2.12035109e+03 1.21478520e+03 1.08092766e+03 | 2.12035109e+03 1.21478520e+03 1.08092766e+03 20 1.67084171e+01 -1.23182343e+01 2.09080449e+01 | 1.67084171e+01 -1.23182343e+01 2.09080449e+01 21 -1.14420677e+00 -3.36892375e-01 -5.39202335e-01 | -1.14420677e+00 -3.36892375e-01 -5.39202335e-01 22 7.78896212e+00 -1.72258096e+00 2.79341783e+00 | 7.78896212e+00 -1.72258096e+00 2.79341783e+00 23 -1.30589980e+03 1.93485056e+03 -1.66177153e+03 | -1.30589980e+03 1.93485056e+03 -1.66177153e+03 24 -3.21872687e+04 7.30598642e+03 -1.41709565e+04 | -3.21872687e+04 7.30598642e+03 -1.41709565e+04 25 3.20758424e+04 -7.22867487e+03 1.40659376e+04 | 3.20758424e+04 -7.22867487e+03 1.40659376e+04 26 -1.30705162e+02 -1.14322942e+03 -6.63901445e+02 | -1.30705162e+02 -1.14322942e+03 -6.63901445e+02 27 1.23970108e+02 1.13627019e+03 6.68425838e+02 | 1.23970108e+02 1.13627019e+03 6.68425838e+02 28 -3.17162557e+02 2.31106629e+02 3.53203177e+02 | -3.17162557e+02 2.31106629e+02 3.53203177e+02 29 -5.32864048e+00 1.97635833e+00 3.28335172e+00 | -5.32864048e+00 1.97635833e+00 3.28335172e+00 30 -5.20313782e+00 -7.84543191e+00 -4.77610980e-01 | -5.20313782e+00 -7.84543191e+00 -4.77610980e-01 31 -1.64252805e+02 1.29145315e+02 -9.63512247e+01 | -1.64252805e+02 1.29145315e+02 -9.63512247e+01 32 3.70755552e+00 4.24894996e+00 1.08083678e+00 | 3.70755552e+00 4.24894996e+00 1.08083678e+00 33 -6.08364635e+01 -2.35839539e+02 1.17607555e+02 | -6.08364635e+01 -2.35839539e+02 1.17607555e+02 34 -1.73043608e+03 -1.08477991e+03 -1.11107654e+03 | -1.73043608e+03 -1.08477991e+03 -1.11107654e+03 35 3.50548705e+03 -2.80868561e+02 -1.02865209e+03 | 3.50548705e+03 -2.80868561e+02 -1.02865209e+03 36 5.28505350e+03 -3.12564582e+04 -2.23689824e+04 | 5.28505350e+03 -3.12564582e+04 -2.23689824e+04 37 -5.28443742e+03 3.12711610e+04 2.23460684e+04 | -5.28443742e+03 3.12711610e+04 2.23460684e+04 38 -4.15058295e-01 9.31199006e+00 3.92482908e+00 | -4.15058295e-01 9.31199006e+00 3.92482908e+00 39 -6.09414156e+03 -5.05423350e+03 3.63644261e+03 | -6.09414156e+03 -5.05423350e+03 3.63644261e+03 40 2.19534072e+00 3.51788258e+00 1.33430061e+01 | 2.19534072e+00 3.51788258e+00 1.33430061e+01 41 3.59886375e+02 -1.12696804e+03 -1.66987129e+03 | 3.59886375e+02 -1.12696804e+03 -1.66987129e+03 42 1.76627402e+02 -3.00781968e+02 1.56114031e+02 | 1.76627402e+02 -3.00781968e+02 1.56114031e+02 43 -1.04204419e+01 -4.47939639e-01 1.92217294e+00 | -1.04204419e+01 -4.47939639e-01 1.92217294e+00 44 9.42662823e+02 -1.08805518e+03 1.71233823e+02 | 9.42662823e+02 -1.08805518e+03 1.71233823e+02 45 -8.30599538e+00 3.68231698e+00 -8.15012465e+00 | -8.30599538e+00 3.68231698e+00 -8.15012465e+00 46 -1.34415855e+03 2.20306847e+03 1.55137470e+03 | -1.34415855e+03 2.20306847e+03 1.55137470e+03 47 5.06742123e-01 -2.49435198e+00 -1.15474992e+01 | 5.06742123e-01 -2.49435198e+00 -1.15474992e+01 48 -1.02959743e+03 -1.81573902e+03 -1.56996685e+03 | -1.02959743e+03 -1.81573902e+03 -1.56996685e+03 49 1.51859808e+03 1.17182365e+03 6.68379555e+02 | 1.51859808e+03 1.17182365e+03 6.68379555e+02 50 1.30290483e+03 -1.94820044e+03 1.66024872e+03 | 1.30290483e+03 -1.94820044e+03 1.66024872e+03 51 -3.19008797e+04 1.73754964e+04 -1.98378782e+04 | -3.19008797e+04 1.73754964e+04 -1.98378782e+04 52 4.70318698e+03 6.63086236e+03 -1.13581412e+03 | 4.70318698e+03 6.63086236e+03 -1.13581412e+03 53 5.11665116e+00 3.99670516e+00 -4.00337163e-01 | 5.11665116e+00 3.99670516e+00 -4.00337163e-01 54 -4.66311700e+02 6.36191955e+02 8.97906288e+02 | -4.66311700e+02 6.36191955e+02 8.97906288e+02 55 2.62621499e+00 -3.50894151e+00 -5.05158558e+00 | 2.62621499e+00 -3.50894151e+00 -5.05158558e+00 56 -1.13909618e+03 1.25554977e+03 2.16846135e+02 | -1.13909618e+03 1.25554977e+03 2.16846135e+02 57 -1.14897823e+02 -5.95249705e+01 5.04744178e+01 | -1.14897823e+02 -5.95249705e+01 5.04744178e+01 58 -3.53101719e+03 -2.12247838e+03 -1.68466563e+03 | -3.53101719e+03 -2.12247838e+03 -1.68466563e+03 59 3.80344463e+03 2.03727006e+03 1.73722786e+03 | 3.80344463e+03 2.03727006e+03 1.73722786e+03 60 -2.71057463e+02 -5.75223539e+02 -1.54083209e+02 | -2.71057463e+02 -5.75223539e+02 -1.54083209e+02 61 2.59574194e+02 5.75915180e+02 1.43552765e+02 | 2.59574194e+02 5.75915180e+02 1.43552765e+02 62 3.19052909e+04 -1.73842598e+04 1.98347028e+04 | 3.19052909e+04 -1.73842598e+04 1.98347028e+04 63 -3.42602571e+00 -6.28735982e+00 -7.09210851e+00 | -3.42602571e+00 -6.28735982e+00 -7.09210851e+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 = [63, 11, 21, 51, 16, 52, 61, 53, 10, 44, 8, 1, 31, 39, 15, 14, 4, 47, 23, 58, 57, 2, 38, 18, 60, 27, 35, 25, 41, 36, 48, 12, 34, 54, 32, 26, 29, 56, 22, 13, 62, 28, 46, 55, 9, 49, 42, 17, 30, 45, 59, 3, 5, 7, 33, 43, 37, 20, 19, 50, 24, 6, 40, 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)) = 8170647.2098 V(r_1,...,r_N) = 8170647.2098 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.13617406e+03 -3.27003040e+03 -2.72427509e+03 | -2.13617406e+03 -3.27003040e+03 -2.72427509e+03 1 -5.25083820e+05 1.99842781e+05 -6.55059185e+05 | -5.25083820e+05 1.99842781e+05 -6.55059185e+05 2 -1.73114102e+05 -3.45042464e+05 -1.24363837e+05 | -1.73114102e+05 -3.45042464e+05 -1.24363837e+05 3 5.95912549e+04 3.04486459e+05 1.94510980e+05 | 5.95912549e+04 3.04486459e+05 1.94510980e+05 4 6.58383373e+05 -4.88348517e+05 3.67875530e+05 | 6.58383373e+05 -4.88348517e+05 3.67875530e+05 5 -4.81726141e+06 4.94976253e+06 -1.10822393e+06 | -4.81726141e+06 4.94976253e+06 -1.10822393e+06 6 -6.19494617e+05 -3.28992696e+05 -3.12323152e+05 | -6.19494617e+05 -3.28992696e+05 -3.12323152e+05 7 4.86472460e+05 6.20717199e+05 6.00870972e+05 | 4.86472460e+05 6.20717199e+05 6.00870972e+05 8 5.71777354e+01 -1.88435349e+02 -9.63278035e+01 | 5.71777354e+01 -1.88435349e+02 -9.63278035e+01 9 8.88008626e+06 -5.47681632e+06 -7.87297209e+06 | 8.88008626e+06 -5.47681632e+06 -7.87297209e+06 10 -1.94361630e+03 -1.19723072e+03 -7.74416863e+03 | -1.94361630e+03 -1.19723072e+03 -7.74416863e+03 11 6.81153650e+03 1.28737637e+04 -4.45041846e+03 | 6.81153650e+03 1.28737637e+04 -4.45041846e+03 12 4.27328596e+03 -8.79428469e+03 3.78549319e+02 | 4.27328596e+03 -8.79428469e+03 3.78549319e+02 13 7.23040515e+03 -2.27938326e+04 2.79913149e+03 | 7.23040515e+03 -2.27938326e+04 2.79913149e+03 14 -8.88336125e+06 5.48710139e+06 7.86875921e+06 | -8.88336125e+06 5.48710139e+06 7.86875921e+06 15 4.00543514e+06 -4.26114724e+06 -3.73720859e+06 | 4.00543514e+06 -4.26114724e+06 -3.73720859e+06 16 -1.84648288e+02 -2.03878544e+02 -2.45513852e+02 | -1.84648288e+02 -2.03878544e+02 -2.45513852e+02 17 3.95958087e+06 -3.32748328e+06 -2.73118485e+06 | 3.95958087e+06 -3.32748328e+06 -2.73118485e+06 18 8.69960191e+03 6.07753002e+03 -1.25493284e+04 | 8.69960191e+03 6.07753002e+03 -1.25493284e+04 19 -2.38750490e+03 3.32740586e+03 -7.75995365e+03 | -2.38750490e+03 3.32740586e+03 -7.75995365e+03 20 -2.87911650e+06 -7.58512010e+06 -4.49199590e+06 | -2.87911650e+06 -7.58512010e+06 -4.49199590e+06 21 2.88612396e+06 7.56148714e+06 4.48279719e+06 | 2.88612396e+06 7.56148714e+06 4.48279719e+06 22 -3.97336628e+06 3.32403688e+06 2.74018835e+06 | -3.97336628e+06 3.32403688e+06 2.74018835e+06 23 -5.23209538e+04 5.83247780e+04 -2.52225673e+04 | -5.23209538e+04 5.83247780e+04 -2.52225673e+04 24 1.13375995e+05 4.05687756e+04 -7.20133530e+04 | 1.13375995e+05 4.05687756e+04 -7.20133530e+04 25 -3.01936856e+03 1.02706753e+03 -2.18353105e+03 | -3.01936856e+03 1.02706753e+03 -2.18353105e+03 26 -8.45085050e+03 -5.55542906e+03 -8.37234059e+03 | -8.45085050e+03 -5.55542906e+03 -8.37234059e+03 27 8.45423826e+03 5.55485051e+03 8.37007500e+03 | 8.45423826e+03 5.55485051e+03 8.37007500e+03 28 -1.05108108e+04 -1.28369901e+04 -2.13395456e+04 | -1.05108108e+04 -1.28369901e+04 -2.13395456e+04 29 2.85012496e+04 -3.73674495e+03 1.38681817e+04 | 2.85012496e+04 -3.73674495e+03 1.38681817e+04 30 -3.35881394e+06 -1.82345048e+06 -1.02424430e+06 | -3.35881394e+06 -1.82345048e+06 -1.02424430e+06 31 3.36641074e+06 1.82705999e+06 1.03029361e+06 | 3.36641074e+06 1.82705999e+06 1.03029361e+06 32 -1.24093921e+04 -1.13754090e+04 -3.11774523e+04 | -1.24093921e+04 -1.13754090e+04 -3.11774523e+04 33 -7.15967903e+05 2.38853734e+05 -5.39909251e+05 | -7.15967903e+05 2.38853734e+05 -5.39909251e+05 34 -1.02631226e+04 -5.22393345e+04 -3.13073052e+04 | -1.02631226e+04 -5.22393345e+04 -3.13073052e+04 35 1.01648246e+05 -6.36813480e+04 -9.27040317e+04 | 1.01648246e+05 -6.36813480e+04 -9.27040317e+04 36 7.28420068e+05 -2.27756660e+05 5.70929447e+05 | 7.28420068e+05 -2.27756660e+05 5.70929447e+05 37 -1.78728435e+04 -2.16439588e+04 3.00129139e+04 | -1.78728435e+04 -2.16439588e+04 3.00129139e+04 38 -2.96703364e+03 -3.19311847e+03 -3.50318048e+02 | -2.96703364e+03 -3.19311847e+03 -3.50318048e+02 39 1.87990416e+03 1.91846575e+03 2.10126318e+03 | 1.87990416e+03 1.91846575e+03 2.10126318e+03 40 4.81686314e+06 -4.95501855e+06 1.10998838e+06 | 4.81686314e+06 -4.95501855e+06 1.10998838e+06 41 -1.27475863e+04 -1.82345692e+04 2.05751768e+04 | -1.27475863e+04 -1.82345692e+04 2.05751768e+04 42 1.02056567e+05 -1.30856603e+05 2.23265436e+04 | 1.02056567e+05 -1.30856603e+05 2.23265436e+04 43 2.73537465e+03 -1.35084329e+03 -3.56933515e+03 | 2.73537465e+03 -1.35084329e+03 -3.56933515e+03 44 -2.95036020e+02 -1.91173887e+03 -9.85990432e+02 | -2.95036020e+02 -1.91173887e+03 -9.85990432e+02 45 9.44052296e+02 -3.93689583e+02 3.46841220e+03 | 9.44052296e+02 -3.93689583e+02 3.46841220e+03 46 2.85963208e+03 1.42794395e+04 -3.80127261e+04 | 2.85963208e+03 1.42794395e+04 -3.80127261e+04 47 -3.33115765e+04 -5.24073119e+04 5.98749841e+04 | -3.33115765e+04 -5.24073119e+04 5.98749841e+04 48 -4.35911548e+02 7.86965578e+01 1.58110992e+01 | -4.35911548e+02 7.86965578e+01 1.58110992e+01 49 4.88245736e+04 2.95895062e+04 -1.25612642e+05 | 4.88245736e+04 2.95895062e+04 -1.25612642e+05 50 4.29787713e+04 -4.22363826e+04 3.80141691e+04 | 4.29787713e+04 -4.22363826e+04 3.80141691e+04 51 -2.94483194e+02 1.88106003e+03 1.73269148e+02 | -2.94483194e+02 1.88106003e+03 1.73269148e+02 52 -6.43234893e+04 6.73924056e+04 1.39312785e+05 | -6.43234893e+04 6.73924056e+04 1.39312785e+05 53 4.35545274e+02 3.75276909e+02 1.01232781e+03 | 4.35545274e+02 3.75276909e+02 1.01232781e+03 54 -7.85435231e+04 1.61530056e+04 1.09182593e+05 | -7.85435231e+04 1.61530056e+04 1.09182593e+05 55 1.92312709e+03 4.73861600e+03 2.36914627e+03 | 1.92312709e+03 4.73861600e+03 2.36914627e+03 56 -4.10600350e+06 4.40694548e+06 3.68842631e+06 | -4.10600350e+06 4.40694548e+06 3.68842631e+06 57 1.08628497e+05 -2.49902065e+07 -3.40344848e+06 | 1.08628497e+05 -2.49902065e+07 -3.40344848e+06 58 -3.24796976e+04 -1.69246298e+04 -1.16410740e+04 | -3.24796976e+04 -1.69246298e+04 -1.16410740e+04 59 1.98533426e+04 3.58212795e+04 2.16269561e+04 | 1.98533426e+04 3.58212795e+04 2.16269561e+04 60 4.56648746e+04 6.30437257e+04 -4.81678899e+04 | 4.56648746e+04 6.30437257e+04 -4.81678899e+04 61 3.03801045e+02 3.24046784e+02 2.21497816e+02 | 3.03801045e+02 3.24046784e+02 2.21497816e+02 62 -1.07422940e+05 2.49988383e+07 3.41680744e+06 | -1.07422940e+05 2.49988383e+07 3.41680744e+06 63 3.96812925e+02 1.92696009e+03 2.01245955e+03 | 3.96812925e+02 1.92696009e+03 2.01245955e+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 = [56, 34, 8, 27, 44, 47, 18, 61, 2, 29, 63, 49, 28, 52, 16, 57, 14, 38, 6, 30, 25, 60, 32, 42, 37, 20, 59, 3, 12, 9, 19, 54, 22, 41, 1, 51, 50, 24, 17, 45, 55, 33, 23, 48, 4, 39, 53, 5, 43, 11, 36, 35, 13, 46, 31, 40, 0, 15, 62, 26, 21, 7, 58, 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)) = 308637.362139 V(r_1,...,r_N) = 308637.362139 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.03640622e+01 -4.11680829e+01 -1.57040211e+01 | -1.03640622e+01 -4.11680829e+01 -1.57040211e+01 1 8.27466088e+02 -5.71409746e+02 -2.59743550e+02 | 8.27466088e+02 -5.71409746e+02 -2.59743550e+02 2 -2.91738463e+02 -1.36800331e+02 -3.06991204e+02 | -2.91738463e+02 -1.36800331e+02 -3.06991204e+02 3 -5.22368938e+05 -5.79391262e+05 2.32311998e+05 | -5.22368938e+05 -5.79391262e+05 2.32311998e+05 4 -1.82644425e+03 -1.91525128e+03 -4.38326457e+03 | -1.82644425e+03 -1.91525128e+03 -4.38326457e+03 5 1.56043728e+03 2.12504859e+03 4.20418711e+03 | 1.56043728e+03 2.12504859e+03 4.20418711e+03 6 -8.45546303e+02 5.86371900e+02 3.20378619e+02 | -8.45546303e+02 5.86371900e+02 3.20378619e+02 7 3.10039334e+01 -2.74616796e+00 -5.95394323e+01 | 3.10039334e+01 -2.74616796e+00 -5.95394323e+01 8 -6.19138834e+02 -1.16918481e+02 -3.31896332e+02 | -6.19138834e+02 -1.16918481e+02 -3.31896332e+02 9 -9.06962631e+03 1.16487167e+04 -1.23042434e+04 | -9.06962631e+03 1.16487167e+04 -1.23042434e+04 10 1.02194382e+00 4.89484369e+00 -1.04042948e+01 | 1.02194382e+00 4.89484369e+00 -1.04042948e+01 11 1.24979131e+01 -1.60237107e+01 -1.88788208e+00 | 1.24979131e+01 -1.60237107e+01 -1.88788208e+00 12 -1.51103542e+05 -1.25474602e+05 -9.33391222e+04 | -1.51103542e+05 -1.25474602e+05 -9.33391222e+04 13 1.60790898e+05 1.13934236e+05 1.05985444e+05 | 1.60790898e+05 1.13934236e+05 1.05985444e+05 14 7.84987259e+02 -5.58225656e+02 9.34730974e+02 | 7.84987259e+02 -5.58225656e+02 9.34730974e+02 15 3.96118527e+02 -3.76921600e+02 -5.11255748e+01 | 3.96118527e+02 -3.76921600e+02 -5.11255748e+01 16 -2.18561421e+01 1.73491709e+01 -6.39744602e+01 | -2.18561421e+01 1.73491709e+01 -6.39744602e+01 17 -6.91305330e+04 1.96485031e+04 -4.04365771e+04 | -6.91305330e+04 1.96485031e+04 -4.04365771e+04 18 -3.12282875e+02 -1.79955807e+02 -8.38749829e+02 | -3.12282875e+02 -1.79955807e+02 -8.38749829e+02 19 3.77229813e+02 2.89598074e+02 7.56296580e+02 | 3.77229813e+02 2.89598074e+02 7.56296580e+02 20 6.91485536e+04 -1.98707033e+04 4.04273088e+04 | 6.91485536e+04 -1.98707033e+04 4.04273088e+04 21 2.48216418e+03 4.87463014e+03 -2.93600912e+03 | 2.48216418e+03 4.87463014e+03 -2.93600912e+03 22 -3.54737571e+03 -8.47920610e+03 -1.35030008e+04 | -3.54737571e+03 -8.47920610e+03 -1.35030008e+04 23 3.47310898e+03 8.61501343e+03 1.35977193e+04 | 3.47310898e+03 8.61501343e+03 1.35977193e+04 24 5.21853812e+05 5.80071388e+05 -2.33020959e+05 | 5.21853812e+05 5.80071388e+05 -2.33020959e+05 25 -6.03129671e+05 -3.85501669e+05 6.10220242e+05 | -6.03129671e+05 -3.85501669e+05 6.10220242e+05 26 6.02819366e+05 3.85477149e+05 -6.10463106e+05 | 6.02819366e+05 3.85477149e+05 -6.10463106e+05 27 1.97837156e+02 1.66451557e+02 1.01518915e+02 | 1.97837156e+02 1.66451557e+02 1.01518915e+02 28 5.79722056e+01 -2.45965272e+02 3.81133864e+01 | 5.79722056e+01 -2.45965272e+02 3.81133864e+01 29 2.69947743e+05 -2.17013464e+05 -3.60040600e+05 | 2.69947743e+05 -2.17013464e+05 -3.60040600e+05 30 -9.20720137e+04 -1.02482245e+04 -3.49172080e+04 | -9.20720137e+04 -1.02482245e+04 -3.49172080e+04 31 9.12160521e+04 1.11911281e+04 3.41270787e+04 | 9.12160521e+04 1.11911281e+04 3.41270787e+04 32 -2.72785158e+03 -1.10883738e+03 -5.25441491e+03 | -2.72785158e+03 -1.10883738e+03 -5.25441491e+03 33 5.19702513e+03 -2.81659629e+03 2.71937005e+03 | 5.19702513e+03 -2.81659629e+03 2.71937005e+03 34 -2.75559692e+03 -9.67412949e+02 -7.81761975e+03 | -2.75559692e+03 -9.67412949e+02 -7.81761975e+03 35 2.67976968e+03 9.57147064e+02 7.75242191e+03 | 2.67976968e+03 9.57147064e+02 7.75242191e+03 36 -4.09010327e+00 -3.70317229e+01 -3.19686485e+01 | -4.09010327e+00 -3.70317229e+01 -3.19686485e+01 37 2.58018963e+01 2.20904500e+01 5.30215975e+01 | 2.58018963e+01 2.20904500e+01 5.30215975e+01 38 -2.47712586e+03 3.92813907e+03 2.52337649e+03 | -2.47712586e+03 3.92813907e+03 2.52337649e+03 39 -8.03180577e+02 -1.29273766e+03 4.69433897e+02 | -8.03180577e+02 -1.29273766e+03 4.69433897e+02 40 2.85632075e+02 -2.35800063e+02 1.79950398e+02 | 2.85632075e+02 -2.35800063e+02 1.79950398e+02 41 -5.15656333e+04 -3.47274370e+04 3.89005269e+03 | -5.15656333e+04 -3.47274370e+04 3.89005269e+03 42 4.04052575e+04 5.22132526e+04 -2.20215242e+04 | 4.04052575e+04 5.22132526e+04 -2.20215242e+04 43 1.07123498e+02 4.56165706e+01 6.72702469e+00 | 1.07123498e+02 4.56165706e+01 6.72702469e+00 44 1.13500859e+04 -1.79343565e+04 1.77671040e+04 | 1.13500859e+04 -1.79343565e+04 1.77671040e+04 45 1.50177465e+00 2.57281546e+00 1.44066112e+00 | 1.50177465e+00 2.57281546e+00 1.44066112e+00 46 -5.58760348e+04 -2.63437757e+04 -5.19990421e+04 | -5.58760348e+04 -2.63437757e+04 -5.19990421e+04 47 5.57043031e+04 2.66763759e+04 5.23974953e+04 | 5.57043031e+04 2.66763759e+04 5.23974953e+04 48 -9.31108406e+01 -7.80110346e+01 4.53132520e+01 | -9.31108406e+01 -7.80110346e+01 4.53132520e+01 49 -1.08722742e+04 -1.04929998e+04 1.19378423e+04 | -1.08722742e+04 -1.04929998e+04 1.19378423e+04 50 4.64240576e+03 1.30465922e+04 -1.02052456e+04 | 4.64240576e+03 1.30465922e+04 -1.02052456e+04 51 -1.04962135e+02 3.13438026e+02 -3.20532515e+02 | -1.04962135e+02 3.13438026e+02 -3.20532515e+02 52 7.47645903e+02 1.36347178e+03 -4.29608076e+02 | 7.47645903e+02 1.36347178e+03 -4.29608076e+02 53 4.13399240e+04 -8.71577259e+04 1.43689022e+05 | 4.13399240e+04 -8.71577259e+04 1.43689022e+05 54 -7.31764138e+01 -8.73441116e+01 -1.09859917e+02 | -7.31764138e+01 -8.73441116e+01 -1.09859917e+02 55 7.13073681e+01 8.84490367e+01 1.11880123e+02 | 7.13073681e+01 8.84490367e+01 1.11880123e+02 56 3.41179882e+03 -6.97271385e+03 1.30450266e+03 | 3.41179882e+03 -6.97271385e+03 1.30450266e+03 57 -6.79339046e+03 6.08141070e+03 -2.86838779e+03 | -6.79339046e+03 6.08141070e+03 -2.86838779e+03 58 -2.69042893e+05 2.16189124e+05 3.60953450e+05 | -2.69042893e+05 2.16189124e+05 3.60953450e+05 59 -1.02395375e+00 -1.55133139e+00 1.50020182e+00 | -1.02395375e+00 -1.55133139e+00 1.50020182e+00 60 6.76960772e+03 -6.07127517e+03 2.82274762e+03 | 6.76960772e+03 -6.07127517e+03 2.82274762e+03 61 3.28145939e+01 2.17295073e+01 3.33041588e+01 | 3.28145939e+01 2.17295073e+01 3.33041588e+01 62 -4.13037974e+04 8.68017553e+04 -1.43351927e+05 | -4.13037974e+04 8.68017553e+04 -1.43351927e+05 63 9.29390513e+01 6.44817203e+01 9.26582995e+00 | 9.29390513e+01 6.44817203e+01 9.26582995e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [55, 27, 12, 54, 26, 61, 51, 38, 32, 31, 11, 10, 2, 18, 58, 36, 35, 44, 13, 60, 42, 24, 59, 48, 21, 43, 4, 1, 52, 57, 46, 9, 8, 56, 45, 16, 15, 39, 7, 37, 47, 62, 20, 25, 17, 34, 30, 40, 23, 50, 49, 6, 28, 63, 3, 0, 33, 29, 14, 22, 19, 5, 41, 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)) = 31623.7772478 V(r_1,...,r_N) = 31623.7772478 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.74738384e+02 -4.08530583e+02 -2.74734084e+02 | -3.74738384e+02 -4.08530583e+02 -2.74734084e+02 1 -5.16940287e+03 -3.40799277e+03 3.76071822e+03 | -5.16940287e+03 -3.40799277e+03 3.76071822e+03 2 5.52923095e+03 3.80879989e+03 -3.50048617e+03 | 5.52923095e+03 3.80879989e+03 -3.50048617e+03 3 1.16533000e+01 1.45968917e+01 1.25402350e+01 | 1.16533000e+01 1.45968917e+01 1.25402350e+01 4 -1.61145683e+02 -2.91882859e+01 -5.33421004e+01 | -1.61145683e+02 -2.91882859e+01 -5.33421004e+01 5 -1.30627758e+02 2.03241380e+02 -3.11958384e+02 | -1.30627758e+02 2.03241380e+02 -3.11958384e+02 6 -3.79266585e+03 -1.15507463e+03 -4.38605324e+03 | -3.79266585e+03 -1.15507463e+03 -4.38605324e+03 7 3.57576176e+03 1.11448315e+03 4.41245545e+03 | 3.57576176e+03 1.11448315e+03 4.41245545e+03 8 -5.72774022e+02 -2.90654075e+02 -4.70126696e+02 | -5.72774022e+02 -2.90654075e+02 -4.70126696e+02 9 -1.21636285e+04 -1.12347900e+04 3.68566818e+03 | -1.21636285e+04 -1.12347900e+04 3.68566818e+03 10 8.58615685e+03 1.63582593e+04 -1.39845823e+04 | 8.58615685e+03 1.63582593e+04 -1.39845823e+04 11 1.01816982e+02 -1.81621376e+02 -2.01716864e+02 | 1.01816982e+02 -1.81621376e+02 -2.01716864e+02 12 4.15126647e+03 -4.85648697e+03 1.07551111e+04 | 4.15126647e+03 -4.85648697e+03 1.07551111e+04 13 3.13633175e+03 -7.60941329e+03 -6.16632931e+02 | 3.13633175e+03 -7.60941329e+03 -6.16632931e+02 14 -6.21493061e+02 -4.34894962e+02 -3.13338087e+02 | -6.21493061e+02 -4.34894962e+02 -3.13338087e+02 15 -6.53209622e+03 7.67487793e+03 -4.55818751e+03 | -6.53209622e+03 7.67487793e+03 -4.55818751e+03 16 -1.89739459e+02 -2.56170287e+02 -1.22414938e+02 | -1.89739459e+02 -2.56170287e+02 -1.22414938e+02 17 -1.90176165e+04 -1.01603467e+04 9.85673819e+03 | -1.90176165e+04 -1.01603467e+04 9.85673819e+03 18 1.91909597e+04 1.03606326e+04 -9.79724450e+03 | 1.91909597e+04 1.03606326e+04 -9.79724450e+03 19 1.87384387e+01 4.07311371e+01 2.84342065e+01 | 1.87384387e+01 4.07311371e+01 2.84342065e+01 20 8.25129301e+01 1.54055862e+02 -1.17935052e+02 | 8.25129301e+01 1.54055862e+02 -1.17935052e+02 21 2.30004477e+02 -3.26346290e+02 -1.76116337e+02 | 2.30004477e+02 -3.26346290e+02 -1.76116337e+02 22 -1.84257517e+03 -6.57984836e+02 -3.20206983e+03 | -1.84257517e+03 -6.57984836e+02 -3.20206983e+03 23 5.68405631e+02 9.70841001e+02 2.58458128e+03 | 5.68405631e+02 9.70841001e+02 2.58458128e+03 24 -2.49009912e+02 -1.08061445e+02 -3.51640517e+02 | -2.49009912e+02 -1.08061445e+02 -3.51640517e+02 25 2.51894452e+02 7.60492837e+01 3.38574076e+02 | 2.51894452e+02 7.60492837e+01 3.38574076e+02 26 -1.17774477e+01 -7.28433940e+00 -5.97716889e+00 | -1.17774477e+01 -7.28433940e+00 -5.97716889e+00 27 9.50405897e+00 5.64729565e+00 9.34508169e+00 | 9.50405897e+00 5.64729565e+00 9.34508169e+00 28 -1.57851416e+02 8.80867078e+01 -2.05280007e+01 | -1.57851416e+02 8.80867078e+01 -2.05280007e+01 29 1.32311088e+02 1.03753076e+02 1.55218492e+02 | 1.32311088e+02 1.03753076e+02 1.55218492e+02 30 -3.02398327e+01 1.78813729e+01 -5.41047979e+01 | -3.02398327e+01 1.78813729e+01 -5.41047979e+01 31 5.41575512e+01 8.40196999e+01 -4.16452855e+01 | 5.41575512e+01 8.40196999e+01 -4.16452855e+01 32 -4.78702435e+01 -1.14624662e+02 -1.28042796e+02 | -4.78702435e+01 -1.14624662e+02 -1.28042796e+02 33 1.74866572e+03 -1.57073736e+03 -1.87815324e+03 | 1.74866572e+03 -1.57073736e+03 -1.87815324e+03 34 -1.68039418e+02 -3.38020000e+02 -1.89828807e+02 | -1.68039418e+02 -3.38020000e+02 -1.89828807e+02 35 -1.36581294e+04 2.50741620e+04 -2.86556192e+04 | -1.36581294e+04 2.50741620e+04 -2.86556192e+04 36 -4.53484363e-01 -4.42928426e+01 -4.67491983e+01 | -4.53484363e-01 -4.42928426e+01 -4.67491983e+01 37 -7.24256536e+01 -5.39386054e+01 1.78487910e+02 | -7.24256536e+01 -5.39386054e+01 1.78487910e+02 38 -1.77327162e+03 1.61300075e+03 1.93253503e+03 | -1.77327162e+03 1.61300075e+03 1.93253503e+03 39 -2.09812954e+02 -2.87843399e+01 2.64755858e+02 | -2.09812954e+02 -2.87843399e+01 2.64755858e+02 40 -1.16808676e+04 -2.74192590e+04 -1.34158083e+04 | -1.16808676e+04 -2.74192590e+04 -1.34158083e+04 41 1.19786403e+04 2.72470591e+04 1.37535387e+04 | 1.19786403e+04 2.72470591e+04 1.37535387e+04 42 3.95666370e+03 3.45399565e+02 5.53773310e+03 | 3.95666370e+03 3.45399565e+02 5.53773310e+03 43 4.02243293e+02 -1.35552779e+02 -2.34751967e+02 | 4.02243293e+02 -1.35552779e+02 -2.34751967e+02 44 -4.46320848e+02 -9.15232694e+02 -1.43947664e+03 | -4.46320848e+02 -9.15232694e+02 -1.43947664e+03 45 4.56018481e+02 9.08597436e+02 1.44276556e+03 | 4.56018481e+02 9.08597436e+02 1.44276556e+03 46 1.40598124e+04 -2.47827370e+04 2.88217679e+04 | 1.40598124e+04 -2.47827370e+04 2.88217679e+04 47 -3.47411383e+00 4.52525112e+00 -2.39612380e+00 | -3.47411383e+00 4.52525112e+00 -2.39612380e+00 48 -1.72483052e+01 -4.22521099e-01 -8.70249087e+00 | -1.72483052e+01 -4.22521099e-01 -8.70249087e+00 49 4.70405808e+01 -4.29826845e+01 -9.42422632e+01 | 4.70405808e+01 -4.29826845e+01 -9.42422632e+01 50 9.89642402e+02 -9.99696758e+00 8.34168973e+02 | 9.89642402e+02 -9.99696758e+00 8.34168973e+02 51 -1.79399557e+04 1.27626714e+04 -1.94278470e+04 | -1.79399557e+04 1.27626714e+04 -1.94278470e+04 52 3.45339627e+02 1.52871908e+01 -1.51375932e+02 | 3.45339627e+02 1.52871908e+01 -1.51375932e+02 53 -6.42088627e+00 -2.00043786e+01 1.30463742e+01 | -6.42088627e+00 -2.00043786e+01 1.30463742e+01 54 -1.48768352e+04 -1.71667351e+04 -1.00382953e+04 | -1.48768352e+04 -1.71667351e+04 -1.00382953e+04 55 1.47625272e+04 1.73178553e+04 1.01012358e+04 | 1.47625272e+04 1.73178553e+04 1.01012358e+04 56 -1.44733870e+03 -1.39676273e+03 -7.16792675e+02 | -1.44733870e+03 -1.39676273e+03 -7.16792675e+02 57 -1.03272912e+04 -9.70567951e+03 1.19109712e+04 | -1.03272912e+04 -9.70567951e+03 1.19109712e+04 58 1.11868152e+04 1.21119267e+04 -1.15787270e+04 | 1.11868152e+04 1.21119267e+04 -1.15787270e+04 59 2.66585451e+01 3.28471795e+01 1.41708593e+01 | 2.66585451e+01 3.28471795e+01 1.41708593e+01 60 1.47410371e+02 -8.98255910e+02 7.35758224e+02 | 1.47410371e+02 -8.98255910e+02 7.35758224e+02 61 -2.43038995e+00 -3.79633741e-01 -3.19996470e+00 | -2.43038995e+00 -3.79633741e-01 -3.19996470e+00 62 1.73963527e+04 -1.31061596e+04 1.89544335e+04 | 1.73963527e+04 -1.31061596e+04 1.89544335e+04 63 5.61030987e+02 3.66110579e+02 4.76090272e+02 | 5.61030987e+02 3.66110579e+02 4.76090272e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [23, 22, 33, 12, 24, 56, 15, 28, 14, 58, 43, 19, 3, 18, 8, 6, 30, 42, 13, 11, 45, 38, 1, 0, 4, 48, 59, 50, 7, 32, 16, 60, 29, 2, 52, 47, 37, 36, 21, 46, 54, 63, 17, 10, 55, 20, 39, 35, 25, 61, 27, 53, 34, 51, 40, 44, 5, 62, 9, 26, 31, 49, 57, 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)) = 206621513.198 V(r_1,...,r_N) = 206621513.198 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.20947567e+03 -1.32535262e+04 -1.46600031e+04 | -1.20947567e+03 -1.32535262e+04 -1.46600031e+04 1 5.24084775e+07 -6.66357267e+07 -6.54677864e+07 | 5.24084775e+07 -6.66357267e+07 -6.54677864e+07 2 -6.56825435e+05 7.87595979e+04 -2.48056840e+05 | -6.56825435e+05 7.87595979e+04 -2.48056840e+05 3 5.92940758e+05 -2.09193698e+05 2.58611093e+05 | 5.92940758e+05 -2.09193698e+05 2.58611093e+05 4 -8.06168650e+05 -8.04348056e+05 -1.12559139e+06 | -8.06168650e+05 -8.04348056e+05 -1.12559139e+06 5 8.41051829e+05 7.67432360e+05 1.07000406e+06 | 8.41051829e+05 7.67432360e+05 1.07000406e+06 6 -5.24079568e+07 6.66486167e+07 6.54814603e+07 | -5.24079568e+07 6.66486167e+07 6.54814603e+07 7 -1.50454629e+03 -1.65779809e+04 -1.48887353e+04 | -1.50454629e+03 -1.65779809e+04 -1.48887353e+04 8 -4.58073636e+06 -4.80389064e+06 -5.05013910e+06 | -4.58073636e+06 -4.80389064e+06 -5.05013910e+06 9 4.48409286e+06 4.22331318e+06 4.50645341e+06 | 4.48409286e+06 4.22331318e+06 4.50645341e+06 10 -8.86649639e+07 -5.22743562e+07 -4.51296323e+07 | -8.86649639e+07 -5.22743562e+07 -4.51296323e+07 11 8.86659205e+07 5.22744993e+07 4.51288217e+07 | 8.86659205e+07 5.22744993e+07 4.51288217e+07 12 -8.49625483e+03 -9.88781472e+03 -4.29858948e+03 | -8.49625483e+03 -9.88781472e+03 -4.29858948e+03 13 1.28601352e+04 5.72994472e+03 6.35283068e+03 | 1.28601352e+04 5.72994472e+03 6.35283068e+03 14 7.75181810e+04 5.24488683e+05 5.11654542e+05 | 7.75181810e+04 5.24488683e+05 5.11654542e+05 15 -2.29194423e+08 -2.43333959e+08 1.15398386e+08 | -2.29194423e+08 -2.43333959e+08 1.15398386e+08 16 -5.10557028e+04 -1.71983744e+04 -5.65355753e+04 | -5.10557028e+04 -1.71983744e+04 -5.65355753e+04 17 2.98366568e+04 1.41024825e+04 4.33068937e+04 | 2.98366568e+04 1.41024825e+04 4.33068937e+04 18 8.70880336e+03 9.50425475e+03 -1.51745085e+04 | 8.70880336e+03 9.50425475e+03 -1.51745085e+04 19 -7.44067909e+04 2.77946945e+04 -4.50072022e+04 | -7.44067909e+04 2.77946945e+04 -4.50072022e+04 20 -2.70406454e+04 -2.56496068e+04 1.44431312e+04 | -2.70406454e+04 -2.56496068e+04 1.44431312e+04 21 2.67956225e+04 1.70181212e+04 2.61854564e+04 | 2.67956225e+04 1.70181212e+04 2.61854564e+04 22 -1.02128203e+07 -1.15491683e+07 -7.29359695e+05 | -1.02128203e+07 -1.15491683e+07 -7.29359695e+05 23 1.02090529e+07 1.15520109e+07 7.25537820e+05 | 1.02090529e+07 1.15520109e+07 7.25537820e+05 24 5.97329978e+04 1.29988579e+05 -1.81364472e+04 | 5.97329978e+04 1.29988579e+05 -1.81364472e+04 25 -1.74921663e+05 1.75061242e+05 -1.47213617e+05 | -1.74921663e+05 1.75061242e+05 -1.47213617e+05 26 -1.26819476e+04 -1.19728817e+04 -2.72408127e+04 | -1.26819476e+04 -1.19728817e+04 -2.72408127e+04 27 1.31531584e+04 1.20328175e+04 2.66095019e+04 | 1.31531584e+04 1.20328175e+04 2.66095019e+04 28 2.29333191e+08 2.43060779e+08 -1.15405429e+08 | 2.29333191e+08 2.43060779e+08 -1.15405429e+08 29 9.16410360e+04 1.45012768e+05 7.94295455e+04 | 9.16410360e+04 1.45012768e+05 7.94295455e+04 30 6.47091987e+04 -2.26296822e+04 3.73990941e+04 | 6.47091987e+04 -2.26296822e+04 3.73990941e+04 31 -1.37136709e+05 4.83792526e+04 -1.62780575e+05 | -1.37136709e+05 4.83792526e+04 -1.62780575e+05 32 -3.34225303e+05 -2.66469646e+05 -1.42053902e+06 | -3.34225303e+05 -2.66469646e+05 -1.42053902e+06 33 3.56202921e+05 1.84287496e+05 1.36446610e+06 | 3.56202921e+05 1.84287496e+05 1.36446610e+06 34 -2.99999867e+04 3.07968229e+04 5.36095905e+04 | -2.99999867e+04 3.07968229e+04 5.36095905e+04 35 -6.07789771e+03 6.18369792e+03 -8.87761348e+03 | -6.07789771e+03 6.18369792e+03 -8.87761348e+03 36 3.59755780e+03 -6.26143872e+03 5.24043382e+03 | 3.59755780e+03 -6.26143872e+03 5.24043382e+03 37 -3.88540808e+05 -6.08575656e+05 9.46356446e+04 | -3.88540808e+05 -6.08575656e+05 9.46356446e+04 38 -5.55369220e+06 -3.69604384e+06 -1.98190307e+06 | -5.55369220e+06 -3.69604384e+06 -1.98190307e+06 39 5.51872836e+06 3.77838860e+06 2.03593805e+06 | 5.51872836e+06 3.77838860e+06 2.03593805e+06 40 1.03185485e+04 -3.14770936e+04 -5.30906094e+04 | 1.03185485e+04 -3.14770936e+04 -5.30906094e+04 41 1.48951033e+04 1.30807050e+04 1.05724836e+04 | 1.48951033e+04 1.30807050e+04 1.05724836e+04 42 1.90478159e+04 -2.68593309e+04 4.12538811e+03 | 1.90478159e+04 -2.68593309e+04 4.12538811e+03 43 2.36335968e+04 -1.53021009e+04 -3.19357662e+04 | 2.36335968e+04 -1.53021009e+04 -3.19357662e+04 44 3.05939374e+03 -4.39847690e+03 6.81046009e+02 | 3.05939374e+03 -4.39847690e+03 6.81046009e+02 45 1.15266641e+03 1.41244389e+03 1.08388422e+03 | 1.15266641e+03 1.41244389e+03 1.08388422e+03 46 -1.11868466e+09 -8.76663621e+08 -1.04050431e+09 | -1.11868466e+09 -8.76663621e+08 -1.04050431e+09 47 1.11905017e+09 8.77285061e+08 1.04046577e+09 | 1.11905017e+09 8.77285061e+08 1.04046577e+09 48 -1.22003754e+07 -6.62138910e+07 -1.78374113e+07 | -1.22003754e+07 -6.62138910e+07 -1.78374113e+07 49 1.02135257e+07 6.47987001e+07 1.91377024e+07 | 1.02135257e+07 6.47987001e+07 1.91377024e+07 50 1.97632227e+06 1.42976606e+06 -1.28635342e+06 | 1.97632227e+06 1.42976606e+06 -1.28635342e+06 51 -1.71989319e+06 -1.62958024e+04 -1.72780645e+06 | -1.71989319e+06 -1.62958024e+04 -1.72780645e+06 52 -9.94461792e+06 -2.34485064e+07 -6.54016684e+07 | -9.94461792e+06 -2.34485064e+07 -6.54016684e+07 53 9.94443821e+06 2.34491034e+07 6.54025778e+07 | 9.94443821e+06 2.34491034e+07 6.54025778e+07 54 -3.22486660e+06 -2.65473564e+06 -3.65724852e+06 | -3.22486660e+06 -2.65473564e+06 -3.65724852e+06 55 3.22412384e+06 2.65594265e+06 3.65880248e+06 | 3.22412384e+06 2.65594265e+06 3.65880248e+06 56 -3.38751338e+04 1.56540111e+04 7.46133520e+04 | -3.38751338e+04 1.56540111e+04 7.46133520e+04 57 1.98077752e+03 2.00931186e+03 8.95981648e+02 | 1.98077752e+03 2.00931186e+03 8.95981648e+02 58 1.32578015e+05 -3.91943214e+04 1.45223986e+05 | 1.32578015e+05 -3.91943214e+04 1.45223986e+05 59 1.28323176e+04 8.28697306e+03 3.18007328e+04 | 1.28323176e+04 8.28697306e+03 3.18007328e+04 60 -3.12924031e+04 2.23535743e+03 1.94616967e+04 | -3.12924031e+04 2.23535743e+03 1.94616967e+04 61 1.38195148e+04 1.26744670e+04 1.61357147e+04 | 1.38195148e+04 1.26744670e+04 1.61357147e+04 62 1.71858796e+06 2.74244371e+04 1.72560088e+06 | 1.71858796e+06 2.74244371e+04 1.72560088e+06 63 5.76477611e+03 3.91288097e+03 9.47815644e+03 | 5.76477611e+03 3.91288097e+03 9.47815644e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Po (Configuration in file "config-Po.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [23, 42, 48, 55, 36, 16, 20, 44, 24, 26, 52, 53, 39, 62, 59, 17, 5, 15, 58, 41, 6, 33, 49, 0, 8, 34, 9, 37, 32, 46, 43, 38, 28, 21, 25, 47, 4, 27, 31, 12, 45, 19, 1, 30, 7, 40, 29, 35, 2, 22, 54, 57, 10, 11, 50, 3, 63, 51, 18, 14, 61, 60, 13, 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)) = 96302.4538685 V(r_1,...,r_N) = 96302.4538685 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.05825168e+00 -5.06613776e+00 -3.03338198e+00 | -6.05825168e+00 -5.06613776e+00 -3.03338198e+00 1 1.86850044e+02 -5.34954399e+02 -1.12930737e+02 | 1.86850044e+02 -5.34954399e+02 -1.12930737e+02 2 -2.01090169e+03 -7.81047979e+03 -1.72371535e+04 | -2.01090169e+03 -7.81047979e+03 -1.72371535e+04 3 2.11465835e+04 -2.16908690e+04 -1.24634642e+04 | 2.11465835e+04 -2.16908690e+04 -1.24634642e+04 4 -4.18256037e+02 -5.09014621e+02 -2.20030084e+02 | -4.18256037e+02 -5.09014621e+02 -2.20030084e+02 5 -1.01936876e+05 -5.95995995e+04 1.15330084e+05 | -1.01936876e+05 -5.95995995e+04 1.15330084e+05 6 -2.03784207e+04 -4.48178492e+04 -4.37462112e+04 | -2.03784207e+04 -4.48178492e+04 -4.37462112e+04 7 1.96277593e+04 4.48286701e+04 4.32279813e+04 | 1.96277593e+04 4.48286701e+04 4.32279813e+04 8 -9.14277982e+02 -2.99596587e+03 -2.33631956e+03 | -9.14277982e+02 -2.99596587e+03 -2.33631956e+03 9 1.14942803e+03 2.55203908e+03 1.78714631e+03 | 1.14942803e+03 2.55203908e+03 1.78714631e+03 10 -7.61284261e+01 -3.56074321e+01 -3.92649552e+01 | -7.61284261e+01 -3.56074321e+01 -3.92649552e+01 11 6.75045281e+01 3.77626611e+01 4.82152198e+01 | 6.75045281e+01 3.77626611e+01 4.82152198e+01 12 -2.95262588e+01 -1.69338997e+01 1.35616526e+00 | -2.95262588e+01 -1.69338997e+01 1.35616526e+00 13 3.32016094e+01 1.84051431e+01 3.15006811e+00 | 3.32016094e+01 1.84051431e+01 3.15006811e+00 14 1.02083464e+05 6.05477196e+04 -1.14571191e+05 | 1.02083464e+05 6.05477196e+04 -1.14571191e+05 15 -2.37790658e+01 2.36065327e+02 -1.46052466e+03 | -2.37790658e+01 2.36065327e+02 -1.46052466e+03 16 -5.42127092e+00 -5.87888965e+00 3.33000842e+00 | -5.42127092e+00 -5.87888965e+00 3.33000842e+00 17 -3.44690851e+02 -4.17805138e+03 5.04952193e+02 | -3.44690851e+02 -4.17805138e+03 5.04952193e+02 18 2.87121784e+02 4.15008183e+03 -5.55018084e+02 | 2.87121784e+02 4.15008183e+03 -5.55018084e+02 19 -7.13949035e+03 3.53206912e+03 -8.82482898e+03 | -7.13949035e+03 3.53206912e+03 -8.82482898e+03 20 -1.87056057e+04 2.97418336e+04 2.94931439e+04 | -1.87056057e+04 2.97418336e+04 2.94931439e+04 21 4.88729900e+03 -8.29355182e+03 -7.60967015e+03 | 4.88729900e+03 -8.29355182e+03 -7.60967015e+03 22 4.66495216e+00 -2.76345812e+00 7.71423042e-02 | 4.66495216e+00 -2.76345812e+00 7.71423042e-02 23 -1.31105383e+03 1.89541201e+03 -2.02241201e+03 | -1.31105383e+03 1.89541201e+03 -2.02241201e+03 24 -1.22295816e+00 -2.20816810e+00 6.26406309e+00 | -1.22295816e+00 -2.20816810e+00 6.26406309e+00 25 -3.20545947e+03 -7.79610320e+02 2.10489061e+03 | -3.20545947e+03 -7.79610320e+02 2.10489061e+03 26 2.47527930e+03 -2.09645148e+01 -2.43836612e+03 | 2.47527930e+03 -2.09645148e+01 -2.43836612e+03 27 7.27053176e+02 8.53932432e+02 3.01467993e+02 | 7.27053176e+02 8.53932432e+02 3.01467993e+02 28 -2.20933035e+02 8.54621928e+02 -3.59144106e+02 | -2.20933035e+02 8.54621928e+02 -3.59144106e+02 29 1.16488545e+03 -4.20090398e+03 -3.73007600e+03 | 1.16488545e+03 -4.20090398e+03 -3.73007600e+03 30 7.51309460e+03 -3.16512145e+03 8.55463403e+03 | 7.51309460e+03 -3.16512145e+03 8.55463403e+03 31 3.78278895e+01 2.79675338e+01 3.34361494e+01 | 3.78278895e+01 2.79675338e+01 3.34361494e+01 32 -4.35473270e+03 -2.18113736e+04 -1.83870877e+04 | -4.35473270e+03 -2.18113736e+04 -1.83870877e+04 33 4.36244775e+03 2.18182379e+04 1.83869456e+04 | 4.36244775e+03 2.18182379e+04 1.83869456e+04 34 2.58984069e+01 -5.47415873e+01 -2.72682000e+01 | 2.58984069e+01 -5.47415873e+01 -2.72682000e+01 35 -3.60265874e+03 2.97065063e+03 -8.74312901e+02 | -3.60265874e+03 2.97065063e+03 -8.74312901e+02 36 -2.90089033e+03 -1.03683085e+04 2.24761747e+03 | -2.90089033e+03 -1.03683085e+04 2.24761747e+03 37 2.70724758e+03 1.01969150e+04 -2.09016135e+03 | 2.70724758e+03 1.01969150e+04 -2.09016135e+03 38 -5.74720065e+02 -2.40989581e+02 -5.69701443e+02 | -5.74720065e+02 -2.40989581e+02 -5.69701443e+02 39 4.94574901e+02 1.43467654e+02 6.78024811e+02 | 4.94574901e+02 1.43467654e+02 6.78024811e+02 40 -3.90471218e+04 -1.30980172e+05 -8.86453844e+04 | -3.90471218e+04 -1.30980172e+05 -8.86453844e+04 41 4.01433000e+04 1.28585436e+05 8.67237904e+04 | 4.01433000e+04 1.28585436e+05 8.67237904e+04 42 4.17976925e+02 -1.01504297e+03 1.74641365e+03 | 4.17976925e+02 -1.01504297e+03 1.74641365e+03 43 -3.49006469e+00 -8.59109103e+00 9.14219974e+00 | -3.49006469e+00 -8.59109103e+00 9.14219974e+00 44 -3.33608799e+04 -2.60789614e+04 -3.33295506e+04 | -3.33608799e+04 -2.60789614e+04 -3.33295506e+04 45 3.33561055e+04 2.60823718e+04 3.33250255e+04 | 3.33561055e+04 2.60823718e+04 3.33250255e+04 46 2.62693728e+03 -5.56561932e+02 2.75683974e+03 | 2.62693728e+03 -5.56561932e+02 2.75683974e+03 47 -4.44030964e+01 -2.41664882e+01 2.50631218e+01 | -4.44030964e+01 -2.41664882e+01 2.50631218e+01 48 1.01114693e+02 3.49192727e+02 8.47516674e+02 | 1.01114693e+02 3.49192727e+02 8.47516674e+02 49 1.14258828e+05 -1.25762940e+05 -1.19543525e+05 | 1.14258828e+05 -1.25762940e+05 -1.19543525e+05 50 -4.01988538e+03 5.96346232e+03 9.85819165e+03 | -4.01988538e+03 5.96346232e+03 9.85819165e+03 51 -6.35897618e+02 7.84128449e+02 -7.22406102e+02 | -6.35897618e+02 7.84128449e+02 -7.22406102e+02 52 5.73024318e+01 7.75365699e+01 -8.33773957e+01 | 5.73024318e+01 7.75365699e+01 -8.33773957e+01 53 -4.17363290e+01 -8.31740023e+00 3.43988291e+01 | -4.17363290e+01 -8.31740023e+00 3.43988291e+01 54 -1.24155335e+05 1.18662343e+05 1.01384218e+05 | -1.24155335e+05 1.18662343e+05 1.01384218e+05 55 9.86521741e+03 7.15110650e+03 1.81345257e+04 | 9.86521741e+03 7.15110650e+03 1.81345257e+04 56 -1.08312888e+03 -8.77240495e+02 -1.09705705e+03 | -1.08312888e+03 -8.77240495e+02 -1.09705705e+03 57 1.08497008e+03 7.92011490e+02 9.89705081e+02 | 1.08497008e+03 7.92011490e+02 9.89705081e+02 58 -1.21256075e+03 4.11527925e+03 3.63296203e+03 | -1.21256075e+03 4.11527925e+03 3.63296203e+03 59 4.62862055e+01 8.68124824e+01 9.15971212e+01 | 4.62862055e+01 8.68124824e+01 9.15971212e+01 60 -4.98665832e+03 -8.95683779e+02 -6.08941170e+03 | -4.98665832e+03 -8.95683779e+02 -6.08941170e+03 61 5.07838914e+03 8.94249397e+02 6.11640577e+03 | 5.07838914e+03 8.94249397e+02 6.11640577e+03 62 7.29021742e+02 -6.01931898e+02 7.96980362e+02 | 7.29021742e+02 -6.01931898e+02 7.96980362e+02 63 4.56566606e+00 6.35561486e-01 3.38901855e+00 | 4.56566606e+00 6.35561486e-01 3.38901855e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [42, 22, 10, 34, 53, 54, 40, 11, 46, 49, 2, 7, 19, 23, 41, 55, 30, 20, 51, 12, 17, 29, 1, 13, 47, 37, 43, 39, 59, 21, 16, 48, 58, 62, 3, 44, 63, 25, 56, 27, 6, 14, 0, 26, 35, 61, 8, 24, 31, 9, 52, 18, 50, 4, 5, 15, 38, 60, 32, 28, 57, 45, 33, 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)) = 30779307.6644 V(r_1,...,r_N) = 30779307.6644 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 -1.09951246e+07 -2.29447329e+07 -4.84033620e+06 | -1.09951246e+07 -2.29447329e+07 -4.84033620e+06 1 1.09984279e+07 2.29369778e+07 4.83383616e+06 | 1.09984279e+07 2.29369778e+07 4.83383616e+06 2 -5.68197345e+03 -5.05761104e+03 -6.52701726e+03 | -5.68197345e+03 -5.05761104e+03 -6.52701726e+03 3 -1.00925589e+05 -7.59647942e+04 7.01249457e+04 | -1.00925589e+05 -7.59647942e+04 7.01249457e+04 4 -3.98067092e+02 -5.56002432e+02 -3.04211545e+02 | -3.98067092e+02 -5.56002432e+02 -3.04211545e+02 5 -3.71734181e+05 -5.11656232e+05 5.91694569e+05 | -3.71734181e+05 -5.11656232e+05 5.91694569e+05 6 -5.65227711e+03 5.46290432e+03 5.21194865e+03 | -5.65227711e+03 5.46290432e+03 5.21194865e+03 7 -3.55757460e+07 -1.79536701e+07 2.48640371e+07 | -3.55757460e+07 -1.79536701e+07 2.48640371e+07 8 -2.59402051e+04 -5.12128403e+04 -2.39403587e+04 | -2.59402051e+04 -5.12128403e+04 -2.39403587e+04 9 2.29473329e+04 4.59864256e+04 2.35194980e+04 | 2.29473329e+04 4.59864256e+04 2.35194980e+04 10 -3.36483752e+06 -2.16211397e+06 -3.69341298e+06 | -3.36483752e+06 -2.16211397e+06 -3.69341298e+06 11 3.37099090e+06 2.16325080e+06 3.69111067e+06 | 3.37099090e+06 2.16325080e+06 3.69111067e+06 12 -5.25276516e+05 -2.75065118e+05 -3.85306095e+05 | -5.25276516e+05 -2.75065118e+05 -3.85306095e+05 13 5.25576635e+05 2.74497691e+05 3.85237885e+05 | 5.25576635e+05 2.74497691e+05 3.85237885e+05 14 3.52156831e+05 4.80465113e+05 -6.12039124e+05 | 3.52156831e+05 4.80465113e+05 -6.12039124e+05 15 -1.38455150e+04 6.47439821e+03 -9.93620389e+03 | -1.38455150e+04 6.47439821e+03 -9.93620389e+03 16 -2.54427259e+03 -1.05388675e+03 -3.07803425e+03 | -2.54427259e+03 -1.05388675e+03 -3.07803425e+03 17 -6.43420146e+04 6.27607038e+04 -7.71224996e+04 | -6.43420146e+04 6.27607038e+04 -7.71224996e+04 18 -1.22335657e+03 -2.14470478e+03 -1.84167005e+03 | -1.22335657e+03 -2.14470478e+03 -1.84167005e+03 19 1.06317577e+03 3.11670958e+03 7.00059921e+02 | 1.06317577e+03 3.11670958e+03 7.00059921e+02 20 3.56452121e+07 1.78926616e+07 -2.47858788e+07 | 3.56452121e+07 1.78926616e+07 -2.47858788e+07 21 -1.11113841e+08 3.82614858e+07 5.36917329e+07 | -1.11113841e+08 3.82614858e+07 5.36917329e+07 22 -2.86606152e+06 -4.79476698e+06 -1.81192874e+06 | -2.86606152e+06 -4.79476698e+06 -1.81192874e+06 23 2.77511642e+06 4.84939998e+06 1.75631337e+06 | 2.77511642e+06 4.84939998e+06 1.75631337e+06 24 -2.16983937e+06 -9.73601325e+05 -1.29972412e+06 | -2.16983937e+06 -9.73601325e+05 -1.29972412e+06 25 2.26790179e+06 1.06299368e+06 1.22082033e+06 | 2.26790179e+06 1.06299368e+06 1.22082033e+06 26 -5.07332750e+06 -4.87787958e+06 -4.51363990e+06 | -5.07332750e+06 -4.87787958e+06 -4.51363990e+06 27 5.07389280e+06 4.87880016e+06 4.51335089e+06 | 5.07389280e+06 4.87880016e+06 4.51335089e+06 28 -3.58567656e+07 -2.40650087e+07 -3.64649546e+07 | -3.58567656e+07 -2.40650087e+07 -3.64649546e+07 29 3.58941614e+07 2.40814136e+07 3.64564731e+07 | 3.58941614e+07 2.40814136e+07 3.64564731e+07 30 1.10719910e+08 -3.88826434e+07 -5.41001590e+07 | 1.10719910e+08 -3.88826434e+07 -5.41001590e+07 31 4.14341062e+05 6.14372077e+05 3.94949822e+05 | 4.14341062e+05 6.14372077e+05 3.94949822e+05 32 -1.19876967e+02 -1.66278436e+02 -8.37549438e+01 | -1.19876967e+02 -1.66278436e+02 -8.37549438e+01 33 -1.25995528e+06 -6.48720651e+05 9.63053046e+05 | -1.25995528e+06 -6.48720651e+05 9.63053046e+05 34 1.26010059e+06 6.45919751e+05 -9.64108937e+05 | 1.26010059e+06 6.45919751e+05 -9.64108937e+05 35 -6.47650656e+04 -1.15538994e+05 4.91038359e+04 | -6.47650656e+04 -1.15538994e+05 4.91038359e+04 36 -8.15813520e+02 -3.20796771e+03 -1.06609150e+03 | -8.15813520e+02 -3.20796771e+03 -1.06609150e+03 37 -3.05443784e+07 -6.31852080e+06 1.26661747e+07 | -3.05443784e+07 -6.31852080e+06 1.26661747e+07 38 -4.85063316e+03 -8.88026978e+03 -2.55298850e+03 | -4.85063316e+03 -8.88026978e+03 -2.55298850e+03 39 2.70022870e+03 8.93060733e+03 5.95647805e+03 | 2.70022870e+03 8.93060733e+03 5.95647805e+03 40 -2.39430383e+02 -4.42396861e+03 1.71828517e+03 | -2.39430383e+02 -4.42396861e+03 1.71828517e+03 41 -1.05303180e+05 2.01497773e+05 -1.53133076e+05 | -1.05303180e+05 2.01497773e+05 -1.53133076e+05 42 1.68591676e+04 -2.95330957e+04 1.69370260e+03 | 1.68591676e+04 -2.95330957e+04 1.69370260e+03 43 1.91715669e+04 7.59508794e+03 1.01486742e+04 | 1.91715669e+04 7.59508794e+03 1.01486742e+04 44 1.05626932e+05 -2.09560094e+05 1.42958947e+05 | 1.05626932e+05 -2.09560094e+05 1.42958947e+05 45 8.20126148e+03 5.62666390e+03 5.10649200e+03 | 8.20126148e+03 5.62666390e+03 5.10649200e+03 46 3.05294664e+07 6.29878134e+06 -1.26688559e+07 | 3.05294664e+07 6.29878134e+06 -1.26688559e+07 47 -1.29127749e+04 1.35057042e+04 3.50380600e+04 | -1.29127749e+04 1.35057042e+04 3.50380600e+04 48 -3.81803401e+03 -1.74686361e+03 -2.50380565e+02 | -3.81803401e+03 -1.74686361e+03 -2.50380565e+02 49 4.47203669e+04 -2.68830125e+04 -4.48214182e+04 | 4.47203669e+04 -2.68830125e+04 -4.48214182e+04 50 8.39332074e+04 -2.86943065e+04 4.51151705e+04 | 8.39332074e+04 -2.86943065e+04 4.51151705e+04 51 -1.15348974e+02 4.39492863e+03 -2.11041144e+03 | -1.15348974e+02 4.39492863e+03 -2.11041144e+03 52 -5.46526498e+04 2.03438178e+04 4.84644417e+04 | -5.46526498e+04 2.03438178e+04 4.84644417e+04 53 -3.98614448e+05 -3.05458140e+05 3.01401977e+05 | -3.98614448e+05 -3.05458140e+05 3.01401977e+05 54 -7.12290126e+04 6.57547342e+03 6.13416992e+04 | -7.12290126e+04 6.57547342e+03 6.13416992e+04 55 6.42904771e+03 7.65943563e+03 9.34852870e+03 | 6.42904771e+03 7.65943563e+03 9.34852870e+03 56 1.03203166e+05 1.07521075e+05 -7.49210665e+04 | 1.03203166e+05 1.07521075e+05 -7.49210665e+04 57 -9.02610375e+03 -7.35221919e+03 1.01498412e+04 | -9.02610375e+03 -7.35221919e+03 1.01498412e+04 58 3.59101443e+03 2.37622123e+04 -1.13558299e+04 | 3.59101443e+03 2.37622123e+04 -1.13558299e+04 59 -3.77510035e+03 7.72694394e+04 -8.63170833e+04 | -3.77510035e+03 7.72694394e+04 -8.63170833e+04 60 1.03210321e+04 8.79204902e+03 -9.54880128e+03 | 1.03210321e+04 8.79204902e+03 -9.54880128e+03 61 8.75428467e+03 -7.43756135e+04 9.03390614e+04 | 8.75428467e+03 -7.43756135e+04 9.03390614e+04 62 4.02621290e+05 3.01247085e+05 -2.97335207e+05 | 4.02621290e+05 3.01247085e+05 -2.97335207e+05 63 2.80780504e+02 6.48615328e+02 3.64431822e+02 | 2.80780504e+02 6.48615328e+02 3.64431822e+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 = [3, 28, 61, 0, 34, 18, 20, 25, 40, 58, 13, 55, 45, 10, 62, 56, 57, 24, 5, 30, 6, 49, 53, 50, 17, 7, 32, 47, 1, 60, 19, 42, 26, 46, 4, 54, 41, 63, 44, 43, 8, 36, 31, 39, 38, 12, 33, 27, 52, 21, 23, 59, 48, 22, 35, 11, 15, 16, 9, 51, 29, 2, 14, 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)) = 45364.1430781 V(r_1,...,r_N) = 45364.1430781 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.77323070e+03 -6.66003992e+03 -8.14627041e+03 | -8.77323070e+03 -6.66003992e+03 -8.14627041e+03 1 4.99141802e+03 1.28799318e+04 1.06069937e+03 | 4.99141802e+03 1.28799318e+04 1.06069937e+03 2 2.17234938e+02 8.41665938e+02 -8.41225295e+02 | 2.17234938e+02 8.41665938e+02 -8.41225295e+02 3 1.40276606e+04 -2.01843728e+04 -1.58164579e+04 | 1.40276606e+04 -2.01843728e+04 -1.58164579e+04 4 3.39184257e+03 -7.42510257e+03 7.53278189e+03 | 3.39184257e+03 -7.42510257e+03 7.53278189e+03 5 5.41853307e+02 -6.75482200e+01 -4.76424245e+01 | 5.41853307e+02 -6.75482200e+01 -4.76424245e+01 6 -1.41388460e+02 8.52176402e+01 5.84245108e+01 | -1.41388460e+02 8.52176402e+01 5.84245108e+01 7 2.13726354e+03 -3.63079588e+03 -4.38070280e+03 | 2.13726354e+03 -3.63079588e+03 -4.38070280e+03 8 -3.22006587e+00 7.22488732e+00 9.63073198e+00 | -3.22006587e+00 7.22488732e+00 9.63073198e+00 9 -9.65634554e+03 9.35199963e+03 -7.40308683e+03 | -9.65634554e+03 9.35199963e+03 -7.40308683e+03 10 4.42273389e+03 4.73492440e+03 -6.58633382e+03 | 4.42273389e+03 4.73492440e+03 -6.58633382e+03 11 4.93624091e+01 5.26000520e+01 3.52273622e+01 | 4.93624091e+01 5.26000520e+01 3.52273622e+01 12 5.95090834e+03 -1.47993845e+04 1.32245418e+04 | 5.95090834e+03 -1.47993845e+04 1.32245418e+04 13 1.80488023e+02 -4.17437567e+01 -7.84191996e+01 | 1.80488023e+02 -4.17437567e+01 -7.84191996e+01 14 -7.91708991e+02 6.51399050e+02 6.85067918e+02 | -7.91708991e+02 6.51399050e+02 6.85067918e+02 15 -6.08067757e+03 1.29819391e+04 -8.94194692e+03 | -6.08067757e+03 1.29819391e+04 -8.94194692e+03 16 -1.74142236e+01 -3.74115702e+01 -2.43798836e+00 | -1.74142236e+01 -3.74115702e+01 -2.43798836e+00 17 -3.76873268e+03 -4.56956769e+03 3.73258134e+02 | -3.76873268e+03 -4.56956769e+03 3.73258134e+02 18 3.29523566e+03 3.90026707e+03 -8.31267139e+02 | 3.29523566e+03 3.90026707e+03 -8.31267139e+02 19 4.86527861e+02 6.99490383e+02 4.59666944e+02 | 4.86527861e+02 6.99490383e+02 4.59666944e+02 20 -2.70726225e+04 3.42666817e+03 3.89352321e+03 | -2.70726225e+04 3.42666817e+03 3.89352321e+03 21 1.25216321e+04 1.63307852e+04 1.23489925e+04 | 1.25216321e+04 1.63307852e+04 1.23489925e+04 22 -7.86280686e+01 -5.73602237e+01 -5.80047285e+01 | -7.86280686e+01 -5.73602237e+01 -5.80047285e+01 23 4.91179806e+01 1.02852478e+02 2.89363168e+00 | 4.91179806e+01 1.02852478e+02 2.89363168e+00 24 2.24963276e+02 7.57343850e+01 -2.08252815e+02 | 2.24963276e+02 7.57343850e+01 -2.08252815e+02 25 -5.51582478e+02 -2.52785821e+02 2.50096076e+02 | -5.51582478e+02 -2.52785821e+02 2.50096076e+02 26 -1.93760765e+03 -2.92231436e+03 -1.62984986e+03 | -1.93760765e+03 -2.92231436e+03 -1.62984986e+03 27 2.23410099e+03 3.34292277e+03 1.04039629e+03 | 2.23410099e+03 3.34292277e+03 1.04039629e+03 28 -2.67622909e+02 -2.67740400e+03 -2.41383009e+03 | -2.67622909e+02 -2.67740400e+03 -2.41383009e+03 29 1.47500688e+03 1.76360253e+03 1.85872650e+03 | 1.47500688e+03 1.76360253e+03 1.85872650e+03 30 -3.19189167e+03 -1.55618349e+03 -3.07541624e+03 | -3.19189167e+03 -1.55618349e+03 -3.07541624e+03 31 3.40096036e+03 1.96170991e+03 2.87817300e+03 | 3.40096036e+03 1.96170991e+03 2.87817300e+03 32 -1.77866272e+04 -7.96895186e+03 -1.53201939e+04 | -1.77866272e+04 -7.96895186e+03 -1.53201939e+04 33 1.70816194e+04 8.51659641e+03 1.46774102e+04 | 1.70816194e+04 8.51659641e+03 1.46774102e+04 34 -3.91425073e+02 4.49649336e+02 3.33467424e+02 | -3.91425073e+02 4.49649336e+02 3.33467424e+02 35 -9.93789661e+02 -5.40570911e+02 6.39885449e+02 | -9.93789661e+02 -5.40570911e+02 6.39885449e+02 36 7.14601159e+02 -5.53213196e+02 6.32387413e+02 | 7.14601159e+02 -5.53213196e+02 6.32387413e+02 37 -1.48466694e+01 -4.14120815e+00 1.12615126e+01 | -1.48466694e+01 -4.14120815e+00 1.12615126e+01 38 -6.92352572e+03 -8.65829321e+03 -5.05955642e+03 | -6.92352572e+03 -8.65829321e+03 -5.05955642e+03 39 3.61373657e+03 5.42732761e+03 7.04930195e+03 | 3.61373657e+03 5.42732761e+03 7.04930195e+03 40 1.74849272e+02 -1.32583390e+02 4.02303510e+01 | 1.74849272e+02 -1.32583390e+02 4.02303510e+01 41 -3.43639152e+02 -9.90897883e+03 -1.98600515e+03 | -3.43639152e+02 -9.90897883e+03 -1.98600515e+03 42 1.12461153e+04 -8.77955821e+03 3.40318984e+03 | 1.12461153e+04 -8.77955821e+03 3.40318984e+03 43 -8.20071104e+00 8.23240592e+00 1.74533848e+00 | -8.20071104e+00 8.23240592e+00 1.74533848e+00 44 -1.35158776e+03 -7.69948316e+02 -2.12754081e+03 | -1.35158776e+03 -7.69948316e+02 -2.12754081e+03 45 1.35717912e+03 7.71234157e+02 2.13319826e+03 | 1.35717912e+03 7.71234157e+02 2.13319826e+03 46 -4.34399119e+03 5.24664002e+03 7.64758660e+03 | -4.34399119e+03 5.24664002e+03 7.64758660e+03 47 6.85967499e+00 3.55281480e+00 1.73431065e+01 | 6.85967499e+00 3.55281480e+00 1.73431065e+01 48 -2.34848520e+04 -1.57782438e+04 -2.68443458e+04 | -2.34848520e+04 -1.57782438e+04 -2.68443458e+04 49 2.14909756e+04 1.91927909e+04 3.09646048e+04 | 2.14909756e+04 1.91927909e+04 3.09646048e+04 50 -4.46201861e+02 -4.58964391e+02 -3.17466664e+02 | -4.46201861e+02 -4.58964391e+02 -3.17466664e+02 51 4.79882076e+02 4.03516739e+02 3.79781047e+02 | 4.79882076e+02 4.03516739e+02 3.79781047e+02 52 -4.37753940e+04 -2.51632056e+04 -1.48680959e+04 | -4.37753940e+04 -2.51632056e+04 -1.48680959e+04 53 4.71286043e+04 2.83899567e+04 1.29169041e+04 | 4.71286043e+04 2.83899567e+04 1.29169041e+04 54 -1.77495640e+02 2.57625621e+02 1.95991597e+02 | -1.77495640e+02 2.57625621e+02 1.95991597e+02 55 9.93364051e-01 -3.43505040e+00 -4.25213869e+00 | 9.93364051e-01 -3.43505040e+00 -4.25213869e+00 56 3.52621932e+02 1.09809055e+03 -6.65115006e+02 | 3.52621932e+02 1.09809055e+03 -6.65115006e+02 57 -5.22422831e+03 -8.47742170e+03 7.15171090e+03 | -5.22422831e+03 -8.47742170e+03 7.15171090e+03 58 4.19319178e+03 8.73067784e+03 -6.52083139e+03 | 4.19319178e+03 8.73067784e+03 -6.52083139e+03 59 1.83887313e+02 2.95132552e+02 1.22311070e+02 | 1.83887313e+02 2.95132552e+02 1.22311070e+02 60 -3.48525667e+03 -1.68207594e+03 -4.88358239e+02 | -3.48525667e+03 -1.68207594e+03 -4.88358239e+02 61 3.52202720e+03 1.68687719e+03 5.40856394e+02 | 3.52202720e+03 1.68687719e+03 5.40856394e+02 62 1.00333192e+03 -1.90376307e+04 -1.52601836e+04 | 1.00333192e+03 -1.90376307e+04 -1.52601836e+04 63 -1.06505150e+03 1.91303951e+04 1.53518222e+04 | -1.06505150e+03 1.91303951e+04 1.53518222e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [7, 58, 63, 51, 55, 52, 32, 0, 39, 50, 41, 54, 21, 14, 13, 44, 33, 60, 24, 62, 42, 12, 45, 30, 18, 48, 37, 57, 53, 61, 23, 59, 6, 16, 35, 34, 40, 26, 49, 8, 36, 10, 20, 56, 15, 22, 47, 46, 25, 38, 9, 3, 5, 28, 11, 4, 43, 27, 1, 31, 17, 29, 19, 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)) = 315417.761357 V(r_1,...,r_N) = 315417.761357 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.32088488e+01 -1.37435605e+01 -1.68403874e+01 | -1.32088488e+01 -1.37435605e+01 -1.68403874e+01 1 -1.30840243e+02 2.86375021e+02 -1.13149681e+02 | -1.30840243e+02 2.86375021e+02 -1.13149681e+02 2 -7.68789068e+04 -2.21010837e+05 -2.39536085e+05 | -7.68789068e+04 -2.21010837e+05 -2.39536085e+05 3 7.66384386e+04 2.20549455e+05 2.39314462e+05 | 7.66384386e+04 2.20549455e+05 2.39314462e+05 4 -5.14799924e+01 -6.15159794e+02 4.04910262e+02 | -5.14799924e+01 -6.15159794e+02 4.04910262e+02 5 6.71347225e+05 -2.76082511e+05 -1.76974692e+05 | 6.71347225e+05 -2.76082511e+05 -1.76974692e+05 6 -7.15211132e+02 -4.17290608e+02 -6.26966054e+02 | -7.15211132e+02 -4.17290608e+02 -6.26966054e+02 7 1.52921635e+03 -7.96524802e+02 -7.43815050e+02 | 1.52921635e+03 -7.96524802e+02 -7.43815050e+02 8 -1.44069827e+02 -1.48187975e+02 -1.83282060e+02 | -1.44069827e+02 -1.48187975e+02 -1.83282060e+02 9 -1.38122355e+05 7.56103306e+04 -8.81971294e+04 | -1.38122355e+05 7.56103306e+04 -8.81971294e+04 10 -2.22408294e+02 -8.32526607e+02 -1.36872518e+03 | -2.22408294e+02 -8.32526607e+02 -1.36872518e+03 11 4.06912360e+03 -1.19699070e+03 -2.61929792e+03 | 4.06912360e+03 -1.19699070e+03 -2.61929792e+03 12 1.83374540e+05 -1.43696011e+05 5.81911034e+04 | 1.83374540e+05 -1.43696011e+05 5.81911034e+04 13 5.43073091e+01 -1.90008960e+01 1.68177671e+01 | 5.43073091e+01 -1.90008960e+01 1.68177671e+01 14 -4.51719761e+04 6.76695650e+04 3.04488766e+04 | -4.51719761e+04 6.76695650e+04 3.04488766e+04 15 -5.11229549e+04 -7.52383833e+03 6.27649353e+04 | -5.11229549e+04 -7.52383833e+03 6.27649353e+04 16 -8.37470844e-01 8.17205787e-01 -4.41747394e+00 | -8.37470844e-01 8.17205787e-01 -4.41747394e+00 17 2.77865552e+05 -8.59396168e+04 -7.47989070e+04 | 2.77865552e+05 -8.59396168e+04 -7.47989070e+04 18 -2.91018462e+01 -1.30759932e+02 -5.35973227e+02 | -2.91018462e+01 -1.30759932e+02 -5.35973227e+02 19 1.12373537e+02 2.98103086e+02 2.27923688e+02 | 1.12373537e+02 2.98103086e+02 2.27923688e+02 20 -4.14737986e+03 -4.24898299e+03 -8.06877847e+03 | -4.14737986e+03 -4.24898299e+03 -8.06877847e+03 21 -3.91353177e+03 4.12609345e+03 -2.19871139e+03 | -3.91353177e+03 4.12609345e+03 -2.19871139e+03 22 -2.79224907e+05 8.78012127e+04 7.36933957e+04 | -2.79224907e+05 8.78012127e+04 7.36933957e+04 23 8.91153030e+01 6.45962801e+02 4.17476815e+02 | 8.91153030e+01 6.45962801e+02 4.17476815e+02 24 -3.05169511e+02 3.63042977e+02 -1.26913039e+03 | -3.05169511e+02 3.63042977e+02 -1.26913039e+03 25 3.19885312e+03 -3.97841187e+03 -2.83753814e+03 | 3.19885312e+03 -3.97841187e+03 -2.83753814e+03 26 -3.40697016e+02 -5.72609411e+02 -1.02303005e+03 | -3.40697016e+02 -5.72609411e+02 -1.02303005e+03 27 4.88084920e+02 7.56140200e+02 8.94825901e+02 | 4.88084920e+02 7.56140200e+02 8.94825901e+02 28 3.78370980e+04 2.47556878e+04 -7.32828678e+04 | 3.78370980e+04 2.47556878e+04 -7.32828678e+04 29 1.83085491e+03 -2.52533056e+03 -2.45442394e+03 | 1.83085491e+03 -2.52533056e+03 -2.45442394e+03 30 -2.53408036e+03 4.01359461e+03 3.56971170e+03 | -2.53408036e+03 4.01359461e+03 3.56971170e+03 31 -3.21435391e+02 3.10613146e+02 3.89483887e+01 | -3.21435391e+02 3.10613146e+02 3.89483887e+01 32 -6.44642164e+02 -3.35273189e+02 -2.39092310e+02 | -6.44642164e+02 -3.35273189e+02 -2.39092310e+02 33 -4.51510496e+02 9.30650258e+02 -4.00094681e+01 | -4.51510496e+02 9.30650258e+02 -4.00094681e+01 34 -6.71019288e+05 2.76279792e+05 1.76741803e+05 | -6.71019288e+05 2.76279792e+05 1.76741803e+05 35 1.39083994e+04 -2.95572259e+04 -2.75256612e+04 | 1.39083994e+04 -2.95572259e+04 -2.75256612e+04 36 8.09643189e+02 -1.00244028e+03 6.63052612e+02 | 8.09643189e+02 -1.00244028e+03 6.63052612e+02 37 -1.19700717e+05 -5.67385973e+04 1.87232011e+05 | -1.19700717e+05 -5.67385973e+04 1.87232011e+05 38 -2.62554107e+01 -9.34849730e+00 2.17815535e+00 | -2.62554107e+01 -9.34849730e+00 2.17815535e+00 39 -2.51824197e+04 -4.15336969e+04 1.42108064e+04 | -2.51824197e+04 -4.15336969e+04 1.42108064e+04 40 1.84292912e+02 -4.41595850e+02 1.12494937e+02 | 1.84292912e+02 -4.41595850e+02 1.12494937e+02 41 -4.73531294e+03 -4.66869191e+03 3.79878824e+03 | -4.73531294e+03 -4.66869191e+03 3.79878824e+03 42 1.24223408e+04 -1.16607151e+04 9.17534799e+03 | 1.24223408e+04 -1.16607151e+04 9.17534799e+03 43 2.45009954e+03 1.81085441e+03 3.33821051e+02 | 2.45009954e+03 1.81085441e+03 3.33821051e+02 44 1.65391495e+02 -7.61684796e+02 4.65725564e+02 | 1.65391495e+02 -7.61684796e+02 4.65725564e+02 45 2.34984338e+01 1.84361726e+01 1.15553950e+01 | 2.34984338e+01 1.84361726e+01 1.15553950e+01 46 1.19551892e+05 5.67898480e+04 -1.86998286e+05 | 1.19551892e+05 5.67898480e+04 -1.86998286e+05 47 -1.05273486e+02 -9.84371473e+01 1.19790620e+02 | -1.05273486e+02 -9.84371473e+01 1.19790620e+02 48 -1.73040533e+03 1.39422592e+03 1.56410216e+03 | -1.73040533e+03 1.39422592e+03 1.56410216e+03 49 -2.90480445e+03 -1.50731312e+03 1.83263124e+03 | -2.90480445e+03 -1.50731312e+03 1.83263124e+03 50 1.73142194e+03 2.43221860e+03 -3.88984827e+03 | 1.73142194e+03 2.43221860e+03 -3.88984827e+03 51 -4.19739514e+02 3.08275364e+02 -1.90735622e+02 | -4.19739514e+02 3.08275364e+02 -1.90735622e+02 52 1.06962459e+04 6.71618464e+04 1.77502055e+04 | 1.06962459e+04 6.71618464e+04 1.77502055e+04 53 -5.38331671e+02 1.45628300e+01 1.09567324e+03 | -5.38331671e+02 1.45628300e+01 1.09567324e+03 54 -4.40757490e+03 -2.56926321e+03 -3.48828628e+03 | -4.40757490e+03 -2.56926321e+03 -3.48828628e+03 55 3.25508144e+03 3.58024441e+03 3.73138977e+03 | 3.25508144e+03 3.58024441e+03 3.73138977e+03 56 1.16957413e+04 -2.98878547e+02 8.20877620e+03 | 1.16957413e+04 -2.98878547e+02 8.20877620e+03 57 -1.85664414e+04 -2.17179921e+04 1.19891570e+04 | -1.85664414e+04 -2.17179921e+04 1.19891570e+04 58 4.73346819e+03 1.47354217e+04 -2.01536946e+04 | 4.73346819e+03 1.47354217e+04 -2.01536946e+04 59 1.26368854e+04 9.57553463e+03 8.98639469e+03 | 1.26368854e+04 9.57553463e+03 8.98639469e+03 60 -1.31746091e+05 -8.56843063e+04 -1.82340674e+05 | -1.31746091e+05 -8.56843063e+04 -1.82340674e+05 61 1.32119601e+05 8.54728817e+04 1.83101607e+05 | 1.32119601e+05 8.54728817e+04 1.83101607e+05 62 -6.20178632e+02 -8.27668307e+03 -4.76975686e+03 | -6.20178632e+02 -8.27668307e+03 -4.76975686e+03 63 1.37075262e+03 8.91869101e+03 5.37910527e+03 | 1.37075262e+03 8.91869101e+03 5.37910527e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ra (Configuration in file "config-Ra.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [62, 11, 41, 59, 49, 56, 38, 17, 29, 25, 26, 1, 44, 46, 53, 30, 37, 7, 55, 42, 40, 28, 36, 61, 27, 9, 10, 24, 21, 8, 15, 48, 51, 52, 57, 50, 22, 16, 6, 43, 20, 2, 19, 39, 12, 60, 13, 54, 31, 4, 35, 32, 33, 14, 47, 18, 5, 34, 63, 3, 45, 23, 0, 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)) = 71986532.3483 V(r_1,...,r_N) = 71986532.3483 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.76957835e+03 -2.36128050e+03 -1.43816136e+03 | -1.76957835e+03 -2.36128050e+03 -1.43816136e+03 1 -4.45917024e+07 -3.03388601e+07 2.29844552e+07 | -4.45917024e+07 -3.03388601e+07 2.29844552e+07 2 4.45902913e+07 3.03297644e+07 -2.29960425e+07 | 4.45902913e+07 3.03297644e+07 -2.29960425e+07 3 1.33954973e+08 -8.19640742e+07 -9.92089720e+07 | 1.33954973e+08 -8.19640742e+07 -9.92089720e+07 4 -3.13111150e+05 -4.55720819e+05 -3.95875905e+05 | -3.13111150e+05 -4.55720819e+05 -3.95875905e+05 5 -4.67044790e+06 -2.38426996e+06 5.20468144e+06 | -4.67044790e+06 -2.38426996e+06 5.20468144e+06 6 -1.14267521e+08 -5.87433850e+07 -4.01496818e+07 | -1.14267521e+08 -5.87433850e+07 -4.01496818e+07 7 1.14149581e+08 5.86527747e+07 4.01913681e+07 | 1.14149581e+08 5.86527747e+07 4.01913681e+07 8 -7.31230228e+04 -9.51753063e+04 -1.76258974e+04 | -7.31230228e+04 -9.51753063e+04 -1.76258974e+04 9 -1.12032454e+08 -1.53107443e+08 2.00444909e+08 | -1.12032454e+08 -1.53107443e+08 2.00444909e+08 10 1.12030804e+08 1.53105247e+08 -2.00478988e+08 | 1.12030804e+08 1.53105247e+08 -2.00478988e+08 11 8.77845024e+04 7.66317587e+04 1.82538084e+03 | 8.77845024e+04 7.66317587e+04 1.82538084e+03 12 5.73787698e+02 -1.24929466e+03 4.78475126e+02 | 5.73787698e+02 -1.24929466e+03 4.78475126e+02 13 4.21950423e+03 -1.99933424e+03 -2.25942123e+03 | 4.21950423e+03 -1.99933424e+03 -2.25942123e+03 14 4.96878288e+06 2.83667304e+06 -4.81370937e+06 | 4.96878288e+06 2.83667304e+06 -4.81370937e+06 15 -1.25444186e+06 3.99233671e+05 -1.19515504e+06 | -1.25444186e+06 3.99233671e+05 -1.19515504e+06 16 -8.14041788e+02 -3.52565702e+02 -6.09421702e+02 | -8.14041788e+02 -3.52565702e+02 -6.09421702e+02 17 -1.97009836e+04 -6.57540853e+04 4.39086193e+04 | -1.97009836e+04 -6.57540853e+04 4.39086193e+04 18 3.03116737e+04 6.71670900e+04 -9.51465529e+04 | 3.03116737e+04 6.71670900e+04 -9.51465529e+04 19 -1.22982817e+04 2.77582894e+04 1.88532243e+03 | -1.22982817e+04 2.77582894e+04 1.88532243e+03 20 -1.33852404e+08 8.20460064e+07 9.91508201e+07 | -1.33852404e+08 8.20460064e+07 9.91508201e+07 21 -4.75808078e+05 -3.71415457e+05 1.87717582e+05 | -4.75808078e+05 -3.71415457e+05 1.87717582e+05 22 -2.41221619e+05 -4.65480451e+05 -4.75033059e+05 | -2.41221619e+05 -4.65480451e+05 -4.75033059e+05 23 -5.51535843e+05 9.31925722e+05 3.70882527e+04 | -5.51535843e+05 9.31925722e+05 3.70882527e+04 24 -2.76502122e+03 2.23295237e+03 -2.48284260e+03 | -2.76502122e+03 2.23295237e+03 -2.48284260e+03 25 1.40713203e+06 -1.87364320e+06 -3.25283872e+06 | 1.40713203e+06 -1.87364320e+06 -3.25283872e+06 26 -3.66621974e+04 -4.01308568e+04 -5.76345929e+04 | -3.66621974e+04 -4.01308568e+04 -5.76345929e+04 27 4.09263124e+04 4.13629793e+04 5.43910937e+04 | 4.09263124e+04 4.13629793e+04 5.43910937e+04 28 -1.91009054e+04 -8.85762904e+04 -6.75807945e+04 | -1.91009054e+04 -8.85762904e+04 -6.75807945e+04 29 1.05328317e+05 1.33967448e+05 5.50598632e+04 | 1.05328317e+05 1.33967448e+05 5.50598632e+04 30 -9.15628946e+05 2.21284259e+06 3.07323351e+06 | -9.15628946e+05 2.21284259e+06 3.07323351e+06 31 -2.19580429e+05 4.56074066e+05 -2.84932456e+05 | -2.19580429e+05 4.56074066e+05 -2.84932456e+05 32 -4.06639395e+06 -2.16717028e+06 -5.12822604e+06 | -4.06639395e+06 -2.16717028e+06 -5.12822604e+06 33 4.07943791e+06 2.13236858e+06 5.10235121e+06 | 4.07943791e+06 2.13236858e+06 5.10235121e+06 34 1.91673219e+04 -6.56644028e+03 2.57399605e+04 | 1.91673219e+04 -6.56644028e+03 2.57399605e+04 35 -7.51532313e+05 -1.25439236e+06 7.47448524e+05 | -7.51532313e+05 -1.25439236e+06 7.47448524e+05 36 6.11851010e+03 -8.88097686e+03 9.71169406e+03 | 6.11851010e+03 -8.88097686e+03 9.71169406e+03 37 -9.00703623e+04 -1.15907525e+05 1.21022669e+05 | -9.00703623e+04 -1.15907525e+05 1.21022669e+05 38 -2.93203650e+04 3.04466276e+04 1.88695107e+04 | -2.93203650e+04 3.04466276e+04 1.88695107e+04 39 -8.46366130e+03 -2.12538052e+04 3.37586716e+04 | -8.46366130e+03 -2.12538052e+04 3.37586716e+04 40 1.20115851e+03 -7.17129667e+03 2.83791081e+03 | 1.20115851e+03 -7.17129667e+03 2.83791081e+03 41 -7.54168863e+06 4.39798221e+06 -1.61816106e+06 | -7.54168863e+06 4.39798221e+06 -1.61816106e+06 42 1.17876587e+06 -4.50699284e+05 1.22899420e+06 | 1.17876587e+06 -4.50699284e+05 1.22899420e+06 43 1.62576239e+04 4.71174768e+03 4.87454446e+03 | 1.62576239e+04 4.71174768e+03 4.87454446e+03 44 7.55816134e+06 -4.42008646e+06 1.59480748e+06 | 7.55816134e+06 -4.42008646e+06 1.59480748e+06 45 4.59503979e+03 2.62289930e+03 7.62650714e+03 | 4.59503979e+03 2.62289930e+03 7.62650714e+03 46 -2.65203006e+05 -1.56268257e+05 -4.39705271e+05 | -2.65203006e+05 -1.56268257e+05 -4.39705271e+05 47 3.41522036e+05 2.88200287e+05 3.49558991e+05 | 3.41522036e+05 2.88200287e+05 3.49558991e+05 48 -4.35359735e+03 6.13729469e+03 3.40333026e+02 | -4.35359735e+03 6.13729469e+03 3.40333026e+02 49 1.19515275e+06 -9.51691018e+05 -1.18223957e+06 | 1.19515275e+06 -9.51691018e+05 -1.18223957e+06 50 9.54117244e+05 -3.29339543e+05 1.47298509e+05 | 9.54117244e+05 -3.29339543e+05 1.47298509e+05 51 -3.55289348e+04 3.92277444e+04 -3.70291019e+04 | -3.55289348e+04 3.92277444e+04 -3.70291019e+04 52 -9.92323182e+02 1.59841226e+04 -3.67557476e+04 | -9.92323182e+02 1.59841226e+04 -3.67557476e+04 53 -1.70838274e+03 -7.63907054e+03 1.66391656e+04 | -1.70838274e+03 -7.63907054e+03 1.66391656e+04 54 -1.42353956e+06 8.13045934e+05 1.46380664e+06 | -1.42353956e+06 8.13045934e+05 1.46380664e+06 55 3.09281958e+04 1.58406177e+04 3.21938800e+04 | 3.09281958e+04 1.58406177e+04 3.21938800e+04 56 5.28130230e+05 9.89750468e+05 -1.02599457e+06 | 5.28130230e+05 9.89750468e+05 -1.02599457e+06 57 2.18560409e+05 2.57403598e+05 2.41288845e+05 | 2.18560409e+05 2.57403598e+05 2.41288845e+05 58 1.81136541e+05 -4.39019122e+05 2.72974384e+05 | 1.81136541e+05 -4.39019122e+05 2.72974384e+05 59 4.06830726e+04 1.94842008e+04 3.00867327e+04 | 4.06830726e+04 1.94842008e+04 3.00867327e+04 60 -8.60036383e+05 -4.77486448e+05 -1.02368676e+06 | -8.60036383e+05 -4.77486448e+05 -1.02368676e+06 61 8.81465400e+05 4.69365565e+05 1.04654316e+06 | 8.81465400e+05 4.69365565e+05 1.04654316e+06 62 -1.15720999e+07 -1.50286925e+07 -2.89331862e+07 | -1.15720999e+07 -1.50286925e+07 -2.89331862e+07 63 1.15969131e+07 1.50399209e+07 2.89903949e+07 | 1.15969131e+07 1.50399209e+07 2.89903949e+07 ------------------------------------------------------------------------------------------------------------------------- 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 = [11, 39, 24, 10, 32, 31, 42, 36, 9, 8, 3, 0, 27, 20, 41, 34, 50, 51, 44, 53, 13, 22, 21, 59, 2, 30, 28, 12, 26, 61, 25, 5, 4, 54, 15, 63, 7, 57, 58, 1, 43, 14, 6, 40, 18, 52, 56, 62, 55, 60, 16, 17, 45, 19, 33, 48, 46, 37, 38, 23, 49, 29, 47, 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)) = 15032953.8654 V(r_1,...,r_N) = 15032953.8654 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.38844955e+04 -9.31977824e+04 -3.39245541e+04 | -3.38844955e+04 -9.31977824e+04 -3.39245541e+04 1 -3.70656179e+06 -3.19441835e+06 2.47200936e+06 | -3.70656179e+06 -3.19441835e+06 2.47200936e+06 2 3.73942554e+06 3.28758202e+06 -2.43958500e+06 | 3.73942554e+06 3.28758202e+06 -2.43958500e+06 3 -2.41735666e+07 2.20393901e+07 -1.36058633e+07 | -2.41735666e+07 2.20393901e+07 -1.36058633e+07 4 3.09420307e+02 -9.14266645e+02 2.86323696e+02 | 3.09420307e+02 -9.14266645e+02 2.86323696e+02 5 -2.31459490e+05 4.11472945e+05 -2.17846978e+05 | -2.31459490e+05 4.11472945e+05 -2.17846978e+05 6 -6.72428644e+05 -1.14521200e+05 -4.30195464e+05 | -6.72428644e+05 -1.14521200e+05 -4.30195464e+05 7 6.54920449e+05 2.00246906e+05 3.58946114e+05 | 6.54920449e+05 2.00246906e+05 3.58946114e+05 8 2.67607228e+00 -7.95223547e+01 -3.54493843e+01 | 2.67607228e+00 -7.95223547e+01 -3.54493843e+01 9 -4.41086255e+06 -9.16927611e+06 5.08440469e+06 | -4.41086255e+06 -9.16927611e+06 5.08440469e+06 10 4.39860464e+06 9.16324278e+06 -5.09337613e+06 | 4.39860464e+06 9.16324278e+06 -5.09337613e+06 11 1.43764261e+04 5.75399755e+03 6.01630327e+03 | 1.43764261e+04 5.75399755e+03 6.01630327e+03 12 -2.61160466e+05 -2.67469064e+05 -5.80061850e+05 | -2.61160466e+05 -2.67469064e+05 -5.80061850e+05 13 2.62120291e+05 2.42109664e+05 5.67082505e+05 | 2.62120291e+05 2.42109664e+05 5.67082505e+05 14 2.41718612e+07 -2.20410935e+07 1.36073722e+07 | 2.41718612e+07 -2.20410935e+07 1.36073722e+07 15 -2.76522315e+05 -8.57826009e+06 2.54791645e+06 | -2.76522315e+05 -8.57826009e+06 2.54791645e+06 16 -1.33885796e+05 -1.22748994e+05 -5.97562689e+04 | -1.33885796e+05 -1.22748994e+05 -5.97562689e+04 17 1.35640386e+05 1.19898233e+05 5.17727363e+04 | 1.35640386e+05 1.19898233e+05 5.17727363e+04 18 -1.01648336e+04 -4.52758380e+03 -1.31598456e+04 | -1.01648336e+04 -4.52758380e+03 -1.31598456e+04 19 -1.53640582e+06 1.39548225e+06 -1.01934057e+06 | -1.53640582e+06 1.39548225e+06 -1.01934057e+06 20 -1.50769486e+03 -2.75376511e+03 -3.74422174e+01 | -1.50769486e+03 -2.75376511e+03 -3.74422174e+01 21 -3.02054094e+03 -2.94292034e+03 4.36957237e+03 | -3.02054094e+03 -2.94292034e+03 4.36957237e+03 22 -1.06155686e+04 -3.52095144e+03 3.32118739e+02 | -1.06155686e+04 -3.52095144e+03 3.32118739e+02 23 -3.19794146e+05 2.30420048e+05 -3.48315025e+05 | -3.19794146e+05 2.30420048e+05 -3.48315025e+05 24 -8.17223567e+03 -3.79171085e+03 -5.81268381e+03 | -8.17223567e+03 -3.79171085e+03 -5.81268381e+03 25 -2.17788170e+05 -8.42108918e+05 1.51902860e+06 | -2.17788170e+05 -8.42108918e+05 1.51902860e+06 26 2.28287424e+05 8.48150788e+05 -1.51923055e+06 | 2.28287424e+05 8.48150788e+05 -1.51923055e+06 27 5.97776270e+02 5.84163054e+02 1.89606602e+02 | 5.97776270e+02 5.84163054e+02 1.89606602e+02 28 2.73746550e+05 8.57858316e+06 -2.54919967e+06 | 2.73746550e+05 8.57858316e+06 -2.54919967e+06 29 1.12724142e+04 -1.16192181e+04 1.49147526e+03 | 1.12724142e+04 -1.16192181e+04 1.49147526e+03 30 1.55088633e+06 -1.38367811e+06 1.02522879e+06 | 1.55088633e+06 -1.38367811e+06 1.02522879e+06 31 -4.09843575e+07 2.26256512e+07 -2.40451370e+07 | -4.09843575e+07 2.26256512e+07 -2.40451370e+07 32 -1.40751320e+04 -4.65746748e+03 -5.78736461e+03 | -1.40751320e+04 -4.65746748e+03 -5.78736461e+03 33 1.61177383e+05 -1.34522522e+07 9.95312895e+06 | 1.61177383e+05 -1.34522522e+07 9.95312895e+06 34 -1.37703244e+05 1.33673435e+07 -9.90251601e+06 | -1.37703244e+05 1.33673435e+07 -9.90251601e+06 35 3.07077678e+03 -6.46817199e+03 2.20545581e+04 | 3.07077678e+03 -6.46817199e+03 2.20545581e+04 36 -1.90221022e+05 -2.12258816e+05 -3.02144614e+05 | -1.90221022e+05 -2.12258816e+05 -3.02144614e+05 37 1.95542665e+05 2.01953032e+05 3.29438452e+05 | 1.95542665e+05 2.01953032e+05 3.29438452e+05 38 -3.95661905e+02 -1.48989922e+02 -3.31072398e+00 | -3.95661905e+02 -1.48989922e+02 -3.31072398e+00 39 -4.29591310e+03 -1.96424042e+03 6.73511506e+03 | -4.29591310e+03 -1.96424042e+03 6.73511506e+03 40 2.30333313e+05 -4.13704376e+05 2.18038839e+05 | 2.30333313e+05 -4.13704376e+05 2.18038839e+05 41 -3.09505755e+03 5.39640816e+01 2.54406541e+03 | -3.09505755e+03 5.39640816e+01 2.54406541e+03 42 7.02948431e+03 1.44037339e+04 5.58643409e+03 | 7.02948431e+03 1.44037339e+04 5.58643409e+03 43 1.34736840e+06 -3.03800209e+06 -3.78076047e+06 | 1.34736840e+06 -3.03800209e+06 -3.78076047e+06 44 5.05241882e+02 -3.03677392e+03 -2.32567849e+02 | 5.05241882e+02 -3.03677392e+03 -2.32567849e+02 45 7.76297898e+02 1.07891364e+03 1.01671655e+03 | 7.76297898e+02 1.07891364e+03 1.01671655e+03 46 6.65617400e+02 -8.55078707e+03 6.54880077e+03 | 6.65617400e+02 -8.55078707e+03 6.54880077e+03 47 -2.40009946e+05 -1.95075733e+05 1.29514545e+05 | -2.40009946e+05 -1.95075733e+05 1.29514545e+05 48 -3.88277310e+03 8.11502720e+03 2.49483383e+03 | -3.88277310e+03 8.11502720e+03 2.49483383e+03 49 -5.31139141e+04 5.65098335e+04 -5.34887036e+04 | -5.31139141e+04 5.65098335e+04 -5.34887036e+04 50 3.18382198e+05 -2.26297831e+05 3.48349243e+05 | 3.18382198e+05 -2.26297831e+05 3.48349243e+05 51 5.30241002e+03 5.33419765e+03 8.02299544e+03 | 5.30241002e+03 5.33419765e+03 8.02299544e+03 52 5.80944066e+04 -6.07975243e+04 4.26531005e+04 | 5.80944066e+04 -6.07975243e+04 4.26531005e+04 53 -5.09778660e+04 -5.54443199e+04 3.47394782e+04 | -5.09778660e+04 -5.54443199e+04 3.47394782e+04 54 -1.11052958e+06 -1.73376847e+06 -1.55797142e+06 | -1.11052958e+06 -1.73376847e+06 -1.55797142e+06 55 1.10574139e+06 1.74016817e+06 1.56345713e+06 | 1.10574139e+06 1.74016817e+06 1.56345713e+06 56 -4.31954492e+03 1.14577407e+04 -3.18735192e+04 | -4.31954492e+03 1.14577407e+04 -3.18735192e+04 57 1.07155028e+02 8.32556359e+02 -4.91097997e+03 | 1.07155028e+02 8.32556359e+02 -4.91097997e+03 58 4.09762900e+07 -2.26120486e+07 2.40465685e+07 | 4.09762900e+07 -2.26120486e+07 2.40465685e+07 59 1.03478278e+02 7.72364386e+01 1.39433122e+02 | 1.03478278e+02 7.72364386e+01 1.39433122e+02 60 -1.10439063e+06 3.23808013e+06 3.65341482e+06 | -1.10439063e+06 3.23808013e+06 3.65341482e+06 61 5.59675215e+03 8.28067919e+03 9.59599512e+03 | 5.59675215e+03 8.28067919e+03 9.59599512e+03 62 4.01197774e+04 4.71421203e+04 -4.15893313e+04 | 4.01197774e+04 4.71421203e+04 -4.15893313e+04 63 1.09106565e+04 1.19994082e+04 1.16672478e+04 | 1.09106565e+04 1.19994082e+04 1.16672478e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [54, 45, 57, 36, 25, 40, 44, 29, 33, 28, 35, 16, 47, 62, 26, 42, 11, 59, 48, 53, 38, 51, 58, 55, 30, 4, 14, 32, 9, 7, 24, 34, 27, 8, 31, 10, 3, 63, 20, 46, 5, 50, 15, 52, 6, 1, 39, 12, 18, 60, 41, 21, 43, 19, 0, 23, 61, 2, 22, 17, 49, 56, 13, 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)) = 1388411.87863 V(r_1,...,r_N) = 1388411.87863 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.36507209e+01 -1.55024266e+01 -2.47343783e+01 | -3.36507209e+01 -1.55024266e+01 -2.47343783e+01 1 -1.83185469e+03 -7.36609938e+02 1.89233512e+03 | -1.83185469e+03 -7.36609938e+02 1.89233512e+03 2 1.83217017e+03 7.42689324e+02 -2.06821120e+03 | 1.83217017e+03 7.42689324e+02 -2.06821120e+03 3 7.01648485e+05 -1.33763747e+06 -4.90226767e+05 | 7.01648485e+05 -1.33763747e+06 -4.90226767e+05 4 -9.37456346e+01 -2.67030969e+02 -5.81773842e+01 | -9.37456346e+01 -2.67030969e+02 -5.81773842e+01 5 -3.34349700e+04 -4.53009940e+04 1.99175746e+04 | -3.34349700e+04 -4.53009940e+04 1.99175746e+04 6 -7.36028615e+05 -5.75818877e+05 -3.44136931e+05 | -7.36028615e+05 -5.75818877e+05 -3.44136931e+05 7 5.73229095e+05 7.09465400e+05 7.82658439e+04 | 5.73229095e+05 7.09465400e+05 7.82658439e+04 8 -3.58450757e+02 -4.81937008e+02 -2.43884992e+02 | -3.58450757e+02 -4.81937008e+02 -2.43884992e+02 9 -1.45311723e+04 -4.39637268e+03 1.39921079e+04 | -1.45311723e+04 -4.39637268e+03 1.39921079e+04 10 1.49198848e+04 4.80463785e+03 -1.38632375e+04 | 1.49198848e+04 4.80463785e+03 -1.38632375e+04 11 1.16376968e+03 -1.26502339e+03 -2.94639877e+02 | 1.16376968e+03 -1.26502339e+03 -2.94639877e+02 12 -4.51793518e+06 -4.59923473e+06 -3.22021263e+06 | -4.51793518e+06 -4.59923473e+06 -3.22021263e+06 13 4.51792782e+06 4.59924330e+06 3.22022433e+06 | 4.51792782e+06 4.59924330e+06 3.22022433e+06 14 -2.33422005e+05 -2.68069944e+05 -2.75432418e+05 | -2.33422005e+05 -2.68069944e+05 -2.75432418e+05 15 2.70860280e+05 3.09174086e+05 2.48134055e+05 | 2.70860280e+05 3.09174086e+05 2.48134055e+05 16 -4.09490212e+02 -3.64540526e+02 -5.44368046e+02 | -4.09490212e+02 -3.64540526e+02 -5.44368046e+02 17 -1.47078013e+04 8.69841662e+03 -3.34669511e+03 | -1.47078013e+04 8.69841662e+03 -3.34669511e+03 18 2.55018249e+02 3.51646220e+02 -1.96462387e+02 | 2.55018249e+02 3.51646220e+02 -1.96462387e+02 19 3.01878832e+04 1.99620157e+05 -3.03052005e+05 | 3.01878832e+04 1.99620157e+05 -3.03052005e+05 20 -6.87595467e+05 1.32842358e+06 4.94494221e+05 | -6.87595467e+05 1.32842358e+06 4.94494221e+05 21 -9.66333438e+02 1.24327503e+03 -1.58320873e+03 | -9.66333438e+02 1.24327503e+03 -1.58320873e+03 22 -8.25952514e+01 2.67565063e+01 -1.86604083e+01 | -8.25952514e+01 2.67565063e+01 -1.86604083e+01 23 -3.62412712e+03 3.58807398e+03 -8.13495977e+03 | -3.62412712e+03 3.58807398e+03 -8.13495977e+03 24 8.80899300e+02 6.22870222e+02 -3.63571352e+02 | 8.80899300e+02 6.22870222e+02 -3.63571352e+02 25 -4.09084840e+04 -1.15262172e+05 6.84331908e+04 | -4.09084840e+04 -1.15262172e+05 6.84331908e+04 26 3.37842235e+04 1.14357071e+05 -7.71829092e+04 | 3.37842235e+04 1.14357071e+05 -7.71829092e+04 27 5.22595314e+03 5.07104689e+03 4.04997603e+03 | 5.22595314e+03 5.07104689e+03 4.04997603e+03 28 4.51065334e+02 -3.12359595e+03 4.43353830e+03 | 4.51065334e+02 -3.12359595e+03 4.43353830e+03 29 1.68216284e+03 -1.99532727e+03 -3.91655815e+02 | 1.68216284e+03 -1.99532727e+03 -3.91655815e+02 30 -3.42626077e+04 -2.00953673e+05 2.96290885e+05 | -3.42626077e+04 -2.00953673e+05 2.96290885e+05 31 4.00582707e+03 1.34478413e+03 6.74110321e+03 | 4.00582707e+03 1.34478413e+03 6.74110321e+03 32 -8.29203048e+02 -1.07164280e+03 -6.56120348e+02 | -8.29203048e+02 -1.07164280e+03 -6.56120348e+02 33 5.58919874e+03 -2.19802165e+04 -2.09287613e+04 | 5.58919874e+03 -2.19802165e+04 -2.09287613e+04 34 1.62561090e+05 -1.33471681e+05 2.65687404e+05 | 1.62561090e+05 -1.33471681e+05 2.65687404e+05 35 -1.40771694e+03 -5.23774879e+02 -2.79868153e+03 | -1.40771694e+03 -5.23774879e+02 -2.79868153e+03 36 1.98484161e+03 -1.70482734e+03 1.96202810e+03 | 1.98484161e+03 -1.70482734e+03 1.96202810e+03 37 -1.62553570e+05 -9.83270498e+05 7.88073789e+05 | -1.62553570e+05 -9.83270498e+05 7.88073789e+05 38 -6.73610249e+03 2.25912534e+04 1.34837809e+04 | -6.73610249e+03 2.25912534e+04 1.34837809e+04 39 -2.02517319e+02 1.94490988e+03 6.37537547e+03 | -2.02517319e+02 1.94490988e+03 6.37537547e+03 40 -5.37536489e+03 -6.15494714e+03 -1.95019459e+03 | -5.37536489e+03 -6.15494714e+03 -1.95019459e+03 41 5.16547698e+03 4.97678630e+03 1.09644339e+03 | 5.16547698e+03 4.97678630e+03 1.09644339e+03 42 4.82856018e+02 6.66298192e+02 9.40941035e+02 | 4.82856018e+02 6.66298192e+02 9.40941035e+02 43 4.30430633e+02 -1.75487437e+02 -1.33337506e+01 | 4.30430633e+02 -1.75487437e+02 -1.33337506e+01 44 1.44605267e+01 -8.83246858e+02 1.16512844e+03 | 1.44605267e+01 -8.83246858e+02 1.16512844e+03 45 3.67235299e+02 2.25387038e+02 1.95103787e+02 | 3.67235299e+02 2.25387038e+02 1.95103787e+02 46 1.51551212e+05 9.67707357e+05 -7.95749212e+05 | 1.51551212e+05 9.67707357e+05 -7.95749212e+05 47 1.23725687e+04 1.56683367e+04 1.09244376e+04 | 1.23725687e+04 1.56683367e+04 1.09244376e+04 48 -9.82179517e+01 -1.32637603e+02 -3.18456560e+01 | -9.82179517e+01 -1.32637603e+02 -3.18456560e+01 49 -1.18621419e+05 -9.75700926e+04 -6.56462268e+03 | -1.18621419e+05 -9.75700926e+04 -6.56462268e+03 50 1.22409178e+05 9.40808848e+04 1.47541272e+04 | 1.22409178e+05 9.40808848e+04 1.47541272e+04 51 -2.05324347e+05 2.30880294e+05 -2.15467723e+04 | -2.05324347e+05 2.30880294e+05 -2.15467723e+04 52 -3.41403557e+03 -5.04832603e+03 -1.24201447e+03 | -3.41403557e+03 -5.04832603e+03 -1.24201447e+03 53 3.34746247e+03 5.01903006e+03 1.25409520e+03 | 3.34746247e+03 5.01903006e+03 1.25409520e+03 54 -6.29526063e+04 -4.52579848e+04 -6.38681714e+04 | -6.29526063e+04 -4.52579848e+04 -6.38681714e+04 55 6.29677360e+04 4.52476372e+04 6.38550228e+04 | 6.29677360e+04 4.52476372e+04 6.38550228e+04 56 -3.53794960e+03 4.66345305e+03 7.56965077e+03 | -3.53794960e+03 4.66345305e+03 7.56965077e+03 57 -2.08026185e+04 2.80244923e+04 -1.69850911e+04 | -2.08026185e+04 2.80244923e+04 -1.69850911e+04 58 -1.58037834e+03 2.10927794e+03 -4.47422872e+01 | -1.58037834e+03 2.10927794e+03 -4.47422872e+01 59 4.21149678e+02 4.62515734e+02 8.12219137e+02 | 4.21149678e+02 4.62515734e+02 8.12219137e+02 60 -5.46935180e+04 -7.96410177e+04 -1.24999716e+05 | -5.46935180e+04 -7.96410177e+04 -1.24999716e+05 61 7.76984619e+04 4.87108602e+04 1.41665134e+05 | 7.76984619e+04 4.87108602e+04 1.41665134e+05 62 1.24662919e+05 -3.18932628e+05 -1.83144520e+05 | 1.24662919e+05 -3.18932628e+05 -1.83144520e+05 63 7.82753043e+04 9.09862471e+04 2.05216081e+05 | 7.82753043e+04 9.09862471e+04 2.05216081e+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 = [63, 13, 29, 12, 60, 49, 28, 56, 40, 24, 50, 34, 3, 1, 27, 59, 57, 45, 19, 18, 42, 51, 62, 48, 9, 44, 58, 14, 6, 2, 61, 32, 31, 54, 11, 52, 55, 39, 46, 37, 8, 43, 20, 41, 25, 17, 38, 53, 23, 5, 10, 21, 35, 47, 33, 36, 7, 16, 26, 15, 4, 30, 22, 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)) = 893348.069714 V(r_1,...,r_N) = 893348.069714 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.32238189e+02 -7.77463857e+02 -7.14944552e+02 | -5.32238189e+02 -7.77463857e+02 -7.14944552e+02 1 2.28395176e+03 -1.78417799e+03 -1.31005050e+03 | 2.28395176e+03 -1.78417799e+03 -1.31005050e+03 2 1.31646119e+01 2.67396309e+01 -2.49540139e+01 | 1.31646119e+01 2.67396309e+01 -2.49540139e+01 3 -5.39868757e+02 4.73696932e+02 1.66564104e+01 | -5.39868757e+02 4.73696932e+02 1.66564104e+01 4 8.50136723e+01 -1.61095131e+02 -3.06921477e+01 | 8.50136723e+01 -1.61095131e+02 -3.06921477e+01 5 -9.14927223e+03 2.09607917e+04 -1.62193892e+04 | -9.14927223e+03 2.09607917e+04 -1.62193892e+04 6 -2.35995017e+05 -2.19910032e+05 -2.88714780e+05 | -2.35995017e+05 -2.19910032e+05 -2.88714780e+05 7 2.35748301e+05 2.16217493e+05 2.87107775e+05 | 2.35748301e+05 2.16217493e+05 2.87107775e+05 8 -1.14457694e+02 -1.37000179e+02 -1.12107951e+02 | -1.14457694e+02 -1.37000179e+02 -1.12107951e+02 9 1.58537406e+05 -1.08087374e+05 -1.19307537e+05 | 1.58537406e+05 -1.08087374e+05 -1.19307537e+05 10 1.72823792e+03 2.49645477e+03 -1.45258337e+03 | 1.72823792e+03 2.49645477e+03 -1.45258337e+03 11 2.60451987e+02 -1.11300322e+02 -1.56181809e+02 | 2.60451987e+02 -1.11300322e+02 -1.56181809e+02 12 -1.40378269e+06 -1.08829905e+06 -1.13965818e+06 | -1.40378269e+06 -1.08829905e+06 -1.13965818e+06 13 1.40395179e+06 1.08810513e+06 1.13962617e+06 | 1.40395179e+06 1.08810513e+06 1.13962617e+06 14 -1.59286167e+05 1.04610448e+05 1.20542202e+05 | -1.59286167e+05 1.04610448e+05 1.20542202e+05 15 -7.33674147e+05 5.01078132e+05 -5.20208532e+05 | -7.33674147e+05 5.01078132e+05 -5.20208532e+05 16 -1.90521983e+05 -1.73844057e+05 -4.36550446e+05 | -1.90521983e+05 -1.73844057e+05 -4.36550446e+05 17 1.90584587e+05 1.73036446e+05 4.35152312e+05 | 1.90584587e+05 1.73036446e+05 4.35152312e+05 18 -7.89209285e+03 -1.48358086e+03 -7.62543168e+03 | -7.89209285e+03 -1.48358086e+03 -7.62543168e+03 19 7.31162727e+03 1.89204374e+03 5.06005644e+03 | 7.31162727e+03 1.89204374e+03 5.06005644e+03 20 -1.53744709e+05 3.61438943e+04 -2.68436059e+05 | -1.53744709e+05 3.61438943e+04 -2.68436059e+05 21 1.40713109e+05 -3.28324082e+04 2.53810764e+05 | 1.40713109e+05 -3.28324082e+04 2.53810764e+05 22 -6.30039271e+02 6.53649655e+02 9.01480728e+02 | -6.30039271e+02 6.53649655e+02 9.01480728e+02 23 -4.82642353e+03 4.76321868e+04 -3.39300055e+04 | -4.82642353e+03 4.76321868e+04 -3.39300055e+04 24 -1.57940035e+03 -2.43531331e+03 -2.23120818e+03 | -1.57940035e+03 -2.43531331e+03 -2.23120818e+03 25 -1.34015243e+04 1.80404320e+04 -1.65612541e+04 | -1.34015243e+04 1.80404320e+04 -1.65612541e+04 26 -3.21501637e+02 -2.15288430e+03 -6.75977128e+02 | -3.21501637e+02 -2.15288430e+03 -6.75977128e+02 27 1.45343091e+03 2.87087861e+03 2.91176684e+02 | 1.45343091e+03 2.87087861e+03 2.91176684e+02 28 1.00487726e+04 -1.66799016e+04 1.60170907e+04 | 1.00487726e+04 -1.66799016e+04 1.60170907e+04 29 3.53884510e+03 8.55796111e+02 3.10170794e+03 | 3.53884510e+03 8.55796111e+02 3.10170794e+03 30 -7.66713199e+03 -2.88796694e+03 6.49399176e+02 | -7.66713199e+03 -2.88796694e+03 6.49399176e+02 31 7.07838397e+03 3.55589101e+03 -5.11736338e+02 | 7.07838397e+03 3.55589101e+03 -5.11736338e+02 32 -2.74873623e+04 -1.72262833e+04 -1.18905446e+04 | -2.74873623e+04 -1.72262833e+04 -1.18905446e+04 33 2.70978893e+04 1.69160712e+04 1.19306060e+04 | 2.70978893e+04 1.69160712e+04 1.19306060e+04 34 -1.17199871e+04 -3.25397694e+04 -4.03250078e+03 | -1.17199871e+04 -3.25397694e+04 -4.03250078e+03 35 7.65613670e+03 2.46677684e+04 4.20008005e+03 | 7.65613670e+03 2.46677684e+04 4.20008005e+03 36 -1.37411688e+04 -1.64271515e+04 -1.21801066e+04 | -1.37411688e+04 -1.64271515e+04 -1.21801066e+04 37 1.25950170e+04 1.20465015e+04 1.61452050e+04 | 1.25950170e+04 1.20465015e+04 1.61452050e+04 38 -1.22260640e+01 6.23011700e+00 -1.48343969e+01 | -1.22260640e+01 6.23011700e+00 -1.48343969e+01 39 1.30988642e+01 1.09734757e+01 8.37001041e+00 | 1.30988642e+01 1.09734757e+01 8.37001041e+00 40 9.40584127e+03 -2.12264376e+04 1.61769896e+04 | 9.40584127e+03 -2.12264376e+04 1.61769896e+04 41 -8.02602775e+02 5.72284502e+02 -3.38245180e+02 | -8.02602775e+02 5.72284502e+02 -3.38245180e+02 42 7.33505776e+05 -5.01045667e+05 5.20406369e+05 | 7.33505776e+05 -5.01045667e+05 5.20406369e+05 43 2.51269155e+06 -1.62496458e+06 -1.66386728e+06 | 2.51269155e+06 -1.62496458e+06 -1.66386728e+06 44 -2.66875398e+03 -8.97292631e+03 -8.58364142e+03 | -2.66875398e+03 -8.97292631e+03 -8.58364142e+03 45 3.52190419e+03 8.39951275e+03 8.95648828e+03 | 3.52190419e+03 8.39951275e+03 8.95648828e+03 46 1.04514751e+03 4.10115520e+03 -3.90458195e+03 | 1.04514751e+03 4.10115520e+03 -3.90458195e+03 47 1.79206051e+02 1.54053055e+02 2.67010169e+02 | 1.79206051e+02 1.54053055e+02 2.67010169e+02 48 -1.64243161e+03 6.22489503e+03 3.66414584e+03 | -1.64243161e+03 6.22489503e+03 3.66414584e+03 49 3.42443079e+04 -3.10852839e+04 -1.42790007e+04 | 3.42443079e+04 -3.10852839e+04 -1.42790007e+04 50 6.05605210e+03 -4.64093533e+04 3.23562572e+04 | 6.05605210e+03 -4.64093533e+04 3.23562572e+04 51 6.45088808e+01 3.84656736e+01 5.71439124e+01 | 6.45088808e+01 3.84656736e+01 5.71439124e+01 52 -8.19299653e+02 1.40158265e+03 1.70065007e+03 | -8.19299653e+02 1.40158265e+03 1.70065007e+03 53 -5.82263031e+01 2.72611938e+01 8.95699497e+01 | -5.82263031e+01 2.72611938e+01 8.95699497e+01 54 -3.59090614e+04 2.98411892e+04 1.54595615e+04 | -3.59090614e+04 2.98411892e+04 1.54595615e+04 55 5.88996474e+02 4.06499314e+02 6.63208294e+02 | 5.88996474e+02 4.06499314e+02 6.63208294e+02 56 1.65990595e+04 3.15150786e+03 1.22266884e+04 | 1.65990595e+04 3.15150786e+03 1.22266884e+04 57 -3.49181703e+02 -1.95968819e+03 9.47917352e+02 | -3.49181703e+02 -1.95968819e+03 9.47917352e+02 58 2.59830254e+03 1.16503278e+03 6.97925543e+02 | 2.59830254e+03 1.16503278e+03 6.97925543e+02 59 3.52374418e+02 7.97495886e+01 2.01226530e+02 | 3.52374418e+02 7.97495886e+01 2.01226530e+02 60 -2.51365027e+06 1.62357078e+06 1.66294063e+06 | -2.51365027e+06 1.62357078e+06 1.66294063e+06 61 1.05037984e+03 1.45098526e+03 8.68948758e+02 | 1.05037984e+03 1.45098526e+03 8.68948758e+02 62 -1.18008507e+03 -2.02901002e+03 -3.50258363e+02 | -1.18008507e+03 -2.02901002e+03 -3.50258363e+02 63 1.09669875e+03 2.58715563e+03 1.63126357e+03 | 1.09669875e+03 2.58715563e+03 1.63126357e+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 = [20, 2, 1, 59, 21, 60, 57, 10, 47, 27, 7, 51, 33, 15, 56, 13, 26, 63, 40, 35, 0, 4, 53, 24, 23, 37, 16, 9, 45, 32, 44, 42, 29, 12, 46, 19, 62, 25, 54, 49, 18, 52, 31, 48, 30, 28, 34, 8, 43, 39, 55, 11, 41, 22, 38, 50, 14, 6, 61, 3, 5, 58, 36, 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)) = 10616.8053846 V(r_1,...,r_N) = 10616.8053846 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.82872382e+00 -3.81085559e+00 -5.94074221e+00 | -1.82872382e+00 -3.81085559e+00 -5.94074221e+00 1 -1.28393121e+02 6.08025345e+01 -1.06598056e+02 | -1.28393121e+02 6.08025345e+01 -1.06598056e+02 2 -5.75551034e+01 -5.13550736e+01 -6.31221137e+01 | -5.75551034e+01 -5.13550736e+01 -6.31221137e+01 3 -1.81795218e+04 -1.98621432e+04 2.12874463e+04 | -1.81795218e+04 -1.98621432e+04 2.12874463e+04 4 7.67705629e+01 -8.46715956e+01 7.04527008e+01 | 7.67705629e+01 -8.46715956e+01 7.04527008e+01 5 -2.36826637e+01 1.28321701e+02 -9.83659767e+00 | -2.36826637e+01 1.28321701e+02 -9.83659767e+00 6 -1.17251230e+02 -9.65094119e+01 -1.36842723e+02 | -1.17251230e+02 -9.65094119e+01 -1.36842723e+02 7 3.24994786e+01 2.04406166e+02 1.01650180e+02 | 3.24994786e+01 2.04406166e+02 1.01650180e+02 8 1.08154440e+00 3.95500019e+00 3.69758517e+00 | 1.08154440e+00 3.95500019e+00 3.69758517e+00 9 4.53206449e+02 -2.39667078e+02 3.46346758e+01 | 4.53206449e+02 -2.39667078e+02 3.46346758e+01 10 -2.54038726e+00 -5.64173555e-01 5.16537196e+00 | -2.54038726e+00 -5.64173555e-01 5.16537196e+00 11 5.97600603e+01 -2.60448220e+01 -2.87836851e+01 | 5.97600603e+01 -2.60448220e+01 -2.87836851e+01 12 -1.77484761e+01 -5.56326036e+01 -6.98044170e+01 | -1.77484761e+01 -5.56326036e+01 -6.98044170e+01 13 1.13375888e+02 -5.88356551e+01 3.41291818e+01 | 1.13375888e+02 -5.88356551e+01 3.41291818e+01 14 -4.75071314e+02 2.81078553e+02 -8.59000563e+01 | -4.75071314e+02 2.81078553e+02 -8.59000563e+01 15 -1.39518030e+03 5.09034041e+02 -6.59337330e+02 | -1.39518030e+03 5.09034041e+02 -6.59337330e+02 16 -2.17509587e+02 -3.06395410e+02 -2.64042004e+02 | -2.17509587e+02 -3.06395410e+02 -2.64042004e+02 17 2.20812579e+02 3.07795600e+02 2.68183302e+02 | 2.20812579e+02 3.07795600e+02 2.68183302e+02 18 -8.97634063e+02 -9.84130507e+02 -1.26515130e+03 | -8.97634063e+02 -9.84130507e+02 -1.26515130e+03 19 8.96209732e+02 9.78634530e+02 1.27017119e+03 | 8.96209732e+02 9.78634530e+02 1.27017119e+03 20 -2.25794999e+00 2.22781117e+01 -2.38361957e+00 | -2.25794999e+00 2.22781117e+01 -2.38361957e+00 21 -2.26701273e+03 4.85708987e+03 -2.75701033e+03 | -2.26701273e+03 4.85708987e+03 -2.75701033e+03 22 -9.33267465e-01 -4.62302543e+00 -2.49825210e+00 | -9.33267465e-01 -4.62302543e+00 -2.49825210e+00 23 -1.73211992e+00 7.83012633e+00 -8.73844524e+00 | -1.73211992e+00 7.83012633e+00 -8.73844524e+00 24 1.82585853e+04 1.99092100e+04 -2.12326071e+04 | 1.82585853e+04 1.99092100e+04 -2.12326071e+04 25 -5.13553929e+03 1.61998006e+04 -1.08226234e+04 | -5.13553929e+03 1.61998006e+04 -1.08226234e+04 26 -1.23401704e+01 -2.51894178e+00 -3.28468370e+01 | -1.23401704e+01 -2.51894178e+00 -3.28468370e+01 27 7.51073552e+00 -4.22577796e+00 3.88961533e+01 | 7.51073552e+00 -4.22577796e+00 3.88961533e+01 28 5.16018287e+03 -1.62217727e+04 1.08125585e+04 | 5.16018287e+03 -1.62217727e+04 1.08125585e+04 29 1.22715931e+00 2.01311769e+00 -1.62882035e-02 | 1.22715931e+00 2.01311769e+00 -1.62882035e-02 30 -8.01169293e+01 4.77521150e+01 1.49150853e+01 | -8.01169293e+01 4.77521150e+01 1.49150853e+01 31 -3.95845327e+00 1.44613320e+00 -4.90707909e+00 | -3.95845327e+00 1.44613320e+00 -4.90707909e+00 32 2.30786588e+00 3.28225699e+00 3.59911801e-01 | 2.30786588e+00 3.28225699e+00 3.59911801e-01 33 2.85868342e+02 -2.35526766e+02 -2.82355802e+02 | 2.85868342e+02 -2.35526766e+02 -2.82355802e+02 34 3.52921895e+01 -1.23677672e+02 -3.49545283e+01 | 3.52921895e+01 -1.23677672e+02 -3.49545283e+01 35 3.92926003e+01 1.85573154e+01 8.20914764e+01 | 3.92926003e+01 1.85573154e+01 8.20914764e+01 36 -5.56077193e+01 -2.09709553e+01 -3.18426289e+01 | -5.56077193e+01 -2.09709553e+01 -3.18426289e+01 37 5.59321295e+01 2.05046902e+01 3.03904761e+01 | 5.59321295e+01 2.05046902e+01 3.03904761e+01 38 -2.80828627e+02 2.36834989e+02 2.81690629e+02 | -2.80828627e+02 2.36834989e+02 2.81690629e+02 39 1.90959254e+00 1.14120497e+00 -4.99748475e+00 | 1.90959254e+00 1.14120497e+00 -4.99748475e+00 40 8.14031108e+01 -1.24635237e+02 1.00662190e+02 | 8.14031108e+01 -1.24635237e+02 1.00662190e+02 41 4.75834241e+03 -3.71434046e+03 -4.18742973e+03 | 4.75834241e+03 -3.71434046e+03 -4.18742973e+03 42 1.32100537e+03 -4.12823701e+02 6.97753926e+02 | 1.32100537e+03 -4.12823701e+02 6.97753926e+02 43 -1.29840372e+00 2.22809537e+00 3.84475519e+00 | -1.29840372e+00 2.22809537e+00 3.84475519e+00 44 1.64043146e+01 -2.77017055e+01 2.85279747e+01 | 1.64043146e+01 -2.77017055e+01 2.85279747e+01 45 -4.29207308e+00 3.28268475e+00 -1.99507286e+00 | -4.29207308e+00 3.28268475e+00 -1.99507286e+00 46 -4.77639889e+03 3.74083464e+03 4.15007048e+03 | -4.77639889e+03 3.74083464e+03 4.15007048e+03 47 9.14270855e+00 -4.25229038e+00 1.26301005e+01 | 9.14270855e+00 -4.25229038e+00 1.26301005e+01 48 -1.31622684e+01 8.77007908e+00 4.07281139e+00 | -1.31622684e+01 8.77007908e+00 4.07281139e+00 49 -2.03984480e+02 -2.94291802e+02 2.74637224e+02 | -2.03984480e+02 -2.94291802e+02 2.74637224e+02 50 -5.66262592e+03 -4.49510089e+03 -4.62879392e+03 | -5.66262592e+03 -4.49510089e+03 -4.62879392e+03 51 5.87612148e+03 4.78079213e+03 4.33658465e+03 | 5.87612148e+03 4.78079213e+03 4.33658465e+03 52 -5.35629816e+03 -8.22241765e+03 -9.07673335e+03 | -5.35629816e+03 -8.22241765e+03 -9.07673335e+03 53 5.33901803e+03 8.18539302e+03 9.11793709e+03 | 5.33901803e+03 8.18539302e+03 9.11793709e+03 54 -2.92277775e+01 -5.01299200e+01 -2.31852517e+01 | -2.92277775e+01 -5.01299200e+01 -2.31852517e+01 55 1.37959433e+01 5.42078171e+01 3.21761913e+01 | 1.37959433e+01 5.42078171e+01 3.21761913e+01 56 2.25424665e+03 -4.86792619e+03 2.77798836e+03 | 2.25424665e+03 -4.86792619e+03 2.77798836e+03 57 2.79616523e+02 -1.30026364e+03 -4.16789841e+02 | 2.79616523e+02 -1.30026364e+03 -4.16789841e+02 58 1.21300475e-01 -2.83596265e+00 5.25165367e+00 | 1.21300475e-01 -2.83596265e+00 5.25165367e+00 59 -2.41312387e+00 -3.63194491e+00 1.86835299e-01 | -2.41312387e+00 -3.63194491e+00 1.86835299e-01 60 1.44787612e+01 1.30515950e+00 -4.75013036e+00 | 1.44787612e+01 1.30515950e+00 -4.75013036e+00 61 -7.62471244e-01 2.87562975e+00 -1.51671946e+00 | -7.62471244e-01 2.87562975e+00 -1.51671946e+00 62 -2.72569603e+02 1.30744437e+03 3.54822607e+02 | -2.72569603e+02 1.30744437e+03 3.54822607e+02 63 1.17555113e+01 1.45254216e+01 2.07552030e+01 | 1.17555113e+01 1.45254216e+01 2.07552030e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [9, 59, 47, 32, 46, 61, 54, 35, 60, 0, 43, 24, 57, 29, 25, 63, 28, 22, 48, 62, 37, 44, 17, 50, 11, 14, 53, 52, 16, 13, 41, 51, 3, 45, 40, 7, 55, 20, 49, 56, 34, 30, 58, 10, 21, 33, 4, 2, 18, 38, 23, 31, 27, 26, 6, 36, 39, 12, 42, 1, 8, 5, 19, 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)) = 510902.910878 V(r_1,...,r_N) = 510902.910878 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.75704192e+02 -1.93770813e+02 -1.27712528e+02 | -1.75704192e+02 -1.93770813e+02 -1.27712528e+02 1 1.26911629e+02 1.57957621e+02 1.74971432e+02 | 1.26911629e+02 1.57957621e+02 1.74971432e+02 2 3.32468202e+01 2.48661538e+01 -8.91372612e+01 | 3.32468202e+01 2.48661538e+01 -8.91372612e+01 3 -3.62018512e+03 2.90336687e+03 -1.75016175e+03 | -3.62018512e+03 2.90336687e+03 -1.75016175e+03 4 -1.93713653e+02 -3.31213330e+02 -1.87135405e+02 | -1.93713653e+02 -3.31213330e+02 -1.87135405e+02 5 9.01766036e+04 -4.27180006e+04 -7.33539168e+04 | 9.01766036e+04 -4.27180006e+04 -7.33539168e+04 6 -2.81673288e+03 -8.66883346e+03 -2.38984418e+03 | -2.81673288e+03 -8.66883346e+03 -2.38984418e+03 7 3.70968149e+03 -2.92101204e+04 -2.75179184e+04 | 3.70968149e+03 -2.92101204e+04 -2.75179184e+04 8 -1.19050158e+00 3.80474712e+00 4.30841123e+00 | -1.19050158e+00 3.80474712e+00 4.30841123e+00 9 1.87658643e+02 -1.49229850e+02 -2.07529183e+02 | 1.87658643e+02 -1.49229850e+02 -2.07529183e+02 10 2.07032347e+04 -6.03419223e+04 -8.77662282e+04 | 2.07032347e+04 -6.03419223e+04 -8.77662282e+04 11 1.78207439e+06 -1.83259890e+06 -7.89743263e+05 | 1.78207439e+06 -1.83259890e+06 -7.89743263e+05 12 -1.17096159e+05 -2.42100464e+05 -3.07874731e+05 | -1.17096159e+05 -2.42100464e+05 -3.07874731e+05 13 1.17182655e+05 2.41997727e+05 3.07959244e+05 | 1.17182655e+05 2.41997727e+05 3.07959244e+05 14 3.16039338e+03 -3.09251815e+03 1.69477679e+03 | 3.16039338e+03 -3.09251815e+03 1.69477679e+03 15 -1.79501662e+03 -1.23832324e+03 2.67372988e+03 | -1.79501662e+03 -1.23832324e+03 2.67372988e+03 16 -3.60341751e+00 -6.57287260e+00 -3.42324228e+00 | -3.60341751e+00 -6.57287260e+00 -3.42324228e+00 17 -1.04783163e+04 -2.24113600e+03 -1.48940565e+03 | -1.04783163e+04 -2.24113600e+03 -1.48940565e+03 18 3.61497075e+03 1.27524199e+04 -6.86562097e+03 | 3.61497075e+03 1.27524199e+04 -6.86562097e+03 19 -8.59800491e+02 8.90433630e+02 -1.15648505e+03 | -8.59800491e+02 8.90433630e+02 -1.15648505e+03 20 6.67635968e+03 -1.04160881e+04 8.42348076e+03 | 6.67635968e+03 -1.04160881e+04 8.42348076e+03 21 2.57899443e+02 3.99092258e+02 -1.89880611e+03 | 2.57899443e+02 3.99092258e+02 -1.89880611e+03 22 -9.47599021e+01 3.73478684e+01 1.90862044e+01 | -9.47599021e+01 3.73478684e+01 1.90862044e+01 23 1.62413126e+01 -1.81092004e+00 9.51140544e+00 | 1.62413126e+01 -1.81092004e+00 9.51140544e+00 24 3.99675218e+01 1.49881538e+01 -3.54548605e+01 | 3.99675218e+01 1.49881538e+01 -3.54548605e+01 25 -1.16799003e+02 2.03843464e+01 2.92063558e+02 | -1.16799003e+02 2.03843464e+01 2.92063558e+02 26 8.79309128e+01 9.42483985e+01 -3.69960848e+02 | 8.79309128e+01 9.42483985e+01 -3.69960848e+02 27 -3.37837946e+00 -2.08367231e+00 4.86939122e+00 | -3.37837946e+00 -2.08367231e+00 4.86939122e+00 28 -1.80051758e+06 1.89421939e+06 8.75007796e+05 | -1.80051758e+06 1.89421939e+06 8.75007796e+05 29 1.18754650e+02 -1.05088161e+02 -5.96496946e+01 | 1.18754650e+02 -1.05088161e+02 -5.96496946e+01 30 -2.31959455e+04 -1.80673715e+04 -1.55181540e+04 | -2.31959455e+04 -1.80673715e+04 -1.55181540e+04 31 2.40766525e+04 1.73587240e+04 1.67352671e+04 | 2.40766525e+04 1.73587240e+04 1.67352671e+04 32 -1.07590661e+01 1.01820185e+00 1.07476154e+01 | -1.07590661e+01 1.01820185e+00 1.07476154e+01 33 -6.14066661e+02 -1.00250620e+03 2.52154690e+03 | -6.14066661e+02 -1.00250620e+03 2.52154690e+03 34 -8.88126419e+04 4.37456345e+04 7.08280737e+04 | -8.88126419e+04 4.37456345e+04 7.08280737e+04 35 -1.13770623e+03 -1.42669590e+03 2.63008562e+03 | -1.13770623e+03 -1.42669590e+03 2.63008562e+03 36 -4.34696238e+01 -1.23637531e+02 -6.19233697e+01 | -4.34696238e+01 -1.23637531e+02 -6.19233697e+01 37 -4.25012656e+05 -6.71611486e+05 3.74453158e+05 | -4.25012656e+05 -6.71611486e+05 3.74453158e+05 38 -5.83382596e+02 2.59369730e+02 8.65096184e+01 | -5.83382596e+02 2.59369730e+02 8.65096184e+01 39 -1.21181938e+02 -7.00197752e+01 2.12272986e+02 | -1.21181938e+02 -7.00197752e+01 2.12272986e+02 40 -3.55075601e+02 -3.60645725e+02 -6.64258166e+02 | -3.55075601e+02 -3.60645725e+02 -6.64258166e+02 41 -1.31454984e+05 1.03716001e+05 -8.38735953e+04 | -1.31454984e+05 1.03716001e+05 -8.38735953e+04 42 -6.79515690e+02 -1.76503504e+02 -4.16205261e+02 | -6.79515690e+02 -1.76503504e+02 -4.16205261e+02 43 8.01929502e+02 3.96197165e+02 2.23142137e+02 | 8.01929502e+02 3.96197165e+02 2.23142137e+02 44 2.37346201e+04 -1.64591822e+05 1.74107186e+04 | 2.37346201e+04 -1.64591822e+05 1.74107186e+04 45 1.07960090e+05 6.10082595e+04 6.73031425e+04 | 1.07960090e+05 6.10082595e+04 6.73031425e+04 46 4.25048537e+05 6.71701757e+05 -3.74382455e+05 | 4.25048537e+05 6.71701757e+05 -3.74382455e+05 47 1.63279877e+01 -1.65910015e+00 1.37234012e+01 | 1.63279877e+01 -1.65910015e+00 1.37234012e+01 48 -1.23336766e+03 3.74559367e+04 2.91791942e+04 | -1.23336766e+03 3.74559367e+04 2.91791942e+04 49 5.65629311e+01 4.33136791e+02 5.61033229e+02 | 5.65629311e+01 4.33136791e+02 5.61033229e+02 50 -8.08174697e+02 1.42170959e+02 1.37146167e+03 | -8.08174697e+02 1.42170959e+02 1.37146167e+03 51 1.09304395e+02 6.78196242e+02 1.62934417e+02 | 1.09304395e+02 6.78196242e+02 1.62934417e+02 52 -1.06592947e+02 -4.05452525e+02 -3.34597453e+02 | -1.06592947e+02 -4.05452525e+02 -3.34597453e+02 53 -8.59659294e+02 -1.10123167e+03 1.97666791e+03 | -8.59659294e+02 -1.10123167e+03 1.97666791e+03 54 -9.24806659e+03 -9.11431898e+03 -2.01293647e+04 | -9.24806659e+03 -9.11431898e+03 -2.01293647e+04 55 9.25399811e+03 9.11468147e+03 2.01302318e+04 | 9.25399811e+03 9.11468147e+03 2.01302318e+04 56 1.59018624e+03 3.85812876e+02 -2.42122227e+03 | 1.59018624e+03 3.85812876e+02 -2.42122227e+03 57 -3.14007890e+05 3.04703476e+05 -1.79649135e+05 | -3.14007890e+05 3.04703476e+05 -1.79649135e+05 58 2.27034814e+01 2.73384241e+02 -7.77185559e+01 | 2.27034814e+01 2.73384241e+02 -7.77185559e+01 59 9.27004371e+00 8.30001631e+00 2.59273902e+00 | 9.27004371e+00 8.30001631e+00 2.59273902e+00 60 3.13834986e+05 -3.04871410e+05 1.79785970e+05 | 3.13834986e+05 -3.04871410e+05 1.79785970e+05 61 4.43527020e+00 1.10331880e+01 -2.15190801e+00 | 4.43527020e+00 1.10331880e+01 -2.15190801e+00 62 1.34677244e+03 1.40855920e+03 -1.45438478e+03 | 1.34677244e+03 1.40855920e+03 -1.45438478e+03 63 2.47962346e+01 2.31673158e+01 9.23700192e+00 | 2.47962346e+01 2.31673158e+01 9.23700192e+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 = [17, 50, 45, 28, 55, 14, 32, 60, 44, 47, 36, 19, 30, 39, 5, 42, 61, 0, 56, 11, 54, 63, 37, 51, 49, 40, 52, 62, 3, 33, 12, 57, 6, 29, 35, 34, 10, 22, 48, 13, 25, 46, 15, 59, 8, 2, 41, 9, 38, 24, 1, 23, 26, 58, 20, 4, 18, 31, 53, 43, 7, 16, 27, 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)) = 2584.87322316 V(r_1,...,r_N) = 2584.87322316 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.78352602e-01 -1.43155938e+00 -1.51908037e+00 | -5.78352602e-01 -1.43155938e+00 -1.51908037e+00 1 1.16476923e+03 -1.53746650e+03 -1.16170156e+03 | 1.16476923e+03 -1.53746650e+03 -1.16170156e+03 2 -1.10755393e+00 -1.21234432e+00 -1.92025160e+00 | -1.10755393e+00 -1.21234432e+00 -1.92025160e+00 3 4.12682245e+00 -1.33223360e+01 -4.19309430e+01 | 4.12682245e+00 -1.33223360e+01 -4.19309430e+01 4 3.43876747e-01 -4.78691031e-01 2.93602834e-01 | 3.43876747e-01 -4.78691031e-01 2.93602834e-01 5 -1.66551111e+01 -5.10736932e+00 -1.49903214e+01 | -1.66551111e+01 -5.10736932e+00 -1.49903214e+01 6 -1.18300177e+03 1.52884245e+03 1.13617459e+03 | -1.18300177e+03 1.52884245e+03 1.13617459e+03 7 1.89691687e+01 8.20744402e+00 2.67898693e+01 | 1.89691687e+01 8.20744402e+00 2.67898693e+01 8 -1.75446269e+00 -1.19311689e+00 -1.60278647e+00 | -1.75446269e+00 -1.19311689e+00 -1.60278647e+00 9 -4.03676839e+00 -1.00356675e+01 9.63059907e+00 | -4.03676839e+00 -1.00356675e+01 9.63059907e+00 10 3.88484285e+00 1.03109672e+01 -1.22520384e+01 | 3.88484285e+00 1.03109672e+01 -1.22520384e+01 11 2.19820991e+00 1.09975323e-01 3.13977788e+00 | 2.19820991e+00 1.09975323e-01 3.13977788e+00 12 -4.75701401e+02 -1.59546580e+02 -3.04421531e+01 | -4.75701401e+02 -1.59546580e+02 -3.04421531e+01 13 4.75742941e+02 1.59350591e+02 3.08775009e+01 | 4.75742941e+02 1.59350591e+02 3.08775009e+01 14 7.83971434e+00 -1.61943221e+01 2.49653785e+01 | 7.83971434e+00 -1.61943221e+01 2.49653785e+01 15 1.47868040e+02 -1.89868099e+02 -2.15696529e+02 | 1.47868040e+02 -1.89868099e+02 -2.15696529e+02 16 -9.01070810e-02 6.71521415e-01 -1.24656362e+00 | -9.01070810e-02 6.71521415e-01 -1.24656362e+00 17 1.09292186e+01 -1.66901261e+02 -1.41418081e+02 | 1.09292186e+01 -1.66901261e+02 -1.41418081e+02 18 1.19978268e+00 -3.28023502e-02 -1.43163638e+00 | 1.19978268e+00 -3.28023502e-02 -1.43163638e+00 19 -3.51777539e+01 4.28054466e+01 -8.48880828e+01 | -3.51777539e+01 4.28054466e+01 -8.48880828e+01 20 -2.86774937e+01 1.10296391e+01 -3.45900673e+01 | -2.86774937e+01 1.10296391e+01 -3.45900673e+01 21 1.76595309e+01 1.36257386e+01 4.97443080e+01 | 1.76595309e+01 1.36257386e+01 4.97443080e+01 22 -1.54227593e+02 -6.54121116e+01 -1.84019412e+02 | -1.54227593e+02 -6.54121116e+01 -1.84019412e+02 23 1.40081742e+02 2.31726214e+02 3.26507539e+02 | 1.40081742e+02 2.31726214e+02 3.26507539e+02 24 -4.69619504e-01 3.31996578e-01 -4.89274808e+00 | -4.69619504e-01 3.31996578e-01 -4.89274808e+00 25 -5.93832503e+00 -8.22273908e+00 1.16512395e+01 | -5.93832503e+00 -8.22273908e+00 1.16512395e+01 26 4.98383199e+00 1.35927021e+01 -1.90405484e+01 | 4.98383199e+00 1.35927021e+01 -1.90405484e+01 27 -4.80963749e-02 1.27772445e-02 -7.36382946e-03 | -4.80963749e-02 1.27772445e-02 -7.36382946e-03 28 -3.13603434e+02 -1.22821894e+02 5.43141959e+00 | -3.13603434e+02 -1.22821894e+02 5.43141959e+00 29 3.16764593e+02 1.20689198e+02 5.04750523e+00 | 3.16764593e+02 1.20689198e+02 5.04750523e+00 30 -5.25241026e+02 -2.13266344e+02 -7.80577149e+02 | -5.25241026e+02 -2.13266344e+02 -7.80577149e+02 31 5.38465282e+02 1.81086837e+02 8.41390330e+02 | 5.38465282e+02 1.81086837e+02 8.41390330e+02 32 -5.51651866e+02 -4.43170470e+02 -9.57361310e+02 | -5.51651866e+02 -4.43170470e+02 -9.57361310e+02 33 5.51645647e+02 4.43321466e+02 9.57239852e+02 | 5.51645647e+02 4.43321466e+02 9.57239852e+02 34 -3.31413593e+03 -2.65005209e+03 -5.07707916e+03 | -3.31413593e+03 -2.65005209e+03 -5.07707916e+03 35 3.30572682e+03 2.66145807e+03 5.06559076e+03 | 3.30572682e+03 2.66145807e+03 5.06559076e+03 36 -4.41618975e-01 -4.59724874e-01 -6.25011179e-01 | -4.41618975e-01 -4.59724874e-01 -6.25011179e-01 37 -3.91245403e+01 -1.67510715e+02 1.93141071e+02 | -3.91245403e+01 -1.67510715e+02 1.93141071e+02 38 -4.12331658e+03 -3.63102187e+03 -3.54580313e+03 | -4.12331658e+03 -3.63102187e+03 -3.54580313e+03 39 4.09012982e+03 3.59905135e+03 3.55970250e+03 | 4.09012982e+03 3.59905135e+03 3.55970250e+03 40 5.85439552e+00 -4.96202863e+01 -1.64115508e+00 | 5.85439552e+00 -4.96202863e+01 -1.64115508e+00 41 1.16436103e+01 5.28237835e+01 1.59311917e+01 | 1.16436103e+01 5.28237835e+01 1.59311917e+01 42 -5.85577941e+02 -9.26422299e+02 -1.20407940e+03 | -5.85577941e+02 -9.26422299e+02 -1.20407940e+03 43 6.25965524e+02 8.92447152e+02 1.19500468e+03 | 6.25965524e+02 8.92447152e+02 1.19500468e+03 44 -8.31473569e+00 -7.67038299e+00 -6.65897171e+00 | -8.31473569e+00 -7.67038299e+00 -6.65897171e+00 45 8.27667020e+00 7.73420797e+00 6.62104297e+00 | 8.27667020e+00 7.73420797e+00 6.62104297e+00 46 4.65081682e+01 1.56949087e+02 -1.79282082e+02 | 4.65081682e+01 1.56949087e+02 -1.79282082e+02 47 4.33638741e+00 -4.57167775e+00 -1.25752993e+00 | 4.33638741e+00 -4.57167775e+00 -1.25752993e+00 48 -1.28799100e+00 1.00211475e+00 6.02332064e-01 | -1.28799100e+00 1.00211475e+00 6.02332064e-01 49 -4.15413966e+01 -2.73495855e+01 3.55906676e+01 | -4.15413966e+01 -2.73495855e+01 3.55906676e+01 50 2.82101958e+01 1.72520653e+01 -5.16143372e+01 | 2.82101958e+01 1.72520653e+01 -5.16143372e+01 51 5.36304552e+00 1.41886689e+01 1.71651088e+01 | 5.36304552e+00 1.41886689e+01 1.71651088e+01 52 3.30299951e+01 3.16250623e+01 -1.34317639e+01 | 3.30299951e+01 3.16250623e+01 -1.34317639e+01 53 -4.27675256e+00 4.76857850e+00 1.66401956e+00 | -4.27675256e+00 4.76857850e+00 1.66401956e+00 54 -2.52132094e+00 -1.05914012e+00 -1.43503560e+00 | -2.52132094e+00 -1.05914012e+00 -1.43503560e+00 55 1.24602111e+00 2.19399153e+00 2.47980688e+00 | 1.24602111e+00 2.19399153e+00 2.47980688e+00 56 -1.70559142e+02 1.97494839e+02 2.06575637e+02 | -1.70559142e+02 1.97494839e+02 2.06575637e+02 57 5.61245517e+02 -7.07748590e+02 -5.61703105e+02 | 5.61245517e+02 -7.07748590e+02 -5.61703105e+02 58 2.46184639e+01 -7.98738394e+00 2.21779215e+01 | 2.46184639e+01 -7.98738394e+00 2.21779215e+01 59 3.48185872e-01 2.42037982e-01 4.55883260e-01 | 3.48185872e-01 2.42037982e-01 4.55883260e-01 60 -1.11606735e+01 1.92826242e+01 1.97835806e+01 | -1.11606735e+01 1.92826242e+01 1.97835806e+01 61 -4.32883821e-02 6.38779098e-03 -3.34602660e-02 | -4.32883821e-02 6.38779098e-03 -3.34602660e-02 62 -5.60457040e+02 7.12347120e+02 5.63306725e+02 | -5.60457040e+02 7.12347120e+02 5.63306725e+02 63 7.44377350e-01 5.75848847e-01 1.49631716e+00 | 7.44377350e-01 5.75848847e-01 1.49631716e+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 = [58, 2, 1, 40, 10, 18, 44, 24, 34, 26, 4, 13, 56, 11, 51, 21, 31, 27, 5, 39, 36, 15, 42, 46, 7, 38, 9, 17, 48, 49, 32, 16, 30, 50, 8, 43, 20, 41, 25, 19, 3, 37, 22, 35, 6, 47, 23, 45, 28, 29, 33, 14, 57, 54, 53, 62, 12, 52, 0, 60, 59, 63, 55, 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)) = 154010.747411 V(r_1,...,r_N) = 154010.747411 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.33125946e+02 -1.06523020e+02 -8.83438977e+01 | -1.33125946e+02 -1.06523020e+02 -8.83438977e+01 1 -1.11896119e+04 3.92017263e+03 -8.21799779e+03 | -1.11896119e+04 3.92017263e+03 -8.21799779e+03 2 4.92361449e+02 4.37169917e+02 -4.30266933e+02 | 4.92361449e+02 4.37169917e+02 -4.30266933e+02 3 -3.19920468e+04 -2.43467383e+04 1.12870349e+05 | -3.19920468e+04 -2.43467383e+04 1.12870349e+05 4 1.08183183e+04 -4.24111012e+03 8.73036573e+03 | 1.08183183e+04 -4.24111012e+03 8.73036573e+03 5 -4.22787916e+04 6.85957422e+04 -8.60724397e+04 | -4.22787916e+04 6.85957422e+04 -8.60724397e+04 6 -5.05014223e+01 -1.04967450e+01 -4.86509336e+01 | -5.05014223e+01 -1.04967450e+01 -4.86509336e+01 7 -9.47103258e+04 6.63040288e+04 -1.08098114e+05 | -9.47103258e+04 6.63040288e+04 -1.08098114e+05 8 4.17271678e+00 2.44005754e+00 5.64571787e+00 | 4.17271678e+00 2.44005754e+00 5.64571787e+00 9 -1.37002992e+04 2.75964879e+04 -3.38146276e+04 | -1.37002992e+04 2.75964879e+04 -3.38146276e+04 10 4.09628873e+02 8.06024003e+02 -1.80578561e+03 | 4.09628873e+02 8.06024003e+02 -1.80578561e+03 11 5.87076805e+04 -2.43651288e+04 -6.70817119e+04 | 5.87076805e+04 -2.43651288e+04 -6.70817119e+04 12 6.18278928e+04 -5.69981820e+04 1.87757074e+04 | 6.18278928e+04 -5.69981820e+04 1.87757074e+04 13 2.87081597e+04 -3.75770287e+04 -2.38190501e+04 | 2.87081597e+04 -3.75770287e+04 -2.38190501e+04 14 -4.87352938e+04 2.83082382e+04 1.65519437e+04 | -4.87352938e+04 2.83082382e+04 1.65519437e+04 15 -1.68556353e+04 -2.01124057e+04 1.54450549e+04 | -1.68556353e+04 -2.01124057e+04 1.54450549e+04 16 -1.18603830e+03 -1.04243710e+03 -3.80683096e-01 | -1.18603830e+03 -1.04243710e+03 -3.80683096e-01 17 1.01643694e+03 7.78733037e+02 -3.20105179e+01 | 1.01643694e+03 7.78733037e+02 -3.20105179e+01 18 -4.12355788e+02 -5.41225933e+02 -2.82049287e+03 | -4.12355788e+02 -5.41225933e+02 -2.82049287e+03 19 5.21045850e+02 8.42494340e+02 2.77117239e+03 | 5.21045850e+02 8.42494340e+02 2.77117239e+03 20 -9.83444439e+02 -3.08574083e+01 2.06503202e+02 | -9.83444439e+02 -3.08574083e+01 2.06503202e+02 21 -2.41302908e+03 -2.63978377e+03 2.17125641e+03 | -2.41302908e+03 -2.63978377e+03 2.17125641e+03 22 -1.93811728e+01 2.62848329e+01 7.87379795e+01 | -1.93811728e+01 2.62848329e+01 7.87379795e+01 23 -1.83337026e+03 2.14626972e+03 -1.44319988e+03 | -1.83337026e+03 2.14626972e+03 -1.44319988e+03 24 3.29507184e+04 2.44361939e+04 -1.13161574e+05 | 3.29507184e+04 2.44361939e+04 -1.13161574e+05 25 -4.32157391e+02 -1.42652533e+03 7.27570552e+02 | -4.32157391e+02 -1.42652533e+03 7.27570552e+02 26 -7.89039824e+02 5.87315824e+02 -2.06423098e+03 | -7.89039824e+02 5.87315824e+02 -2.06423098e+03 27 1.23549355e+03 8.36996382e+02 1.31895679e+03 | 1.23549355e+03 8.36996382e+02 1.31895679e+03 28 -4.20453089e+04 4.51560981e+04 5.10989355e+04 | -4.20453089e+04 4.51560981e+04 5.10989355e+04 29 3.41660178e+05 -1.30581019e+05 -1.16624968e+05 | 3.41660178e+05 -1.30581019e+05 -1.16624968e+05 30 2.36913416e+03 2.50087578e+03 -2.20495936e+03 | 2.36913416e+03 2.50087578e+03 -2.20495936e+03 31 5.85720996e+01 1.83405115e+02 5.13544412e+01 | 5.85720996e+01 1.83405115e+02 5.13544412e+01 32 -2.02498486e+04 -1.48592340e+04 -7.18935838e+03 | -2.02498486e+04 -1.48592340e+04 -7.18935838e+03 33 1.84319416e+04 1.72928898e+04 3.87116390e+03 | 1.84319416e+04 1.72928898e+04 3.87116390e+03 34 9.49048293e+04 -6.58562857e+04 1.07895866e+05 | 9.49048293e+04 -6.58562857e+04 1.07895866e+05 35 -4.12563163e+03 8.40132683e+03 -1.10960906e+04 | -4.12563163e+03 8.40132683e+03 -1.10960906e+04 36 -1.18256678e+03 -5.34802863e+03 6.01037568e+02 | -1.18256678e+03 -5.34802863e+03 6.01037568e+02 37 2.59784704e+03 2.15933715e+03 3.10763969e+03 | 2.59784704e+03 2.15933715e+03 3.10763969e+03 38 -5.16325784e+03 -3.32164446e+03 -6.74908886e+03 | -5.16325784e+03 -3.32164446e+03 -6.74908886e+03 39 5.17312833e+03 3.32355582e+03 6.73751661e+03 | 5.17312833e+03 3.32355582e+03 6.73751661e+03 40 4.22722669e+04 -6.86116400e+04 8.61235648e+04 | 4.22722669e+04 -6.86116400e+04 8.61235648e+04 41 7.41826275e+01 -8.63728504e+01 -3.03938875e+01 | 7.41826275e+01 -8.63728504e+01 -3.03938875e+01 42 -2.82394209e+04 3.70943506e+04 2.44736944e+04 | -2.82394209e+04 3.70943506e+04 2.44736944e+04 43 4.88549908e+01 2.41149728e+01 6.70596963e+01 | 4.88549908e+01 2.41149728e+01 6.70596963e+01 44 7.86594384e+00 -3.81954862e+01 6.24558912e+00 | 7.86594384e+00 -3.81954862e+01 6.24558912e+00 45 4.76499642e+00 1.39122085e+01 1.11564562e+01 | 4.76499642e+00 1.39122085e+01 1.11564562e+01 46 1.50742597e+03 -1.71755088e+04 7.60522063e+03 | 1.50742597e+03 -1.71755088e+04 7.60522063e+03 47 4.87003586e+03 5.54403329e+03 2.92158703e+03 | 4.87003586e+03 5.54403329e+03 2.92158703e+03 48 -1.42504042e+03 -1.67817850e+03 -1.66287483e+03 | -1.42504042e+03 -1.67817850e+03 -1.66287483e+03 49 2.51318010e+04 -5.90594495e+04 -3.94211288e+04 | 2.51318010e+04 -5.90594495e+04 -3.94211288e+04 50 1.65770807e+03 -2.29158044e+03 1.24636433e+03 | 1.65770807e+03 -2.29158044e+03 1.24636433e+03 51 7.17864856e+01 2.55608336e+02 1.01292157e+02 | 7.17864856e+01 2.55608336e+02 1.01292157e+02 52 -2.13166762e+03 3.55600001e+03 5.42745821e+02 | -2.13166762e+03 3.55600001e+03 5.42745821e+02 53 -2.17641193e+02 -1.02162012e+02 2.36966822e+02 | -2.17641193e+02 -1.02162012e+02 2.36966822e+02 54 -2.37435847e+04 6.07279773e+04 4.10716356e+04 | -2.37435847e+04 6.07279773e+04 4.10716356e+04 55 1.36166520e+01 1.51714944e+01 1.42083696e+01 | 1.36166520e+01 1.51714944e+01 1.42083696e+01 56 -4.10403724e+00 3.77704481e+01 4.11049077e+01 | -4.10403724e+00 3.77704481e+01 4.11049077e+01 57 -9.41078401e+03 1.73063271e+04 -1.01686418e+04 | -9.41078401e+03 1.73063271e+04 -1.01686418e+04 58 -3.41581760e+05 1.30576950e+05 1.16359727e+05 | -3.41581760e+05 1.30576950e+05 1.16359727e+05 59 2.21859025e+01 3.54240371e+01 3.61657947e+01 | 2.21859025e+01 3.54240371e+01 3.61657947e+01 60 1.06885144e+04 -1.82647433e+04 9.42767877e+03 | 1.06885144e+04 -1.82647433e+04 9.42767877e+03 61 4.71228706e+01 1.39431038e+01 6.05896279e+01 | 4.71228706e+01 1.39431038e+01 6.05896279e+01 62 -1.29260529e+04 -6.67097222e+03 -1.01198761e+04 | -1.29260529e+04 -6.67097222e+03 -1.01198761e+04 63 1.18554452e+04 7.53979402e+03 1.09024725e+04 | 1.18554452e+04 7.53979402e+03 1.09024725e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [39, 3, 56, 1, 32, 62, 48, 24, 58, 22, 54, 50, 35, 34, 26, 55, 31, 46, 41, 28, 57, 29, 9, 52, 7, 60, 14, 30, 19, 21, 27, 16, 4, 44, 13, 12, 40, 59, 43, 0, 36, 18, 53, 38, 33, 61, 17, 49, 6, 47, 11, 63, 23, 42, 10, 15, 2, 20, 8, 37, 25, 45, 5, 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)) = 3165.43425395 V(r_1,...,r_N) = 3165.43425395 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 1.94997180e+00 4.22410108e+00 2.97063542e+00 | 1.94997180e+00 4.22410108e+00 2.97063542e+00 1 -9.23986148e+01 -7.78355294e+01 1.01704888e+02 | -9.23986148e+01 -7.78355294e+01 1.01704888e+02 2 1.05519307e+02 8.02632814e+01 -1.00000661e+02 | 1.05519307e+02 8.02632814e+01 -1.00000661e+02 3 1.94570145e+02 -2.98077946e+02 -1.77010641e+02 | 1.94570145e+02 -2.98077946e+02 -1.77010641e+02 4 -6.70601430e+00 5.50720862e+00 -2.02086549e+00 | -6.70601430e+00 5.50720862e+00 -2.02086549e+00 5 1.93038656e+00 7.94924600e+00 4.05236571e+00 | 1.93038656e+00 7.94924600e+00 4.05236571e+00 6 -3.25242224e+00 4.90090770e-01 1.03028610e+01 | -3.25242224e+00 4.90090770e-01 1.03028610e+01 7 4.37680005e+03 -6.48225074e+02 -1.95300340e+03 | 4.37680005e+03 -6.48225074e+02 -1.95300340e+03 8 -2.85576318e+01 -3.07847470e+01 -1.50489267e+01 | -2.85576318e+01 -3.07847470e+01 -1.50489267e+01 9 -1.79804833e+03 -1.29438014e+03 7.51700872e+02 | -1.79804833e+03 -1.29438014e+03 7.51700872e+02 10 1.82592862e+03 1.33450839e+03 -7.27188184e+02 | 1.82592862e+03 1.33450839e+03 -7.27188184e+02 11 -7.63916580e+00 3.16870754e-02 3.20755839e+00 | -7.63916580e+00 3.16870754e-02 3.20755839e+00 12 -3.90357215e-01 8.11807921e+00 4.37135762e+00 | -3.90357215e-01 8.11807921e+00 4.37135762e+00 13 2.12351381e+03 3.69326648e+02 -1.39475751e+03 | 2.12351381e+03 3.69326648e+02 -1.39475751e+03 14 2.30275858e+01 -1.33553331e+01 1.23356589e+01 | 2.30275858e+01 -1.33553331e+01 1.23356589e+01 15 2.63307049e+00 6.24715250e-01 -9.69576961e-01 | 2.63307049e+00 6.24715250e-01 -9.69576961e-01 16 -6.49338926e+00 -9.52359170e+00 -7.45981349e+00 | -6.49338926e+00 -9.52359170e+00 -7.45981349e+00 17 -1.07260418e+03 6.89238267e+02 -6.60920036e+02 | -1.07260418e+03 6.89238267e+02 -6.60920036e+02 18 1.69326690e+00 -2.51985349e+00 7.37690284e+00 | 1.69326690e+00 -2.51985349e+00 7.37690284e+00 19 -7.85710359e+03 5.13464517e+03 -6.85274441e+03 | -7.85710359e+03 5.13464517e+03 -6.85274441e+03 20 8.67562898e+02 -3.74421289e+02 8.36567422e+02 | 8.67562898e+02 -3.74421289e+02 8.36567422e+02 21 1.80238677e+00 3.72098896e+00 -5.62255327e+00 | 1.80238677e+00 3.72098896e+00 -5.62255327e+00 22 6.91007596e+00 -4.35009935e-01 2.66615501e+00 | 6.91007596e+00 -4.35009935e-01 2.66615501e+00 23 -4.58731425e+02 3.86977915e+02 -4.89345265e+02 | -4.58731425e+02 3.86977915e+02 -4.89345265e+02 24 -6.62350384e-01 1.38810077e+00 9.52882364e+00 | -6.62350384e-01 1.38810077e+00 9.52882364e+00 25 -7.00155012e+02 -8.56847830e+02 3.69898892e+02 | -7.00155012e+02 -8.56847830e+02 3.69898892e+02 26 6.95973654e+02 8.56410549e+02 -3.60342797e+02 | 6.95973654e+02 8.56410549e+02 -3.60342797e+02 27 -4.37368707e+00 -4.84081943e+00 -2.84609659e-01 | -4.37368707e+00 -4.84081943e+00 -2.84609659e-01 28 -7.94557950e+01 -5.51652743e+01 -3.85211456e+01 | -7.94557950e+01 -5.51652743e+01 -3.85211456e+01 29 7.13262633e+01 5.21582619e+01 3.56353135e+01 | 7.13262633e+01 5.21582619e+01 3.56353135e+01 30 7.85835090e+03 -5.14881541e+03 6.85526176e+03 | 7.85835090e+03 -5.14881541e+03 6.85526176e+03 31 -4.54817198e+01 1.90133535e+01 -6.55807341e+01 | -4.54817198e+01 1.90133535e+01 -6.55807341e+01 32 -6.80097005e+02 -4.96296512e+02 -3.69039136e+02 | -6.80097005e+02 -4.96296512e+02 -3.69039136e+02 33 6.42770106e+02 5.63575967e+02 1.87584148e+02 | 6.42770106e+02 5.63575967e+02 1.87584148e+02 34 1.21328596e+02 -1.43242294e+02 7.87910375e+01 | 1.21328596e+02 -1.43242294e+02 7.87910375e+01 35 -1.30316666e+03 -1.40724891e+03 1.38945884e+03 | -1.30316666e+03 -1.40724891e+03 1.38945884e+03 36 3.81165058e+01 -5.01923901e+01 1.79206435e+02 | 3.81165058e+01 -5.01923901e+01 1.79206435e+02 37 -3.04651807e+01 -1.18574399e+02 1.08635674e+02 | -3.04651807e+01 -1.18574399e+02 1.08635674e+02 38 8.90954262e+00 -4.41512083e+00 -4.04939228e+00 | 8.90954262e+00 -4.41512083e+00 -4.04939228e+00 39 1.60996889e+00 -1.25515082e+00 -3.38228718e+00 | 1.60996889e+00 -1.25515082e+00 -3.38228718e+00 40 -4.79484469e+00 -1.95027039e+00 -6.21062423e+00 | -4.79484469e+00 -1.95027039e+00 -6.21062423e+00 41 -5.30779882e+01 -8.38373307e+00 7.36146793e+01 | -5.30779882e+01 -8.38373307e+00 7.36146793e+01 42 -2.07240822e+03 -3.51173321e+02 1.33007543e+03 | -2.07240822e+03 -3.51173321e+02 1.33007543e+03 43 1.83548511e+01 -3.60296027e+01 -3.97690256e+01 | 1.83548511e+01 -3.60296027e+01 -3.97690256e+01 44 -4.05848017e+02 -4.33770848e+02 -7.38584557e+02 | -4.05848017e+02 -4.33770848e+02 -7.38584557e+02 45 3.99569337e+02 4.38322321e+02 7.32323297e+02 | 3.99569337e+02 4.38322321e+02 7.32323297e+02 46 3.19575625e+01 1.22132721e+02 -1.17266110e+02 | 3.19575625e+01 1.22132721e+02 -1.17266110e+02 47 -1.96680471e+00 -8.11292610e-01 -5.57544685e+00 | -1.96680471e+00 -8.11292610e-01 -5.57544685e+00 48 -4.48643339e+03 7.85435485e+02 1.87135200e+03 | -4.48643339e+03 7.85435485e+02 1.87135200e+03 49 -7.63739776e+01 1.61491355e+02 -7.66529590e+01 | -7.63739776e+01 1.61491355e+02 -7.66529590e+01 50 4.51901510e+02 -4.01209271e+02 4.86012925e+02 | 4.51901510e+02 -4.01209271e+02 4.86012925e+02 51 6.83237932e+00 -2.68604154e+00 8.65581143e+00 | 6.83237932e+00 -2.68604154e+00 8.65581143e+00 52 -7.21232890e+02 4.42026284e+02 9.35055883e+02 | -7.21232890e+02 4.42026284e+02 9.35055883e+02 53 1.97324132e+00 2.92594078e+00 -3.81888543e+00 | 1.97324132e+00 2.92594078e+00 -3.81888543e+00 54 3.41374006e+00 -1.51242197e+00 -2.21646354e+00 | 3.41374006e+00 -1.51242197e+00 -2.21646354e+00 55 2.07731623e+00 -1.70325264e+00 -1.60662981e+00 | 2.07731623e+00 -1.70325264e+00 -1.60662981e+00 56 2.08810930e+03 7.75332143e+02 -2.29134636e+03 | 2.08810930e+03 7.75332143e+02 -2.29134636e+03 57 1.65210099e+01 2.77469991e+01 3.71085493e+01 | 1.65210099e+01 2.77469991e+01 3.71085493e+01 58 -2.06023473e+02 -3.32637117e+02 -3.99332612e+01 | -2.06023473e+02 -3.32637117e+02 -3.99332612e+01 59 2.46063287e+02 3.06494477e+02 1.01859127e+02 | 2.46063287e+02 3.06494477e+02 1.01859127e+02 60 -6.45772500e+01 -2.21463580e+01 -4.86840241e+01 | -6.45772500e+01 -2.21463580e+01 -4.86840241e+01 61 3.46930589e+01 5.58213168e+01 8.01657249e+01 | 3.46930589e+01 5.58213168e+01 8.01657249e+01 62 -1.31403994e+02 -4.78620739e+02 -4.17511038e+02 | -1.31403994e+02 -4.78620739e+02 -4.17511038e+02 63 1.26229685e+02 4.73185837e+02 4.08986305e+02 | 1.26229685e+02 4.73185837e+02 4.08986305e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [39, 27, 34, 37, 43, 9, 30, 44, 18, 5, 14, 32, 50, 51, 10, 16, 15, 61, 8, 58, 59, 60, 26, 29, 62, 45, 22, 1, 53, 23, 6, 47, 11, 49, 2, 52, 54, 3, 48, 0, 57, 56, 46, 4, 7, 25, 42, 31, 38, 33, 12, 13, 35, 28, 36, 63, 41, 40, 19, 20, 21, 17, 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)) = 34520.3806838 V(r_1,...,r_N) = 34520.3806838 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.47894286e+01 -8.31178050e+00 -8.93042770e+00 | -1.47894286e+01 -8.31178050e+00 -8.93042770e+00 1 -9.67037899e+03 2.05518940e+04 -2.50903805e+04 | -9.67037899e+03 2.05518940e+04 -2.50903805e+04 2 -2.90929225e+02 1.48922253e+01 -4.53045363e+02 | -2.90929225e+02 1.48922253e+01 -4.53045363e+02 3 1.01294207e+02 -1.17377344e+03 2.79942254e+03 | 1.01294207e+02 -1.17377344e+03 2.79942254e+03 4 9.51415197e+03 -2.08746514e+04 2.52601285e+04 | 9.51415197e+03 -2.08746514e+04 2.52601285e+04 5 -3.21249127e+02 5.26274030e+01 -2.23574413e+02 | -3.21249127e+02 5.26274030e+01 -2.23574413e+02 6 -4.26130073e+00 -9.51336379e+00 -1.18875244e+01 | -4.26130073e+00 -9.51336379e+00 -1.18875244e+01 7 -4.17408164e+02 1.69634693e+02 -1.97853425e+02 | -4.17408164e+02 1.69634693e+02 -1.97853425e+02 8 -4.67416184e+02 -3.52436384e+02 -1.80313357e+02 | -4.67416184e+02 -3.52436384e+02 -1.80313357e+02 9 -3.57609990e+03 -3.61210534e+03 1.91642166e+03 | -3.57609990e+03 -3.61210534e+03 1.91642166e+03 10 3.95382378e+03 3.95413034e+03 -1.80849278e+03 | 3.95382378e+03 3.95413034e+03 -1.80849278e+03 11 8.64785231e+01 3.00227463e+01 6.00478529e+01 | 8.64785231e+01 3.00227463e+01 6.00478529e+01 12 -2.64514416e+03 -5.26620651e+03 -2.08852569e+03 | -2.64514416e+03 -5.26620651e+03 -2.08852569e+03 13 8.55499337e+03 -1.20412964e+04 -2.50101056e+04 | 8.55499337e+03 -1.20412964e+04 -2.50101056e+04 14 3.16902678e+02 2.48037284e+02 -2.82284046e+02 | 3.16902678e+02 2.48037284e+02 -2.82284046e+02 15 2.16493963e+04 -2.18164485e+04 -1.70263516e+04 | 2.16493963e+04 -2.18164485e+04 -1.70263516e+04 16 -1.66152806e+02 -2.30649439e+02 -2.36475323e+02 | -1.66152806e+02 -2.30649439e+02 -2.36475323e+02 17 -1.14140736e+04 8.64447002e+03 -6.50002523e+03 | -1.14140736e+04 8.64447002e+03 -6.50002523e+03 18 -4.52902236e+02 -2.07667071e+03 -2.50530265e+03 | -4.52902236e+02 -2.07667071e+03 -2.50530265e+03 19 -1.73662216e+02 2.71899179e+03 2.12197308e+03 | -1.73662216e+02 2.71899179e+03 2.12197308e+03 20 1.14199046e+04 -8.15440164e+03 6.85942859e+03 | 1.14199046e+04 -8.15440164e+03 6.85942859e+03 21 1.98527633e+04 -2.42249346e+04 -2.46413922e+04 | 1.98527633e+04 -2.42249346e+04 -2.46413922e+04 22 -4.09528413e+00 -8.27273885e+00 -6.23588828e+00 | -4.09528413e+00 -8.27273885e+00 -6.23588828e+00 23 -4.99431814e+01 6.14022356e+01 -5.47193491e+01 | -4.99431814e+01 6.14022356e+01 -5.47193491e+01 24 6.07550863e+02 1.30941484e+03 -2.66624337e+03 | 6.07550863e+02 1.30941484e+03 -2.66624337e+03 25 -1.10013213e+04 1.09580460e+04 -1.69836279e+04 | -1.10013213e+04 1.09580460e+04 -1.69836279e+04 26 -4.26214851e+01 -4.47081195e+01 -4.41378863e+01 | -4.26214851e+01 -4.47081195e+01 -4.41378863e+01 27 3.68892235e+01 3.92922617e+01 5.19405189e+01 | 3.68892235e+01 3.92922617e+01 5.19405189e+01 28 1.10044443e+04 -1.08343730e+04 1.65852545e+04 | 1.10044443e+04 -1.08343730e+04 1.65852545e+04 29 2.92828935e+03 -8.54780038e+03 -3.32752171e+03 | 2.92828935e+03 -8.54780038e+03 -3.32752171e+03 30 5.91392095e+02 -6.00938723e+02 3.06499811e+02 | 5.91392095e+02 -6.00938723e+02 3.06499811e+02 31 2.03746502e+01 1.77510913e+01 1.80196346e+01 | 2.03746502e+01 1.77510913e+01 1.80196346e+01 32 4.50092259e+00 3.34607382e+00 -3.13233031e+00 | 4.50092259e+00 3.34607382e+00 -3.13233031e+00 33 2.32427575e+03 -2.01102785e+02 -1.93288876e+03 | 2.32427575e+03 -2.01102785e+02 -1.93288876e+03 34 2.31152929e+02 1.80846744e+01 3.08193127e+02 | 2.31152929e+02 1.80846744e+01 3.08193127e+02 35 1.25471839e+03 5.95733609e+01 -7.23420370e+02 | 1.25471839e+03 5.95733609e+01 -7.23420370e+02 36 6.85885132e+02 -2.80833079e+03 -6.15811971e+02 | 6.85885132e+02 -2.80833079e+03 -6.15811971e+02 37 8.34659874e+02 3.78025222e+02 1.00845469e+03 | 8.34659874e+02 3.78025222e+02 1.00845469e+03 38 -3.88616738e+03 2.61547719e+03 1.54978519e+03 | -3.88616738e+03 2.61547719e+03 1.54978519e+03 39 -7.42077261e+00 -3.19561673e+02 4.56174603e+02 | -7.42077261e+00 -3.19561673e+02 4.56174603e+02 40 1.42059051e+02 -5.67094774e+02 4.62495459e+02 | 1.42059051e+02 -5.67094774e+02 4.62495459e+02 41 -7.06504943e+03 -1.66057315e+03 1.30064082e+04 | -7.06504943e+03 -1.66057315e+03 1.30064082e+04 42 5.76510245e+02 1.78951324e+04 1.33438657e+04 | 5.76510245e+02 1.78951324e+04 1.33438657e+04 43 5.79730889e+02 1.15139694e+03 6.85282408e+02 | 5.79730889e+02 1.15139694e+03 6.85282408e+02 44 -3.45178296e+01 -1.19015104e+02 4.32467649e+01 | -3.45178296e+01 -1.19015104e+02 4.32467649e+01 45 3.38857601e+01 3.10184587e+01 2.08864998e+01 | 3.38857601e+01 3.10184587e+01 2.08864998e+01 46 -1.11279111e+00 5.22371728e+00 -5.33181615e+01 | -1.11279111e+00 5.22371728e+00 -5.33181615e+01 47 -9.56335878e+02 -1.19768717e+03 5.87234564e+02 | -9.56335878e+02 -1.19768717e+03 5.87234564e+02 48 -1.28604355e+03 -2.05534233e+03 -1.27890004e+03 | -1.28604355e+03 -2.05534233e+03 -1.27890004e+03 49 3.92811621e+03 -3.18997902e+02 -5.83284189e+02 | 3.92811621e+03 -3.18997902e+02 -5.83284189e+02 50 -2.36721462e+04 1.37323474e+04 1.47974246e+04 | -2.36721462e+04 1.37323474e+04 1.47974246e+04 51 3.16620874e+03 1.08224716e+04 9.28219924e+03 | 3.16620874e+03 1.08224716e+04 9.28219924e+03 52 -1.22078224e+03 2.09880634e+02 2.94627995e+02 | -1.22078224e+03 2.09880634e+02 2.94627995e+02 53 -4.17484516e+02 -6.38705161e+02 7.73806166e+02 | -4.17484516e+02 -6.38705161e+02 7.73806166e+02 54 -2.77071692e+03 2.32798749e+03 1.74941121e+03 | -2.77071692e+03 2.32798749e+03 1.74941121e+03 55 1.06995801e+02 1.03603672e+02 9.71179239e+01 | 1.06995801e+02 1.03603672e+02 9.71179239e+01 56 -2.19365445e+04 2.11679300e+04 1.69505742e+04 | -2.19365445e+04 2.11679300e+04 1.69505742e+04 57 1.28032570e+02 4.18428074e+02 2.65472301e+02 | 1.28032570e+02 4.18428074e+02 2.65472301e+02 58 -2.76838648e+03 8.60567837e+03 3.34299087e+03 | -2.76838648e+03 8.60567837e+03 3.34299087e+03 59 3.99528395e+01 2.13947550e+01 1.22192327e+02 | 3.99528395e+01 2.13947550e+01 1.22192327e+02 60 -1.49138427e+03 -1.38957115e+03 -2.38855959e+03 | -1.49138427e+03 -1.38957115e+03 -2.38855959e+03 61 2.49095929e+03 2.61398613e+03 1.85743096e+03 | 2.49095929e+03 2.61398613e+03 1.85743096e+03 62 5.02509267e+02 -3.37794394e+02 -8.76934148e+02 | 5.02509267e+02 -3.37794394e+02 -8.76934148e+02 63 5.57738424e+02 5.39675743e+02 8.19264093e+02 | 5.57738424e+02 5.39675743e+02 8.19264093e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [4, 62, 36, 33, 0, 21, 10, 59, 37, 25, 6, 13, 50, 11, 27, 26, 35, 30, 23, 53, 45, 5, 57, 18, 34, 9, 15, 14, 38, 63, 17, 51, 49, 3, 24, 16, 2, 8, 28, 40, 39, 47, 58, 60, 61, 20, 56, 41, 52, 32, 12, 31, 48, 19, 55, 54, 46, 22, 42, 7, 43, 44, 1, 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)) = 202804.962172 V(r_1,...,r_N) = 202804.962172 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.52676063e+04 -1.50907328e+04 -1.45402757e+04 | -1.52676063e+04 -1.50907328e+04 -1.45402757e+04 1 -5.39268309e+03 8.72821072e+01 3.75765237e+04 | -5.39268309e+03 8.72821072e+01 3.75765237e+04 2 2.93900132e+04 1.22480891e+04 -3.64732050e+04 | 2.93900132e+04 1.22480891e+04 -3.64732050e+04 3 -6.48443153e+03 -9.53265857e+03 2.62329882e+03 | -6.48443153e+03 -9.53265857e+03 2.62329882e+03 4 1.59795370e+03 -4.32147706e+03 2.45781743e+03 | 1.59795370e+03 -4.32147706e+03 2.45781743e+03 5 1.83080564e+04 -5.10162815e+04 -1.70657129e+04 | 1.83080564e+04 -5.10162815e+04 -1.70657129e+04 6 -1.16486330e+04 -2.12936854e+03 2.35187481e+03 | -1.16486330e+04 -2.12936854e+03 2.35187481e+03 7 3.43547385e+02 5.07270730e+03 5.60955163e+03 | 3.43547385e+02 5.07270730e+03 5.60955163e+03 8 -1.25662501e+03 -1.45040078e+03 -1.19697691e+03 | -1.25662501e+03 -1.45040078e+03 -1.19697691e+03 9 2.77769064e+02 2.32933835e+03 -5.48413814e+01 | 2.77769064e+02 2.32933835e+03 -5.48413814e+01 10 8.59663283e+03 -1.17122465e+05 -2.58676368e+05 | 8.59663283e+03 -1.17122465e+05 -2.58676368e+05 11 -8.46407225e+03 1.17163447e+05 2.58614225e+05 | -8.46407225e+03 1.17163447e+05 2.58614225e+05 12 -9.05378203e+04 -3.99370810e+04 -7.24219910e+04 | -9.05378203e+04 -3.99370810e+04 -7.24219910e+04 13 9.15394169e+04 3.88910888e+04 7.36088699e+04 | 9.15394169e+04 3.88910888e+04 7.36088699e+04 14 3.21550360e+03 1.00422676e+03 -4.20194481e+02 | 3.21550360e+03 1.00422676e+03 -4.20194481e+02 15 -1.34795194e+03 1.72416416e+03 -1.40265246e+03 | -1.34795194e+03 1.72416416e+03 -1.40265246e+03 16 -5.87031412e+02 -5.52720552e+02 -6.59363318e+02 | -5.87031412e+02 -5.52720552e+02 -6.59363318e+02 17 2.25843803e+04 -7.73877213e+03 -1.53665194e+04 | 2.25843803e+04 -7.73877213e+03 -1.53665194e+04 18 -2.40643593e+04 -1.81874696e+04 -3.31376649e+04 | -2.40643593e+04 -1.81874696e+04 -3.31376649e+04 19 2.41400215e+04 1.83922350e+04 3.29350942e+04 | 2.41400215e+04 1.83922350e+04 3.29350942e+04 20 -2.84680382e+02 2.31059745e+02 8.45598473e+02 | -2.84680382e+02 2.31059745e+02 8.45598473e+02 21 -1.54954577e+04 -1.55224475e+04 1.37030833e+04 | -1.54954577e+04 -1.55224475e+04 1.37030833e+04 22 -2.26162323e+04 8.55984669e+03 1.58975910e+04 | -2.26162323e+04 8.55984669e+03 1.58975910e+04 23 -1.48137228e+02 1.48278717e+02 -1.36782119e+02 | -1.48137228e+02 1.48278717e+02 -1.36782119e+02 24 6.14983202e+03 1.07306375e+04 -4.99585263e+03 | 6.14983202e+03 1.07306375e+04 -4.99585263e+03 25 -2.02458564e+04 -3.80329609e+04 2.40886937e+04 | -2.02458564e+04 -3.80329609e+04 2.40886937e+04 26 2.07641220e+04 4.02549021e+04 -2.58882144e+04 | 2.07641220e+04 4.02549021e+04 -2.58882144e+04 27 2.04892944e+02 1.20660262e+02 1.58188168e+02 | 2.04892944e+02 1.20660262e+02 1.58188168e+02 28 4.01367852e+02 -7.04147544e+02 7.55817061e+02 | 4.01367852e+02 -7.04147544e+02 7.55817061e+02 29 3.56443201e+02 -1.85488822e+02 -3.71572565e+02 | 3.56443201e+02 -1.85488822e+02 -3.71572565e+02 30 9.59781709e+03 5.34314864e+03 -2.53932685e+04 | 9.59781709e+03 5.34314864e+03 -2.53932685e+04 31 7.70956077e+03 8.97021621e+03 7.52650159e+03 | 7.70956077e+03 8.97021621e+03 7.52650159e+03 32 -4.75236952e+02 -2.82522034e+02 -4.02583725e+02 | -4.75236952e+02 -2.82522034e+02 -4.02583725e+02 33 -1.30182714e+02 8.02759279e+02 -6.99193354e+02 | -1.30182714e+02 8.02759279e+02 -6.99193354e+02 34 -2.51842569e+04 5.19742501e+04 1.60176019e+04 | -2.51842569e+04 5.19742501e+04 1.60176019e+04 35 -2.08331410e+04 -3.15064550e+04 3.51604846e+04 | -2.08331410e+04 -3.15064550e+04 3.51604846e+04 36 -1.19455497e+02 -2.14734725e+03 -1.28148017e+03 | -1.19455497e+02 -2.14734725e+03 -1.28148017e+03 37 9.02703998e+02 1.48815180e+03 2.09678721e+03 | 9.02703998e+02 1.48815180e+03 2.09678721e+03 38 -3.65585705e+02 -1.38992613e+02 2.33877150e+02 | -3.65585705e+02 -1.38992613e+02 2.33877150e+02 39 -4.18405251e+03 -6.21013514e+03 5.47936270e+03 | -4.18405251e+03 -6.21013514e+03 5.47936270e+03 40 3.51604385e+03 -4.46263036e+03 2.46715830e+03 | 3.51604385e+03 -4.46263036e+03 2.46715830e+03 41 3.65756097e+03 -6.04815331e+04 -2.25477819e+04 | 3.65756097e+03 -6.04815331e+04 -2.25477819e+04 42 -6.30540623e+04 -4.34623560e+04 -5.19114373e+04 | -6.30540623e+04 -4.34623560e+04 -5.19114373e+04 43 8.67902667e+04 5.78989631e+04 4.09864595e+04 | 8.67902667e+04 5.78989631e+04 4.09864595e+04 44 -5.78472392e+04 -6.28200907e+04 -7.24102308e+04 | -5.78472392e+04 -6.28200907e+04 -7.24102308e+04 45 5.79489389e+04 6.26825521e+04 7.25406265e+04 | 5.79489389e+04 6.26825521e+04 7.25406265e+04 46 -1.96882035e+04 4.02469769e+04 3.81947471e+04 | -1.96882035e+04 4.02469769e+04 3.81947471e+04 47 -1.19575569e+04 -5.73915701e+03 1.29900609e+04 | -1.19575569e+04 -5.73915701e+03 1.29900609e+04 48 -5.41793345e+04 -7.34853363e+04 -8.55283150e+04 | -5.41793345e+04 -7.34853363e+04 -8.55283150e+04 49 5.32261711e+04 7.57111971e+04 8.67946166e+04 | 5.32261711e+04 7.57111971e+04 8.67946166e+04 50 -3.32326979e+03 -2.29376915e+03 1.43076895e+02 | -3.32326979e+03 -2.29376915e+03 1.43076895e+02 51 1.44199635e+03 4.65345416e+03 3.42523646e+03 | 1.44199635e+03 4.65345416e+03 3.42523646e+03 52 -2.80130202e+03 2.20610577e+03 -8.03600779e+03 | -2.80130202e+03 2.20610577e+03 -8.03600779e+03 53 5.56824942e+03 1.81592510e+03 3.71738531e+03 | 5.56824942e+03 1.81592510e+03 3.71738531e+03 54 -2.28332994e+04 -1.38888348e+04 -1.75998861e+04 | -2.28332994e+04 -1.38888348e+04 -1.75998861e+04 55 2.26811852e+04 1.41747206e+04 1.79759122e+04 | 2.26811852e+04 1.41747206e+04 1.79759122e+04 56 1.57406103e+04 3.49442059e+04 -3.66611409e+04 | 1.57406103e+04 3.49442059e+04 -3.66611409e+04 57 -1.73426732e+04 -1.46913852e+04 2.72306647e+04 | -1.73426732e+04 -1.46913852e+04 2.72306647e+04 58 1.67151299e+04 9.58569526e+03 -3.18875926e+04 | 1.67151299e+04 9.58569526e+03 -3.18875926e+04 59 1.92826205e+03 3.95929918e+03 4.11268080e+03 | 1.92826205e+03 3.95929918e+03 4.11268080e+03 60 1.22314503e+04 6.34490965e+03 -1.18866878e+04 | 1.22314503e+04 6.34490965e+03 -1.18866878e+04 61 8.70795731e-02 -5.02860188e+00 7.61943407e-01 | 8.70795731e-02 -5.02860188e+00 7.61943407e-01 62 -3.07146699e+04 -2.33067512e+04 -3.72022518e+04 | -3.07146699e+04 -2.33067512e+04 -3.72022518e+04 63 3.13491133e+04 2.66863022e+04 3.79358159e+04 | 3.13491133e+04 2.66863022e+04 3.79358159e+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 = [47, 12, 23, 48, 30, 46, 26, 39, 18, 24, 42, 34, 1, 61, 62, 57, 35, 27, 8, 32, 50, 56, 28, 2, 9, 51, 6, 17, 22, 40, 4, 63, 19, 58, 11, 16, 49, 45, 43, 7, 29, 44, 10, 38, 41, 37, 5, 0, 3, 36, 20, 25, 54, 55, 52, 53, 21, 15, 33, 60, 59, 13, 14, 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)) = 192568.985985 V(r_1,...,r_N) = 192568.985985 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.89263756e+02 -1.41466394e+03 -1.82972415e+03 | -4.89263756e+02 -1.41466394e+03 -1.82972415e+03 1 4.98458506e+02 1.42073285e+03 1.83712811e+03 | 4.98458506e+02 1.42073285e+03 1.83712811e+03 2 -9.95494933e+02 -6.80187266e+02 -1.05550528e+03 | -9.95494933e+02 -6.80187266e+02 -1.05550528e+03 3 -8.01007108e+03 -5.61045767e+02 -9.22943951e+03 | -8.01007108e+03 -5.61045767e+02 -9.22943951e+03 4 -6.21844940e+03 -3.71713514e+04 -1.20549231e+04 | -6.21844940e+03 -3.71713514e+04 -1.20549231e+04 5 6.19137045e+03 3.71882924e+04 1.20359948e+04 | 6.19137045e+03 3.71882924e+04 1.20359948e+04 6 -5.36970296e+00 -1.74348903e+01 -1.77142571e+01 | -5.36970296e+00 -1.74348903e+01 -1.77142571e+01 7 4.61880236e+03 -4.37588351e+03 -4.52532293e+03 | 4.61880236e+03 -4.37588351e+03 -4.52532293e+03 8 -3.46982248e+00 7.83435123e+00 7.92256567e+00 | -3.46982248e+00 7.83435123e+00 7.92256567e+00 9 -4.74245106e+02 4.57332292e+02 -2.41618657e+02 | -4.74245106e+02 4.57332292e+02 -2.41618657e+02 10 -2.29294741e+03 -2.52764774e+03 -5.25716665e+03 | -2.29294741e+03 -2.52764774e+03 -5.25716665e+03 11 2.29973125e+03 2.49870456e+03 5.25061872e+03 | 2.29973125e+03 2.49870456e+03 5.25061872e+03 12 4.82376361e+02 -4.68505625e+02 2.42153944e+02 | 4.82376361e+02 -4.68505625e+02 2.42153944e+02 13 3.13859501e+05 -1.03593246e+06 -1.14757093e+06 | 3.13859501e+05 -1.03593246e+06 -1.14757093e+06 14 8.91727611e+03 1.22796401e+03 1.02271343e+04 | 8.91727611e+03 1.22796401e+03 1.02271343e+04 15 -2.87726161e+01 9.29563283e+01 2.99829736e+01 | -2.87726161e+01 9.29563283e+01 2.99829736e+01 16 -3.04239588e+02 -1.89629093e+02 -2.71052899e+01 | -3.04239588e+02 -1.89629093e+02 -2.71052899e+01 17 2.73739861e+02 2.29446903e+02 -5.00487742e+01 | 2.73739861e+02 2.29446903e+02 -5.00487742e+01 18 -3.39363970e+02 -3.94406323e+02 -1.52088867e+02 | -3.39363970e+02 -3.94406323e+02 -1.52088867e+02 19 3.40874522e+02 3.86531864e+02 1.58090244e+02 | 3.40874522e+02 3.86531864e+02 1.58090244e+02 20 -1.37156480e+02 -3.41189665e+02 -7.99491135e+01 | -1.37156480e+02 -3.41189665e+02 -7.99491135e+01 21 2.07899601e+02 2.14459078e+02 -1.49944912e+01 | 2.07899601e+02 2.14459078e+02 -1.49944912e+01 22 -4.75513316e+03 -3.28445566e+03 -1.20563339e+03 | -4.75513316e+03 -3.28445566e+03 -1.20563339e+03 23 4.76193307e+03 3.27545247e+03 1.20787699e+03 | 4.76193307e+03 3.27545247e+03 1.20787699e+03 24 1.86627822e+00 2.50473702e+00 5.66544654e+00 | 1.86627822e+00 2.50473702e+00 5.66544654e+00 25 -2.26103586e+04 1.26531784e+04 -2.84285612e+04 | -2.26103586e+04 1.26531784e+04 -2.84285612e+04 26 9.26851675e+00 3.54424898e+01 -3.59410538e+01 | 9.26851675e+00 3.54424898e+01 -3.59410538e+01 27 7.67583228e+00 1.49844926e+02 -1.21295380e+02 | 7.67583228e+00 1.49844926e+02 -1.21295380e+02 28 2.25707670e+04 -1.26656238e+04 2.84940960e+04 | 2.25707670e+04 -1.26656238e+04 2.84940960e+04 29 -1.88047504e+01 -1.50210985e+02 1.27513901e+02 | -1.88047504e+01 -1.50210985e+02 1.27513901e+02 30 -1.35879537e+03 -1.57972024e+03 -1.36323262e+03 | -1.35879537e+03 -1.57972024e+03 -1.36323262e+03 31 8.17324928e+02 2.66851417e+03 2.09912235e+02 | 8.17324928e+02 2.66851417e+03 2.09912235e+02 32 6.00328805e+00 5.45527251e+00 -4.61825370e-01 | 6.00328805e+00 5.45527251e+00 -4.61825370e-01 33 -6.31442188e+01 5.21270434e+03 -1.58182276e+03 | -6.31442188e+01 5.21270434e+03 -1.58182276e+03 34 2.48489878e+01 -1.46962671e+01 1.53579701e+01 | 2.48489878e+01 -1.46962671e+01 1.53579701e+01 35 6.04388233e+01 -3.91409643e+02 5.46305120e+02 | 6.04388233e+01 -3.91409643e+02 5.46305120e+02 36 6.45789566e+01 -5.20669009e+03 1.58062401e+03 | 6.45789566e+01 -5.20669009e+03 1.58062401e+03 37 -3.58538134e+00 -2.81219463e+00 -4.78820213e+00 | -3.58538134e+00 -2.81219463e+00 -4.78820213e+00 38 -3.86653956e+01 -9.42877518e+01 -7.45376352e+01 | -3.86653956e+01 -9.42877518e+01 -7.45376352e+01 39 4.74085665e+01 9.52748597e+01 6.66304169e+01 | 4.74085665e+01 9.52748597e+01 6.66304169e+01 40 2.78297255e+01 2.78044433e-01 6.90014753e-01 | 2.78297255e+01 2.78044433e-01 6.90014753e-01 41 -2.36095932e+01 -1.37176000e+01 2.31381411e+01 | -2.36095932e+01 -1.37176000e+01 2.31381411e+01 42 -3.13741447e+05 1.03589523e+06 1.14760476e+06 | -3.13741447e+05 1.03589523e+06 1.14760476e+06 43 3.03172328e+05 -2.91309467e+05 -2.62758567e+05 | 3.03172328e+05 -2.91309467e+05 -2.62758567e+05 44 -1.85569634e+04 -7.70323669e+03 -2.18788935e+04 | -1.85569634e+04 -7.70323669e+03 -2.18788935e+04 45 1.85524573e+04 7.71032942e+03 2.18741386e+04 | 1.85524573e+04 7.71032942e+03 2.18741386e+04 46 8.52056139e+01 -3.41435844e+02 6.68447873e+02 | 8.52056139e+01 -3.41435844e+02 6.68447873e+02 47 7.30387481e+01 3.22125982e+00 7.11725245e+01 | 7.30387481e+01 3.22125982e+00 7.11725245e+01 48 -4.63678247e+03 4.40831592e+03 4.53857794e+03 | -4.63678247e+03 4.40831592e+03 4.53857794e+03 49 -5.46421700e+02 -2.60136122e+02 -6.35792639e+01 | -5.46421700e+02 -2.60136122e+02 -6.35792639e+01 50 1.07896068e+02 1.43300367e+01 -1.17426455e+03 | 1.07896068e+02 1.43300367e+01 -1.17426455e+03 51 4.09491619e+02 4.99534319e+02 1.18558812e+03 | 4.09491619e+02 4.99534319e+02 1.18558812e+03 52 2.42178485e+01 -1.78983639e+02 2.13367922e+02 | 2.42178485e+01 -1.78983639e+02 2.13367922e+02 53 -1.00271812e+01 -7.81983436e+00 -9.36824328e-01 | -1.00271812e+01 -7.81983436e+00 -9.36824328e-01 54 -3.51098912e+02 -3.05939479e+02 -3.90528512e+02 | -3.51098912e+02 -3.05939479e+02 -3.90528512e+02 55 3.54437388e+02 3.02861326e+02 3.87815929e+02 | 3.54437388e+02 3.02861326e+02 3.87815929e+02 56 -2.20955976e+02 7.28265937e+02 -1.29180288e+03 | -2.20955976e+02 7.28265937e+02 -1.29180288e+03 57 -3.95029821e+01 -3.79414151e+02 6.19618607e+01 | -3.95029821e+01 -3.79414151e+02 6.19618607e+01 58 -2.57518459e+02 -1.50195166e+03 7.39835799e+01 | -2.57518459e+02 -1.50195166e+03 7.39835799e+01 59 8.28563568e+02 7.69681214e+02 1.00074832e+03 | 8.28563568e+02 7.69681214e+02 1.00074832e+03 60 -3.03175859e+05 2.91305575e+05 2.62748247e+05 | -3.03175859e+05 2.91305575e+05 2.62748247e+05 61 -4.38761268e-01 2.90419607e+00 -5.49754117e-01 | -4.38761268e-01 2.90419607e+00 -5.49754117e-01 62 -1.68850439e+01 -2.76061087e+01 -3.09733978e+01 | -1.68850439e+01 -2.76061087e+01 -3.09733978e+01 63 2.72312015e+01 3.08595999e+01 1.72619303e+01 | 2.72312015e+01 3.08595999e+01 1.72619303e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [7, 29, 3, 2, 38, 19, 9, 0, 12, 6, 62, 42, 8, 30, 47, 52, 24, 54, 20, 5, 18, 43, 49, 51, 16, 56, 33, 28, 27, 1, 13, 46, 61, 26, 41, 53, 37, 36, 4, 60, 50, 34, 11, 21, 48, 55, 31, 14, 44, 22, 40, 23, 15, 35, 17, 45, 25, 58, 57, 63, 39, 32, 10, 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)) = 842543.909048 V(r_1,...,r_N) = 842543.909048 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.26300410e+03 -3.90423130e+03 -2.15981085e+03 | -1.26300410e+03 -3.90423130e+03 -2.15981085e+03 1 -6.08131471e+02 2.59461125e+03 2.69593386e+03 | -6.08131471e+02 2.59461125e+03 2.69593386e+03 2 2.20075422e+03 7.94912673e+02 -1.35947863e+03 | 2.20075422e+03 7.94912673e+02 -1.35947863e+03 3 -9.32385543e+05 -4.48404324e+05 6.69668889e+05 | -9.32385543e+05 -4.48404324e+05 6.69668889e+05 4 -8.47137346e+03 -2.71510318e+04 -2.51861828e+04 | -8.47137346e+03 -2.71510318e+04 -2.51861828e+04 5 6.51819433e+04 -3.15843279e+04 -6.37775342e+04 | 6.51819433e+04 -3.15843279e+04 -6.37775342e+04 6 -5.71081600e+02 4.11387729e+02 6.19830731e+02 | -5.71081600e+02 4.11387729e+02 6.19830731e+02 7 -1.51825287e+06 2.24906630e+06 -1.09053036e+06 | -1.51825287e+06 2.24906630e+06 -1.09053036e+06 8 -5.72955872e+02 -3.95719569e+02 -3.18738801e+02 | -5.72955872e+02 -3.95719569e+02 -3.18738801e+02 9 5.02644761e+03 -9.60744470e+03 -1.13964027e+04 | 5.02644761e+03 -9.60744470e+03 -1.13964027e+04 10 -5.92535441e+01 -5.26590518e+01 -8.74432262e+01 | -5.92535441e+01 -5.26590518e+01 -8.74432262e+01 11 7.18815511e+01 3.30559578e+01 7.68153635e+01 | 7.18815511e+01 3.30559578e+01 7.68153635e+01 12 1.57541539e+03 -2.37631126e+03 1.03108755e+03 | 1.57541539e+03 -2.37631126e+03 1.03108755e+03 13 7.72749047e+02 5.43375777e+02 3.94248350e+02 | 7.72749047e+02 5.43375777e+02 3.94248350e+02 14 -6.72387257e+03 1.18090002e+04 1.01865246e+04 | -6.72387257e+03 1.18090002e+04 1.01865246e+04 15 5.71444386e+04 -5.91480987e+05 5.69503575e+05 | 5.71444386e+04 -5.91480987e+05 5.69503575e+05 16 -1.75615920e+01 -3.26809441e+01 -2.48960040e+01 | -1.75615920e+01 -3.26809441e+01 -2.48960040e+01 17 -2.13540731e+02 4.13808763e+02 -3.58643241e+02 | -2.13540731e+02 4.13808763e+02 -3.58643241e+02 18 3.06324582e+01 3.49645748e+01 -1.17521954e+02 | 3.06324582e+01 3.49645748e+01 -1.17521954e+02 19 -5.72309531e+00 1.44249728e+01 -6.17594504e+00 | -5.72309531e+00 1.44249728e+01 -6.17594504e+00 20 9.67803413e+03 2.07256509e+04 -2.21135295e+04 | 9.67803413e+03 2.07256509e+04 -2.21135295e+04 21 -9.51590418e+02 4.32059825e+01 -1.32321902e+03 | -9.51590418e+02 4.32059825e+01 -1.32321902e+03 22 -1.79287436e+06 -1.82226269e+06 -3.99499646e+05 | -1.79287436e+06 -1.82226269e+06 -3.99499646e+05 23 1.79154154e+06 1.82402595e+06 3.98468494e+05 | 1.79154154e+06 1.82402595e+06 3.98468494e+05 24 9.31227706e+05 4.46985890e+05 -6.69959584e+05 | 9.31227706e+05 4.46985890e+05 -6.69959584e+05 25 -4.57884500e+04 -1.92510016e+04 2.15257925e+04 | -4.57884500e+04 -1.92510016e+04 2.15257925e+04 26 4.62446035e+04 1.97763005e+04 -2.20786943e+04 | 4.62446035e+04 1.97763005e+04 -2.20786943e+04 27 6.36459626e+02 1.06270355e+03 4.58797222e+02 | 6.36459626e+02 1.06270355e+03 4.58797222e+02 28 -5.81124996e+04 5.90406648e+05 -5.69599388e+05 | -5.81124996e+04 5.90406648e+05 -5.69599388e+05 29 1.03035973e+03 9.29019098e+02 5.59612823e+02 | 1.03035973e+03 9.29019098e+02 5.59612823e+02 30 -1.28504187e+03 -2.79103771e+03 -2.68055540e+03 | -1.28504187e+03 -2.79103771e+03 -2.68055540e+03 31 2.23679198e+03 3.97687726e+03 1.65889713e+03 | 2.23679198e+03 3.97687726e+03 1.65889713e+03 32 -1.37442765e+02 -1.75694110e+02 -1.57003021e+02 | -1.37442765e+02 -1.75694110e+02 -1.57003021e+02 33 1.16950477e+03 7.82863843e+03 -1.71519520e+04 | 1.16950477e+03 7.82863843e+03 -1.71519520e+04 34 1.45289755e+06 -2.21171992e+06 1.20169392e+06 | 1.45289755e+06 -2.21171992e+06 1.20169392e+06 35 -4.49295927e+03 -2.59481283e+04 1.60837725e+04 | -4.49295927e+03 -2.59481283e+04 1.60837725e+04 36 3.32681934e+03 -1.06051712e+04 1.43310609e+04 | 3.32681934e+03 -1.06051712e+04 1.43310609e+04 37 -4.44790719e+04 -1.70188916e+04 3.84130928e+04 | -4.44790719e+04 -1.70188916e+04 3.84130928e+04 38 -6.29555924e+03 1.74398316e+03 2.31567937e+03 | -6.29555924e+03 1.74398316e+03 2.31567937e+03 39 -4.46495845e+01 -3.59536618e+01 1.85341668e+02 | -4.46495845e+01 -3.59536618e+01 1.85341668e+02 40 1.44053666e+01 -2.36927118e+03 -1.42553069e+03 | 1.44053666e+01 -2.36927118e+03 -1.42553069e+03 41 1.31808761e+03 1.48640819e+03 -1.11658223e+03 | 1.31808761e+03 1.48640819e+03 -1.11658223e+03 42 1.95147177e+02 1.42455865e+02 -4.07767411e+01 | 1.95147177e+02 1.42455865e+02 -4.07767411e+01 43 1.25301685e+05 -1.35933518e+05 1.11471848e+04 | 1.25301685e+05 -1.35933518e+05 1.11471848e+04 44 -9.65519857e+03 -1.23717481e+04 -6.12710541e+03 | -9.65519857e+03 -1.23717481e+04 -6.12710541e+03 45 9.63637360e+03 1.23914845e+04 6.10933725e+03 | 9.63637360e+03 1.23914845e+04 6.10933725e+03 46 4.46481062e+04 1.85372563e+04 -3.46307836e+04 | 4.46481062e+04 1.85372563e+04 -3.46307836e+04 47 -3.32339625e+02 -2.47209082e+02 4.32565287e+02 | -3.32339625e+02 -2.47209082e+02 4.32565287e+02 48 -4.89019596e+02 1.80430837e+02 -4.83245617e+01 | -4.89019596e+02 1.80430837e+02 -4.83245617e+01 49 3.59960335e+01 7.90229910e+01 -1.09113801e+02 | 3.59960335e+01 7.90229910e+01 -1.09113801e+02 50 7.79786863e+02 -1.58129161e+03 9.60995538e+02 | 7.79786863e+02 -1.58129161e+03 9.60995538e+02 51 1.12177356e+02 2.41501975e+02 3.48464044e+02 | 1.12177356e+02 2.41501975e+02 3.48464044e+02 52 -1.37361326e+02 -8.23874568e+01 7.77328901e+01 | -1.37361326e+02 -8.23874568e+01 7.77328901e+01 53 2.13650774e+01 3.71666841e+01 1.50605839e+02 | 2.13650774e+01 3.71666841e+01 1.50605839e+02 54 -8.15311728e+02 -9.92822835e+01 -8.70191080e+02 | -8.15311728e+02 -9.92822835e+01 -8.70191080e+02 55 7.46452177e+02 2.87460773e+02 9.70574814e+02 | 7.46452177e+02 2.87460773e+02 9.70574814e+02 56 -1.11140663e+03 2.25182855e+04 -1.60072588e+04 | -1.11140663e+03 2.25182855e+04 -1.60072588e+04 57 -3.54408659e+04 2.67621933e+04 -4.58869958e+04 | -3.54408659e+04 2.67621933e+04 -4.58869958e+04 58 -9.35259464e+02 7.67029468e+00 -3.67020866e+02 | -9.35259464e+02 7.67029468e+00 -3.67020866e+02 59 9.67415624e+02 2.37078070e+02 3.76139484e+02 | 9.67415624e+02 2.37078070e+02 3.76139484e+02 60 -8.58794459e+04 1.07824358e+05 3.01683105e+04 | -8.58794459e+04 1.07824358e+05 3.01683105e+04 61 2.56665992e+03 3.43636381e+03 5.94781762e+03 | 2.56665992e+03 3.43636381e+03 5.94781762e+03 62 -3.06440140e+02 1.81504263e+01 -6.91536751e+01 | -3.06440140e+02 1.81504263e+01 -6.91536751e+01 63 3.71895594e+02 7.49275378e+01 2.45030068e+01 | 3.71895594e+02 7.49275378e+01 2.45030068e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [56, 27, 59, 4, 3, 24, 18, 41, 16, 52, 48, 60, 46, 36, 20, 51, 8, 44, 6, 47, 14, 43, 34, 58, 5, 30, 31, 1, 29, 28, 25, 26, 37, 61, 22, 55, 13, 32, 53, 40, 39, 7, 45, 21, 17, 42, 12, 19, 10, 57, 54, 15, 9, 38, 50, 35, 0, 49, 23, 2, 11, 33, 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)) = 106064.202367 V(r_1,...,r_N) = 106064.202367 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.27305720e+00 2.97896666e+00 3.10261903e+00 | 3.27305720e+00 2.97896666e+00 3.10261903e+00 1 1.06553534e+00 -1.28051848e-01 5.51691872e+00 | 1.06553534e+00 -1.28051848e-01 5.51691872e+00 2 -5.70615217e-01 1.09955996e+00 3.79155074e+00 | -5.70615217e-01 1.09955996e+00 3.79155074e+00 3 -2.03958001e+00 -6.67324078e-02 7.20431133e+00 | -2.03958001e+00 -6.67324078e-02 7.20431133e+00 4 -1.13704679e+03 -2.38436918e+04 -3.94149598e+03 | -1.13704679e+03 -2.38436918e+04 -3.94149598e+03 5 5.97339037e+02 2.37035598e+04 3.92057664e+03 | 5.97339037e+02 2.37035598e+04 3.92057664e+03 6 2.18633309e+00 -2.16250960e+01 -7.97176464e+00 | 2.18633309e+00 -2.16250960e+01 -7.97176464e+00 7 -1.67527572e+02 -8.86480970e+01 -9.01134956e+01 | -1.67527572e+02 -8.86480970e+01 -9.01134956e+01 8 9.51672042e-01 3.47868817e+00 3.58963997e+00 | 9.51672042e-01 3.47868817e+00 3.58963997e+00 9 -2.58320658e+04 -6.87282976e+04 8.05054220e+03 | -2.58320658e+04 -6.87282976e+04 8.05054220e+03 10 2.58310956e+04 6.87319229e+04 -8.03947291e+03 | 2.58310956e+04 6.87319229e+04 -8.03947291e+03 11 -6.56351091e+00 -4.33162763e-01 2.33370974e+00 | -6.56351091e+00 -4.33162763e-01 2.33370974e+00 12 -6.18176351e+05 -1.17270702e+05 -4.32743658e+05 | -6.18176351e+05 -1.17270702e+05 -4.32743658e+05 13 6.18163974e+05 1.17278885e+05 4.32745309e+05 | 6.18163974e+05 1.17278885e+05 4.32745309e+05 14 5.40000377e+02 1.49823499e+02 2.19183107e+01 | 5.40000377e+02 1.49823499e+02 2.19183107e+01 15 4.55635335e+03 -2.39344316e+03 -3.52582835e+03 | 4.55635335e+03 -2.39344316e+03 -3.52582835e+03 16 -1.18705775e+04 -2.56559779e+04 6.49157646e+02 | -1.18705775e+04 -2.56559779e+04 6.49157646e+02 17 1.18763407e+04 2.56563387e+04 -6.42049088e+02 | 1.18763407e+04 2.56563387e+04 -6.42049088e+02 18 7.92616184e-01 -1.33350156e+00 3.29463072e+00 | 7.92616184e-01 -1.33350156e+00 3.29463072e+00 19 -8.32941641e+00 1.43889355e+01 -2.30162018e+01 | -8.32941641e+00 1.43889355e+01 -2.30162018e+01 20 1.68191357e+02 8.50832863e+01 -3.92699942e+01 | 1.68191357e+02 8.50832863e+01 -3.92699942e+01 21 -1.06856947e+01 -1.27859969e+01 8.96572997e+00 | -1.06856947e+01 -1.27859969e+01 8.96572997e+00 22 3.23657237e+00 -4.42486341e+00 -3.33234277e+00 | 3.23657237e+00 -4.42486341e+00 -3.33234277e+00 23 2.45285181e+00 -1.92130429e+00 2.03465036e+00 | 2.45285181e+00 -1.92130429e+00 2.03465036e+00 24 5.95742295e+00 3.31870686e+00 3.79669920e+00 | 5.95742295e+00 3.31870686e+00 3.79669920e+00 25 -7.69307734e+03 -1.42521456e+04 1.49562349e+04 | -7.69307734e+03 -1.42521456e+04 1.49562349e+04 26 7.68834428e+03 1.42495819e+04 -1.49483339e+04 | 7.68834428e+03 1.42495819e+04 -1.49483339e+04 27 -3.30944429e+00 -2.53058158e+00 -2.31875994e-01 | -3.30944429e+00 -2.53058158e+00 -2.31875994e-01 28 -2.69489652e+00 -9.92788992e-01 -2.27984190e-01 | -2.69489652e+00 -9.92788992e-01 -2.27984190e-01 29 -6.34477152e+00 -3.26786672e-01 -2.41900583e-01 | -6.34477152e+00 -3.26786672e-01 -2.41900583e-01 30 2.11046559e+01 -1.09079329e+01 1.40578023e+01 | 2.11046559e+01 -1.09079329e+01 1.40578023e+01 31 -2.38322006e+03 5.08332704e+03 -2.64256518e+03 | -2.38322006e+03 5.08332704e+03 -2.64256518e+03 32 4.45252723e+00 4.81891803e+00 1.49753477e+00 | 4.45252723e+00 4.81891803e+00 1.49753477e+00 33 3.18743620e+00 3.30789008e+00 -1.83418524e+00 | 3.18743620e+00 3.30789008e+00 -1.83418524e+00 34 -1.12687768e+02 -2.71964138e+02 -4.17424701e+02 | -1.12687768e+02 -2.71964138e+02 -4.17424701e+02 35 1.51457024e+02 1.94175182e+02 2.37916917e+02 | 1.51457024e+02 1.94175182e+02 2.37916917e+02 36 -1.24327585e+00 6.16691040e+00 -2.17155333e+00 | -1.24327585e+00 6.16691040e+00 -2.17155333e+00 37 -1.12577750e+00 1.81482472e+00 -5.17043447e+00 | -1.12577750e+00 1.81482472e+00 -5.17043447e+00 38 -1.78417857e+02 3.53204623e+01 -2.89569081e+02 | -1.78417857e+02 3.53204623e+01 -2.89569081e+02 39 1.82329794e+02 -4.06928964e+01 2.97091308e+02 | 1.82329794e+02 -4.06928964e+01 2.97091308e+02 40 -2.38317924e+04 -2.35353200e+04 -8.94392624e+03 | -2.38317924e+04 -2.35353200e+04 -8.94392624e+03 41 -1.42284333e+05 -1.33989986e+05 1.37119871e+05 | -1.42284333e+05 -1.33989986e+05 1.37119871e+05 42 1.66883299e+05 1.57065913e+05 -1.30018674e+05 | 1.66883299e+05 1.57065913e+05 -1.30018674e+05 43 1.25552841e+01 -2.19303267e+01 -1.48406398e+01 | 1.25552841e+01 -2.19303267e+01 -1.48406398e+01 44 1.04667139e+02 -1.84775790e+02 1.91220909e+02 | 1.04667139e+02 -1.84775790e+02 1.91220909e+02 45 -3.34739067e+00 1.53122797e+00 -3.58638867e+00 | -3.34739067e+00 1.53122797e+00 -3.58638867e+00 46 -8.97797119e+02 6.18663240e+02 1.60265456e+03 | -8.97797119e+02 6.18663240e+02 1.60265456e+03 47 -6.85263211e+03 -9.44411480e+03 4.07639295e+03 | -6.85263211e+03 -9.44411480e+03 4.07639295e+03 48 2.23261670e+01 2.33265627e+01 1.23941073e+02 | 2.23261670e+01 2.33265627e+01 1.23941073e+02 49 2.39106480e+02 -5.00655485e+02 -3.98061346e+02 | 2.39106480e+02 -5.00655485e+02 -3.98061346e+02 50 -1.67567333e+02 -1.98617440e+03 -9.17094626e+02 | -1.67567333e+02 -1.98617440e+03 -9.17094626e+02 51 1.69048254e+02 1.98003681e+03 9.15515436e+02 | 1.69048254e+02 1.98003681e+03 9.15515436e+02 52 -3.91645889e+01 7.91290763e+01 1.72665449e+02 | -3.91645889e+01 7.91290763e+01 1.72665449e+02 53 4.63602144e+00 9.14031987e-01 -6.70753765e+00 | 4.63602144e+00 9.14031987e-01 -6.70753765e+00 54 -2.34082947e+02 5.02371174e+02 3.98322577e+02 | -2.34082947e+02 5.02371174e+02 3.98322577e+02 55 -1.00157932e-01 -2.66436221e+00 -2.31317901e+00 | -1.00157932e-01 -2.66436221e+00 -2.31317901e+00 56 -4.55818556e+03 2.38207375e+03 3.51756832e+03 | -4.55818556e+03 2.38207375e+03 3.51756832e+03 57 6.91301176e-01 2.30824189e+00 1.39354489e+01 | 6.91301176e-01 2.30824189e+00 1.39354489e+01 58 2.38036108e+03 -5.09125371e+03 2.64159709e+03 | 2.38036108e+03 -5.09125371e+03 2.64159709e+03 59 -2.87642785e+00 -1.70537784e+00 -9.20228688e-01 | -2.87642785e+00 -1.70537784e+00 -9.20228688e-01 60 6.77170981e+03 9.35908839e+03 -4.07358862e+03 | 6.77170981e+03 9.35908839e+03 -4.07358862e+03 61 7.66128624e+01 1.47122954e+02 3.59579667e+01 | 7.66128624e+01 1.47122954e+02 3.59579667e+01 62 4.78203131e+01 -2.77697488e+03 -2.56981566e+03 | 4.78203131e+01 -2.77697488e+03 -2.56981566e+03 63 -5.11625442e+01 2.76672660e+03 2.56593193e+03 | -5.11625442e+01 2.76672660e+03 2.56593193e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [10, 2, 1, 26, 42, 12, 28, 17, 29, 52, 0, 15, 5, 57, 18, 11, 43, 7, 14, 53, 34, 62, 39, 47, 60, 44, 3, 33, 6, 8, 45, 41, 55, 27, 20, 61, 63, 58, 40, 22, 38, 31, 4, 16, 25, 30, 51, 23, 50, 54, 48, 46, 9, 19, 49, 32, 59, 13, 37, 56, 24, 35, 21, 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)) = 15293305.6897 V(r_1,...,r_N) = 15293305.6897 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.42616400e+03 -2.58783179e+03 -2.39129148e+02 | -3.42616400e+03 -2.58783179e+03 -2.39129148e+02 1 -3.19044172e+03 -1.86972967e+03 -5.04474038e+02 | -3.19044172e+03 -1.86972967e+03 -5.04474038e+02 2 -1.39766140e+04 -1.91402254e+04 -2.56730016e+04 | -1.39766140e+04 -1.91402254e+04 -2.56730016e+04 3 1.60062068e+04 2.65705771e+04 2.36438779e+04 | 1.60062068e+04 2.65705771e+04 2.36438779e+04 4 2.19715506e+03 -2.91320386e+03 2.79370129e+03 | 2.19715506e+03 -2.91320386e+03 2.79370129e+03 5 -2.41546776e+05 -4.53142435e+05 5.11193012e+05 | -2.41546776e+05 -4.53142435e+05 5.11193012e+05 6 -2.87181296e+03 -1.88332034e+03 -9.06744332e+02 | -2.87181296e+03 -1.88332034e+03 -9.06744332e+02 7 -6.67586935e+03 5.03133417e+03 -1.18209618e+04 | -6.67586935e+03 5.03133417e+03 -1.18209618e+04 8 -6.30450306e+03 -6.48464537e+02 -1.94986966e+03 | -6.30450306e+03 -6.48464537e+02 -1.94986966e+03 9 -5.66021497e+04 -1.09951727e+05 4.28529303e+04 | -5.66021497e+04 -1.09951727e+05 4.28529303e+04 10 5.91343551e+04 1.13075768e+05 -5.17209117e+04 | 5.91343551e+04 1.13075768e+05 -5.17209117e+04 11 1.30761275e+03 2.28741015e+03 6.64243380e+02 | 1.30761275e+03 2.28741015e+03 6.64243380e+02 12 -5.85878418e+03 -1.38447508e+04 4.51144366e+03 | -5.85878418e+03 -1.38447508e+04 4.51144366e+03 13 8.47606911e+03 8.81250172e+03 5.40743870e+03 | 8.47606911e+03 8.81250172e+03 5.40743870e+03 14 2.38472617e+05 4.42985894e+05 -5.17829796e+05 | 2.38472617e+05 4.42985894e+05 -5.17829796e+05 15 5.06093408e+03 6.00383007e+03 5.20242401e+03 | 5.06093408e+03 6.00383007e+03 5.20242401e+03 16 -4.53298353e+02 -5.13269452e+02 -3.30906004e+02 | -4.53298353e+02 -5.13269452e+02 -3.30906004e+02 17 -3.67306817e+02 5.09034187e+02 -8.13026766e+02 | -3.67306817e+02 5.09034187e+02 -8.13026766e+02 18 -3.71105284e+02 -1.62186540e+02 -5.27330846e+02 | -3.71105284e+02 -1.62186540e+02 -5.27330846e+02 19 -3.04598207e+03 6.47810717e+03 8.53597752e+02 | -3.04598207e+03 6.47810717e+03 8.53597752e+02 20 -7.75289495e+06 -3.64799752e+06 -7.76768679e+06 | -7.75289495e+06 -3.64799752e+06 -7.76768679e+06 21 7.75154864e+06 3.64849914e+06 7.76685856e+06 | 7.75154864e+06 3.64849914e+06 7.76685856e+06 22 -9.74719454e+04 -7.57865169e+04 -7.69079341e+04 | -9.74719454e+04 -7.57865169e+04 -7.69079341e+04 23 8.78676330e+04 8.62517394e+04 6.16624625e+04 | 8.78676330e+04 8.62517394e+04 6.16624625e+04 24 1.47507681e+03 5.20037497e+02 -1.33751013e+03 | 1.47507681e+03 5.20037497e+02 -1.33751013e+03 25 -4.45659684e+04 2.07825631e+04 -7.04650688e+04 | -4.45659684e+04 2.07825631e+04 -7.04650688e+04 26 2.63233146e+04 1.98192812e+04 -2.61734955e+04 | 2.63233146e+04 1.98192812e+04 -2.61734955e+04 27 7.50758228e+02 1.48372586e+03 3.33321926e+02 | 7.50758228e+02 1.48372586e+03 3.33321926e+02 28 2.75301158e+04 -5.02328916e+04 9.50279187e+04 | 2.75301158e+04 -5.02328916e+04 9.50279187e+04 29 5.24687526e+03 -4.16414485e+02 -2.48263350e+03 | 5.24687526e+03 -4.16414485e+02 -2.48263350e+03 30 -6.90808191e+03 1.79338705e+03 -2.38940317e+02 | -6.90808191e+03 1.79338705e+03 -2.38940317e+02 31 -5.79922527e+06 3.11165102e+06 -4.79478160e+06 | -5.79922527e+06 3.11165102e+06 -4.79478160e+06 32 -1.02406551e+05 -6.06740371e+04 -2.06158352e+04 | -1.02406551e+05 -6.06740371e+04 -2.06158352e+04 33 8.88714142e+04 4.33889570e+04 3.01612724e+04 | 8.88714142e+04 4.33889570e+04 3.01612724e+04 34 2.15051927e+04 1.31334306e+04 2.32126215e+03 | 2.15051927e+04 1.31334306e+04 2.32126215e+03 35 -1.79010933e+05 1.01967746e+06 -6.23788330e+05 | -1.79010933e+05 1.01967746e+06 -6.23788330e+05 36 -2.95406092e+07 -1.75247203e+07 -2.82966430e+07 | -2.95406092e+07 -1.75247203e+07 -2.82966430e+07 37 2.95404056e+07 1.75240556e+07 2.82972203e+07 | 2.95404056e+07 1.75240556e+07 2.82972203e+07 38 -7.03318442e+02 -1.79529096e+01 -1.31956658e+02 | -7.03318442e+02 -1.79529096e+01 -1.31956658e+02 39 -1.29479258e+02 -3.54535118e+02 8.87871596e+02 | -1.29479258e+02 -3.54535118e+02 8.87871596e+02 40 -1.04089871e+03 -3.00882998e+03 -2.10663799e+03 | -1.04089871e+03 -3.00882998e+03 -2.10663799e+03 41 2.13741530e+03 2.08259515e+03 1.65949544e+03 | 2.13741530e+03 2.08259515e+03 1.65949544e+03 42 -7.00496488e+07 -4.63274949e+07 -7.04013448e+07 | -7.00496488e+07 -4.63274949e+07 -7.04013448e+07 43 7.00509863e+07 4.63257334e+07 7.03985223e+07 | 7.00509863e+07 4.63257334e+07 7.03985223e+07 44 -2.55392444e+03 -2.84653252e+03 -1.57437893e+03 | -2.55392444e+03 -2.84653252e+03 -1.57437893e+03 45 2.73566081e+03 2.65818418e+03 1.79922269e+03 | 2.73566081e+03 2.65818418e+03 1.79922269e+03 46 1.79007550e+05 -1.01928208e+06 6.24493016e+05 | 1.79007550e+05 -1.01928208e+06 6.24493016e+05 47 -1.32673858e+05 -6.49252038e+04 1.84145727e+05 | -1.32673858e+05 -6.49252038e+04 1.84145727e+05 48 -1.65069587e+03 -1.97359197e+03 -9.58029667e+02 | -1.65069587e+03 -1.97359197e+03 -9.58029667e+02 49 5.91080575e+02 -2.87614947e+03 -8.93538680e+02 | 5.91080575e+02 -2.87614947e+03 -8.93538680e+02 50 1.01619210e+04 -8.29918971e+03 1.42319564e+04 | 1.01619210e+04 -8.29918971e+03 1.42319564e+04 51 -3.61480651e+02 2.43161466e+03 -7.37880696e+02 | -3.61480651e+02 2.43161466e+03 -7.37880696e+02 52 -9.89644439e+03 -1.75589502e+04 -1.94570508e+04 | -9.89644439e+03 -1.75589502e+04 -1.94570508e+04 53 9.25286476e+03 1.86691359e+04 2.03091314e+04 | 9.25286476e+03 1.86691359e+04 2.03091314e+04 54 -7.32718745e+03 1.13409365e+03 2.20252260e+03 | -7.32718745e+03 1.13409365e+03 2.20252260e+03 55 5.23135958e+03 3.95569981e+03 2.67798122e+03 | 5.23135958e+03 3.95569981e+03 2.67798122e+03 56 -1.83579746e+03 -3.09212245e+03 -5.24762581e+03 | -1.83579746e+03 -3.09212245e+03 -5.24762581e+03 57 1.25859042e+05 -2.23262388e+04 -4.76185169e+04 | 1.25859042e+05 -2.23262388e+04 -4.76185169e+04 58 5.79370615e+06 -3.11098391e+06 4.79537324e+06 | 5.79370615e+06 -3.11098391e+06 4.79537324e+06 59 2.39983004e+03 1.99745302e+03 2.18386014e+03 | 2.39983004e+03 1.99745302e+03 2.18386014e+03 60 1.31997013e+05 6.58509149e+04 -1.80725598e+05 | 1.31997013e+05 6.58509149e+04 -1.80725598e+05 61 1.41914594e+02 1.97666435e+02 1.52140480e+02 | 1.41914594e+02 1.97666435e+02 1.52140480e+02 62 -1.20913495e+05 2.37948699e+04 5.46833145e+04 | -1.20913495e+05 2.37948699e+04 5.46833145e+04 63 1.31464879e+02 2.08590616e+02 2.03697742e+02 | 1.31464879e+02 2.08590616e+02 2.03697742e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Sn (Configuration in file "config-Sn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [47, 42, 45, 35, 7, 59, 49, 4, 25, 63, 11, 10, 50, 27, 48, 16, 15, 40, 26, 54, 21, 20, 24, 30, 22, 8, 18, 13, 52, 58, 23, 57, 61, 62, 43, 3, 56, 41, 46, 51, 17, 37, 1, 34, 53, 2, 38, 0, 14, 6, 12, 39, 28, 44, 19, 60, 36, 31, 29, 5, 55, 32, 33, 9] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 101431.156776 V(r_1,...,r_N) = 101431.156776 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.72702475e+01 -8.73730828e+01 -6.32335963e+01 | -2.72702475e+01 -8.73730828e+01 -6.32335963e+01 1 -2.00292043e+04 -1.95304031e+04 3.00649251e+03 | -2.00292043e+04 -1.95304031e+04 3.00649251e+03 2 2.05824841e+04 1.33625430e+04 -8.54322224e+03 | 2.05824841e+04 1.33625430e+04 -8.54322224e+03 3 -1.45645037e+04 -9.14337494e+03 1.12702189e+04 | -1.45645037e+04 -9.14337494e+03 1.12702189e+04 4 1.50689225e+01 -1.40458380e+01 6.10950678e+00 | 1.50689225e+01 -1.40458380e+01 6.10950678e+00 5 1.62852422e+02 -1.26449814e+02 -3.35681546e+02 | 1.62852422e+02 -1.26449814e+02 -3.35681546e+02 6 -6.77514914e+02 6.12345103e+03 5.40589206e+03 | -6.77514914e+02 6.12345103e+03 5.40589206e+03 7 -1.47494606e+03 1.00483582e+03 -1.37730322e+03 | -1.47494606e+03 1.00483582e+03 -1.37730322e+03 8 -5.03996129e+01 -8.05576936e+01 -1.06531546e+02 | -5.03996129e+01 -8.05576936e+01 -1.06531546e+02 9 -2.07512566e+04 1.95958205e+04 -2.78830572e+04 | -2.07512566e+04 1.95958205e+04 -2.78830572e+04 10 -3.95524760e+04 -2.37490355e+04 -4.17412226e+04 | -3.95524760e+04 -2.37490355e+04 -4.17412226e+04 11 3.96086418e+04 2.38179178e+04 4.16836845e+04 | 3.96086418e+04 2.38179178e+04 4.16836845e+04 12 2.06466244e+04 -1.96515342e+04 2.79997028e+04 | 2.06466244e+04 -1.96515342e+04 2.79997028e+04 13 8.56575266e+04 -1.34316303e+05 -1.45882176e+05 | 8.56575266e+04 -1.34316303e+05 -1.45882176e+05 14 -5.46352685e+04 -5.76399574e+04 -7.08317517e+04 | -5.46352685e+04 -5.76399574e+04 -7.08317517e+04 15 4.88491118e+04 5.34970302e+04 7.45445160e+04 | 4.88491118e+04 5.34970302e+04 7.45445160e+04 16 4.34027954e+00 -2.99835340e-01 3.49844682e+00 | 4.34027954e+00 -2.99835340e-01 3.49844682e+00 17 -4.75773137e+02 -1.55178609e+03 1.74394805e+03 | -4.75773137e+02 -1.55178609e+03 1.74394805e+03 18 1.38596280e+03 6.58596604e+02 -2.37325057e+03 | 1.38596280e+03 6.58596604e+02 -2.37325057e+03 19 1.25480144e+01 1.32809843e+01 6.46362763e+00 | 1.25480144e+01 1.32809843e+01 6.46362763e+00 20 -6.12189089e+02 -9.69627886e+02 -9.55168684e+02 | -6.12189089e+02 -9.69627886e+02 -9.55168684e+02 21 -2.84260660e+03 5.71437480e+03 -2.40439441e+03 | -2.84260660e+03 5.71437480e+03 -2.40439441e+03 22 -4.52869543e+04 -5.09260415e+04 -8.95200398e+04 | -4.52869543e+04 -5.09260415e+04 -8.95200398e+04 23 4.43562978e+04 5.18051578e+04 9.01387043e+04 | 4.43562978e+04 5.18051578e+04 9.01387043e+04 24 1.47220067e+04 9.17135955e+03 -1.14085063e+04 | 1.47220067e+04 9.17135955e+03 -1.14085063e+04 25 1.15590998e+04 -1.11581229e+04 -8.44241658e+03 | 1.15590998e+04 -1.11581229e+04 -8.44241658e+03 26 1.38233261e+02 -9.40086060e+01 -5.06044164e+02 | 1.38233261e+02 -9.40086060e+01 -5.06044164e+02 27 2.18958798e+02 3.50469763e+02 1.15085028e+02 | 2.18958798e+02 3.50469763e+02 1.15085028e+02 28 5.64928498e+03 3.49146334e+03 -3.83090255e+03 | 5.64928498e+03 3.49146334e+03 -3.83090255e+03 29 3.08485229e+02 2.68430903e+02 3.42883480e+02 | 3.08485229e+02 2.68430903e+02 3.42883480e+02 30 -1.21251085e+04 1.11470785e+04 8.51223054e+03 | -1.21251085e+04 1.11470785e+04 8.51223054e+03 31 -4.14238107e+01 1.44256371e+02 5.57388213e+01 | -4.14238107e+01 1.44256371e+02 5.57388213e+01 32 -4.55184249e+01 -5.63459291e+01 -2.35285284e+01 | -4.55184249e+01 -5.63459291e+01 -2.35285284e+01 33 1.75459706e+02 -3.51116317e+02 -2.35683331e+01 | 1.75459706e+02 -3.51116317e+02 -2.35683331e+01 34 -1.39806456e+04 -4.49660617e+04 -2.75396126e+04 | -1.39806456e+04 -4.49660617e+04 -2.75396126e+04 35 2.41468161e+04 3.31065962e+04 1.53640031e+04 | 2.41468161e+04 3.31065962e+04 1.53640031e+04 36 -4.05714439e+04 -9.43739199e+04 -3.79460045e+04 | -4.05714439e+04 -9.43739199e+04 -3.79460045e+04 37 4.05471685e+04 9.43533291e+04 3.79456708e+04 | 4.05471685e+04 9.43533291e+04 3.79456708e+04 38 -4.99560951e+02 8.84015041e+01 -5.42410574e+02 | -4.99560951e+02 8.84015041e+01 -5.42410574e+02 39 2.49959937e+02 2.33627058e+02 6.69368138e+02 | 2.49959937e+02 2.33627058e+02 6.69368138e+02 40 8.23688252e+01 -9.68606967e+01 3.94384348e+01 | 8.23688252e+01 -9.68606967e+01 3.94384348e+01 41 -9.19858835e+02 9.51432446e+02 -7.92052061e+02 | -9.19858835e+02 9.51432446e+02 -7.92052061e+02 42 -8.55368299e+04 1.34407273e+05 1.45901386e+05 | -8.55368299e+04 1.34407273e+05 1.45901386e+05 43 9.39259568e+01 -1.09659389e+02 -4.41472047e+01 | 9.39259568e+01 -1.09659389e+02 -4.41472047e+01 44 8.72043943e+02 -9.68500236e+02 7.98755573e+02 | 8.72043943e+02 -9.68500236e+02 7.98755573e+02 45 7.33581475e+00 8.74795368e+00 2.23704033e+01 | 7.33581475e+00 8.74795368e+00 2.23704033e+01 46 -8.75606709e+03 -4.26317582e+03 -1.06795774e+04 | -8.75606709e+03 -4.26317582e+03 -1.06795774e+04 47 8.78062456e+03 4.29568066e+03 1.06628313e+04 | 8.78062456e+03 4.29568066e+03 1.06628313e+04 48 -6.60061565e+02 -3.80589220e+02 -9.34051763e+02 | -6.60061565e+02 -3.80589220e+02 -9.34051763e+02 49 -9.22703478e+02 1.72007343e+03 3.18344238e+02 | -9.22703478e+02 1.72007343e+03 3.18344238e+02 50 -2.27261100e+02 1.43591074e+02 1.96467040e+02 | -2.27261100e+02 1.43591074e+02 1.96467040e+02 51 -1.12748845e+04 6.04346208e+03 -1.41943930e+04 | -1.12748845e+04 6.04346208e+03 -1.41943930e+04 52 -7.17442815e+03 9.81705752e+03 1.45277284e+04 | -7.17442815e+03 9.81705752e+03 1.45277284e+04 53 -8.12388707e+03 -1.32938053e+04 6.57833587e+03 | -8.12388707e+03 -1.32938053e+04 6.57833587e+03 54 -1.27345048e+03 -1.25446996e+03 -1.66249906e+03 | -1.27345048e+03 -1.25446996e+03 -1.66249906e+03 55 1.27011563e+03 1.28201395e+03 1.67257895e+03 | 1.27011563e+03 1.28201395e+03 1.67257895e+03 56 3.51220546e+03 -4.84826366e+03 3.22670242e+03 | 3.51220546e+03 -4.84826366e+03 3.22670242e+03 57 -1.18626982e+04 3.72098802e+03 -7.76520039e+03 | -1.18626982e+04 3.72098802e+03 -7.76520039e+03 58 -2.09573754e+01 -8.30269411e+01 -5.67625668e+01 | -2.09573754e+01 -8.30269411e+01 -5.67625668e+01 59 9.27232701e+01 5.38394455e+01 1.09012734e+02 | 9.27232701e+01 5.38394455e+01 1.09012734e+02 60 1.18805936e+04 -3.55391741e+03 7.92453276e+03 | 1.18805936e+04 -3.55391741e+03 7.92453276e+03 61 1.37046806e+00 1.70527250e+00 3.06356331e+00 | 1.37046806e+00 1.70527250e+00 3.06356331e+00 62 1.93500085e+04 7.23660316e+03 7.57108259e+03 | 1.93500085e+04 7.23660316e+03 7.57108259e+03 63 5.69038056e+01 8.14525397e+00 4.18704746e+01 | 5.69038056e+01 8.14525397e+00 4.18704746e+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 = [41, 26, 52, 40, 22, 19, 56, 28, 53, 48, 57, 39, 36, 43, 38, 17, 47, 15, 35, 5, 24, 63, 4, 34, 20, 59, 1, 50, 7, 49, 44, 62, 37, 60, 23, 18, 12, 32, 14, 11, 3, 0, 58, 13, 30, 54, 51, 16, 9, 29, 27, 46, 2, 8, 45, 61, 6, 10, 42, 25, 33, 55, 31, 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)) = 725242.581529 V(r_1,...,r_N) = 725242.581529 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.02741472e+03 -9.18774151e+04 -7.04219474e+04 | -3.02741472e+03 -9.18774151e+04 -7.04219474e+04 1 1.75779480e+03 9.06662578e+04 7.10106011e+04 | 1.75779480e+03 9.06662578e+04 7.10106011e+04 2 1.19718376e+03 1.19525843e+03 -6.85964161e+02 | 1.19718376e+03 1.19525843e+03 -6.85964161e+02 3 5.36526611e+05 -4.25543231e+05 -2.81716280e+05 | 5.36526611e+05 -4.25543231e+05 -2.81716280e+05 4 -1.80189673e+02 -9.77492979e+01 1.94942007e+02 | -1.80189673e+02 -9.77492979e+01 1.94942007e+02 5 -1.22261444e+05 1.13009390e+05 -6.52314807e+04 | -1.22261444e+05 1.13009390e+05 -6.52314807e+04 6 -2.54122070e+02 -1.27651605e+02 -2.16103096e+02 | -2.54122070e+02 -1.27651605e+02 -2.16103096e+02 7 -9.28951644e+04 2.67187177e+05 -1.22064048e+05 | -9.28951644e+04 2.67187177e+05 -1.22064048e+05 8 -1.00237554e+04 -4.58607721e+03 -4.57925700e+03 | -1.00237554e+04 -4.58607721e+03 -4.57925700e+03 9 -3.38202384e+04 2.76550627e+04 -1.86240695e+04 | -3.38202384e+04 2.76550627e+04 -1.86240695e+04 10 -1.77278175e+06 -5.01237150e+05 -1.76636011e+06 | -1.77278175e+06 -5.01237150e+05 -1.76636011e+06 11 1.77368319e+06 5.00146690e+05 1.76543498e+06 | 1.77368319e+06 5.00146690e+05 1.76543498e+06 12 3.33250113e+04 -2.64177940e+04 4.54477258e+03 | 3.33250113e+04 -2.64177940e+04 4.54477258e+03 13 1.07895396e+04 3.31339856e+03 1.84518578e+04 | 1.07895396e+04 3.31339856e+03 1.84518578e+04 14 -1.96594478e+04 -1.53265781e+03 -1.44617135e+04 | -1.96594478e+04 -1.53265781e+03 -1.44617135e+04 15 4.02796649e+03 1.49561658e+04 -1.26022472e+04 | 4.02796649e+03 1.49561658e+04 -1.26022472e+04 16 -2.24978554e+01 1.00899851e+01 -1.37618444e+01 | -2.24978554e+01 1.00899851e+01 -1.37618444e+01 17 1.07087801e+04 -1.07212640e+04 -1.20300221e+03 | 1.07087801e+04 -1.07212640e+04 -1.20300221e+03 18 -3.59519343e+02 -1.78610903e+02 -5.42473209e+02 | -3.59519343e+02 -1.78610903e+02 -5.42473209e+02 19 -3.00069288e+05 2.00100011e+05 -3.34706218e+05 | -3.00069288e+05 2.00100011e+05 -3.34706218e+05 20 -5.38541860e+05 4.19530838e+05 2.75641888e+05 | -5.38541860e+05 4.19530838e+05 2.75641888e+05 21 8.38638748e+02 5.42139762e+03 2.80929839e+03 | 8.38638748e+02 5.42139762e+03 2.80929839e+03 22 -1.18081455e+04 1.14012292e+04 9.33694729e+02 | -1.18081455e+04 1.14012292e+04 9.33694729e+02 23 5.23369679e+01 9.79436024e+01 1.31566580e+02 | 5.23369679e+01 9.79436024e+01 1.31566580e+02 24 1.74749228e+02 1.32195946e+02 -2.76251414e+02 | 1.74749228e+02 1.32195946e+02 -2.76251414e+02 25 5.06573168e+05 -4.79826366e+05 -3.79179343e+05 | 5.06573168e+05 -4.79826366e+05 -3.79179343e+05 26 2.74181729e+01 8.24552026e+00 -3.08417187e+01 | 2.74181729e+01 8.24552026e+00 -3.08417187e+01 27 2.00127959e+01 4.27205761e+00 -1.03141901e+01 | 2.00127959e+01 4.27205761e+00 -1.03141901e+01 28 -8.67152929e+02 1.11451850e+03 8.73184262e+02 | -8.67152929e+02 1.11451850e+03 8.73184262e+02 29 2.07230503e+03 -6.46980739e+02 -5.87513249e+02 | 2.07230503e+03 -6.46980739e+02 -5.87513249e+02 30 -2.10059684e+05 2.77667599e+05 7.12321162e+05 | -2.10059684e+05 2.77667599e+05 7.12321162e+05 31 4.02140604e+03 2.47664390e+03 2.00731608e+03 | 4.02140604e+03 2.47664390e+03 2.00731608e+03 32 -8.33096366e+01 -2.41303312e+02 -9.85371331e+01 | -8.33096366e+01 -2.41303312e+02 -9.85371331e+01 33 1.50207849e+04 -6.13799525e+03 -3.77199612e+04 | 1.50207849e+04 -6.13799525e+03 -3.77199612e+04 34 1.01777105e+05 -2.60453408e+05 1.13202573e+05 | 1.01777105e+05 -2.60453408e+05 1.13202573e+05 35 -1.91553006e+04 1.82957867e+04 -3.25565383e+03 | -1.91553006e+04 1.82957867e+04 -3.25565383e+03 36 -3.14574614e+04 -2.19981017e+04 -1.02820221e+04 | -3.14574614e+04 -2.19981017e+04 -1.02820221e+04 37 3.14514274e+04 2.18590493e+04 1.03970133e+04 | 3.14514274e+04 2.18590493e+04 1.03970133e+04 38 -2.35944757e+04 -4.98245646e+02 4.68243523e+04 | -2.35944757e+04 -4.98245646e+02 4.68243523e+04 39 -2.29410450e+04 -3.13819129e+04 2.77439819e+04 | -2.29410450e+04 -3.13819129e+04 2.77439819e+04 40 1.20861780e+05 -1.16699742e+05 5.99632022e+04 | 1.20861780e+05 -1.16699742e+05 5.99632022e+04 41 2.69074432e+03 -1.43889628e+03 2.79711685e+03 | 2.69074432e+03 -1.43889628e+03 2.79711685e+03 42 1.60953223e+04 -1.32959904e+04 2.69271479e+04 | 1.60953223e+04 -1.32959904e+04 2.69271479e+04 43 7.75460949e+02 -6.07476123e+01 -1.03724143e+03 | 7.75460949e+02 -6.07476123e+01 -1.03724143e+03 44 -1.15847557e+03 -2.28757654e+03 -4.26007971e+03 | -1.15847557e+03 -2.28757654e+03 -4.26007971e+03 45 1.16397191e+03 2.28407867e+03 4.26150323e+03 | 1.16397191e+03 2.28407867e+03 4.26150323e+03 46 1.85390983e+04 -1.45466215e+04 5.31172924e+03 | 1.85390983e+04 -1.45466215e+04 5.31172924e+03 47 -5.23658401e+02 -7.59654138e+02 7.47222584e+02 | -5.23658401e+02 -7.59654138e+02 7.47222584e+02 48 -4.61953123e+05 -3.45026233e+05 -2.85796191e+05 | -4.61953123e+05 -3.45026233e+05 -2.85796191e+05 49 4.61805965e+05 3.45113650e+05 2.85748865e+05 | 4.61805965e+05 3.45113650e+05 2.85748865e+05 50 -6.19214776e+04 -1.00699475e+05 -3.55196310e+04 | -6.19214776e+04 -1.00699475e+05 -3.55196310e+04 51 6.11999348e+04 1.01989918e+05 3.57482584e+04 | 6.11999348e+04 1.01989918e+05 3.57482584e+04 52 2.09396986e+04 3.13472103e+04 -2.78196196e+04 | 2.09396986e+04 3.13472103e+04 -2.78196196e+04 53 -2.23558688e+03 -1.65092648e+03 3.81808328e+03 | -2.23558688e+03 -1.65092648e+03 3.81808328e+03 54 -2.29499244e+02 -2.95221471e+01 1.06641648e+02 | -2.29499244e+02 -2.95221471e+01 1.06641648e+02 55 1.07951289e+02 1.23408842e+02 8.31777781e+01 | 1.07951289e+02 1.23408842e+02 8.31777781e+01 56 2.49214461e+03 -1.41861568e+03 3.10750666e+03 | 2.49214461e+03 -1.41861568e+03 3.10750666e+03 57 -6.07514924e+03 -3.26389235e+03 1.43115275e+04 | -6.07514924e+03 -3.26389235e+03 1.43115275e+04 58 4.02783167e+03 3.66188346e+03 -1.41134557e+04 | 4.02783167e+03 3.66188346e+03 -1.41134557e+04 59 2.02427034e+02 3.31087330e+02 1.62720574e+02 | 2.02427034e+02 3.31087330e+02 1.62720574e+02 60 -4.87312198e+04 -7.34417400e+04 -6.74355153e+04 | -4.87312198e+04 -7.34417400e+04 -6.74355153e+04 61 4.88096124e+04 7.43627458e+04 6.80341872e+04 | 4.88096124e+04 7.43627458e+04 6.80341872e+04 62 -1.16027327e+05 -2.07363575e+05 -6.88096840e+04 | -1.16027327e+05 -2.07363575e+05 -6.88096840e+04 63 1.18961419e+05 2.10023920e+05 6.60084555e+04 | 1.18961419e+05 2.10023920e+05 6.60084555e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [47, 20, 22, 40, 35, 18, 62, 10, 52, 61, 7, 49, 43, 30, 21, 33, 29, 38, 5, 39, 1, 14, 2, 63, 60, 26, 25, 54, 31, 16, 13, 28, 51, 15, 37, 4, 46, 34, 17, 19, 3, 44, 50, 12, 41, 55, 36, 0, 59, 11, 42, 32, 8, 58, 27, 45, 57, 56, 53, 48, 24, 9, 6, 23] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1303742.40617 V(r_1,...,r_N) = 1303742.40617 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.14694266e+03 -4.32263413e+03 -6.02173584e+03 | -5.14694266e+03 -4.32263413e+03 -6.02173584e+03 1 1.33304447e+06 -1.02463839e+06 -1.57704778e+06 | 1.33304447e+06 -1.02463839e+06 -1.57704778e+06 2 -1.58411709e+04 -3.35366998e+04 -2.79130141e+04 | -1.58411709e+04 -3.35366998e+04 -2.79130141e+04 3 -1.77853624e+04 1.16818213e+03 3.75316292e+04 | -1.77853624e+04 1.16818213e+03 3.75316292e+04 4 -3.34745721e+03 -1.75854221e+04 -8.81131764e+03 | -3.34745721e+03 -1.75854221e+04 -8.81131764e+03 5 1.24947663e+05 -5.88480300e+05 -5.58212140e+05 | 1.24947663e+05 -5.88480300e+05 -5.58212140e+05 6 -1.33057632e+06 1.02777341e+06 1.58465159e+06 | -1.33057632e+06 1.02777341e+06 1.58465159e+06 7 5.24041060e+02 -2.02669530e+03 -3.12215882e+03 | 5.24041060e+02 -2.02669530e+03 -3.12215882e+03 8 -7.45693927e+01 -1.06960382e+02 -1.00088406e+02 | -7.45693927e+01 -1.06960382e+02 -1.00088406e+02 9 -4.85642971e+03 -5.10114089e+03 -1.24299995e+03 | -4.85642971e+03 -5.10114089e+03 -1.24299995e+03 10 1.86774444e+03 1.14731595e+04 -8.10069559e+03 | 1.86774444e+03 1.14731595e+04 -8.10069559e+03 11 4.96263079e+02 2.27634625e+02 4.04408095e+02 | 4.96263079e+02 2.27634625e+02 4.04408095e+02 12 1.98949159e+03 -7.44594901e+03 8.00992843e+03 | 1.98949159e+03 -7.44594901e+03 8.00992843e+03 13 3.83471078e+03 -1.38806886e+03 4.75459035e+02 | 3.83471078e+03 -1.38806886e+03 4.75459035e+02 14 -2.99289153e+02 -1.07861751e+03 9.04090824e+01 | -2.99289153e+02 -1.07861751e+03 9.04090824e+01 15 4.25391633e+04 7.47054539e+05 5.65774508e+04 | 4.25391633e+04 7.47054539e+05 5.65774508e+04 16 -1.94975799e+05 -1.63463922e+05 -1.61529729e+05 | -1.94975799e+05 -1.63463922e+05 -1.61529729e+05 17 1.93309511e+05 1.61612444e+05 1.60403704e+05 | 1.93309511e+05 1.61612444e+05 1.60403704e+05 18 -7.44896299e+04 -1.73984056e+04 -4.48774560e+04 | -7.44896299e+04 -1.73984056e+04 -4.48774560e+04 19 7.41201196e+04 2.13737691e+04 4.20182151e+04 | 7.41201196e+04 2.13737691e+04 4.20182151e+04 20 -4.34699388e+03 7.58458955e+03 1.21006949e+03 | -4.34699388e+03 7.58458955e+03 1.21006949e+03 21 -4.04460929e+03 4.17056855e+03 2.74606837e+03 | -4.04460929e+03 4.17056855e+03 2.74606837e+03 22 -3.19378266e+03 -1.17711841e+03 -1.61998983e+03 | -3.19378266e+03 -1.17711841e+03 -1.61998983e+03 23 -5.30738534e+03 6.14556444e+03 -1.41952849e+04 | -5.30738534e+03 6.14556444e+03 -1.41952849e+04 24 -1.68059367e+05 -2.86221951e+05 -1.01090115e+05 | -1.68059367e+05 -2.86221951e+05 -1.01090115e+05 25 2.16829829e+05 3.02444047e+05 7.02023074e+04 | 2.16829829e+05 3.02444047e+05 7.02023074e+04 26 1.33277733e+02 3.73665762e+02 -2.12080693e+02 | 1.33277733e+02 3.73665762e+02 -2.12080693e+02 27 9.05766829e+01 6.88396209e+01 7.79479080e+01 | 9.05766829e+01 6.88396209e+01 7.79479080e+01 28 -3.17891312e+04 8.06283646e+04 -1.25691874e+05 | -3.17891312e+04 8.06283646e+04 -1.25691874e+05 29 9.05436458e+03 2.72975479e+03 -1.77446816e+03 | 9.05436458e+03 2.72975479e+03 -1.77446816e+03 30 -7.05655033e+03 6.60921020e+03 1.46421594e+04 | -7.05655033e+03 6.60921020e+03 1.46421594e+04 31 -1.22168996e+03 3.86260483e+03 -1.16994285e+03 | -1.22168996e+03 3.86260483e+03 -1.16994285e+03 32 -1.97144638e+01 -1.68811097e+01 -2.53208119e+01 | -1.97144638e+01 -1.68811097e+01 -2.53208119e+01 33 -1.78820022e+04 8.36437340e+03 -1.74800677e+04 | -1.78820022e+04 8.36437340e+03 -1.74800677e+04 34 -1.21701557e+05 6.04641078e+05 5.65428799e+05 | -1.21701557e+05 6.04641078e+05 5.65428799e+05 35 -1.66818427e+04 3.94840398e+02 -2.96246279e+03 | -1.66818427e+04 3.94840398e+02 -2.96246279e+03 36 -5.10197435e+05 -8.02096832e+05 -9.53786049e+05 | -5.10197435e+05 -8.02096832e+05 -9.53786049e+05 37 5.37144086e+05 7.84653136e+05 9.61308541e+05 | 5.37144086e+05 7.84653136e+05 9.61308541e+05 38 -1.05881627e+04 7.02502337e+03 9.43766115e+03 | -1.05881627e+04 7.02502337e+03 9.43766115e+03 39 -3.34711547e+04 -2.42431337e+04 2.87364444e+04 | -3.34711547e+04 -2.42431337e+04 2.87364444e+04 40 -2.92490352e+03 -4.83141550e+03 -1.03277689e+04 | -2.92490352e+03 -4.83141550e+03 -1.03277689e+04 41 -1.38947654e+06 1.28277612e+06 -1.11267806e+06 | -1.38947654e+06 1.28277612e+06 -1.11267806e+06 42 -1.95316861e+04 -8.66158884e+05 3.56749547e+04 | -1.95316861e+04 -8.66158884e+05 3.56749547e+04 43 5.01624332e+02 -1.69947936e+02 -1.04776033e+02 | 5.01624332e+02 -1.69947936e+02 -1.04776033e+02 44 1.39241182e+06 -1.27821542e+06 1.12300784e+06 | 1.39241182e+06 -1.27821542e+06 1.12300784e+06 45 -7.25491318e+00 1.52822270e+00 -7.79594567e+00 | -7.25491318e+00 1.52822270e+00 -7.79594567e+00 46 9.90998427e+03 -1.33667318e+04 -1.74626896e+04 | 9.90998427e+03 -1.33667318e+04 -1.74626896e+04 47 -3.49631635e+05 -3.26082470e+05 4.00818553e+05 | -3.49631635e+05 -3.26082470e+05 4.00818553e+05 48 -5.24659118e+05 -6.28638506e+05 -4.88173186e+05 | -5.24659118e+05 -6.28638506e+05 -4.88173186e+05 49 5.26942865e+05 6.28152058e+05 4.85890597e+05 | 5.26942865e+05 6.28152058e+05 4.85890597e+05 50 -1.55011077e+05 -4.56539879e+04 -2.08504578e+04 | -1.55011077e+05 -4.56539879e+04 -2.08504578e+04 51 1.62647254e+05 4.19754522e+04 3.77930862e+04 | 1.62647254e+05 4.19754522e+04 3.77930862e+04 52 2.51193966e+04 4.40353092e+03 -4.12940437e+04 | 2.51193966e+04 4.40353092e+03 -4.12940437e+04 53 8.59635098e+03 2.23826460e+04 1.49254754e+04 | 8.59635098e+03 2.23826460e+04 1.49254754e+04 54 -4.99111208e+03 1.53831510e+03 5.58462829e+03 | -4.99111208e+03 1.53831510e+03 5.58462829e+03 55 2.40998865e+02 8.09824241e+02 3.61836665e+02 | 2.40998865e+02 8.09824241e+02 3.61836665e+02 56 2.12527109e+03 -2.85666219e+03 2.70743857e+03 | 2.12527109e+03 -2.85666219e+03 2.70743857e+03 57 -1.23601798e+04 1.13238098e+04 1.14020955e+04 | -1.23601798e+04 1.13238098e+04 1.14020955e+04 58 7.15206777e+03 5.62530723e+04 -1.88527594e+04 | 7.15206777e+03 5.62530723e+04 -1.88527594e+04 59 7.81314156e+01 4.62888411e+02 -3.73028487e+02 | 7.81314156e+01 4.62888411e+02 -3.73028487e+02 60 3.67007795e+05 3.02991983e+05 -3.38351267e+05 | 3.67007795e+05 3.02991983e+05 -3.38351267e+05 61 1.14002087e+03 7.95989144e+02 1.10845927e+03 | 1.14002087e+03 7.95989144e+02 1.10845927e+03 62 -2.81022136e+03 9.33240369e+02 1.44314842e+03 | -2.81022136e+03 9.33240369e+02 1.44314842e+03 63 5.59192810e+02 1.12389114e+03 7.91695715e+02 | 5.59192810e+02 1.12389114e+03 7.91695715e+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 = [30, 62, 14, 33, 52, 40, 28, 59, 10, 44, 8, 34, 51, 54, 2, 35, 45, 31, 29, 24, 32, 43, 41, 61, 19, 36, 58, 55, 6, 18, 0, 17, 20, 3, 11, 15, 25, 60, 56, 50, 5, 22, 53, 21, 9, 16, 63, 57, 49, 48, 39, 12, 4, 42, 13, 27, 38, 47, 26, 7, 37, 23, 1, 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)) = 15109432.7159 V(r_1,...,r_N) = 15109432.7159 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.57160073e+04 -1.15957260e+04 -9.11583322e+03 | -1.57160073e+04 -1.15957260e+04 -9.11583322e+03 1 -2.15587469e+04 -4.51610416e+04 1.31746405e+05 | -2.15587469e+04 -4.51610416e+04 1.31746405e+05 2 3.93621834e+04 5.51490162e+04 -1.25321614e+05 | 3.93621834e+04 5.51490162e+04 -1.25321614e+05 3 -3.20888739e+07 -8.60428701e+07 5.15200909e+07 | -3.20888739e+07 -8.60428701e+07 5.15200909e+07 4 2.12042974e+06 -1.71695351e+07 -1.29093571e+07 | 2.12042974e+06 -1.71695351e+07 -1.29093571e+07 5 -2.15091640e+06 1.71878732e+07 1.28741418e+07 | -2.15091640e+06 1.71878732e+07 1.28741418e+07 6 -4.87266748e+03 -3.51262326e+02 -3.02239703e+02 | -4.87266748e+03 -3.51262326e+02 -3.02239703e+02 7 -1.20545441e+05 -8.57473254e+04 6.05585354e+04 | -1.20545441e+05 -8.57473254e+04 6.05585354e+04 8 -1.35519746e+04 -2.08372811e+04 -2.01980596e+04 | -1.35519746e+04 -2.08372811e+04 -2.01980596e+04 9 -1.86566528e+06 1.15338781e+06 -6.97888259e+05 | -1.86566528e+06 1.15338781e+06 -6.97888259e+05 10 1.63267421e+02 8.99673156e+01 -2.78296035e+02 | 1.63267421e+02 8.99673156e+01 -2.78296035e+02 11 1.20308068e+04 -3.88332192e+03 -1.10387898e+04 | 1.20308068e+04 -3.88332192e+03 -1.10387898e+04 12 1.88513870e+06 -1.15527227e+06 7.02090640e+05 | 1.88513870e+06 -1.15527227e+06 7.02090640e+05 13 1.88174682e+03 -5.37493001e+02 -2.11978712e+02 | 1.88174682e+03 -5.37493001e+02 -2.11978712e+02 14 -1.69890930e+05 -2.37815716e+05 -1.98378895e+05 | -1.69890930e+05 -2.37815716e+05 -1.98378895e+05 15 6.74587793e+04 3.52916121e+05 9.75773618e+04 | 6.74587793e+04 3.52916121e+05 9.75773618e+04 16 -9.55775002e+02 -4.50430264e+02 -6.36331583e+02 | -9.55775002e+02 -4.50430264e+02 -6.36331583e+02 17 -3.74961565e+03 3.34636256e+03 -3.56425039e+03 | -3.74961565e+03 3.34636256e+03 -3.56425039e+03 18 -6.82424430e+03 -3.36639642e+04 -4.59408935e+04 | -6.82424430e+03 -3.36639642e+04 -4.59408935e+04 19 -2.23420603e+04 6.13384603e+04 2.62762882e+04 | -2.23420603e+04 6.13384603e+04 2.62762882e+04 20 -3.04558774e+06 -3.10761527e+06 -1.98688204e+06 | -3.04558774e+06 -3.10761527e+06 -1.98688204e+06 21 3.16909537e+06 3.18937784e+06 1.93375708e+06 | 3.16909537e+06 3.18937784e+06 1.93375708e+06 22 -1.07012721e+03 5.62002770e+02 6.79271751e+02 | -1.07012721e+03 5.62002770e+02 6.79271751e+02 23 -3.48874886e+03 7.49238269e+03 -5.27131099e+03 | -3.48874886e+03 7.49238269e+03 -5.27131099e+03 24 3.20839756e+07 8.60393630e+07 -5.15225398e+07 | 3.20839756e+07 8.60393630e+07 -5.15225398e+07 25 -1.29167981e+04 -1.28088567e+04 2.87401276e+03 | -1.29167981e+04 -1.28088567e+04 2.87401276e+03 26 1.44218252e+04 1.29432650e+04 -7.64601133e+03 | 1.44218252e+04 1.29432650e+04 -7.64601133e+03 27 4.30132442e+03 3.44145216e+03 3.19406517e+03 | 4.30132442e+03 3.44145216e+03 3.19406517e+03 28 -6.18478100e+03 9.17117645e+03 5.29146821e+03 | -6.18478100e+03 9.17117645e+03 5.29146821e+03 29 4.29064924e+04 -2.40169629e+04 -3.20903848e+04 | 4.29064924e+04 -2.40169629e+04 -3.20903848e+04 30 3.13459850e+04 -2.29263447e+04 1.82190044e+04 | 3.13459850e+04 -2.29263447e+04 1.82190044e+04 31 -3.20004298e+01 4.41574489e+02 -1.25088905e+02 | -3.20004298e+01 4.41574489e+02 -1.25088905e+02 32 -9.56676512e+03 -1.82755429e+04 -1.44860420e+04 | -9.56676512e+03 -1.82755429e+04 -1.44860420e+04 33 5.04243500e+04 -8.56977010e+04 -3.70316730e+04 | 5.04243500e+04 -8.56977010e+04 -3.70316730e+04 34 -4.04112279e+04 -1.95660042e+04 -2.00949821e+04 | -4.04112279e+04 -1.95660042e+04 -2.00949821e+04 35 2.70515182e+04 -3.55018272e+03 4.13503273e+04 | 2.70515182e+04 -3.55018272e+03 4.13503273e+04 36 -1.80328135e+02 -2.95595825e+03 -1.43732376e+03 | -1.80328135e+02 -2.95595825e+03 -1.43732376e+03 37 5.21485207e+02 1.71062779e+03 2.70944648e+03 | 5.21485207e+02 1.71062779e+03 2.70944648e+03 38 -5.23681604e+04 9.32707374e+04 4.53739049e+04 | -5.23681604e+04 9.32707374e+04 4.53739049e+04 39 -2.67581017e+04 -1.15252281e+04 2.69615274e+04 | -2.67581017e+04 -1.15252281e+04 2.69615274e+04 40 2.64303320e+04 -2.21290137e+04 3.42445760e+04 | 2.64303320e+04 -2.21290137e+04 3.42445760e+04 41 -8.69768094e+03 -3.10955210e+04 2.37173717e+04 | -8.69768094e+03 -3.10955210e+04 2.37173717e+04 42 1.04913481e+05 -6.71776110e+04 9.67217600e+04 | 1.04913481e+05 -6.71776110e+04 9.67217600e+04 43 3.99829700e+02 -3.48199911e+01 -3.12255463e+02 | 3.99829700e+02 -3.48199911e+01 -3.12255463e+02 44 7.30242992e+02 -1.18761084e+03 8.83306987e+02 | 7.30242992e+02 -1.18761084e+03 8.83306987e+02 45 1.37514953e+01 -2.42586975e+01 4.75929951e+02 | 1.37514953e+01 -2.42586975e+01 4.75929951e+02 46 -2.61752652e+04 -1.11564446e+05 -2.08436150e+04 | -2.61752652e+04 -1.11564446e+05 -2.08436150e+04 47 -1.90576840e+06 -6.11019416e+05 1.45919266e+06 | -1.90576840e+06 -6.11019416e+05 1.45919266e+06 48 -1.14617356e+04 -7.13640906e+03 1.24124035e+03 | -1.14617356e+04 -7.13640906e+03 1.24124035e+03 49 -5.02773771e+04 -1.36799342e+05 8.33931709e+03 | -5.02773771e+04 -1.36799342e+05 8.33931709e+03 50 -4.15995386e+05 -1.43157051e+04 -3.06879709e+04 | -4.15995386e+05 -1.43157051e+04 -3.06879709e+04 51 4.81004296e+05 1.51248816e+05 2.63738515e+04 | 4.81004296e+05 1.51248816e+05 2.63738515e+04 52 2.40076911e+04 -1.53674739e+03 -3.58862454e+04 | 2.40076911e+04 -1.53674739e+03 -3.58862454e+04 53 1.12607933e+04 2.27014739e+04 1.75324839e+04 | 1.12607933e+04 2.27014739e+04 1.75324839e+04 54 -2.03652378e+03 -5.84475447e+02 -1.97516941e+03 | -2.03652378e+03 -5.84475447e+02 -1.97516941e+03 55 1.50497142e+03 1.03242503e+03 2.15516893e+03 | 1.50497142e+03 1.03242503e+03 2.15516893e+03 56 9.56829986e+03 2.64238457e+04 -2.27520304e+04 | 9.56829986e+03 2.64238457e+04 -2.27520304e+04 57 -1.96161141e+05 2.38379146e+05 1.86343946e+05 | -1.96161141e+05 2.38379146e+05 1.86343946e+05 58 5.52804769e+04 9.01992543e+04 -2.20174144e+05 | 5.52804769e+04 9.01992543e+04 -2.20174144e+05 59 2.77580919e+02 7.09204200e+02 -7.33350652e+01 | 2.77580919e+02 7.09204200e+02 -7.33350652e+01 60 2.03377825e+06 4.10655911e+05 -1.37513714e+06 | 2.03377825e+06 4.10655911e+05 -1.37513714e+06 61 4.92449172e+03 2.38139940e+03 3.51390178e+03 | 4.92449172e+03 2.38139940e+03 3.51390178e+03 62 -3.40724443e+06 -1.52536895e+07 -1.64979687e+07 | -3.40724443e+06 -1.52536895e+07 -1.64979687e+07 63 3.40324211e+06 1.52593475e+07 1.65020203e+07 | 3.40324211e+06 1.52593475e+07 1.65020203e+07 ------------------------------------------------------------------------------------------------------------------------- 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 = [29, 16, 56, 42, 63, 49, 39, 34, 26, 23, 59, 48, 32, 35, 51, 17, 1, 15, 22, 53, 45, 52, 18, 9, 30, 58, 8, 57, 62, 0, 24, 44, 12, 36, 7, 13, 33, 55, 54, 6, 47, 43, 3, 41, 31, 20, 61, 40, 11, 5, 60, 14, 21, 19, 38, 37, 2, 27, 25, 10, 50, 46, 28, 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)) = 1533944.99247 V(r_1,...,r_N) = 1533944.99247 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.57158641e+02 -2.49737196e+02 -1.64416311e+02 | -1.57158641e+02 -2.49737196e+02 -1.64416311e+02 1 8.18216317e+03 1.97557924e+03 -2.08911185e+04 | 8.18216317e+03 1.97557924e+03 -2.08911185e+04 2 -8.42585624e+04 -2.63586366e+05 -1.17207614e+05 | -8.42585624e+04 -2.63586366e+05 -1.17207614e+05 3 8.43676036e+04 2.63686389e+05 1.16578655e+05 | 8.43676036e+04 2.63686389e+05 1.16578655e+05 4 -7.86073864e+03 -2.80709112e+03 -2.02826723e+03 | -7.86073864e+03 -2.80709112e+03 -2.02826723e+03 5 6.33930071e+03 3.30483488e+03 -4.89487423e+01 | 6.33930071e+03 3.30483488e+03 -4.89487423e+01 6 -8.58599832e+03 -1.92058102e+03 2.11264815e+04 | -8.58599832e+03 -1.92058102e+03 2.11264815e+04 7 8.82704881e+00 1.44218461e+03 -1.94997888e+03 | 8.82704881e+00 1.44218461e+03 -1.94997888e+03 8 -3.37248252e+02 -1.00195648e+02 -2.15773683e+02 | -3.37248252e+02 -1.00195648e+02 -2.15773683e+02 9 -9.62938297e+05 1.02671752e+06 -1.86552397e+06 | -9.62938297e+05 1.02671752e+06 -1.86552397e+06 10 3.53645625e+02 4.03880848e+02 -8.25379850e+02 | 3.53645625e+02 4.03880848e+02 -8.25379850e+02 11 6.19418369e+00 -1.12294853e+01 -1.45608325e+01 | 6.19418369e+00 -1.12294853e+01 -1.45608325e+01 12 9.62853070e+05 -1.02711689e+06 1.86649255e+06 | 9.62853070e+05 -1.02711689e+06 1.86649255e+06 13 2.09364518e+05 -3.11706435e+04 -1.55874984e+05 | 2.09364518e+05 -3.11706435e+04 -1.55874984e+05 14 -3.90067574e+02 -3.95076575e+02 -8.11454905e+02 | -3.90067574e+02 -3.95076575e+02 -8.11454905e+02 15 -1.06543711e+03 1.85437309e+03 -8.17829064e+02 | -1.06543711e+03 1.85437309e+03 -8.17829064e+02 16 -6.73545214e+03 -6.73751077e+03 -7.17756729e+03 | -6.73545214e+03 -6.73751077e+03 -7.17756729e+03 17 -5.66431345e+04 5.43425971e+04 -5.15214936e+04 | -5.66431345e+04 5.43425971e+04 -5.15214936e+04 18 1.44632455e+02 5.52287120e+02 -6.12396129e+02 | 1.44632455e+02 5.52287120e+02 -6.12396129e+02 19 -3.31275571e+02 2.17644041e+03 -1.95441213e+03 | -3.31275571e+02 2.17644041e+03 -1.95441213e+03 20 5.52761096e+04 -5.29701238e+04 5.15412890e+04 | 5.52761096e+04 -5.29701238e+04 5.15412890e+04 21 7.92734865e+03 4.63067189e+03 7.91531301e+03 | 7.92734865e+03 4.63067189e+03 7.91531301e+03 22 -3.58047749e+04 -1.05858147e+05 -9.12097912e+04 | -3.58047749e+04 -1.05858147e+05 -9.12097912e+04 23 3.54370190e+04 1.06200063e+05 9.14807302e+04 | 3.54370190e+04 1.06200063e+05 9.14807302e+04 24 -5.97588443e+03 -2.41409157e+04 -1.21572566e+04 | -5.97588443e+03 -2.41409157e+04 -1.21572566e+04 25 1.39486202e+04 1.18508906e+04 2.89088929e+03 | 1.39486202e+04 1.18508906e+04 2.89088929e+03 26 2.21262788e+03 6.96954666e+02 -7.75608866e+02 | 2.21262788e+03 6.96954666e+02 -7.75608866e+02 27 1.05384277e+02 1.13805529e+02 8.15478283e+01 | 1.05384277e+02 1.13805529e+02 8.15478283e+01 28 -1.47181204e+02 -3.69013737e+02 -4.04285346e+02 | -1.47181204e+02 -3.69013737e+02 -4.04285346e+02 29 2.22190097e+06 -2.54370900e+06 -1.75450516e+06 | 2.22190097e+06 -2.54370900e+06 -1.75450516e+06 30 -9.73604922e+03 9.56416025e+03 1.16519275e+04 | -9.73604922e+03 9.56416025e+03 1.16519275e+04 31 -1.52913243e+01 1.23813595e+01 -1.15882366e+01 | -1.52913243e+01 1.23813595e+01 -1.15882366e+01 32 -3.66227889e+02 -5.66966195e+02 -4.64193980e+02 | -3.66227889e+02 -5.66966195e+02 -4.64193980e+02 33 -4.08054324e+06 -4.00588332e+06 5.16822987e+06 | -4.08054324e+06 -4.00588332e+06 5.16822987e+06 34 4.08103305e+06 4.00492496e+06 -5.16642459e+06 | 4.08103305e+06 4.00492496e+06 -5.16642459e+06 35 1.86218310e+03 -3.56826050e+03 -1.58718813e+03 | 1.86218310e+03 -3.56826050e+03 -1.58718813e+03 36 -1.11151571e+03 -2.65473948e+03 -2.32986821e+03 | -1.11151571e+03 -2.65473948e+03 -2.32986821e+03 37 1.30463320e+03 2.42756911e+03 2.53221799e+03 | 1.30463320e+03 2.42756911e+03 2.53221799e+03 38 -2.10187986e+04 -3.23036688e+04 -1.34727945e+04 | -2.10187986e+04 -3.23036688e+04 -1.34727945e+04 39 2.00661067e+04 3.21623324e+04 1.40875165e+04 | 2.00661067e+04 3.21623324e+04 1.40875165e+04 40 7.91226181e+02 -1.29986793e+03 1.37711910e+03 | 7.91226181e+02 -1.29986793e+03 1.37711910e+03 41 -1.17076642e+04 5.56610047e+03 -1.06177341e+04 | -1.17076642e+04 5.56610047e+03 -1.06177341e+04 42 -2.07352941e+05 2.91636395e+04 1.57159117e+05 | -2.07352941e+05 2.91636395e+04 1.57159117e+05 43 3.75067310e+02 7.61958346e+01 1.44724169e+02 | 3.75067310e+02 7.61958346e+01 1.44724169e+02 44 1.23962276e+04 -8.14902290e+03 9.19382701e+03 | 1.23962276e+04 -8.14902290e+03 9.19382701e+03 45 3.61377094e+02 3.47173873e+02 2.35387571e+02 | 3.61377094e+02 3.47173873e+02 2.35387571e+02 46 -4.17673186e+03 -1.44645212e+04 -3.90370601e+03 | -4.17673186e+03 -1.44645212e+04 -3.90370601e+03 47 -7.19427577e+03 1.03219988e+04 1.39519235e+04 | -7.19427577e+03 1.03219988e+04 1.39519235e+04 48 -1.93126524e+04 -2.18670061e+04 -1.78153434e+04 | -1.93126524e+04 -2.18670061e+04 -1.78153434e+04 49 -2.07147529e+05 -3.41117151e+05 3.37943748e+05 | -2.07147529e+05 -3.41117151e+05 3.37943748e+05 50 2.25715771e+05 3.62247507e+05 -3.21129483e+05 | 2.25715771e+05 3.62247507e+05 -3.21129483e+05 51 -1.14152406e+05 3.15840621e+04 -1.11820297e+05 | -1.14152406e+05 3.15840621e+04 -1.11820297e+05 52 -4.04444787e+04 -4.08959056e+04 -4.44798591e+04 | -4.04444787e+04 -4.08959056e+04 -4.44798591e+04 53 3.89879248e+04 4.45193970e+04 4.62399164e+04 | 3.89879248e+04 4.45193970e+04 4.62399164e+04 54 -4.91083990e+02 1.42572025e+02 1.53508642e+02 | -4.91083990e+02 1.42572025e+02 1.53508642e+02 55 1.06355334e+02 1.50680556e+02 1.27153926e+02 | 1.06355334e+02 1.50680556e+02 1.27153926e+02 56 -8.00243058e+02 3.53163428e+02 -8.69502615e+02 | -8.00243058e+02 3.53163428e+02 -8.69502615e+02 57 -2.01163256e+05 1.64037420e+05 -2.06227886e+05 | -2.01163256e+05 1.64037420e+05 -2.06227886e+05 58 -2.28972333e+06 2.44146209e+06 1.63772225e+06 | -2.28972333e+06 2.44146209e+06 1.63772225e+06 59 6.79601976e+04 1.02609937e+05 1.17210210e+05 | 6.79601976e+04 1.02609937e+05 1.17210210e+05 60 2.12737823e+05 -1.57048461e+05 1.99638612e+05 | 2.12737823e+05 -1.57048461e+05 1.99638612e+05 61 4.43448523e+01 3.74580553e+01 3.76532806e+01 | 4.43448523e+01 3.74580553e+01 3.76532806e+01 62 1.12953470e+05 -3.16046997e+04 1.10427346e+05 | 1.12953470e+05 -3.16046997e+04 1.10427346e+05 63 2.56513140e+03 9.06839990e+02 1.67481713e+03 | 2.56513140e+03 9.06839990e+02 1.67481713e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [43, 35, 27, 23, 32, 8, 60, 21, 5, 30, 61, 20, 38, 57, 31, 53, 50, 49, 26, 24, 11, 7, 47, 3, 19, 28, 18, 2, 25, 54, 9, 14, 4, 62, 51, 1, 58, 56, 12, 55, 52, 48, 44, 0, 42, 59, 63, 22, 41, 17, 16, 34, 40, 15, 29, 39, 37, 13, 36, 45, 6, 10, 33, 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)) = 436090.408205 V(r_1,...,r_N) = 436090.408205 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.34673856e+02 -3.38918577e+02 -4.27335038e+02 | -4.34673856e+02 -3.38918577e+02 -4.27335038e+02 1 -1.11199674e+03 1.91225514e+03 -1.13442108e+03 | -1.11199674e+03 1.91225514e+03 -1.13442108e+03 2 7.85767681e+00 8.48489846e+00 1.04203055e+00 | 7.85767681e+00 8.48489846e+00 1.04203055e+00 3 2.59769756e+04 -4.89771542e+04 7.20905941e+04 | 2.59769756e+04 -4.89771542e+04 7.20905941e+04 4 8.22930536e+02 -1.76709094e+03 1.22616287e+03 | 8.22930536e+02 -1.76709094e+03 1.22616287e+03 5 7.00671476e+02 1.61803920e+02 3.57048181e+02 | 7.00671476e+02 1.61803920e+02 3.57048181e+02 6 -1.57324550e+02 -1.57960135e+02 -2.36103456e+01 | -1.57324550e+02 -1.57960135e+02 -2.36103456e+01 7 1.79668872e+02 1.51106478e+02 9.44684911e+00 | 1.79668872e+02 1.51106478e+02 9.44684911e+00 8 -1.24127321e+02 -3.06933131e+02 -1.32987230e+02 | -1.24127321e+02 -3.06933131e+02 -1.32987230e+02 9 4.11692478e+03 -8.38120098e+03 -1.47923385e+04 | 4.11692478e+03 -8.38120098e+03 -1.47923385e+04 10 6.87384642e+01 5.79853994e+01 -1.25883406e+02 | 6.87384642e+01 5.79853994e+01 -1.25883406e+02 11 3.09206916e+01 2.26553625e+01 3.39766826e+01 | 3.09206916e+01 2.26553625e+01 3.39766826e+01 12 -5.72788005e+00 6.58554514e+00 -1.66245164e+00 | -5.72788005e+00 6.58554514e+00 -1.66245164e+00 13 1.42883784e+04 2.12809022e+03 -9.38878422e+03 | 1.42883784e+04 2.12809022e+03 -9.38878422e+03 14 -4.22074187e+03 8.42209953e+03 1.48922645e+04 | -4.22074187e+03 8.42209953e+03 1.48922645e+04 15 4.19442602e+01 1.01346870e+02 1.38259075e+02 | 4.19442602e+01 1.01346870e+02 1.38259075e+02 16 -2.56134170e+02 -4.74386840e+02 -4.87061355e+02 | -2.56134170e+02 -4.74386840e+02 -4.87061355e+02 17 1.95647129e+06 -1.70063340e+06 -1.38611052e+06 | 1.95647129e+06 -1.70063340e+06 -1.38611052e+06 18 -3.40826136e-01 -6.32519410e+00 8.75161551e+00 | -3.40826136e-01 -6.32519410e+00 8.75161551e+00 19 -2.76654228e+04 7.23931703e+04 -1.31205471e+05 | -2.76654228e+04 7.23931703e+04 -1.31205471e+05 20 1.58687595e+03 -2.80553786e+02 1.21977191e+03 | 1.58687595e+03 -2.80553786e+02 1.21977191e+03 21 -9.14262705e+01 1.55239041e+02 -1.34554454e+02 | -9.14262705e+01 1.55239041e+02 -1.34554454e+02 22 -1.95823970e+06 1.70159304e+06 1.38563472e+06 | -1.95823970e+06 1.70159304e+06 1.38563472e+06 23 -8.43237927e+05 4.00248928e+05 -3.83898786e+05 | -8.43237927e+05 4.00248928e+05 -3.83898786e+05 24 -2.55693986e+04 4.88048027e+04 -7.24109743e+04 | -2.55693986e+04 4.88048027e+04 -7.24109743e+04 25 -2.12439721e+03 1.43788974e+03 -1.38984606e+03 | -2.12439721e+03 1.43788974e+03 -1.38984606e+03 26 -3.10036810e+04 -2.58282977e+04 -3.89120350e+04 | -3.10036810e+04 -2.58282977e+04 -3.89120350e+04 27 3.10050011e+04 2.58341058e+04 3.89091099e+04 | 3.10050011e+04 2.58341058e+04 3.89091099e+04 28 1.02309188e+03 -3.33461619e+03 -8.96037779e+01 | 1.02309188e+03 -3.33461619e+03 -8.96037779e+01 29 1.50347685e+03 1.77478997e+03 1.10128071e+03 | 1.50347685e+03 1.77478997e+03 1.10128071e+03 30 -6.71909028e+04 -1.26238529e+05 -1.42592775e+04 | -6.71909028e+04 -1.26238529e+05 -1.42592775e+04 31 9.48218055e+04 5.38406252e+04 1.45447439e+05 | 9.48218055e+04 5.38406252e+04 1.45447439e+05 32 4.16389033e+00 4.26085757e+00 -7.20247820e-01 | 4.16389033e+00 4.26085757e+00 -7.20247820e-01 33 -1.56635767e+03 -2.05950752e+03 1.42401314e+03 | -1.56635767e+03 -2.05950752e+03 1.42401314e+03 34 3.21209478e+02 5.95956366e+02 -3.33774410e+03 | 3.21209478e+02 5.95956366e+02 -3.33774410e+03 35 -7.31330752e+03 -4.17418722e+03 9.72698917e+03 | -7.31330752e+03 -4.17418722e+03 9.72698917e+03 36 3.59906930e+00 -3.90916193e+01 4.50076349e+01 | 3.59906930e+00 -3.90916193e+01 4.50076349e+01 37 -4.10175891e+02 -1.49623460e+02 7.53645894e+02 | -4.10175891e+02 -1.49623460e+02 7.53645894e+02 38 -1.91749099e+01 -3.19434758e+01 -1.79649552e+01 | -1.91749099e+01 -3.19434758e+01 -1.79649552e+01 39 1.80810467e+01 1.68476245e+00 3.10109999e+01 | 1.80810467e+01 1.68476245e+00 3.10109999e+01 40 -2.09984655e+02 -1.20793866e+02 -1.24474681e+02 | -2.09984655e+02 -1.20793866e+02 -1.24474681e+02 41 -4.40360605e+02 4.51763389e+02 -1.02337837e+02 | -4.40360605e+02 4.51763389e+02 -1.02337837e+02 42 -1.41609130e+04 -2.00387747e+03 9.04674991e+03 | -1.41609130e+04 -2.00387747e+03 9.04674991e+03 43 3.68301111e+02 -2.55208255e+02 -2.80247587e+02 | 3.68301111e+02 -2.55208255e+02 -2.80247587e+02 44 2.67896349e+02 -9.21616171e+02 1.39941473e+02 | 2.67896349e+02 -9.21616171e+02 1.39941473e+02 45 2.67909204e+02 3.89868598e+02 3.97201439e+02 | 2.67909204e+02 3.89868598e+02 3.97201439e+02 46 9.23408178e+02 -7.40521204e+02 -1.64936606e+02 | 9.23408178e+02 -7.40521204e+02 -1.64936606e+02 47 -1.70154937e+02 -1.59924059e+02 2.13761237e+02 | -1.70154937e+02 -1.59924059e+02 2.13761237e+02 48 -9.83039662e+02 -1.13735391e+03 -1.36079904e+03 | -9.83039662e+02 -1.13735391e+03 -1.36079904e+03 49 -2.26634431e+03 1.29920548e+03 -7.72514025e+02 | -2.26634431e+03 1.29920548e+03 -7.72514025e+02 50 8.43209070e+05 -4.00293440e+05 3.83860243e+05 | 8.43209070e+05 -4.00293440e+05 3.83860243e+05 51 3.34617154e+01 3.07110757e+01 3.65150875e+01 | 3.34617154e+01 3.07110757e+01 3.65150875e+01 52 3.24523886e+03 -1.40043828e+02 2.10669921e+03 | 3.24523886e+03 -1.40043828e+02 2.10669921e+03 53 -3.49713099e+04 -3.10480174e+04 5.11908465e+04 | -3.49713099e+04 -3.10480174e+04 5.11908465e+04 54 -1.13805778e+04 -6.46844207e+04 -5.53465111e+04 | -1.13805778e+04 -6.46844207e+04 -5.53465111e+04 55 1.13833957e+04 6.46914383e+04 5.53495939e+04 | 1.13833957e+04 6.46914383e+04 5.53495939e+04 56 8.14892161e+03 6.48254177e+03 -8.20322015e+03 | 8.14892161e+03 6.48254177e+03 -8.20322015e+03 57 2.91105464e+02 -6.58970334e+02 -4.21401277e+02 | 2.91105464e+02 -6.58970334e+02 -4.21401277e+02 58 -2.77860890e+02 2.94194374e+02 -1.90249641e+02 | -2.77860890e+02 2.94194374e+02 -1.90249641e+02 59 3.01335193e+02 2.08097350e+02 3.42750589e+02 | 3.01335193e+02 2.08097350e+02 3.42750589e+02 60 -3.66231658e+02 2.41012566e+02 -1.17746688e+02 | -3.66231658e+02 2.41012566e+02 -1.17746688e+02 61 1.55731036e+02 1.65281754e+02 1.70411516e+02 | 1.55731036e+02 1.65281754e+02 1.70411516e+02 62 3.43804170e+04 3.14363846e+04 -5.05351014e+04 | 3.43804170e+04 3.14363846e+04 -5.05351014e+04 63 -8.26365057e-02 -3.49364327e+00 -4.12213731e+00 | -8.26365057e-02 -3.49364327e+00 -4.12213731e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Th (Configuration in file "config-Th.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [58, 59, 30, 16, 40, 37, 26, 22, 48, 63, 29, 28, 23, 46, 51, 43, 3, 31, 60, 32, 62, 33, 7, 12, 61, 55, 6, 41, 11, 10, 2, 17, 19, 21, 53, 36, 35, 5, 56, 45, 4, 27, 49, 15, 50, 39, 13, 57, 8, 42, 44, 14, 54, 34, 52, 25, 38, 47, 0, 1, 18, 24, 20, 9] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 5343220.41964 V(r_1,...,r_N) = 5343220.41964 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.95724070e+04 -7.06577371e+04 -4.07325169e+04 | -8.95724070e+04 -7.06577371e+04 -4.07325169e+04 1 3.34125520e+04 9.59585633e+04 2.92629824e+03 | 3.34125520e+04 9.59585633e+04 2.92629824e+03 2 -8.66692266e+05 -9.55473345e+05 -1.65701802e+06 | -8.66692266e+05 -9.55473345e+05 -1.65701802e+06 3 8.87519231e+05 9.55287468e+05 1.64729397e+06 | 8.87519231e+05 9.55287468e+05 1.64729397e+06 4 1.98383839e+04 -5.31345393e+04 2.54667216e+04 | 1.98383839e+04 -5.31345393e+04 2.54667216e+04 5 4.35471439e+03 -3.83067743e+04 -6.08469065e+04 | 4.35471439e+03 -3.83067743e+04 -6.08469065e+04 6 -1.31063479e+06 -7.10023216e+06 -3.05130125e+06 | -1.31063479e+06 -7.10023216e+06 -3.05130125e+06 7 1.30706512e+06 7.10337547e+06 3.05833554e+06 | 1.30706512e+06 7.10337547e+06 3.05833554e+06 8 -8.06348558e+04 -1.15234231e+05 -2.55397424e+04 | -8.06348558e+04 -1.15234231e+05 -2.55397424e+04 9 7.87891185e+04 1.17728949e+05 -1.50350239e+04 | 7.87891185e+04 1.17728949e+05 -1.50350239e+04 10 -8.02762488e+04 -1.05249741e+05 -7.73030627e+04 | -8.02762488e+04 -1.05249741e+05 -7.73030627e+04 11 9.01487779e+04 1.03866883e+05 7.14450832e+04 | 9.01487779e+04 1.03866883e+05 7.14450832e+04 12 -2.30339128e+03 -1.93069492e+04 -1.73438107e+04 | -2.30339128e+03 -1.93069492e+04 -1.73438107e+04 13 4.70439728e+04 -3.91813805e+04 -1.08172898e+04 | 4.70439728e+04 -3.91813805e+04 -1.08172898e+04 14 -2.49142306e+04 -1.02349376e+05 -2.60315961e+04 | -2.49142306e+04 -1.02349376e+05 -2.60315961e+04 15 8.55621201e+04 -4.53984994e+05 -6.45909447e+05 | 8.55621201e+04 -4.53984994e+05 -6.45909447e+05 16 -1.73774575e+03 -1.18386986e+03 -1.55091365e+03 | -1.73774575e+03 -1.18386986e+03 -1.55091365e+03 17 -6.21126814e+05 1.90804664e+05 -4.47138509e+05 | -6.21126814e+05 1.90804664e+05 -4.47138509e+05 18 6.68906075e+04 8.57138103e+04 -6.31216607e+04 | 6.68906075e+04 8.57138103e+04 -6.31216607e+04 19 -1.58921371e+04 4.56976679e+04 -5.94171529e+04 | -1.58921371e+04 4.56976679e+04 -5.94171529e+04 20 5.39503275e+05 -2.79685581e+05 4.88841085e+05 | 5.39503275e+05 -2.79685581e+05 4.88841085e+05 21 1.41406002e+06 -1.61659136e+06 -1.07763263e+06 | 1.41406002e+06 -1.61659136e+06 -1.07763263e+06 22 -8.25191819e+02 1.87076342e+02 -6.97196605e+02 | -8.25191819e+02 1.87076342e+02 -6.97196605e+02 23 -8.80850884e+04 1.12474676e+05 -8.75841893e+04 | -8.80850884e+04 1.12474676e+05 -8.75841893e+04 24 4.21290464e+03 4.90872419e+03 -5.82625100e+03 | 4.21290464e+03 4.90872419e+03 -5.82625100e+03 25 -2.93692389e+05 -2.47855255e+05 1.77296203e+05 | -2.93692389e+05 -2.47855255e+05 1.77296203e+05 26 -2.78931019e+05 -2.18362193e+05 -1.04375573e+06 | -2.78931019e+05 -2.18362193e+05 -1.04375573e+06 27 5.72480287e+05 4.69684655e+05 8.62409604e+05 | 5.72480287e+05 4.69684655e+05 8.62409604e+05 28 -1.36692787e+04 -1.52600936e+04 -3.14359380e+04 | -1.36692787e+04 -1.52600936e+04 -3.14359380e+04 29 5.78609071e+05 -6.84629170e+05 -3.08967718e+05 | 5.78609071e+05 -6.84629170e+05 -3.08967718e+05 30 6.11695873e+03 -4.32877802e+04 5.28785082e+04 | 6.11695873e+03 -4.32877802e+04 5.28785082e+04 31 -7.75174106e+05 1.22838457e+06 -7.65130051e+05 | -7.75174106e+05 1.22838457e+06 -7.65130051e+05 32 -1.94878084e+02 -9.05462862e+02 -2.85850629e+02 | -1.94878084e+02 -9.05462862e+02 -2.85850629e+02 33 3.84036834e+06 -1.15781720e+07 -1.64180029e+06 | 3.84036834e+06 -1.15781720e+07 -1.64180029e+06 34 -2.38095152e+04 2.96790132e+04 7.15335931e+04 | -2.38095152e+04 2.96790132e+04 7.15335931e+04 35 1.62421111e+02 3.18119215e+03 5.81243728e+02 | 1.62421111e+02 3.18119215e+03 5.81243728e+02 36 -7.53957267e+02 -2.48530853e+03 -1.19107637e+03 | -7.53957267e+02 -2.48530853e+03 -1.19107637e+03 37 -1.51995882e+03 5.46057941e+01 3.97770467e+03 | -1.51995882e+03 5.46057941e+01 3.97770467e+03 38 -3.97919607e+06 1.13326253e+07 1.11712421e+06 | -3.97919607e+06 1.13326253e+07 1.11712421e+06 39 1.37997198e+05 2.45911128e+05 5.25476823e+05 | 1.37997198e+05 2.45911128e+05 5.25476823e+05 40 -1.25074391e+03 -5.84378776e+03 5.99194995e+02 | -1.25074391e+03 -5.84378776e+03 5.99194995e+02 41 1.76133587e+04 -1.46632124e+04 -1.35223939e+04 | 1.76133587e+04 -1.46632124e+04 -1.35223939e+04 42 2.93550762e+05 -2.33438265e+05 1.55893278e+05 | 2.93550762e+05 -2.33438265e+05 1.55893278e+05 43 2.02176214e+03 1.05775951e+03 1.08331140e+03 | 2.02176214e+03 1.05775951e+03 1.08331140e+03 44 3.08244039e+04 -1.86661674e+05 -3.16964653e+05 | 3.08244039e+04 -1.86661674e+05 -3.16964653e+05 45 -2.08084743e+04 1.77910942e+05 3.21151838e+05 | -2.08084743e+04 1.77910942e+05 3.21151838e+05 46 -1.43701426e+05 -8.19572573e+04 -1.97563038e+05 | -1.43701426e+05 -8.19572573e+04 -1.97563038e+05 47 1.19728838e+05 1.00963452e+05 2.16461611e+05 | 1.19728838e+05 1.00963452e+05 2.16461611e+05 48 -9.38301240e+05 -1.39730553e+06 -7.89489791e+05 | -9.38301240e+05 -1.39730553e+06 -7.89489791e+05 49 3.30006903e+06 -1.05973301e+05 -2.13367690e+06 | 3.30006903e+06 -1.05973301e+05 -2.13367690e+06 50 -1.26034500e+06 1.50698328e+06 1.09216653e+06 | -1.26034500e+06 1.50698328e+06 1.09216653e+06 51 1.98228100e+04 3.97903742e+04 2.29987367e+04 | 1.98228100e+04 3.97903742e+04 2.29987367e+04 52 -3.91330656e+05 -4.62686193e+05 -8.98526395e+05 | -3.91330656e+05 -4.62686193e+05 -8.98526395e+05 53 4.09960777e+05 4.51042740e+05 9.30644903e+05 | 4.09960777e+05 4.51042740e+05 9.30644903e+05 54 -2.49156147e+06 1.40712950e+06 2.92784342e+06 | -2.49156147e+06 1.40712950e+06 2.92784342e+06 55 2.55963352e+04 8.53516956e+04 4.80768804e+04 | 2.55963352e+04 8.53516956e+04 4.80768804e+04 56 -3.72116120e+05 8.33779755e+05 5.65138193e+05 | -3.72116120e+05 8.33779755e+05 5.65138193e+05 57 -5.46305991e+05 1.74888420e+05 -6.43032303e+05 | -5.46305991e+05 1.74888420e+05 -6.43032303e+05 58 2.26544936e+05 -5.12511481e+05 1.10946318e+06 | 2.26544936e+05 -5.12511481e+05 1.10946318e+06 59 1.52412910e+03 1.35626774e+03 2.14350984e+03 | 1.52412910e+03 1.35626774e+03 2.14350984e+03 60 5.01648160e+05 -2.58148105e+05 5.53414686e+05 | 5.01648160e+05 -2.58148105e+05 5.53414686e+05 61 8.35704992e+04 5.34504534e+04 8.15616666e+04 | 8.35704992e+04 5.34504534e+04 8.15616666e+04 62 -3.39477686e+04 3.61354427e+04 1.69959780e+04 | -3.39477686e+04 3.61354427e+04 1.69959780e+04 63 2.69436760e+03 5.35364245e+03 4.96578408e+03 | 2.69436760e+03 5.35364245e+03 4.96578408e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [55, 14, 30, 34, 12, 48, 60, 49, 54, 31, 57, 29, 4, 63, 1, 19, 41, 44, 52, 15, 61, 36, 46, 43, 32, 39, 38, 58, 33, 11, 2, 9, 24, 28, 3, 37, 21, 35, 26, 25, 53, 16, 51, 23, 17, 47, 22, 45, 5, 7, 56, 42, 18, 40, 8, 0, 50, 10, 27, 62, 6, 20, 59, 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)) = 238158.102516 V(r_1,...,r_N) = 238158.102516 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.18320409e+03 -8.57827933e+02 -1.12534155e+03 | -1.18320409e+03 -8.57827933e+02 -1.12534155e+03 1 3.24674427e+03 -1.04307323e+03 -7.63584997e+02 | 3.24674427e+03 -1.04307323e+03 -7.63584997e+02 2 -8.08856369e+01 -8.49663042e+01 -5.83573863e+01 | -8.08856369e+01 -8.49663042e+01 -5.83573863e+01 3 -2.57532379e+03 -7.91414631e+03 1.98597829e+03 | -2.57532379e+03 -7.91414631e+03 1.98597829e+03 4 -9.67816208e+00 -3.29019363e+02 -2.35052284e+02 | -9.67816208e+00 -3.29019363e+02 -2.35052284e+02 5 4.81682944e+04 -7.05183775e+04 -6.15498624e+04 | 4.81682944e+04 -7.05183775e+04 -6.15498624e+04 6 -2.95318896e+03 7.84353273e+02 4.00899591e+02 | -2.95318896e+03 7.84353273e+02 4.00899591e+02 7 2.91808134e+02 4.31895931e+02 1.08091210e+03 | 2.91808134e+02 4.31895931e+02 1.08091210e+03 8 -8.91980977e+01 -1.31350458e+02 -1.06101514e+02 | -8.91980977e+01 -1.31350458e+02 -1.06101514e+02 9 3.27174551e+03 -5.46177534e+03 -7.52952288e+03 | 3.27174551e+03 -5.46177534e+03 -7.52952288e+03 10 -5.83420654e+03 -3.67298070e+03 -6.02184363e+03 | -5.83420654e+03 -3.67298070e+03 -6.02184363e+03 11 6.94983027e+03 3.34072892e+03 5.09151194e+03 | 6.94983027e+03 3.34072892e+03 5.09151194e+03 12 5.61535337e+03 -5.16265824e+04 -3.20283555e+04 | 5.61535337e+03 -5.16265824e+04 -3.20283555e+04 13 -5.61838241e+03 5.16295398e+04 3.20307598e+04 | -5.61838241e+03 5.16295398e+04 3.20307598e+04 14 -3.49402754e+03 5.21342850e+03 7.59474600e+03 | -3.49402754e+03 5.21342850e+03 7.59474600e+03 15 4.73594040e+01 -5.44992434e+02 -2.14356072e+02 | 4.73594040e+01 -5.44992434e+02 -2.14356072e+02 16 -1.91280674e+02 -2.40103624e+02 -2.27525288e+02 | -1.91280674e+02 -2.40103624e+02 -2.27525288e+02 17 5.18022948e+03 -5.55312742e+03 -5.00920461e+03 | 5.18022948e+03 -5.55312742e+03 -5.00920461e+03 18 9.36769939e+01 3.02634029e+02 -6.80585624e+02 | 9.36769939e+01 3.02634029e+02 -6.80585624e+02 19 1.99579206e+01 1.94361434e+02 4.78493066e+00 | 1.99579206e+01 1.94361434e+02 4.78493066e+00 20 5.69247405e+01 -3.46543039e+02 -2.27197926e+02 | 5.69247405e+01 -3.46543039e+02 -2.27197926e+02 21 -2.18253038e+04 -6.41293501e+03 1.40287793e+04 | -2.18253038e+04 -6.41293501e+03 1.40287793e+04 22 -3.51267111e+04 -3.06048102e+04 -1.77062010e+04 | -3.51267111e+04 -3.06048102e+04 -1.77062010e+04 23 2.87271678e+04 3.62206915e+04 2.12772211e+04 | 2.87271678e+04 3.62206915e+04 2.12772211e+04 24 2.27554773e+03 8.06265009e+03 -2.08587803e+03 | 2.27554773e+03 8.06265009e+03 -2.08587803e+03 25 -1.70677434e+03 6.36665219e+03 -6.49212248e+03 | -1.70677434e+03 6.36665219e+03 -6.49212248e+03 26 2.06416043e+02 -2.42935116e+02 -2.86812084e+02 | 2.06416043e+02 -2.42935116e+02 -2.86812084e+02 27 8.20601415e+01 4.51055537e+02 2.32267917e+02 | 8.20601415e+01 4.51055537e+02 2.32267917e+02 28 9.66875435e+02 -6.04634529e+03 7.40756833e+03 | 9.66875435e+02 -6.04634529e+03 7.40756833e+03 29 6.25114986e+02 -4.90925059e+02 -5.88010412e+02 | 6.25114986e+02 -4.90925059e+02 -5.88010412e+02 30 1.70554569e+04 4.23022185e+03 -1.38984196e+04 | 1.70554569e+04 4.23022185e+03 -1.38984196e+04 31 5.35932669e+03 2.51823432e+03 6.32739198e+01 | 5.35932669e+03 2.51823432e+03 6.32739198e+01 32 -2.01597199e+02 -7.76794576e+01 -1.56561493e+02 | -2.01597199e+02 -7.76794576e+01 -1.56561493e+02 33 5.22890031e+01 1.48587018e+02 -5.32941856e+01 | 5.22890031e+01 1.48587018e+02 -5.32941856e+01 34 -6.15779272e+04 5.55795748e+04 5.43212098e+04 | -6.15779272e+04 5.55795748e+04 5.43212098e+04 35 1.36770365e+04 1.51059876e+04 7.79679191e+03 | 1.36770365e+04 1.51059876e+04 7.79679191e+03 36 -1.20724920e+03 -1.34766249e+03 1.59715489e+02 | -1.20724920e+03 -1.34766249e+03 1.59715489e+02 37 -2.39935356e+03 -4.92267963e+03 1.26908233e+03 | -2.39935356e+03 -4.92267963e+03 1.26908233e+03 38 -9.66949376e+02 -6.36530078e+02 -5.18268179e+02 | -9.66949376e+02 -6.36530078e+02 -5.18268179e+02 39 9.21633192e+02 5.50798480e+02 5.67722971e+02 | 9.21633192e+02 5.50798480e+02 5.67722971e+02 40 -2.93622538e+02 -4.71557853e+02 -5.42033007e+02 | -2.93622538e+02 -4.71557853e+02 -5.42033007e+02 41 7.20564673e+01 3.77718039e+02 3.24161525e+02 | 7.20564673e+01 3.77718039e+02 3.24161525e+02 42 -6.30891061e+04 -4.12915452e+04 -9.90518443e+02 | -6.30891061e+04 -4.12915452e+04 -9.90518443e+02 43 6.33655684e+04 4.13965476e+04 9.27523257e+02 | 6.33655684e+04 4.13965476e+04 9.27523257e+02 44 -8.20233195e+02 -6.02655409e+02 -3.56812756e+02 | -8.20233195e+02 -6.02655409e+02 -3.56812756e+02 45 9.38825090e+02 4.65959671e+02 5.58506102e+02 | 9.38825090e+02 4.65959671e+02 5.58506102e+02 46 -1.55454444e+04 -2.46890520e+04 -1.74125677e+04 | -1.55454444e+04 -2.46890520e+04 -1.74125677e+04 47 1.48904730e+04 2.87549809e+04 1.89067851e+04 | 1.48904730e+04 2.87549809e+04 1.89067851e+04 48 -2.04302064e+05 -2.31795507e+05 -3.44763711e+05 | -2.04302064e+05 -2.31795507e+05 -3.44763711e+05 49 2.05275829e+05 2.30603815e+05 3.44701787e+05 | 2.05275829e+05 2.30603815e+05 3.44701787e+05 50 6.27839314e+02 9.06991135e+00 1.81396120e+03 | 6.27839314e+02 9.06991135e+00 1.81396120e+03 51 -1.92289963e+03 1.00034910e+01 -3.75886976e+03 | -1.92289963e+03 1.00034910e+01 -3.75886976e+03 52 -2.82302867e+05 -2.74420351e+05 -2.44260931e+05 | -2.82302867e+05 -2.74420351e+05 -2.44260931e+05 53 2.82395657e+05 2.74463471e+05 2.44298009e+05 | 2.82395657e+05 2.74463471e+05 2.44298009e+05 54 -1.24357606e+03 1.76031285e+03 3.53654768e+02 | -1.24357606e+03 1.76031285e+03 3.53654768e+02 55 2.33340242e+00 -2.87151543e+00 -2.81771917e+00 | 2.33340242e+00 -2.87151543e+00 -2.81771917e+00 56 -9.95394112e+03 -3.67151359e+04 -2.17671387e+04 | -9.95394112e+03 -3.67151359e+04 -2.17671387e+04 57 5.21197970e+03 3.38429236e+04 2.40652685e+04 | 5.21197970e+03 3.38429236e+04 2.40652685e+04 58 -4.00965747e+05 -4.07231991e+05 -2.38287402e+05 | -4.00965747e+05 -4.07231991e+05 -2.38287402e+05 59 4.05230228e+05 4.11276472e+05 2.36900757e+05 | 4.05230228e+05 4.11276472e+05 2.36900757e+05 60 4.02044543e+03 1.96006023e+03 -2.77232003e+03 | 4.02044543e+03 1.96006023e+03 -2.77232003e+03 61 2.96907809e+02 2.22029112e+02 2.15798407e+02 | 2.96907809e+02 2.22029112e+02 2.15798407e+02 62 -3.19316752e+03 -5.28177710e+02 4.52201562e+03 | -3.19316752e+03 -5.28177710e+02 4.52201562e+03 63 5.45491842e+03 5.81453487e+02 -4.23871324e+02 | 5.45491842e+03 5.81453487e+02 -4.23871324e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Tl (Configuration in file "config-Tl.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [4, 53, 45, 11, 0, 39, 8, 33, 6, 54, 60, 3, 44, 46, 20, 55, 49, 43, 61, 24, 14, 47, 56, 29, 19, 36, 37, 59, 30, 23, 28, 57, 52, 7, 40, 63, 25, 26, 51, 5, 34, 48, 58, 17, 12, 2, 13, 21, 41, 16, 62, 38, 32, 1, 9, 15, 22, 31, 42, 27, 10, 18, 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)) = 1459975.68877 V(r_1,...,r_N) = 1459975.68877 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.25101019e+01 -2.57659905e+01 -1.95469738e+01 | -1.25101019e+01 -2.57659905e+01 -1.95469738e+01 1 1.39426022e+01 9.81413861e+00 7.27314662e+00 | 1.39426022e+01 9.81413861e+00 7.27314662e+00 2 -6.95390628e+01 -1.37252993e+02 -6.63314231e+01 | -6.95390628e+01 -1.37252993e+02 -6.63314231e+01 3 7.83462422e+01 1.29001280e+02 5.72809957e+01 | 7.83462422e+01 1.29001280e+02 5.72809957e+01 4 -1.53087764e+02 -1.49642830e+01 -3.03522281e+02 | -1.53087764e+02 -1.49642830e+01 -3.03522281e+02 5 -9.53415682e+03 4.14681100e+03 -2.16240020e+03 | -9.53415682e+03 4.14681100e+03 -2.16240020e+03 6 -3.40711919e+01 1.36255155e+01 -3.38425106e+00 | -3.40711919e+01 1.36255155e+01 -3.38425106e+00 7 -8.03236786e+04 3.12642238e+05 -1.75314558e+05 | -8.03236786e+04 3.12642238e+05 -1.75314558e+05 8 -1.40520206e+00 -4.07961186e-01 -4.78388037e-01 | -1.40520206e+00 -4.07961186e-01 -4.78388037e-01 9 1.81147933e+01 -1.25759269e+02 1.07088136e+02 | 1.81147933e+01 -1.25759269e+02 1.07088136e+02 10 2.73437254e+01 4.35460628e+01 -2.06151173e+02 | 2.73437254e+01 4.35460628e+01 -2.06151173e+02 11 4.33893110e+01 -2.64414243e+01 1.32147391e+01 | 4.33893110e+01 -2.64414243e+01 1.32147391e+01 12 -9.55145734e+00 -2.46968187e+01 -2.04862396e+00 | -9.55145734e+00 -2.46968187e+01 -2.04862396e+00 13 2.01721032e+01 1.76191029e+01 -2.72057225e+00 | 2.01721032e+01 1.76191029e+01 -2.72057225e+00 14 -8.16054985e+01 5.44107554e+01 6.47664171e+01 | -8.16054985e+01 5.44107554e+01 6.47664171e+01 15 -5.60542576e+05 3.53633765e+06 -7.97158715e+05 | -5.60542576e+05 3.53633765e+06 -7.97158715e+05 16 -3.16393760e+00 -5.00859634e+00 -4.88457287e+00 | -3.16393760e+00 -5.00859634e+00 -4.88457287e+00 17 -4.00120586e+03 2.48567187e+03 -5.22608825e+02 | -4.00120586e+03 2.48567187e+03 -5.22608825e+02 18 9.15505839e+00 2.42412777e+01 -3.71021009e+01 | 9.15505839e+00 2.42412777e+01 -3.71021009e+01 19 -2.86238860e+02 2.64326657e+02 -2.89194106e+02 | -2.86238860e+02 2.64326657e+02 -2.89194106e+02 20 4.00621829e+03 -2.51393433e+03 5.67235021e+02 | 4.00621829e+03 -2.51393433e+03 5.67235021e+02 21 -1.33360745e+03 8.72046653e+02 -1.35039567e+03 | -1.33360745e+03 8.72046653e+02 -1.35039567e+03 22 -1.72698746e+02 -1.12262439e+02 -3.05036350e+01 | -1.72698746e+02 -1.12262439e+02 -3.05036350e+01 23 1.52926047e+02 1.27865727e+02 3.59682229e+01 | 1.52926047e+02 1.27865727e+02 3.59682229e+01 24 -3.73959354e+02 -8.97146990e+01 -1.17063144e+02 | -3.73959354e+02 -8.97146990e+01 -1.17063144e+02 25 -3.22339636e+05 1.99531307e+05 -3.17012042e+05 | -3.22339636e+05 1.99531307e+05 -3.17012042e+05 26 1.10834219e+04 3.26964686e+04 -2.54102204e+04 | 1.10834219e+04 3.26964686e+04 -2.54102204e+04 27 2.98248627e+01 5.70110342e+01 2.96037402e+01 | 2.98248627e+01 5.70110342e+01 2.96037402e+01 28 3.11474562e+05 -2.32201184e+05 3.42444914e+05 | 3.11474562e+05 -2.32201184e+05 3.42444914e+05 29 1.09294572e+02 5.69295084e+01 7.58159055e+01 | 1.09294572e+02 5.69295084e+01 7.58159055e+01 30 2.90862989e+02 -2.55003133e+02 2.76874582e+02 | 2.90862989e+02 -2.55003133e+02 2.76874582e+02 31 -1.48335235e+03 3.39877727e+03 -2.27333647e+03 | -1.48335235e+03 3.39877727e+03 -2.27333647e+03 32 -3.51193141e+01 -6.81168355e+00 -3.42272139e+01 | -3.51193141e+01 -6.81168355e+00 -3.42272139e+01 33 -1.42020499e+02 -8.21235632e+01 -6.47846021e+01 | -1.42020499e+02 -8.21235632e+01 -6.47846021e+01 34 8.04499011e+04 -3.12504390e+05 1.75234208e+05 | 8.04499011e+04 -3.12504390e+05 1.75234208e+05 35 1.19335943e+07 -6.86082520e+06 -5.31193273e+06 | 1.19335943e+07 -6.86082520e+06 -5.31193273e+06 36 -3.49227150e+01 -1.16076576e+02 1.37242159e+02 | -3.49227150e+01 -1.16076576e+02 1.37242159e+02 37 -7.33597626e+02 -1.19503612e+03 1.20742738e+03 | -7.33597626e+02 -1.19503612e+03 1.20742738e+03 38 -3.49718420e+02 -5.89933866e+02 -2.61449867e+02 | -3.49718420e+02 -5.89933866e+02 -2.61449867e+02 39 1.71308836e+02 5.44549910e+02 4.17877052e+02 | 1.71308836e+02 5.44549910e+02 4.17877052e+02 40 9.58893300e+03 -4.20536220e+03 2.29032642e+03 | 9.58893300e+03 -4.20536220e+03 2.29032642e+03 41 -8.39342575e+03 3.05387104e+03 -4.59709151e+03 | -8.39342575e+03 3.05387104e+03 -4.59709151e+03 42 5.60640652e+05 -3.53640491e+06 7.97134594e+05 | 5.60640652e+05 -3.53640491e+06 7.97134594e+05 43 -1.40162949e-01 -1.29143142e+00 -3.25589959e-01 | -1.40162949e-01 -1.29143142e+00 -3.25589959e-01 44 8.61068889e+03 -3.19450101e+03 4.61378834e+03 | 8.61068889e+03 -3.19450101e+03 4.61378834e+03 45 3.46560125e+01 3.67315212e+01 5.51781898e+01 | 3.46560125e+01 3.67315212e+01 5.51781898e+01 46 6.15517928e+02 1.26402239e+03 -1.23996597e+03 | 6.15517928e+02 1.26402239e+03 -1.23996597e+03 47 1.10296921e+02 1.68044321e+02 1.75946058e+02 | 1.10296921e+02 1.68044321e+02 1.75946058e+02 48 -3.10836367e+01 1.00835501e+01 1.48767767e+01 | -3.10836367e+01 1.00835501e+01 1.48767767e+01 49 1.71036791e+00 9.73292202e+00 5.81619806e+00 | 1.71036791e+00 9.73292202e+00 5.81619806e+00 50 -1.44627417e+02 -6.09470678e+01 -2.31449771e+02 | -1.44627417e+02 -6.09470678e+01 -2.31449771e+02 51 9.14868282e+01 1.33182268e+02 2.23552461e+02 | 9.14868282e+01 1.33182268e+02 2.23552461e+02 52 -1.19334192e+07 6.86086599e+06 5.31177419e+06 | -1.19334192e+07 6.86086599e+06 5.31177419e+06 53 -4.44763503e+01 -1.64322529e+02 4.46360935e+01 | -4.44763503e+01 -1.64322529e+02 4.46360935e+01 54 -2.31881567e+02 -1.57727029e+02 -8.62884145e+01 | -2.31881567e+02 -1.57727029e+02 -8.62884145e+01 55 2.33009606e+02 1.56312398e+02 8.52514643e+01 | 2.33009606e+02 1.56312398e+02 8.52514643e+01 56 1.23348213e+03 -9.66556772e+02 1.30123353e+03 | 1.23348213e+03 -9.66556772e+02 1.30123353e+03 57 1.16512106e+01 5.67938822e+01 1.19236478e+02 | 1.16512106e+01 5.67938822e+01 1.19236478e+02 58 1.51970158e+03 -3.38329364e+03 2.23139291e+03 | 1.51970158e+03 -3.38329364e+03 2.23139291e+03 59 1.07230313e+01 6.05464512e+00 1.07435960e+01 | 1.07230313e+01 6.05464512e+00 1.07435960e+01 60 -1.43164802e+02 -6.04209661e+01 -9.94271464e+01 | -1.43164802e+02 -6.04209661e+01 -9.94271464e+01 61 1.41391824e+02 6.13803523e+01 9.89947255e+01 | 1.41391824e+02 6.13803523e+01 9.89947255e+01 62 -1.30585081e+03 -9.91456049e+02 -5.73042036e+02 | -1.30585081e+03 -9.91456049e+02 -5.73042036e+02 63 1.34828873e+03 1.16664245e+03 5.51437109e+02 | 1.34828873e+03 1.16664245e+03 5.51437109e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [49, 26, 31, 8, 25, 46, 32, 40, 3, 54, 58, 51, 34, 42, 27, 50, 63, 18, 17, 29, 23, 28, 33, 20, 59, 4, 1, 14, 21, 19, 35, 2, 6, 22, 12, 30, 41, 43, 55, 53, 7, 36, 13, 37, 61, 47, 5, 45, 52, 0, 15, 11, 48, 39, 9, 38, 62, 60, 10, 24, 57, 44, 56, 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)) = 369265.230486 V(r_1,...,r_N) = 369265.230486 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.96938500e+01 -1.33882626e+02 -1.09421625e+02 | -8.96938500e+01 -1.33882626e+02 -1.09421625e+02 1 3.16981045e+05 -1.42206896e+05 -2.85579164e+05 | 3.16981045e+05 -1.42206896e+05 -2.85579164e+05 2 -1.07112468e+04 -9.43889816e+03 -2.42620161e+04 | -1.07112468e+04 -9.43889816e+03 -2.42620161e+04 3 8.81062680e+04 -4.85626320e+04 -8.89414440e+04 | 8.81062680e+04 -4.85626320e+04 -8.89414440e+04 4 -2.88508166e+02 -5.56701610e+02 -1.24168633e+02 | -2.88508166e+02 -5.56701610e+02 -1.24168633e+02 5 7.79133410e+04 -7.18111288e+04 -1.02006282e+05 | 7.79133410e+04 -7.18111288e+04 -1.02006282e+05 6 -3.26813762e+05 1.33043816e+05 2.93758887e+05 | -3.26813762e+05 1.33043816e+05 2.93758887e+05 7 -2.56704527e+03 2.10769829e+03 -1.16381307e+03 | -2.56704527e+03 2.10769829e+03 -1.16381307e+03 8 -6.59830408e+01 -1.06996987e+02 -6.22590892e+01 | -6.59830408e+01 -1.06996987e+02 -6.22590892e+01 9 -7.73419681e+04 -3.70141185e+04 9.23238878e+04 | -7.73419681e+04 -3.70141185e+04 9.23238878e+04 10 7.94535203e+04 3.31010667e+04 -9.40827269e+04 | 7.94535203e+04 3.31010667e+04 -9.40827269e+04 11 4.72742910e+02 -5.31209182e+01 3.59720441e+01 | 4.72742910e+02 -5.31209182e+01 3.59720441e+01 12 -2.89852939e+03 -5.72254396e+03 -4.62212574e+03 | -2.89852939e+03 -5.72254396e+03 -4.62212574e+03 13 4.53210288e+03 3.70987538e+03 3.37422039e+03 | 4.53210288e+03 3.70987538e+03 3.37422039e+03 14 -2.81774682e+03 2.63693518e+03 -3.64038143e+02 | -2.81774682e+03 2.63693518e+03 -3.64038143e+02 15 -1.09647631e+03 -4.77876552e+03 4.52007628e+03 | -1.09647631e+03 -4.77876552e+03 4.52007628e+03 16 -1.71928533e+03 -2.83322908e+03 -2.84194236e+03 | -1.71928533e+03 -2.83322908e+03 -2.84194236e+03 17 2.01381011e+04 -1.49629303e+04 -2.55163830e+04 | 2.01381011e+04 -1.49629303e+04 -2.55163830e+04 18 -4.00759939e+03 -3.26889152e+03 -5.11715439e+03 | -4.00759939e+03 -3.26889152e+03 -5.11715439e+03 19 -6.35296111e+04 4.39971105e+04 -2.14011957e+04 | -6.35296111e+04 4.39971105e+04 -2.14011957e+04 20 -7.78778735e+04 6.53131555e+04 1.12673609e+05 | -7.78778735e+04 6.53131555e+04 1.12673609e+05 21 6.02261079e+02 -6.00745907e+02 -1.24323029e+03 | 6.02261079e+02 -6.00745907e+02 -1.24323029e+03 22 -2.21001629e+04 1.46640031e+04 2.52260316e+04 | -2.21001629e+04 1.46640031e+04 2.52260316e+04 23 2.04202870e+03 4.97561802e+03 1.78741123e+03 | 2.04202870e+03 4.97561802e+03 1.78741123e+03 24 8.54603411e+03 2.38142440e+03 -9.83701578e+03 | 8.54603411e+03 2.38142440e+03 -9.83701578e+03 25 2.17500593e+04 -7.56422929e+04 -2.64053705e+04 | 2.17500593e+04 -7.56422929e+04 -2.64053705e+04 26 5.34590965e+02 -3.21004921e+02 -3.79488210e+02 | 5.34590965e+02 -3.21004921e+02 -3.79488210e+02 27 4.07193965e+01 4.16407014e+02 2.13279005e+00 | 4.07193965e+01 4.16407014e+02 2.13279005e+00 28 9.17356022e+03 -2.17696549e+03 3.03288501e+03 | 9.17356022e+03 -2.17696549e+03 3.03288501e+03 29 3.54891351e+02 -5.24277955e+01 -1.79095530e+02 | 3.54891351e+02 -5.24277955e+01 -1.79095530e+02 30 3.26185634e+04 3.91250582e+04 3.88923219e+04 | 3.26185634e+04 3.91250582e+04 3.88923219e+04 31 6.02039322e+03 5.57342997e+03 6.29913676e+03 | 6.02039322e+03 5.57342997e+03 6.29913676e+03 32 -1.27153473e+03 -1.27624100e+03 -7.84013594e+02 | -1.27153473e+03 -1.27624100e+03 -7.84013594e+02 33 -5.85483196e+03 -3.84229235e+03 3.76286124e+03 | -5.85483196e+03 -3.84229235e+03 3.76286124e+03 34 -6.73045536e+04 7.44918804e+04 9.80765119e+04 | -6.73045536e+04 7.44918804e+04 9.80765119e+04 35 -1.82987886e+05 -1.55468880e+05 9.89604045e+04 | -1.82987886e+05 -1.55468880e+05 9.89604045e+04 36 -2.88610254e+03 -3.88221831e+03 9.56106195e+02 | -2.88610254e+03 -3.88221831e+03 9.56106195e+02 37 1.56433636e+03 -5.84602671e+03 3.91782009e+02 | 1.56433636e+03 -5.84602671e+03 3.91782009e+02 38 -2.53852944e+03 8.57363225e+01 4.10935714e+02 | -2.53852944e+03 8.57363225e+01 4.10935714e+02 39 -1.72291065e+03 3.98231636e+03 1.68716058e+03 | -1.72291065e+03 3.98231636e+03 1.68716058e+03 40 -7.15703222e+03 -1.34428157e+04 -5.33375915e+03 | -7.15703222e+03 -1.34428157e+04 -5.33375915e+03 41 -6.55772602e+04 -3.22136585e+04 6.15115278e+04 | -6.55772602e+04 -3.22136585e+04 6.15115278e+04 42 7.20611412e+04 4.50487015e+04 -5.31380200e+04 | 7.20611412e+04 4.50487015e+04 -5.31380200e+04 43 4.76284962e+05 -2.67611922e+05 -7.31662971e+05 | 4.76284962e+05 -2.67611922e+05 -7.31662971e+05 44 1.09472400e+02 -3.64301394e+02 3.50897318e+01 | 1.09472400e+02 -3.64301394e+02 3.50897318e+01 45 1.69314752e+02 1.07577317e+02 1.51155945e+02 | 1.69314752e+02 1.07577317e+02 1.51155945e+02 46 -1.66541400e+04 -8.00521036e+03 -2.01281036e+04 | -1.66541400e+04 -8.00521036e+03 -2.01281036e+04 47 2.16855228e+04 1.25833291e+04 2.10843880e+04 | 2.16855228e+04 1.25833291e+04 2.10843880e+04 48 -2.78472555e+02 -2.21074228e+02 -2.08580811e+02 | -2.78472555e+02 -2.21074228e+02 -2.08580811e+02 49 -3.76647568e+03 -7.95303559e+03 -4.03563517e+02 | -3.76647568e+03 -7.95303559e+03 -4.03563517e+02 50 9.63188061e+03 5.76984798e+02 -3.56551468e+03 | 9.63188061e+03 5.76984798e+02 -3.56551468e+03 51 2.05298588e+03 1.92004772e+02 -1.87478675e+03 | 2.05298588e+03 1.92004772e+02 -1.87478675e+03 52 -1.22936541e+04 -1.58796066e+03 -9.02315473e+03 | -1.22936541e+04 -1.58796066e+03 -9.02315473e+03 53 1.36449414e+04 2.17984962e+02 1.04556939e+04 | 1.36449414e+04 2.17984962e+02 1.04556939e+04 54 -7.16394781e+03 7.66364886e+03 6.16513462e+03 | -7.16394781e+03 7.66364886e+03 6.16513462e+03 55 -2.17287068e+03 1.17427450e+02 1.93362228e+03 | -2.17287068e+03 1.17427450e+02 1.93362228e+03 56 1.82449761e+05 1.57590698e+05 -9.99450142e+04 | 1.82449761e+05 1.57590698e+05 -9.99450142e+04 57 1.22883817e+05 -1.73537314e+05 -9.19951835e+04 | 1.22883817e+05 -1.73537314e+05 -9.19951835e+04 58 5.50449459e+02 1.18268704e+03 -2.22335433e+03 | 5.50449459e+02 1.18268704e+03 -2.22335433e+03 59 3.20355203e+02 2.81448738e+02 1.49867089e+02 | 3.20355203e+02 2.81448738e+02 1.49867089e+02 60 -4.75575855e+05 2.66962924e+05 7.30682209e+05 | -4.75575855e+05 2.66962924e+05 7.30682209e+05 61 1.19073184e+02 1.13821201e+03 1.41204959e+03 | 1.19073184e+02 1.13821201e+03 1.41204959e+03 62 -1.26897701e+05 1.65496188e+05 8.75466023e+04 | -1.26897701e+05 1.65496188e+05 8.75466023e+04 63 3.22101296e+03 6.73177522e+03 7.22468108e+03 | 3.22101296e+03 6.73177522e+03 7.22468108e+03 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [18, 27, 62, 7, 63, 8, 38, 3, 5, 19, 31, 35, 21, 44, 26, 56, 33, 45, 0, 9, 55, 12, 51, 29, 50, 39, 14, 1, 53, 23, 37, 10, 41, 16, 48, 11, 60, 30, 6, 25, 54, 32, 49, 58, 13, 17, 61, 59, 34, 42, 24, 22, 57, 28, 40, 20, 15, 52, 43, 47, 36, 46, 2, 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)) = 14717527.7854 V(r_1,...,r_N) = 14717527.7854 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.42641600e+03 -2.20321866e+04 -1.89758503e+04 | -7.42641600e+03 -2.20321866e+04 -1.89758503e+04 1 -7.80011392e+05 -7.03867475e+06 -3.60352234e+06 | -7.80011392e+05 -7.03867475e+06 -3.60352234e+06 2 7.85309643e+03 1.17158424e+03 -8.43114554e+03 | 7.85309643e+03 1.17158424e+03 -8.43114554e+03 3 -1.86047927e+04 -2.48433507e+04 6.54103680e+03 | -1.86047927e+04 -2.48433507e+04 6.54103680e+03 4 6.90329137e+02 -7.25231163e+02 5.36221887e+02 | 6.90329137e+02 -7.25231163e+02 5.36221887e+02 5 -4.51613310e+05 -2.41315035e+05 5.84938480e+05 | -4.51613310e+05 -2.41315035e+05 5.84938480e+05 6 7.78147110e+05 7.05932933e+06 3.62999277e+06 | 7.78147110e+05 7.05932933e+06 3.62999277e+06 7 -2.65082876e+02 2.12891926e+03 -1.77055576e+03 | -2.65082876e+02 2.12891926e+03 -1.77055576e+03 8 -3.19045667e+04 -1.38457301e+04 -1.10137306e+04 | -3.19045667e+04 -1.38457301e+04 -1.10137306e+04 9 2.62737658e+04 8.23868870e+03 1.31304609e+04 | 2.62737658e+04 8.23868870e+03 1.31304609e+04 10 -9.02828785e+03 -3.78410924e+02 -3.30369109e+04 | -9.02828785e+03 -3.78410924e+02 -3.30369109e+04 11 1.55192969e+04 1.60385715e+03 2.95730083e+04 | 1.55192969e+04 1.60385715e+03 2.95730083e+04 12 -6.66883597e+07 -2.57585962e+07 -5.18370974e+07 | -6.66883597e+07 -2.57585962e+07 -5.18370974e+07 13 6.66885598e+07 2.57579402e+07 5.18374865e+07 | 6.66885598e+07 2.57579402e+07 5.18374865e+07 14 4.50219818e+05 2.41878189e+05 -5.89449399e+05 | 4.50219818e+05 2.41878189e+05 -5.89449399e+05 15 -1.60449224e+03 2.92439506e+02 7.45513460e+02 | -1.60449224e+03 2.92439506e+02 7.45513460e+02 16 -2.65330946e+06 -4.84624497e+05 -2.41251669e+06 | -2.65330946e+06 -4.84624497e+05 -2.41251669e+06 17 1.75331798e+06 1.07970036e+06 1.86447445e+06 | 1.75331798e+06 1.07970036e+06 1.86447445e+06 18 4.69711314e+01 6.36176257e+01 -6.61552735e+02 | 4.69711314e+01 6.36176257e+01 -6.61552735e+02 19 -9.62092266e+04 2.91597608e+05 -1.81657542e+05 | -9.62092266e+04 2.91597608e+05 -1.81657542e+05 20 8.94275975e+05 -5.89356913e+05 5.51104215e+05 | 8.94275975e+05 -5.89356913e+05 5.51104215e+05 21 -3.80296485e+02 -9.86838547e+02 -1.12086659e+03 | -3.80296485e+02 -9.86838547e+02 -1.12086659e+03 22 -1.03193626e+05 -1.37648871e+05 -2.00567215e+05 | -1.03193626e+05 -1.37648871e+05 -2.00567215e+05 23 1.02950020e+05 1.38001246e+05 2.00758237e+05 | 1.02950020e+05 1.38001246e+05 2.00758237e+05 24 2.44814717e+04 1.92015889e+04 -9.50261527e+03 | 2.44814717e+04 1.92015889e+04 -9.50261527e+03 25 -6.59756231e+06 -1.47622706e+07 1.28685388e+07 | -6.59756231e+06 -1.47622706e+07 1.28685388e+07 26 6.57891144e+06 1.47447927e+07 -1.28737899e+07 | 6.57891144e+06 1.47447927e+07 -1.28737899e+07 27 1.88384292e+04 1.78026101e+04 4.53273170e+03 | 1.88384292e+04 1.78026101e+04 4.53273170e+03 28 8.04684291e+02 1.86315384e+03 -5.69866280e+03 | 8.04684291e+02 1.86315384e+03 -5.69866280e+03 29 1.52269136e+05 -8.21001246e+04 -1.05755915e+05 | 1.52269136e+05 -8.21001246e+04 -1.05755915e+05 30 9.15429653e+04 -2.92569937e+05 1.77899882e+05 | 9.15429653e+04 -2.92569937e+05 1.77899882e+05 31 5.06454050e+03 2.66881728e+03 2.45872972e+03 | 5.06454050e+03 2.66881728e+03 2.45872972e+03 32 -9.88236485e+02 -4.51163481e+02 -5.18011174e+02 | -9.88236485e+02 -4.51163481e+02 -5.18011174e+02 33 -7.53265698e+06 -7.33392908e+06 5.80327350e+06 | -7.53265698e+06 -7.33392908e+06 5.80327350e+06 34 7.54291099e+06 7.30890580e+06 -5.84598248e+06 | 7.54291099e+06 7.30890580e+06 -5.84598248e+06 35 -4.30545579e+06 -5.27931186e+06 3.28703207e+06 | -4.30545579e+06 -5.27931186e+06 3.28703207e+06 36 -5.58514132e+04 -1.45047980e+05 -1.44634304e+05 | -5.58514132e+04 -1.45047980e+05 -1.44634304e+05 37 6.52898711e+04 1.37299138e+05 1.59457361e+05 | 6.52898711e+04 1.37299138e+05 1.59457361e+05 38 -2.06870072e+04 2.39275036e+04 2.38862917e+04 | -2.06870072e+04 2.39275036e+04 2.38862917e+04 39 3.09986393e+02 6.30949019e+03 8.13402964e+03 | 3.09986393e+02 6.30949019e+03 8.13402964e+03 40 -5.36894238e+06 -8.37926779e+06 2.96012065e+06 | -5.36894238e+06 -8.37926779e+06 2.96012065e+06 41 5.23419561e+06 8.28231670e+06 -2.92350484e+06 | 5.23419561e+06 8.28231670e+06 -2.92350484e+06 42 1.36842714e+05 9.38479930e+04 -3.53993156e+04 | 1.36842714e+05 9.38479930e+04 -3.53993156e+04 43 2.10206038e+04 -1.18592264e+04 -1.02312774e+04 | 2.10206038e+04 -1.18592264e+04 -1.02312774e+04 44 -6.46254940e+03 -8.65994766e+03 -1.82811988e+04 | -6.46254940e+03 -8.65994766e+03 -1.82811988e+04 45 6.47933928e+03 8.64315688e+03 1.82993590e+04 | 6.47933928e+03 8.64315688e+03 1.82993590e+04 46 -1.66693390e+03 -7.55890647e+03 -2.77053325e+03 | -1.66693390e+03 -7.55890647e+03 -2.77053325e+03 47 -7.97518007e+02 3.22323069e+03 1.05712761e+04 | -7.97518007e+02 3.22323069e+03 1.05712761e+04 48 -3.01180120e+03 -9.76691230e+02 -4.67227994e+03 | -3.01180120e+03 -9.76691230e+02 -4.67227994e+03 49 -1.01652920e+03 -2.70736440e+02 4.94319398e+03 | -1.01652920e+03 -2.70736440e+02 4.94319398e+03 50 -6.10320039e+04 -1.87711395e+04 -1.40009460e+04 | -6.10320039e+04 -1.87711395e+04 -1.40009460e+04 51 5.68462592e+04 2.92021159e+04 1.82523263e+03 | 5.68462592e+04 2.92021159e+04 1.82523263e+03 52 -8.89525016e+03 -1.26211689e+04 -1.99768489e+02 | -8.89525016e+03 -1.26211689e+04 -1.99768489e+02 53 -2.75034908e+06 -1.81316422e+06 2.52059360e+06 | -2.75034908e+06 -1.81316422e+06 2.52059360e+06 54 -2.49038568e+03 -8.24179281e+02 -1.70876659e+02 | -2.49038568e+03 -8.24179281e+02 -1.70876659e+02 55 2.07375801e+03 1.34201253e+03 6.06726538e+02 | 2.07375801e+03 1.34201253e+03 6.06726538e+02 56 3.75532453e+06 4.96586730e+06 -3.42786423e+06 | 3.75532453e+06 4.96586730e+06 -3.42786423e+06 57 5.25616942e+05 3.06932627e+05 1.40825775e+05 | 5.25616942e+05 3.06932627e+05 1.40825775e+05 58 -1.33544849e+05 9.81837634e+04 9.41833220e+04 | -1.33544849e+05 9.81837634e+04 9.41833220e+04 59 5.76753911e+02 1.73021012e+03 1.15701583e+03 | 5.76753911e+02 1.73021012e+03 1.15701583e+03 60 -6.50223899e+03 4.97909346e+03 1.62173688e+04 | -6.50223899e+03 4.97909346e+03 1.62173688e+04 61 2.55031587e+02 1.94001605e+02 2.22755914e+02 | 2.55031587e+02 1.94001605e+02 2.22755914e+02 62 2.76163130e+06 1.82102615e+06 -2.50174863e+06 | 2.76163130e+06 1.82102615e+06 -2.50174863e+06 63 6.83328877e+02 4.77635499e+02 4.86478168e+02 | 6.83328877e+02 4.77635499e+02 4.86478168e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [38, 22, 43, 8, 54, 6, 5, 39, 3, 12, 24, 42, 9, 62, 50, 56, 21, 51, 28, 53, 44, 16, 1, 32, 10, 29, 48, 63, 18, 25, 34, 57, 23, 49, 30, 45, 59, 41, 0, 7, 60, 37, 11, 2, 20, 35, 52, 61, 26, 33, 14, 17, 46, 19, 4, 58, 15, 31, 55, 36, 40, 47, 13, 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)) = 349980.861096 V(r_1,...,r_N) = 349980.861096 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.45384823e+03 -6.89561119e+03 -3.31576849e+03 | -2.45384823e+03 -6.89561119e+03 -3.31576849e+03 1 4.08765831e+03 3.46663189e+03 -7.20571260e+02 | 4.08765831e+03 3.46663189e+03 -7.20571260e+02 2 -1.78271004e+01 -6.32820483e+01 -5.70407860e+01 | -1.78271004e+01 -6.32820483e+01 -5.70407860e+01 3 2.76401113e+03 -1.51842458e+03 -2.17939131e+03 | 2.76401113e+03 -1.51842458e+03 -2.17939131e+03 4 -1.34552648e+04 -5.54345408e+04 -2.40431407e+04 | -1.34552648e+04 -5.54345408e+04 -2.40431407e+04 5 1.34452723e+04 5.54226645e+04 2.39965918e+04 | 1.34452723e+04 5.54226645e+04 2.39965918e+04 6 -1.62745645e+03 3.42840579e+03 4.03791579e+03 | -1.62745645e+03 3.42840579e+03 4.03791579e+03 7 2.26519522e+02 -9.34071085e+03 9.65412643e+03 | 2.26519522e+02 -9.34071085e+03 9.65412643e+03 8 -1.85372219e+03 -5.26359481e+04 -8.16661511e+04 | -1.85372219e+03 -5.26359481e+04 -8.16661511e+04 9 1.30626628e+03 5.25378182e+04 8.06413947e+04 | 1.30626628e+03 5.25378182e+04 8.06413947e+04 10 -5.84947609e+05 -8.06146569e+05 -2.00117656e+05 | -5.84947609e+05 -8.06146569e+05 -2.00117656e+05 11 5.84937387e+05 8.06145142e+05 2.00122621e+05 | 5.84937387e+05 8.06145142e+05 2.00122621e+05 12 -1.31190209e+02 -9.16964237e+02 9.15231027e+01 | -1.31190209e+02 -9.16964237e+02 9.15231027e+01 13 7.21541551e+02 5.73788415e+02 2.10241783e+02 | 7.21541551e+02 5.73788415e+02 2.10241783e+02 14 -3.77169808e+02 -4.77211077e+02 -5.64015927e+00 | -3.77169808e+02 -4.77211077e+02 -5.64015927e+00 15 1.39425068e+03 2.86059877e+02 9.69598631e+01 | 1.39425068e+03 2.86059877e+02 9.69598631e+01 16 5.87936379e+00 -1.89641686e+00 7.86681905e+00 | 5.87936379e+00 -1.89641686e+00 7.86681905e+00 17 2.58557258e+03 -1.20527789e+03 -2.02984762e+03 | 2.58557258e+03 -1.20527789e+03 -2.02984762e+03 18 -4.83125214e+01 -4.21679500e+01 -1.06173516e+02 | -4.83125214e+01 -4.21679500e+01 -1.06173516e+02 19 -8.99813758e+03 8.38294520e+03 -2.66511182e+03 | -8.99813758e+03 8.38294520e+03 -2.66511182e+03 20 2.01047525e+04 8.12910176e+03 -2.10956909e+04 | 2.01047525e+04 8.12910176e+03 -2.10956909e+04 21 2.63031182e+02 -7.36435682e+02 -4.35772302e+00 | 2.63031182e+02 -7.36435682e+02 -4.35772302e+00 22 -3.10941140e+03 -6.70163762e+02 9.46403301e+02 | -3.10941140e+03 -6.70163762e+02 9.46403301e+02 23 4.98271173e+02 1.86815997e+03 1.07205546e+03 | 4.98271173e+02 1.86815997e+03 1.07205546e+03 24 -1.11390560e+05 -1.53116795e+05 -9.27721825e+04 | -1.11390560e+05 -1.53116795e+05 -9.27721825e+04 25 1.13681020e+05 1.48996779e+05 8.84890875e+04 | 1.13681020e+05 1.48996779e+05 8.84890875e+04 26 -2.15396155e+03 -4.75869269e+03 1.09742413e+02 | -2.15396155e+03 -4.75869269e+03 1.09742413e+02 27 2.40098667e+03 4.89425957e+03 -1.56229380e+02 | 2.40098667e+03 4.89425957e+03 -1.56229380e+02 28 1.20650867e+01 -5.19381793e+02 -2.91551846e+01 | 1.20650867e+01 -5.19381793e+02 -2.91551846e+01 29 3.37497432e+02 2.48670930e+02 3.43156925e+02 | 3.37497432e+02 2.48670930e+02 3.43156925e+02 30 6.82130402e+03 -3.11593230e+03 5.65380441e+03 | 6.82130402e+03 -3.11593230e+03 5.65380441e+03 31 -1.19297985e+04 4.65605471e+03 -1.17316072e+04 | -1.19297985e+04 4.65605471e+03 -1.17316072e+04 32 -7.53635111e+01 -6.31962006e+01 -7.34592501e+01 | -7.53635111e+01 -6.31962006e+01 -7.34592501e+01 33 -1.05960132e+04 -5.10513771e+03 5.95953836e+03 | -1.05960132e+04 -5.10513771e+03 5.95953836e+03 34 1.06430188e+04 4.83843982e+03 -6.11460410e+03 | 1.06430188e+04 4.83843982e+03 -6.11460410e+03 35 -8.98235797e+05 -4.64953207e+05 1.10919174e+06 | -8.98235797e+05 -4.64953207e+05 1.10919174e+06 36 -6.30039564e+03 -1.69077071e+04 -4.49591295e+04 | -6.30039564e+03 -1.69077071e+04 -4.49591295e+04 37 6.18546499e+03 1.67381838e+04 4.50602032e+04 | 6.18546499e+03 1.67381838e+04 4.50602032e+04 38 -1.01196523e+04 -1.00110845e+03 -1.55889632e+04 | -1.01196523e+04 -1.00110845e+03 -1.55889632e+04 39 1.00117609e+04 1.10157198e+03 1.57081454e+04 | 1.00117609e+04 1.10157198e+03 1.57081454e+04 40 -1.46416076e+03 -2.00867482e+03 -1.99429420e+03 | -1.46416076e+03 -2.00867482e+03 -1.99429420e+03 41 3.12579633e+03 -1.15655900e+03 -2.97896358e+02 | 3.12579633e+03 -1.15655900e+03 -2.97896358e+02 42 1.49290930e+03 -8.03018099e+01 -1.30117443e+03 | 1.49290930e+03 -8.03018099e+01 -1.30117443e+03 43 3.26686893e+02 2.41063211e+02 -4.62381745e+01 | 3.26686893e+02 2.41063211e+02 -4.62381745e+01 44 -9.27930090e+01 -3.11281723e+02 -2.60308201e+02 | -9.27930090e+01 -3.11281723e+02 -2.60308201e+02 45 1.39888950e+02 2.57812165e+02 3.16553620e+02 | 1.39888950e+02 2.57812165e+02 3.16553620e+02 46 -3.27208715e+03 2.80599710e+03 3.27724520e+03 | -3.27208715e+03 2.80599710e+03 3.27724520e+03 47 -2.33597171e+03 -2.70509484e+03 2.18531644e+03 | -2.33597171e+03 -2.70509484e+03 2.18531644e+03 48 -2.35207645e+04 2.26032451e+03 1.41933815e+04 | -2.35207645e+04 2.26032451e+03 1.41933815e+04 49 -6.40460654e+03 7.76810670e+03 -6.31645901e+03 | -6.40460654e+03 7.76810670e+03 -6.31645901e+03 50 -8.59821870e+02 -2.14416504e+02 -3.88461334e+02 | -8.59821870e+02 -2.14416504e+02 -3.88461334e+02 51 -8.94965656e+03 8.83237744e+03 -6.63466038e+03 | -8.94965656e+03 8.83237744e+03 -6.63466038e+03 52 9.87368563e+02 -5.61968839e+03 1.05939847e+04 | 9.87368563e+02 -5.61968839e+03 1.05939847e+04 53 -1.04807017e-02 -5.25345935e+00 3.14470027e+01 | -1.04807017e-02 -5.25345935e+00 3.14470027e+01 54 -3.79163565e+02 -1.50711485e+02 9.88448668e+00 | -3.79163565e+02 -1.50711485e+02 9.88448668e+00 55 2.64398761e+02 1.99362466e+02 8.44100610e+01 | 2.64398761e+02 1.99362466e+02 8.44100610e+01 56 9.02754214e+05 4.63521028e+05 -1.11277031e+06 | 9.02754214e+05 4.63521028e+05 -1.11277031e+06 57 -2.88271290e+03 -5.47161454e+03 1.85234287e+03 | -2.88271290e+03 -5.47161454e+03 1.85234287e+03 58 1.34644545e+04 6.40953899e+01 8.50682007e+03 | 1.34644545e+04 6.40953899e+01 8.50682007e+03 59 1.43633328e+03 7.03456720e+02 1.20185453e+03 | 1.43633328e+03 7.03456720e+02 1.20185453e+03 60 -4.11080800e+04 -5.79667105e+03 -1.38041092e+04 | -4.11080800e+04 -5.79667105e+03 -1.38041092e+04 61 4.33843313e+04 8.78896006e+03 1.20499418e+04 | 4.33843313e+04 8.78896006e+03 1.20499418e+04 62 8.70085580e+03 -8.36925653e+03 6.84836722e+03 | 8.70085580e+03 -8.36925653e+03 6.84836722e+03 63 5.80549226e+02 3.58625789e+02 7.01119782e+02 | 5.80549226e+02 3.58625789e+02 7.01119782e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [47, 7, 9, 40, 45, 30, 44, 1, 36, 2, 18, 34, 43, 54, 35, 48, 22, 38, 10, 37, 33, 55, 16, 62, 61, 41, 63, 50, 32, 39, 5, 52, 28, 20, 11, 14, 8, 19, 17, 29, 3, 25, 58, 12, 6, 4, 57, 0, 15, 51, 27, 49, 31, 60, 13, 21, 59, 46, 42, 56, 53, 24, 23, 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)) = 213578170.955 V(r_1,...,r_N) = 213578170.955 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.13269351e+03 -7.75133657e+03 -4.59662768e+03 | -5.13269351e+03 -7.75133657e+03 -4.59662768e+03 1 1.19248988e+09 -1.44437806e+09 -2.71252550e+09 | 1.19248988e+09 -1.44437806e+09 -2.71252550e+09 2 6.39913079e+05 1.74570675e+05 -9.40736172e+05 | 6.39913079e+05 1.74570675e+05 -9.40736172e+05 3 -5.28936462e+03 -2.61537141e+04 5.38072812e+03 | -5.28936462e+03 -2.61537141e+04 5.38072812e+03 4 -4.02562066e+04 -6.48212962e+04 -1.20041902e+04 | -4.02562066e+04 -6.48212962e+04 -1.20041902e+04 5 2.62119412e+04 5.12057118e+04 1.49341913e+04 | 2.62119412e+04 5.12057118e+04 1.49341913e+04 6 -1.19312482e+09 1.44421124e+09 2.71347066e+09 | -1.19312482e+09 1.44421124e+09 2.71347066e+09 7 -1.74370177e+05 4.64244746e+05 9.18326283e+04 | -1.74370177e+05 4.64244746e+05 9.18326283e+04 8 -3.04243037e+01 -3.42544510e+01 -3.83868269e+01 | -3.04243037e+01 -3.42544510e+01 -3.83868269e+01 9 -8.49376917e+03 -3.01302676e+03 -1.74640380e+04 | -8.49376917e+03 -3.01302676e+03 -1.74640380e+04 10 -1.39960918e+05 -1.33615172e+05 -2.21853284e+05 | -1.39960918e+05 -1.33615172e+05 -2.21853284e+05 11 1.64105908e+05 -2.09718528e+04 4.29901890e+04 | 1.64105908e+05 -2.09718528e+04 4.29901890e+04 12 -1.36925892e+05 -2.49202176e+05 -2.81192874e+05 | -1.36925892e+05 -2.49202176e+05 -2.81192874e+05 13 1.53517921e+05 2.34200100e+05 2.84462209e+05 | 1.53517921e+05 2.34200100e+05 2.84462209e+05 14 -4.35443141e+04 -2.42349738e+04 -2.87506074e+04 | -4.35443141e+04 -2.42349738e+04 -2.87506074e+04 15 6.05500590e+04 4.06188154e+04 2.44787554e+04 | 6.05500590e+04 4.06188154e+04 2.44787554e+04 16 -1.87386391e+02 -3.06316470e+02 -6.57597870e+01 | -1.87386391e+02 -3.06316470e+02 -6.57597870e+01 17 -1.66630933e+05 -6.47868343e+04 1.04264385e+05 | -1.66630933e+05 -6.47868343e+04 1.04264385e+05 18 1.65587449e+05 6.71818211e+04 -1.05035037e+05 | 1.65587449e+05 6.71818211e+04 -1.05035037e+05 19 -7.67504569e+04 3.03950781e+05 -1.13104806e+05 | -7.67504569e+04 3.03950781e+05 -1.13104806e+05 20 2.73016922e+03 2.00615841e+03 -8.27010624e+03 | 2.73016922e+03 2.00615841e+03 -8.27010624e+03 21 -1.48938586e+04 4.64141274e+03 2.35347170e+03 | -1.48938586e+04 4.64141274e+03 2.35347170e+03 22 -1.22826223e+04 -9.75801200e+03 -1.44884474e+04 | -1.22826223e+04 -9.75801200e+03 -1.44884474e+04 23 -5.42342500e+04 1.51455036e+04 -3.18194928e+04 | -5.42342500e+04 1.51455036e+04 -3.18194928e+04 24 7.02874593e+03 2.37845593e+04 -5.34963428e+03 | 7.02874593e+03 2.37845593e+04 -5.34963428e+03 25 9.87365094e+03 -1.77222236e+03 -4.61233155e+03 | 9.87365094e+03 -1.77222236e+03 -4.61233155e+03 26 1.16155812e+03 -5.48926843e+02 -3.15573694e+03 | 1.16155812e+03 -5.48926843e+02 -3.15573694e+03 27 8.38618097e+02 1.60684759e+03 1.31985015e+03 | 8.38618097e+02 1.60684759e+03 1.31985015e+03 28 -2.42012653e+04 1.52025686e+05 1.75835124e+05 | -2.42012653e+04 1.52025686e+05 1.75835124e+05 29 5.82542059e+04 -4.95187236e+04 -2.02006764e+04 | 5.82542059e+04 -4.95187236e+04 -2.02006764e+04 30 7.08313592e+04 -2.97885241e+05 1.09835775e+05 | 7.08313592e+04 -2.97885241e+05 1.09835775e+05 31 -4.08665499e+03 3.17863096e+03 2.41233237e+02 | -4.08665499e+03 3.17863096e+03 2.41233237e+02 32 -1.23684243e+04 -1.69680032e+04 -4.02731281e+03 | -1.23684243e+04 -1.69680032e+04 -4.02731281e+03 33 1.10883297e+04 1.74342854e+04 2.45550342e+03 | 1.10883297e+04 1.74342854e+04 2.45550342e+03 34 1.79200123e+05 -4.74406022e+05 -8.54229730e+04 | 1.79200123e+05 -4.74406022e+05 -8.54229730e+04 35 -6.46774178e+04 3.11724110e+04 -5.55207610e+04 | -6.46774178e+04 3.11724110e+04 -5.55207610e+04 36 -7.92859940e+02 -1.13184368e+03 1.13014033e+03 | -7.92859940e+02 -1.13184368e+03 1.13014033e+03 37 1.79538050e+03 7.13944018e+01 7.65875399e+02 | 1.79538050e+03 7.13944018e+01 7.65875399e+02 38 -8.01416115e+03 -4.78173944e+03 -4.00742675e+03 | -8.01416115e+03 -4.78173944e+03 -4.00742675e+03 39 -1.16606458e+05 -5.88241901e+05 6.91906499e+05 | -1.16606458e+05 -5.88241901e+05 6.91906499e+05 40 -3.55805840e+05 -5.39321834e+05 -2.04638469e+05 | -3.55805840e+05 -5.39321834e+05 -2.04638469e+05 41 3.53208777e+05 5.39635525e+05 2.02235938e+05 | 3.53208777e+05 5.39635525e+05 2.02235938e+05 42 -7.51149659e+03 -1.04397158e+04 -9.46885132e+02 | -7.51149659e+03 -1.04397158e+04 -9.46885132e+02 43 8.02301160e+03 1.27646553e+04 4.43400376e+03 | 8.02301160e+03 1.27646553e+04 4.43400376e+03 44 -1.91843832e+04 -3.00373498e+04 -2.84448836e+04 | -1.91843832e+04 -3.00373498e+04 -2.84448836e+04 45 2.16385208e+04 2.92202359e+04 3.05657351e+04 | 2.16385208e+04 2.92202359e+04 3.05657351e+04 46 -6.56012799e+06 -1.10889162e+07 -4.24630803e+06 | -6.56012799e+06 -1.10889162e+07 -4.24630803e+06 47 6.62340559e+06 1.10563864e+07 4.30150814e+06 | 6.62340559e+06 1.10563864e+07 4.30150814e+06 48 -2.43999198e+04 -3.02495773e+03 -7.73615047e+03 | -2.43999198e+04 -3.02495773e+03 -7.73615047e+03 49 1.41670174e+04 6.78381510e+03 1.11722239e+04 | 1.41670174e+04 6.78381510e+03 1.11722239e+04 50 6.67203071e+04 -6.96345785e+02 4.46137272e+04 | 6.67203071e+04 -6.96345785e+02 4.46137272e+04 51 -3.74769822e+03 4.54649769e+03 -1.86904395e+03 | -3.74769822e+03 4.54649769e+03 -1.86904395e+03 52 1.22854939e+05 5.93119398e+05 -6.87329394e+05 | 1.22854939e+05 5.93119398e+05 -6.87329394e+05 53 3.86934302e+02 3.28245136e+02 7.65076814e+02 | 3.86934302e+02 3.28245136e+02 7.65076814e+02 54 -3.49278202e+03 -4.66897265e+03 -5.12685453e+03 | -3.49278202e+03 -4.66897265e+03 -5.12685453e+03 55 3.28015957e+03 4.80134649e+03 5.40833961e+03 | 3.28015957e+03 4.80134649e+03 5.40833961e+03 56 -6.02350426e+04 -2.97487294e+04 -1.64443791e+04 | -6.02350426e+04 -2.97487294e+04 -1.64443791e+04 57 5.97048656e+04 3.11108370e+04 3.53264077e+04 | 5.97048656e+04 3.11108370e+04 3.53264077e+04 58 -5.22266170e+04 4.96623340e+04 2.18796210e+04 | -5.22266170e+04 4.96623340e+04 2.18796210e+04 59 9.75513279e+00 1.33340816e+01 3.97563907e+01 | 9.75513279e+00 1.33340816e+01 3.97563907e+01 60 -5.56307468e+04 -6.63474412e+04 -6.11743128e+04 | -5.56307468e+04 -6.63474412e+04 -6.11743128e+04 61 5.79175621e+04 6.75205951e+04 6.14294222e+04 | 5.79175621e+04 6.75205951e+04 6.14294222e+04 62 2.58423327e+03 -3.41183916e+03 2.23852101e+03 | 2.58423327e+03 -3.41183916e+03 2.23852101e+03 63 4.42358149e+02 4.09887590e+02 7.71005084e+02 | 4.42358149e+02 4.09887590e+02 7.71005084e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [45, 32, 44, 39, 36, 30, 27, 46, 47, 26, 13, 40, 23, 10, 35, 57, 34, 62, 38, 24, 52, 51, 58, 12, 19, 50, 9, 6, 53, 31, 5, 29, 1, 48, 16, 14, 4, 49, 18, 3, 11, 43, 54, 41, 2, 0, 7, 8, 33, 37, 25, 21, 20, 28, 42, 59, 61, 15, 22, 55, 63, 56, 17, 60] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 3714.89775532 V(r_1,...,r_N) = 3714.89775532 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.70274147e+02 -1.55524260e+02 -1.21924311e+03 | -9.70274147e+02 -1.55524260e+02 -1.21924311e+03 1 9.67168643e+02 1.49968055e+02 1.22120040e+03 | 9.67168643e+02 1.49968055e+02 1.22120040e+03 2 2.61595516e+00 5.50274844e+00 -2.26086945e+00 | 2.61595516e+00 5.50274844e+00 -2.26086945e+00 3 -1.61126314e+01 3.34717876e+01 -2.99739684e+01 | -1.61126314e+01 3.34717876e+01 -2.99739684e+01 4 1.65956739e-01 -2.02823854e-01 3.57837223e-02 | 1.65956739e-01 -2.02823854e-01 3.57837223e-02 5 -1.96140548e-01 -1.01339933e-01 8.33919047e-01 | -1.96140548e-01 -1.01339933e-01 8.33919047e-01 6 -1.08370884e-02 1.41600273e-02 -2.53520381e-02 | -1.08370884e-02 1.41600273e-02 -2.53520381e-02 7 -3.76620523e+01 -5.68503115e+02 1.69507925e+02 | -3.76620523e+01 -5.68503115e+02 1.69507925e+02 8 -1.53925070e+01 -1.22806646e+01 -9.27325447e+00 | -1.53925070e+01 -1.22806646e+01 -9.27325447e+00 9 -8.65066040e+02 -4.41785514e+02 5.40246153e+02 | -8.65066040e+02 -4.41785514e+02 5.40246153e+02 10 8.74283988e+02 4.51193346e+02 -5.38351624e+02 | 8.74283988e+02 4.51193346e+02 -5.38351624e+02 11 6.03552028e+00 3.88552532e+00 5.85514914e+00 | 6.03552028e+00 3.88552532e+00 5.85514914e+00 12 5.15704596e-01 -2.26403837e+00 1.23102756e+00 | 5.15704596e-01 -2.26403837e+00 1.23102756e+00 13 1.08485479e+01 -9.81366109e+00 -5.88814148e+00 | 1.08485479e+01 -9.81366109e+00 -5.88814148e+00 14 1.63969466e+01 -3.25477705e+01 2.92157878e+01 | 1.63969466e+01 -3.25477705e+01 2.92157878e+01 15 -3.95021687e+00 3.58787967e+00 -5.93756428e+00 | -3.95021687e+00 3.58787967e+00 -5.93756428e+00 16 -4.39840543e+00 -9.16720309e-01 -5.28386779e+00 | -4.39840543e+00 -9.16720309e-01 -5.28386779e+00 17 -1.84956718e+00 -3.40404599e+00 9.88020770e+00 | -1.84956718e+00 -3.40404599e+00 9.88020770e+00 18 7.27766059e+00 3.41516835e+00 -5.77159866e+00 | 7.27766059e+00 3.41516835e+00 -5.77159866e+00 19 -4.69631154e-02 8.73184535e-02 -1.49713803e-01 | -4.69631154e-02 8.73184535e-02 -1.49713803e-01 20 3.45970646e+01 5.69210216e+02 -1.88338990e+02 | 3.45970646e+01 5.69210216e+02 -1.88338990e+02 21 1.86203829e+01 -3.42292545e+01 -4.12624115e+01 | 1.86203829e+01 -3.42292545e+01 -4.12624115e+01 22 -1.16553656e+00 1.13638297e+00 6.59053530e-01 | -1.16553656e+00 1.13638297e+00 6.59053530e-01 23 -1.10863292e-01 1.06607777e-01 -6.35281957e-02 | -1.10863292e-01 1.06607777e-01 -6.35281957e-02 24 -2.83407619e+00 -5.39504243e+00 -7.50039033e+00 | -2.83407619e+00 -5.39504243e+00 -7.50039033e+00 25 2.32695175e+00 4.02139184e+00 7.97396517e+00 | 2.32695175e+00 4.02139184e+00 7.97396517e+00 26 7.53040752e-01 7.76724070e-01 -1.45407951e+00 | 7.53040752e-01 7.76724070e-01 -1.45407951e+00 27 9.15216385e-02 2.77376334e-02 1.25266556e-01 | 9.15216385e-02 2.77376334e-02 1.25266556e-01 28 -4.93448905e-01 1.14942484e+00 3.81691128e-01 | -4.93448905e-01 1.14942484e+00 3.81691128e-01 29 9.21072933e+03 -4.64071495e+03 -6.71011450e+03 | 9.21072933e+03 -4.64071495e+03 -6.71011450e+03 30 -5.67409674e+01 -2.71108304e+01 -3.46565755e+01 | -5.67409674e+01 -2.71108304e+01 -3.46565755e+01 31 5.32131891e+01 3.08330953e+01 3.38105806e+01 | 5.32131891e+01 3.08330953e+01 3.38105806e+01 32 4.43324313e-02 1.26378897e-02 3.03953019e-02 | 4.43324313e-02 1.26378897e-02 3.03953019e-02 33 -3.07196569e+01 4.90923044e+01 -3.14263448e+01 | -3.07196569e+01 4.90923044e+01 -3.14263448e+01 34 -2.16274274e+01 -1.73890615e+01 4.10032494e-03 | -2.16274274e+01 -1.73890615e+01 4.10032494e-03 35 6.93172783e+01 -2.06141085e+01 -2.37586540e+01 | 6.93172783e+01 -2.06141085e+01 -2.37586540e+01 36 1.57566735e+01 -5.64727940e+01 2.22993527e+01 | 1.57566735e+01 -5.64727940e+01 2.22993527e+01 37 1.51047533e+01 7.20422821e+00 9.05072470e+00 | 1.51047533e+01 7.20422821e+00 9.05072470e+00 38 -1.67593119e-01 1.78385241e-01 1.97368094e-02 | -1.67593119e-01 1.78385241e-01 1.97368094e-02 39 -1.14255242e+01 -5.39459970e+00 1.83670877e+01 | -1.14255242e+01 -5.39459970e+00 1.83670877e+01 40 -1.56345107e-01 -8.94764299e-01 1.93707166e-01 | -1.56345107e-01 -8.94764299e-01 1.93707166e-01 41 -6.32067270e+01 -3.95728888e+01 5.35606807e+01 | -6.32067270e+01 -3.95728888e+01 5.35606807e+01 42 5.70164801e+01 4.51346076e+01 -4.20121175e+01 | 5.70164801e+01 4.51346076e+01 -4.20121175e+01 43 3.22294117e-02 -4.73032191e-02 -1.80903295e-02 | 3.22294117e-02 -4.73032191e-02 -1.80903295e-02 44 -7.28422165e+03 -4.78380051e+03 -5.53010012e+03 | -7.28422165e+03 -4.78380051e+03 -5.53010012e+03 45 7.28417412e+03 4.78388178e+03 5.53003023e+03 | 7.28417412e+03 4.78388178e+03 5.53003023e+03 46 -4.76350993e+02 -2.08364212e+02 -2.92405520e+02 | -4.76350993e+02 -2.08364212e+02 -2.92405520e+02 47 4.65543189e+02 1.89814383e+02 2.94714060e+02 | 4.65543189e+02 1.89814383e+02 2.94714060e+02 48 -2.74805081e-01 -1.44479083e-01 -5.27926044e-01 | -2.74805081e-01 -1.44479083e-01 -5.27926044e-01 49 -2.82367267e+01 3.17842684e+01 -1.18676960e+01 | -2.82367267e+01 3.17842684e+01 -1.18676960e+01 50 -3.96173169e+01 7.99815959e+00 -8.70924291e+00 | -3.96173169e+01 7.99815959e+00 -8.70924291e+00 51 1.55391268e+01 2.93626658e+01 4.79534723e+01 | 1.55391268e+01 2.93626658e+01 4.79534723e+01 52 -4.79673864e+00 1.05784007e+01 3.65945615e+01 | -4.79673864e+00 1.05784007e+01 3.65945615e+01 53 -3.48571008e-01 -8.19789190e-01 9.40694296e-01 | -3.48571008e-01 -8.19789190e-01 9.40694296e-01 54 -3.52294564e+00 -1.86956122e+00 -6.23928790e+00 | -3.52294564e+00 -1.86956122e+00 -6.23928790e+00 55 3.52773872e+00 1.89942380e+00 6.17743596e+00 | 3.52773872e+00 1.89942380e+00 6.17743596e+00 56 -2.15697179e-01 8.05004278e-01 1.53163372e-01 | -2.15697179e-01 8.05004278e-01 1.53163372e-01 57 8.74143832e+03 -2.80669922e+03 -5.34410317e+03 | 8.74143832e+03 -2.80669922e+03 -5.34410317e+03 58 -9.20729665e+03 4.63791604e+03 6.71193108e+03 | -9.20729665e+03 4.63791604e+03 6.71193108e+03 59 -1.68817171e-02 -2.78489477e-03 3.26333859e-02 | -1.68817171e-02 -2.78489477e-03 3.26333859e-02 60 -6.39691451e+01 -9.37841881e+00 -1.68142001e+01 | -6.39691451e+01 -9.37841881e+00 -1.68142001e+01 61 7.49471277e+01 2.81688430e+01 1.50321512e+01 | 7.49471277e+01 2.81688430e+01 1.50321512e+01 62 -8.75132609e+03 2.78467029e+03 5.32920903e+03 | -8.75132609e+03 2.78467029e+03 5.32920903e+03 63 1.57201088e+01 1.93695352e+01 1.62807051e+01 | 1.57201088e+01 1.93695352e+01 1.62807051e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [2, 48, 0, 5, 62, 3, 50, 21, 56, 12, 35, 60, 9, 54, 38, 57, 24, 44, 43, 51, 27, 7, 52, 37, 16, 63, 58, 20, 32, 34, 31, 30, 28, 53, 29, 10, 42, 23, 14, 45, 46, 55, 36, 18, 17, 39, 40, 49, 1, 47, 6, 19, 22, 33, 13, 41, 8, 15, 26, 61, 11, 59, 4, 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)) = 9407723.25784 V(r_1,...,r_N) = 9407723.25784 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.50604323e+04 -2.01738016e+04 -1.40494470e+04 | -1.50604323e+04 -2.01738016e+04 -1.40494470e+04 1 -4.51399463e+03 5.40621658e+04 -1.52265711e+03 | -4.51399463e+03 5.40621658e+04 -1.52265711e+03 2 3.15856780e+03 8.74784926e+03 -1.33717188e+04 | 3.15856780e+03 8.74784926e+03 -1.33717188e+04 3 3.67207666e+02 -2.33038376e+04 2.93221986e+04 | 3.67207666e+02 -2.33038376e+04 2.93221986e+04 4 1.72582650e+04 -4.38199813e+04 2.79860802e+04 | 1.72582650e+04 -4.38199813e+04 2.79860802e+04 5 -1.76040763e+06 -2.24315204e+06 2.48884649e+06 | -1.76040763e+06 -2.24315204e+06 2.48884649e+06 6 -1.49819925e+05 -1.49342495e+05 -2.36657462e+05 | -1.49819925e+05 -1.49342495e+05 -2.36657462e+05 7 6.62957323e+06 -5.95346994e+06 -3.89357134e+06 | 6.62957323e+06 -5.95346994e+06 -3.89357134e+06 8 -1.07567709e+03 -1.25853307e+03 -1.05753315e+03 | -1.07567709e+03 -1.25853307e+03 -1.05753315e+03 9 1.63950479e+05 -1.49185153e+05 -1.89343995e+05 | 1.63950479e+05 -1.49185153e+05 -1.89343995e+05 10 1.60999914e+04 1.67983106e+04 -2.14930436e+04 | 1.60999914e+04 1.67983106e+04 -2.14930436e+04 11 6.73857325e+03 -4.62691250e+03 -4.64900103e+03 | 6.73857325e+03 -4.62691250e+03 -4.64900103e+03 12 -3.02590062e+02 -1.33484908e+03 -4.08010718e+02 | -3.02590062e+02 -1.33484908e+03 -4.08010718e+02 13 5.78046851e+04 -5.88150393e+04 -8.18415963e+04 | 5.78046851e+04 -5.88150393e+04 -8.18415963e+04 14 1.58459391e+06 2.36225485e+06 -2.27391269e+06 | 1.58459391e+06 2.36225485e+06 -2.27391269e+06 15 -1.30189440e+04 -1.52171679e+04 2.78418042e+04 | -1.30189440e+04 -1.52171679e+04 2.78418042e+04 16 -4.20210195e+03 -5.36247162e+03 -2.96113189e+03 | -4.20210195e+03 -5.36247162e+03 -2.96113189e+03 17 -5.43116556e+03 -5.55532957e+04 -1.54864913e+04 | -5.43116556e+03 -5.55532957e+04 -1.54864913e+04 18 2.00390506e+04 2.03942847e+04 -2.88361331e+04 | 2.00390506e+04 2.03942847e+04 -2.88361331e+04 19 -8.44951754e+04 6.13685729e+04 -1.04502871e+05 | -8.44951754e+04 6.13685729e+04 -1.04502871e+05 20 -2.36151735e+05 -1.61238116e+05 -1.68052806e+05 | -2.36151735e+05 -1.61238116e+05 -1.68052806e+05 21 2.31868265e+05 1.57619118e+05 1.63193014e+05 | 2.31868265e+05 1.57619118e+05 1.63193014e+05 22 -3.13538672e+04 3.23654321e+04 3.48071024e+04 | -3.13538672e+04 3.23654321e+04 3.48071024e+04 23 -1.99057358e+05 3.60759390e+05 6.39713398e+04 | -1.99057358e+05 3.60759390e+05 6.39713398e+04 24 -9.96888046e+04 -4.43713423e+04 -1.09553129e+05 | -9.96888046e+04 -4.43713423e+04 -1.09553129e+05 25 1.04303831e+05 6.93077845e+04 6.12913452e+04 | 1.04303831e+05 6.93077845e+04 6.12913452e+04 26 -2.65713040e+07 -1.05638245e+07 -1.82600032e+07 | -2.65713040e+07 -1.05638245e+07 -1.82600032e+07 27 2.65713917e+07 1.05638930e+07 1.82599368e+07 | 2.65713917e+07 1.05638930e+07 1.82599368e+07 28 -5.94374718e+04 -3.10920912e+04 -8.86409829e+04 | -5.94374718e+04 -3.10920912e+04 -8.86409829e+04 29 9.39258123e+04 1.12021594e+04 3.09941026e+04 | 9.39258123e+04 1.12021594e+04 3.09941026e+04 30 1.00703102e+05 -4.74702914e+04 1.13170995e+05 | 1.00703102e+05 -4.74702914e+04 1.13170995e+05 31 9.72335177e+03 6.22495872e+03 1.99646607e+03 | 9.72335177e+03 6.22495872e+03 1.99646607e+03 32 -1.32294529e+04 -1.13029183e+04 -4.60377812e+03 | -1.32294529e+04 -1.13029183e+04 -4.60377812e+03 33 6.29232280e+03 7.92397936e+02 8.51175360e+03 | 6.29232280e+03 7.92397936e+02 8.51175360e+03 34 -2.31566962e+05 -9.95495263e+04 -4.39556053e+05 | -2.31566962e+05 -9.95495263e+04 -4.39556053e+05 35 2.75211693e+05 8.58753172e+04 4.37168252e+05 | 2.75211693e+05 8.58753172e+04 4.37168252e+05 36 -9.83888069e+05 -1.64413004e+06 -1.04619632e+06 | -9.83888069e+05 -1.64413004e+06 -1.04619632e+06 37 9.64760884e+05 1.62108862e+06 1.05809380e+06 | 9.64760884e+05 1.62108862e+06 1.05809380e+06 38 -4.10467987e+03 -3.69690305e+03 -1.70860111e+03 | -4.10467987e+03 -3.69690305e+03 -1.70860111e+03 39 -6.05225817e+04 -1.78755212e+05 5.01030441e+05 | -6.05225817e+04 -1.78755212e+05 5.01030441e+05 40 -2.16404263e+04 -2.19329968e+04 4.08799503e+03 | -2.16404263e+04 -2.19329968e+04 4.08799503e+03 41 1.00842528e+04 1.12441671e+04 -1.36195059e+03 | 1.00842528e+04 1.12441671e+04 -1.36195059e+03 42 -3.21977337e+05 -2.61495954e+05 -1.79936122e+05 | -3.21977337e+05 -2.61495954e+05 -1.79936122e+05 43 2.77754682e+05 3.30350151e+05 2.60312720e+05 | 2.77754682e+05 3.30350151e+05 2.60312720e+05 44 -3.31447269e+03 -5.94087043e+03 -2.32367238e+03 | -3.31447269e+03 -5.94087043e+03 -2.32367238e+03 45 3.34322972e+03 5.91899266e+03 2.36861310e+03 | 3.34322972e+03 5.91899266e+03 2.36861310e+03 46 -5.52302631e+06 -4.47923566e+06 -3.25355590e+06 | -5.52302631e+06 -4.47923566e+06 -3.25355590e+06 47 5.54429872e+06 4.49952625e+06 3.24731594e+06 | 5.54429872e+06 4.49952625e+06 3.24731594e+06 48 -6.54311193e+06 6.09013054e+06 4.08877436e+06 | -6.54311193e+06 6.09013054e+06 4.08877436e+06 49 2.64134877e+04 3.00179652e+03 1.95426347e+04 | 2.64134877e+04 3.00179652e+03 1.95426347e+04 50 1.91314313e+05 -3.51853678e+05 -6.36899773e+04 | 1.91314313e+05 -3.51853678e+05 -6.36899773e+04 51 -9.31731173e+03 3.68563244e+02 6.59950560e+03 | -9.31731173e+03 3.68563244e+02 6.59950560e+03 52 6.12468207e+04 1.84877295e+05 -4.93714968e+05 | 6.12468207e+04 1.84877295e+05 -4.93714968e+05 53 -1.13259174e+05 -1.25997127e+05 1.50515051e+05 | -1.13259174e+05 -1.25997127e+05 1.50515051e+05 54 -4.78975314e+03 3.28370724e+04 1.58083553e+04 | -4.78975314e+03 3.28370724e+04 1.58083553e+04 55 1.73448758e+02 2.29355101e+02 4.08223684e+02 | 1.73448758e+02 2.29355101e+02 4.08223684e+02 56 -3.28073369e+03 -4.15778525e+03 2.18197546e+03 | -3.28073369e+03 -4.15778525e+03 2.18197546e+03 57 -1.25920817e+06 2.51687281e+07 -1.13738091e+07 | -1.25920817e+06 2.51687281e+07 -1.13738091e+07 58 -2.27327400e+04 2.88143780e+04 1.40538996e+04 | -2.27327400e+04 2.88143780e+04 1.40538996e+04 59 2.69396070e+03 1.28348098e+04 2.01170653e+04 | 2.69396070e+03 1.28348098e+04 2.01170653e+04 60 1.26601474e+06 -2.51672315e+07 1.13790535e+07 | 1.26601474e+06 -2.51672315e+07 1.13790535e+07 61 3.28954100e+02 1.43554032e+02 4.14653751e+02 | 3.28954100e+02 1.43554032e+02 4.14653751e+02 62 7.41048527e+04 6.26930326e+04 -1.72185994e+05 | 7.41048527e+04 6.26930326e+04 -1.72185994e+05 63 3.87546101e+04 6.34396489e+04 2.28411159e+04 | 3.87546101e+04 6.34396489e+04 2.28411159e+04 ------------------------------------------------------------------------------------------------------------------------- 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 = [39, 38, 23, 63, 49, 15, 37, 8, 7, 57, 13, 28, 20, 10, 43, 5, 45, 25, 48, 56, 12, 53, 33, 2, 60, 17, 30, 32, 11, 59, 26, 40, 27, 22, 51, 58, 55, 6, 1, 0, 31, 62, 47, 14, 46, 16, 44, 42, 18, 4, 61, 34, 54, 21, 52, 36, 19, 9, 35, 29, 24, 50, 41, 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)) = 1460351.24777 V(r_1,...,r_N) = 1460351.24777 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.92368980e+02 -6.07046663e+02 -2.50188619e+02 | -4.92368980e+02 -6.07046663e+02 -2.50188619e+02 1 2.42548702e+02 6.61867518e+02 -3.12338414e+02 | 2.42548702e+02 6.61867518e+02 -3.12338414e+02 2 -3.13728546e+02 -7.79679699e+02 -7.12769612e+02 | -3.13728546e+02 -7.79679699e+02 -7.12769612e+02 3 -2.72504185e+03 2.57925339e+03 -1.69395370e+03 | -2.72504185e+03 2.57925339e+03 -1.69395370e+03 4 4.35818163e+01 -2.40429771e+02 2.87416965e+02 | 4.35818163e+01 -2.40429771e+02 2.87416965e+02 5 -5.40323089e+00 2.02541710e+02 -1.16191472e+02 | -5.40323089e+00 2.02541710e+02 -1.16191472e+02 6 -4.96188071e+03 -5.75362104e+03 -1.08739155e+04 | -4.96188071e+03 -5.75362104e+03 -1.08739155e+04 7 3.28288810e+03 6.12904377e+03 9.16431745e+03 | 3.28288810e+03 6.12904377e+03 9.16431745e+03 8 -1.98318184e+02 -4.25601337e+02 -2.22778475e+02 | -1.98318184e+02 -4.25601337e+02 -2.22778475e+02 9 3.23003625e+04 -1.78700661e+04 1.20999197e+04 | 3.23003625e+04 -1.78700661e+04 1.20999197e+04 10 5.19675397e+03 7.79794508e+03 -2.41851359e+04 | 5.19675397e+03 7.79794508e+03 -2.41851359e+04 11 1.46276083e+02 3.82662154e+01 4.21611124e+01 | 1.46276083e+02 3.82662154e+01 4.21611124e+01 12 -2.26964775e+02 -4.25315829e+02 -1.12252444e+02 | -2.26964775e+02 -4.25315829e+02 -1.12252444e+02 13 6.60617036e+02 -3.49800047e+01 -4.77695999e+01 | 6.60617036e+02 -3.49800047e+01 -4.77695999e+01 14 -3.39849951e+04 7.85697710e+03 1.40400812e+04 | -3.39849951e+04 7.85697710e+03 1.40400812e+04 15 9.92095288e+03 -6.52945604e+03 -1.10932388e+04 | 9.92095288e+03 -6.52945604e+03 -1.10932388e+04 16 -2.29097679e+01 -1.35112349e+02 -1.19118844e+02 | -2.29097679e+01 -1.35112349e+02 -1.19118844e+02 17 5.53768331e+06 -9.59481517e+06 -6.99320956e+06 | 5.53768331e+06 -9.59481517e+06 -6.99320956e+06 18 4.91530369e+03 2.66865665e+03 -4.68606224e+03 | 4.91530369e+03 2.66865665e+03 -4.68606224e+03 19 1.43790657e+03 2.29098950e+03 2.71734758e+02 | 1.43790657e+03 2.29098950e+03 2.71734758e+02 20 -5.15979462e+02 8.30647470e+02 3.96613265e+02 | -5.15979462e+02 8.30647470e+02 3.96613265e+02 21 2.50041738e+04 -1.68274590e+04 -1.95222478e+04 | 2.50041738e+04 -1.68274590e+04 -1.95222478e+04 22 -5.54444217e+06 9.58983502e+06 6.99693325e+06 | -5.54444217e+06 9.58983502e+06 6.99693325e+06 23 -1.32204005e+03 1.99897310e+03 -9.21150022e+02 | -1.32204005e+03 1.99897310e+03 -9.21150022e+02 24 -2.30733876e+02 -1.94356642e+02 -3.29758631e+02 | -2.30733876e+02 -1.94356642e+02 -3.29758631e+02 25 -1.01029535e+03 6.43684777e+02 2.69813489e+02 | -1.01029535e+03 6.43684777e+02 2.69813489e+02 26 -1.22163398e+04 -1.56491741e+04 -7.73705282e+03 | -1.22163398e+04 -1.56491741e+04 -7.73705282e+03 27 1.31942958e+04 1.60691723e+04 7.19852861e+03 | 1.31942958e+04 1.60691723e+04 7.19852861e+03 28 -1.18308017e+01 -1.41199074e+03 -2.60139410e+02 | -1.18308017e+01 -1.41199074e+03 -2.60139410e+02 29 5.37111793e+02 6.85453567e+02 5.36795741e+02 | 5.37111793e+02 6.85453567e+02 5.36795741e+02 30 -8.54390857e+04 -3.77254809e+04 -5.34455200e+04 | -8.54390857e+04 -3.77254809e+04 -5.34455200e+04 31 8.55971093e+04 3.76578235e+04 5.37117665e+04 | 8.55971093e+04 3.76578235e+04 5.37117665e+04 32 -2.18546133e+01 -2.58274000e+01 -2.06182177e+01 | -2.18546133e+01 -2.58274000e+01 -2.06182177e+01 33 -2.62638381e+02 -1.74762692e+02 4.97110977e+02 | -2.62638381e+02 -1.74762692e+02 4.97110977e+02 34 1.25520826e+03 -9.14270305e+02 2.26452466e+02 | 1.25520826e+03 -9.14270305e+02 2.26452466e+02 35 -2.01101843e+04 -1.04683658e+04 1.44574175e+04 | -2.01101843e+04 -1.04683658e+04 1.44574175e+04 36 6.08668455e+01 -2.01185752e+02 7.53581873e+01 | 6.08668455e+01 -2.01185752e+02 7.53581873e+01 37 3.40456156e+00 2.48601966e+00 4.84991612e+01 | 3.40456156e+00 2.48601966e+00 4.84991612e+01 38 -7.66331152e+05 -5.98477389e+05 -6.21327933e+05 | -7.66331152e+05 -5.98477389e+05 -6.21327933e+05 39 7.66023964e+05 5.98240230e+05 6.21750490e+05 | 7.66023964e+05 5.98240230e+05 6.21750490e+05 40 -2.54089969e+02 -1.27121133e+03 -1.08243024e+03 | -2.54089969e+02 -1.27121133e+03 -1.08243024e+03 41 6.27130451e+02 3.10321053e+02 1.09494586e+03 | 6.27130451e+02 3.10321053e+02 1.09494586e+03 42 -1.92065537e+02 2.13931592e+02 2.18387593e+02 | -1.92065537e+02 2.13931592e+02 2.18387593e+02 43 1.06373781e+05 -1.24488774e+05 -1.02541135e+05 | 1.06373781e+05 -1.24488774e+05 -1.02541135e+05 44 -5.98921860e+02 -8.78445556e+02 -3.73521726e+02 | -5.98921860e+02 -8.78445556e+02 -3.73521726e+02 45 7.60693359e+02 6.77716225e+02 4.53003579e+02 | 7.60693359e+02 6.77716225e+02 4.53003579e+02 46 -8.65389601e+03 -1.41628106e+04 -1.62373569e+04 | -8.65389601e+03 -1.41628106e+04 -1.62373569e+04 47 9.40911146e+03 1.46289354e+04 1.75723325e+04 | 9.40911146e+03 1.46289354e+04 1.75723325e+04 48 -6.46269714e+05 -1.47489275e+06 7.35546346e+05 | -6.46269714e+05 -1.47489275e+06 7.35546346e+05 49 6.38833149e+05 1.46125505e+06 -7.32658895e+05 | 6.38833149e+05 1.46125505e+06 -7.32658895e+05 50 -1.68722127e+04 2.95549480e+04 1.81517597e+04 | -1.68722127e+04 2.95549480e+04 1.81517597e+04 51 -6.64189619e+02 1.86498409e+03 -9.80830210e+02 | -6.64189619e+02 1.86498409e+03 -9.80830210e+02 52 9.75345387e+02 3.25130483e+02 4.75729835e+02 | 9.75345387e+02 3.25130483e+02 4.75729835e+02 53 -4.90820989e+03 -3.31542194e+03 8.14507770e+03 | -4.90820989e+03 -3.31542194e+03 8.14507770e+03 54 -7.88133344e+01 -9.89606930e+01 -1.00014767e+02 | -7.88133344e+01 -9.89606930e+01 -1.00014767e+02 55 7.82183061e+01 9.94680087e+01 1.01111319e+02 | 7.82183061e+01 9.94680087e+01 1.01111319e+02 56 9.51779913e+03 1.76679946e+04 -4.00056779e+03 | 9.51779913e+03 1.76679946e+04 -4.00056779e+03 57 -2.86148897e+04 -7.54093691e+04 1.26712271e+05 | -2.86148897e+04 -7.54093691e+04 1.26712271e+05 58 2.76274122e+04 7.62612762e+04 -1.27322920e+05 | 2.76274122e+04 7.62612762e+04 -1.27322920e+05 59 2.76794248e+00 3.08937707e+00 1.04867749e+00 | 2.76794248e+00 3.08937707e+00 1.04867749e+00 60 -1.06554295e+05 1.14618751e+05 9.47217785e+04 | -1.06554295e+05 1.14618751e+05 9.47217785e+04 61 1.44948602e+03 8.96145226e+03 8.36702653e+03 | 1.44948602e+03 8.96145226e+03 8.36702653e+03 62 5.12544444e+03 1.15883965e+03 -7.47589302e+03 | 5.12544444e+03 1.15883965e+03 -7.47589302e+03 63 2.20232960e+02 4.13574055e+02 4.04705951e+02 | 2.20232960e+02 4.13574055e+02 4.04705951e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [17, 11, 43, 56, 53, 22, 58, 10, 62, 20, 7, 1, 25, 42, 16, 46, 14, 0, 34, 24, 9, 26, 5, 44, 19, 12, 21, 37, 61, 45, 59, 35, 39, 55, 18, 31, 54, 27, 50, 32, 52, 51, 13, 2, 23, 29, 15, 57, 60, 63, 38, 41, 40, 4, 36, 33, 3, 47, 6, 30, 48, 28, 8, 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)) = 1554.59209916 V(r_1,...,r_N) = 1554.59209916 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.07064793e+02 -1.58079645e+02 -1.86695813e+02 | -1.07064793e+02 -1.58079645e+02 -1.86695813e+02 1 1.02669685e+02 1.55491954e+02 1.89276658e+02 | 1.02669685e+02 1.55491954e+02 1.89276658e+02 2 4.90844760e+00 2.87113929e+00 -1.74439704e+00 | 4.90844760e+00 2.87113929e+00 -1.74439704e+00 3 -3.92479560e+03 5.92609669e+03 -1.15710171e+03 | -3.92479560e+03 5.92609669e+03 -1.15710171e+03 4 -3.15124599e+01 -2.25191037e+01 -1.59273554e+01 | -3.15124599e+01 -2.25191037e+01 -1.59273554e+01 5 2.05096319e+01 2.88828192e+01 -3.26941074e+00 | 2.05096319e+01 2.88828192e+01 -3.26941074e+00 6 4.32213956e-01 -2.87911255e-02 1.03390785e-01 | 4.32213956e-01 -2.87911255e-02 1.03390785e-01 7 -1.31703562e+02 -1.45640180e+02 1.22794300e+02 | -1.31703562e+02 -1.45640180e+02 1.22794300e+02 8 -5.54320892e-01 2.12706513e-01 -2.71618209e-01 | -5.54320892e-01 2.12706513e-01 -2.71618209e-01 9 -1.88825993e+00 3.31148380e+00 -2.48967412e+00 | -1.88825993e+00 3.31148380e+00 -2.48967412e+00 10 3.19488776e-02 1.03745710e+00 -1.02253022e+00 | 3.19488776e-02 1.03745710e+00 -1.02253022e+00 11 1.98163387e-01 -1.39667058e-01 -3.27493929e-01 | 1.98163387e-01 -1.39667058e-01 -3.27493929e-01 12 -2.41292983e+02 -1.41194228e+02 -1.63467486e+02 | -2.41292983e+02 -1.41194228e+02 -1.63467486e+02 13 2.44088877e+02 1.34747943e+02 1.65456881e+02 | 2.44088877e+02 1.34747943e+02 1.65456881e+02 14 3.93717330e+03 -5.93654062e+03 1.14718502e+03 | 3.93717330e+03 -5.93654062e+03 1.14718502e+03 15 3.66376494e-01 -1.04575164e+00 -6.90669014e-01 | 3.66376494e-01 -1.04575164e+00 -6.90669014e-01 16 -1.29203307e+02 -5.10373994e+00 -9.06328723e+01 | -1.29203307e+02 -5.10373994e+00 -9.06328723e+01 17 1.21004873e+02 8.70070047e+00 8.48657288e+01 | 1.21004873e+02 8.70070047e+00 8.48657288e+01 18 -3.80437345e+00 -2.53640572e+01 -1.35613244e+01 | -3.80437345e+00 -2.53640572e+01 -1.35613244e+01 19 3.72141041e+00 2.51430156e+01 1.40604742e+01 | 3.72141041e+00 2.51430156e+01 1.40604742e+01 20 1.28342811e+02 1.52170954e+02 -1.06386913e+02 | 1.28342811e+02 1.52170954e+02 -1.06386913e+02 21 1.71125225e-01 -1.22807744e+00 1.27886717e+00 | 1.71125225e-01 -1.22807744e+00 1.27886717e+00 22 -1.06197451e+01 -1.38392526e+01 -9.75313749e+00 | -1.06197451e+01 -1.38392526e+01 -9.75313749e+00 23 8.58754493e+00 1.61564855e+01 7.20669769e+00 | 8.58754493e+00 1.61564855e+01 7.20669769e+00 24 -1.01371700e+01 -3.66609251e+00 -6.72357187e+00 | -1.01371700e+01 -3.66609251e+00 -6.72357187e+00 25 -1.38223183e+01 1.98204444e+01 -2.25011911e+01 | -1.38223183e+01 1.98204444e+01 -2.25011911e+01 26 -4.58429145e+02 -3.59024963e+02 -6.00417598e+02 | -4.58429145e+02 -3.59024963e+02 -6.00417598e+02 27 4.58489825e+02 3.58952382e+02 6.00451123e+02 | 4.58489825e+02 3.58952382e+02 6.00451123e+02 28 -2.32343504e+03 -1.49846386e+03 -3.01869497e+03 | -2.32343504e+03 -1.49846386e+03 -3.01869497e+03 29 2.34647634e+03 1.48191860e+03 3.04905799e+03 | 2.34647634e+03 1.48191860e+03 3.04905799e+03 30 -3.65939170e+00 -2.06663464e+00 -7.16131497e+00 | -3.65939170e+00 -2.06663464e+00 -7.16131497e+00 31 3.15497896e+00 2.27754922e+00 4.71744444e+00 | 3.15497896e+00 2.27754922e+00 4.71744444e+00 32 -1.28635561e-01 -1.38179207e-01 -2.90594085e-01 | -1.28635561e-01 -1.38179207e-01 -2.90594085e-01 33 4.55214902e-01 5.14862787e-01 2.08334533e-01 | 4.55214902e-01 5.14862787e-01 2.08334533e-01 34 -2.57554103e+00 3.83126831e+00 4.35821601e+00 | -2.57554103e+00 3.83126831e+00 4.35821601e+00 35 1.08134100e+01 -6.60894500e+00 -6.81697644e+00 | 1.08134100e+01 -6.60894500e+00 -6.81697644e+00 36 -1.27383164e-01 3.19358683e-01 -4.19375596e-01 | -1.27383164e-01 3.19358683e-01 -4.19375596e-01 37 -5.30252020e-01 -1.49662877e+00 1.09952930e+00 | -5.30252020e-01 -1.49662877e+00 1.09952930e+00 38 -4.28313149e+00 -4.51196167e+00 -2.03554210e+00 | -4.28313149e+00 -4.51196167e+00 -2.03554210e+00 39 2.66819614e+00 2.20370258e+00 4.44616030e+00 | 2.66819614e+00 2.20370258e+00 4.44616030e+00 40 1.39113275e+01 -9.75226968e+00 1.40849314e+01 | 1.39113275e+01 -9.75226968e+00 1.40849314e+01 41 8.41972922e+00 -2.21061690e+01 -1.55444493e+01 | 8.41972922e+00 -2.21061690e+01 -1.55444493e+01 42 -1.82843241e+00 2.87352881e+00 2.90189481e+00 | -1.82843241e+00 2.87352881e+00 2.90189481e+00 43 6.27883295e-01 -1.21370114e+00 -1.69917501e+00 | 6.27883295e-01 -1.21370114e+00 -1.69917501e+00 44 -1.05860104e+03 -2.65434677e+02 -6.54975779e+02 | -1.05860104e+03 -2.65434677e+02 -6.54975779e+02 45 1.05824005e+03 2.65786534e+02 6.54602473e+02 | 1.05824005e+03 2.65786534e+02 6.54602473e+02 46 -1.53937153e+01 1.78482009e+01 1.10413720e+01 | -1.53937153e+01 1.78482009e+01 1.10413720e+01 47 6.14984344e+00 5.18463758e+00 3.30965534e+00 | 6.14984344e+00 5.18463758e+00 3.30965534e+00 48 -3.80800485e+01 -1.84316793e+01 -2.82665567e+01 | -3.80800485e+01 -1.84316793e+01 -2.82665567e+01 49 1.54578350e+01 -1.39723845e+01 4.64795542e+01 | 1.54578350e+01 -1.39723845e+01 4.64795542e+01 50 2.13177909e+01 3.29493969e+01 -1.92751589e+01 | 2.13177909e+01 3.29493969e+01 -1.92751589e+01 51 2.63942723e-01 -8.15867808e-02 -6.22851561e-03 | 2.63942723e-01 -8.15867808e-02 -6.22851561e-03 52 -5.19391022e+00 6.53924680e+00 7.93640847e+00 | -5.19391022e+00 6.53924680e+00 7.93640847e+00 53 7.68485165e-02 -5.27179619e-02 -3.60774776e-01 | 7.68485165e-02 -5.27179619e-02 -3.60774776e-01 54 -2.91552232e+00 -5.86336666e+00 -3.75513822e+00 | -2.91552232e+00 -5.86336666e+00 -3.75513822e+00 55 3.23759911e+00 5.59771690e+00 3.40453353e+00 | 3.23759911e+00 5.59771690e+00 3.40453353e+00 56 -1.17152362e+01 -6.45957331e+01 -7.29364136e+01 | -1.17152362e+01 -6.45957331e+01 -7.29364136e+01 57 1.71639562e+01 2.40517673e+01 7.34063179e+01 | 1.71639562e+01 2.40517673e+01 7.34063179e+01 58 1.28566345e+01 2.47715072e+01 -7.90228592e+00 | 1.28566345e+01 2.47715072e+01 -7.90228592e+00 59 -2.37050230e-01 -1.54740977e-01 -8.29128569e-03 | -2.37050230e-01 -1.54740977e-01 -8.29128569e-03 60 2.73445394e-02 -3.71986784e-01 -2.13415613e+00 | 2.73445394e-02 -3.71986784e-01 -2.13415613e+00 61 -1.34400322e-01 2.63449367e+00 2.44128908e+00 | -1.34400322e-01 2.63449367e+00 2.44128908e+00 62 -1.82591894e+01 1.61594541e+01 9.42725327e+00 | -1.82591894e+01 1.61594541e+01 9.42725327e+00 63 -8.92067265e-02 -3.26612210e-01 -3.34539905e-01 | -8.92067265e-02 -3.26612210e-01 -3.34539905e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [44, 2, 1, 31, 53, 38, 47, 36, 13, 48, 49, 62, 63, 8, 54, 56, 60, 50, 19, 18, 25, 27, 29, 61, 57, 20, 35, 21, 45, 22, 32, 3, 30, 52, 42, 26, 7, 39, 5, 37, 59, 58, 34, 46, 0, 28, 43, 6, 9, 10, 17, 55, 33, 4, 14, 51, 15, 24, 41, 40, 16, 23, 11, 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)) = 2554571.93536 V(r_1,...,r_N) = 2554571.93536 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.33248480e+02 -3.38759410e+03 -1.26108264e+03 | 8.33248480e+02 -3.38759410e+03 -1.26108264e+03 1 1.50235304e+04 -8.06889375e+04 -1.25413132e+05 | 1.50235304e+04 -8.06889375e+04 -1.25413132e+05 2 9.32141828e+03 6.24663543e+03 -6.99980691e+03 | 9.32141828e+03 6.24663543e+03 -6.99980691e+03 3 -1.58935509e+03 7.04044014e+02 -1.74233697e+03 | -1.58935509e+03 7.04044014e+02 -1.74233697e+03 4 -9.83594182e+03 -6.67845945e+03 -8.68602455e+03 | -9.83594182e+03 -6.67845945e+03 -8.68602455e+03 5 1.26549502e+02 -3.94479201e+03 1.29531392e+04 | 1.26549502e+02 -3.94479201e+03 1.29531392e+04 6 -3.31235918e+04 6.93799253e+04 1.24975964e+05 | -3.31235918e+04 6.93799253e+04 1.24975964e+05 7 -5.18552818e+03 -8.52608465e+03 9.54193546e+03 | -5.18552818e+03 -8.52608465e+03 9.54193546e+03 8 -6.34410326e+02 -4.20297291e+02 -6.79513987e+02 | -6.34410326e+02 -4.20297291e+02 -6.79513987e+02 9 -5.80570305e+04 4.41171994e+04 -9.50701782e+03 | -5.80570305e+04 4.41171994e+04 -9.50701782e+03 10 8.95350534e+03 6.89907692e+03 -1.65887140e+04 | 8.95350534e+03 6.89907692e+03 -1.65887140e+04 11 6.62751156e+02 -7.29062081e+02 -1.55958068e+03 | 6.62751156e+02 -7.29062081e+02 -1.55958068e+03 12 5.54254595e+04 -6.35292215e+04 2.01483061e+04 | 5.54254595e+04 -6.35292215e+04 2.01483061e+04 13 2.77803366e+03 -8.12451165e+02 -8.44404613e+02 | 2.77803366e+03 -8.12451165e+02 -8.44404613e+02 14 -1.53985446e+06 -1.05172943e+06 -1.03595163e+06 | -1.53985446e+06 -1.05172943e+06 -1.03595163e+06 15 1.52700708e+06 1.07896883e+06 1.01769475e+06 | 1.52700708e+06 1.07896883e+06 1.01769475e+06 16 -1.57211974e+05 -5.43963060e+05 -3.99850255e+05 | -1.57211974e+05 -5.43963060e+05 -3.99850255e+05 17 1.57091737e+05 5.42806073e+05 3.98613070e+05 | 1.57091737e+05 5.42806073e+05 3.98613070e+05 18 -1.88848682e+04 -1.83988027e+04 -3.23056443e+04 | -1.88848682e+04 -1.83988027e+04 -3.23056443e+04 19 -5.65991231e+06 1.15585986e+06 -3.76911563e+06 | -5.65991231e+06 1.15585986e+06 -3.76911563e+06 20 8.83954220e+03 9.65616571e+03 -6.31056883e+03 | 8.83954220e+03 9.65616571e+03 -6.31056883e+03 21 4.93090817e+03 2.75593890e+03 1.48546220e+03 | 4.93090817e+03 2.75593890e+03 1.48546220e+03 22 -5.29011570e+05 -7.19415424e+05 -7.29779690e+05 | -5.29011570e+05 -7.19415424e+05 -7.29779690e+05 23 5.16211585e+05 7.20991713e+05 7.23223255e+05 | 5.16211585e+05 7.20991713e+05 7.23223255e+05 24 -1.71834225e+02 4.23680992e+01 -6.38785941e+02 | -1.71834225e+02 4.23680992e+01 -6.38785941e+02 25 -2.70909540e+03 -1.13793846e+04 2.00280881e+04 | -2.70909540e+03 -1.13793846e+04 2.00280881e+04 26 -1.34636801e+03 1.65545071e+04 -2.55419838e+04 | -1.34636801e+03 1.65545071e+04 -2.55419838e+04 27 1.46741245e+02 1.38010295e+02 6.18293274e+01 | 1.46741245e+02 1.38010295e+02 6.18293274e+01 28 -3.19253604e+03 -1.96993093e+04 -3.46447831e+03 | -3.19253604e+03 -1.96993093e+04 -3.46447831e+03 29 1.09476683e+04 1.30814444e+04 7.68349412e+03 | 1.09476683e+04 1.30814444e+04 7.68349412e+03 30 5.67869065e+06 -1.13465865e+06 3.79898223e+06 | 5.67869065e+06 -1.13465865e+06 3.79898223e+06 31 -6.84315974e+04 7.90439996e+04 -1.08869252e+05 | -6.84315974e+04 7.90439996e+04 -1.08869252e+05 32 -3.20282838e+05 -1.55255649e+05 -1.78546255e+05 | -3.20282838e+05 -1.55255649e+05 -1.78546255e+05 33 3.91429579e+05 -1.21280673e+04 3.54417390e+04 | 3.91429579e+05 -1.21280673e+04 3.54417390e+04 34 -7.78065404e+03 -2.09780902e+03 -4.03441605e+03 | -7.78065404e+03 -2.09780902e+03 -4.03441605e+03 35 -3.43732120e+05 3.78198680e+05 -2.54760896e+05 | -3.43732120e+05 3.78198680e+05 -2.54760896e+05 36 -1.10423937e+04 -1.43016753e+04 -1.19652390e+04 | -1.10423937e+04 -1.43016753e+04 -1.19652390e+04 37 1.14847145e+04 1.37057647e+04 1.25717871e+04 | 1.14847145e+04 1.37057647e+04 1.25717871e+04 38 -7.18813356e+04 1.67523856e+05 1.42656356e+05 | -7.18813356e+04 1.67523856e+05 1.42656356e+05 39 -3.53143783e+04 -3.31569465e+04 1.13006515e+05 | -3.53143783e+04 -3.31569465e+04 1.13006515e+05 40 6.12480185e+02 -4.63676082e+03 6.32695479e+02 | 6.12480185e+02 -4.63676082e+03 6.32695479e+02 41 6.48565473e+04 -8.28806214e+04 -8.50657602e+04 | 6.48565473e+04 -8.28806214e+04 -8.50657602e+04 42 1.33348542e+04 -9.24588756e+03 1.17355021e+04 | 1.33348542e+04 -9.24588756e+03 1.17355021e+04 43 1.31573961e+06 -2.02508583e+06 -2.73073127e+06 | 1.31573961e+06 -2.02508583e+06 -2.73073127e+06 44 -2.44226905e+03 -1.70198250e+03 -3.88255052e+03 | -2.44226905e+03 -1.70198250e+03 -3.88255052e+03 45 2.54428922e+03 1.62657743e+03 3.92569600e+03 | 2.54428922e+03 1.62657743e+03 3.92569600e+03 46 2.65815095e+05 -3.30175180e+05 3.61542814e+05 | 2.65815095e+05 -3.30175180e+05 3.61542814e+05 47 5.66463539e+03 1.61798015e+04 1.33608343e+04 | 5.66463539e+03 1.61798015e+04 1.33608343e+04 48 -2.33978418e+03 2.16683666e+03 3.91454984e+03 | -2.33978418e+03 2.16683666e+03 3.91454984e+03 49 4.07470212e+06 -3.17043788e+06 -2.23134106e+06 | 4.07470212e+06 -3.17043788e+06 -2.23134106e+06 50 -1.29134837e+05 -6.06877957e+04 -3.14004188e+05 | -1.29134837e+05 -6.06877957e+04 -3.14004188e+05 51 1.41273391e+05 6.02253641e+04 3.21996333e+05 | 1.41273391e+05 6.02253641e+04 3.21996333e+05 52 2.86363982e+04 2.82042278e+04 -1.16613425e+05 | 2.86363982e+04 2.82042278e+04 -1.16613425e+05 53 7.15666395e+03 4.11943812e+03 4.51425759e+03 | 7.15666395e+03 4.11943812e+03 4.51425759e+03 54 -4.07977766e+06 3.16767268e+06 2.22375177e+06 | -4.07977766e+06 3.16767268e+06 2.22375177e+06 55 4.44977655e+03 4.06737484e+03 7.32583918e+03 | 4.44977655e+03 4.06737484e+03 7.32583918e+03 56 1.38371755e+04 2.48707390e+04 -2.63071700e+04 | 1.38371755e+04 2.48707390e+04 -2.63071700e+04 57 3.13419358e+04 -1.96980486e+04 -1.53835542e+04 | 3.13419358e+04 -1.96980486e+04 -1.53835542e+04 58 5.74699057e+04 -7.73199250e+04 9.60288187e+04 | 5.74699057e+04 -7.73199250e+04 9.60288187e+04 59 1.01387669e+04 4.34071780e+03 1.41071459e+04 | 1.01387669e+04 4.34071780e+03 1.41071459e+04 60 -1.31235798e+06 2.02781185e+06 2.73679440e+06 | -1.31235798e+06 2.02781185e+06 2.73679440e+06 61 6.63799258e+02 1.19297236e+03 1.01732966e+03 | 6.63799258e+02 1.19297236e+03 1.01732966e+03 62 -4.17857189e+04 -5.82787483e+03 2.53698398e+03 | -4.17857189e+04 -5.82787483e+03 2.53698398e+03 63 8.88228762e+03 2.34462142e+04 1.54924232e+04 | 8.88228762e+03 2.34462142e+04 1.54924232e+04 ------------------------------------------------------------------------------------------------------------------------- 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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 U V W Xe Y Yb Zn Zr (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [142, 202, 55, 67, 141, 23, 78, 214, 188, 36, 41, 59, 57, 95, 133, 190, 25, 164, 124, 24, 21, 20, 144, 5, 19, 16, 75, 167, 73, 92, 159, 102, 117, 166, 52, 35, 9, 192, 87, 39, 173, 10, 127, 85, 172, 209, 154, 58, 131, 49, 114, 165, 34, 84, 149, 2, 68, 12, 47, 11, 123, 112, 156, 199, 98, 69, 146, 3, 56, 65, 93, 194, 77, 28, 90, 26, 83, 72, 6, 81, 215, 79, 110, 76, 53, 43, 201, 38, 145, 89, 74, 120, 29, 70, 94, 13, 135, 111, 64, 143, 155, 207, 31, 132, 153, 200, 206, 186, 116, 109, 82, 97, 61, 129, 50, 187, 108, 32, 197, 179, 91, 125, 139, 60, 18, 121, 210, 42, 198, 113, 205, 48, 103, 14, 181, 96, 195, 147, 152, 122, 171, 4, 0, 99, 22, 88, 66, 137, 157, 54, 180, 182, 138, 104, 46, 100, 62, 148, 191, 30, 163, 208, 196, 160, 17, 51, 33, 27, 178, 176, 175, 140, 44, 40, 177, 170, 169, 174, 168, 119, 150, 134, 151, 211, 193, 204, 107, 115, 8, 213, 15, 158, 37, 184, 71, 136, 162, 118, 128, 63, 105, 86, 1, 203, 185, 130, 106, 101, 161, 45, 126, 183, 212, 189, 7, 80] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 4745056.60098 V(r_1,...,r_N) = 4745056.60098 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 9.87924418e-01 1.56864117e+00 1.20670557e+00 | 9.87924418e-01 1.56864117e+00 1.20670557e+00 1 -3.11490186e+00 1.52898968e+01 -3.21887966e+01 | -3.11490186e+00 1.52898968e+01 -3.21887966e+01 2 -8.81941809e+01 -1.00921332e+02 -1.30108796e+02 | -8.81941809e+01 -1.00921332e+02 -1.30108796e+02 3 1.06783659e+03 1.94104569e+02 -4.14962996e+03 | 1.06783659e+03 1.94104569e+02 -4.14962996e+03 4 -3.10632169e+02 -5.89431485e+02 -5.01832299e+02 | -3.10632169e+02 -5.89431485e+02 -5.01832299e+02 5 9.46942624e+05 -1.00776837e+06 -2.18766764e+05 | 9.46942624e+05 -1.00776837e+06 -2.18766764e+05 6 -5.78797110e+03 -4.17625708e+03 -5.86544830e+03 | -5.78797110e+03 -4.17625708e+03 -5.86544830e+03 7 5.37517482e+03 3.74012600e+03 6.16033118e+03 | 5.37517482e+03 3.74012600e+03 6.16033118e+03 8 -3.86698986e+01 -3.55872883e+01 -4.15495275e+01 | -3.86698986e+01 -3.55872883e+01 -4.15495275e+01 9 -1.96721764e+04 -9.02837775e+02 1.88807230e+04 | -1.96721764e+04 -9.02837775e+02 1.88807230e+04 10 1.96578527e+04 1.02080913e+03 -1.89627832e+04 | 1.96578527e+04 1.02080913e+03 -1.89627832e+04 11 6.51807067e+04 -2.87446549e+04 -3.79962941e+04 | 6.51807067e+04 -2.87446549e+04 -3.79962941e+04 12 -1.10961046e+03 -1.26901810e+03 -5.59407317e+02 | -1.10961046e+03 -1.26901810e+03 -5.59407317e+02 13 -7.54097234e+05 -5.11143671e+05 9.75523365e+05 | -7.54097234e+05 -5.11143671e+05 9.75523365e+05 14 1.13228163e+03 -1.73546696e+03 1.89902280e+03 | 1.13228163e+03 -1.73546696e+03 1.89902280e+03 15 3.38118545e+05 -1.35231383e+06 -1.34072401e+06 | 3.38118545e+05 -1.35231383e+06 -1.34072401e+06 16 -1.23153764e+02 -2.36709827e+02 -3.32907682e+02 | -1.23153764e+02 -2.36709827e+02 -3.32907682e+02 17 -1.10911579e+04 4.91549444e+03 -1.02918567e+04 | -1.10911579e+04 4.91549444e+03 -1.02918567e+04 18 -5.26001629e+03 -2.39832845e+03 -5.52617073e+03 | -5.26001629e+03 -2.39832845e+03 -5.52617073e+03 19 3.17687943e+04 -1.11647337e+04 -1.69895342e+04 | 3.17687943e+04 -1.11647337e+04 -1.69895342e+04 20 -1.29420309e+04 -1.00260482e+04 -3.93625653e+04 | -1.29420309e+04 -1.00260482e+04 -3.93625653e+04 21 2.47937682e+04 4.76524752e+03 4.95214805e+04 | 2.47937682e+04 4.76524752e+03 4.95214805e+04 22 7.54781014e+05 5.10895144e+05 -9.74168460e+05 | 7.54781014e+05 5.10895144e+05 -9.74168460e+05 23 6.52745546e+02 -5.11371190e+02 -9.68422752e+02 | 6.52745546e+02 -5.11371190e+02 -9.68422752e+02 24 -2.86397711e+04 -3.41160564e+04 -7.33827398e+04 | -2.86397711e+04 -3.41160564e+04 -7.33827398e+04 25 2.83482971e+04 3.38353587e+04 7.27493752e+04 | 2.83482971e+04 3.38353587e+04 7.27493752e+04 26 1.33755385e+02 7.41354058e+01 -8.56068219e+01 | 1.33755385e+02 7.41354058e+01 -8.56068219e+01 27 -1.00997355e+03 -1.09756994e+03 3.32035150e+03 | -1.00997355e+03 -1.09756994e+03 3.32035150e+03 28 -5.27005972e+03 -1.16916771e+04 -3.30901940e+03 | -5.27005972e+03 -1.16916771e+04 -3.30901940e+03 29 3.69687240e+03 1.34862643e+04 5.62087880e+03 | 3.69687240e+03 1.34862643e+04 5.62087880e+03 30 -4.33039313e+02 9.84986927e+01 2.84611263e+02 | -4.33039313e+02 9.84986927e+01 2.84611263e+02 31 -2.02653888e+04 -6.19276259e+04 5.82725846e+04 | -2.02653888e+04 -6.19276259e+04 5.82725846e+04 32 -1.08065197e+03 -6.56095070e+02 -1.25766692e+03 | -1.08065197e+03 -6.56095070e+02 -1.25766692e+03 33 -1.98435052e+04 -1.63282089e+04 3.31407831e+04 | -1.98435052e+04 -1.63282089e+04 3.31407831e+04 34 2.08886239e+04 1.69934426e+04 -3.19905317e+04 | 2.08886239e+04 1.69934426e+04 -3.19905317e+04 35 -1.34812178e+05 5.29174690e+04 -2.55709398e+05 | -1.34812178e+05 5.29174690e+04 -2.55709398e+05 36 -6.57559932e+04 3.10322800e+04 3.72304946e+04 | -6.57559932e+04 3.10322800e+04 3.72304946e+04 37 1.49341531e+03 -8.68675964e+03 -1.46414655e+04 | 1.49341531e+03 -8.68675964e+03 -1.46414655e+04 38 -2.64773685e+01 -1.10900664e+02 -3.16860562e+01 | -2.64773685e+01 -1.10900664e+02 -3.16860562e+01 39 1.00532031e+02 7.92420373e+01 -2.31960464e+01 | 1.00532031e+02 7.92420373e+01 -2.31960464e+01 40 -3.44734844e+04 -5.73462354e+04 2.72964520e+03 | -3.44734844e+04 -5.73462354e+04 2.72964520e+03 41 2.36813693e+04 5.14543007e+04 2.55983024e+03 | 2.36813693e+04 5.14543007e+04 2.55983024e+03 42 1.07325855e+04 5.94398673e+03 -5.61438131e+03 | 1.07325855e+04 5.94398673e+03 -5.61438131e+03 43 1.70806041e+02 2.35968791e+01 1.51067323e+02 | 1.70806041e+02 2.35968791e+01 1.51067323e+02 44 -2.61901688e+04 1.37041982e+04 2.21689785e+04 | -2.61901688e+04 1.37041982e+04 2.21689785e+04 45 3.14684343e+02 -1.16773138e+02 -1.27373074e+02 | 3.14684343e+02 -1.16773138e+02 -1.27373074e+02 46 1.34608730e+05 -5.29835026e+04 2.54897401e+05 | 1.34608730e+05 -5.29835026e+04 2.54897401e+05 47 -6.76683621e+04 6.47711716e+04 -2.83505172e+04 | -6.76683621e+04 6.47711716e+04 -2.83505172e+04 48 8.24425622e+01 -4.60427707e+03 -6.78256169e+03 | 8.24425622e+01 -4.60427707e+03 -6.78256169e+03 49 1.13803242e+07 -2.80916324e+06 -1.81576051e+06 | 1.13803242e+07 -2.80916324e+06 -1.81576051e+06 50 9.38658695e+01 2.77763971e+02 -2.57163715e+02 | 9.38658695e+01 2.77763971e+02 -2.57163715e+02 51 -1.78875480e+06 2.10621637e+06 1.48126545e+06 | -1.78875480e+06 2.10621637e+06 1.48126545e+06 52 2.28695551e+04 5.79625263e+04 -5.63377669e+04 | 2.28695551e+04 5.79625263e+04 -5.63377669e+04 53 7.77913858e+03 -4.59600166e+03 -2.37011592e+03 | 7.77913858e+03 -4.59600166e+03 -2.37011592e+03 54 -1.13830456e+07 2.81728588e+06 1.82039290e+06 | -1.13830456e+07 2.81728588e+06 1.82039290e+06 55 -2.24097582e+02 2.74697994e+02 -1.95293862e+02 | -2.24097582e+02 2.74697994e+02 -1.95293862e+02 56 9.62913087e+02 1.15645625e+03 -3.34972130e+03 | 9.62913087e+02 1.15645625e+03 -3.34972130e+03 57 -4.47607010e+02 1.50948346e+02 -8.55914452e+02 | -4.47607010e+02 1.50948346e+02 -8.55914452e+02 58 -9.22983116e+02 -8.79560823e+02 -1.75825895e+03 | -9.22983116e+02 -8.79560823e+02 -1.75825895e+03 59 8.25823413e+02 9.06942004e+02 1.68153829e+03 | 8.25823413e+02 9.06942004e+02 1.68153829e+03 60 -9.23504555e+05 -9.78070756e+05 -6.69338089e+05 | -9.23504555e+05 -9.78070756e+05 -6.69338089e+05 61 9.22534077e+05 9.78767512e+05 6.68841884e+05 | 9.22534077e+05 9.78767512e+05 6.68841884e+05 62 1.78885430e+06 -2.10611347e+06 -1.48111679e+06 | 1.78885430e+06 -2.10611347e+06 -1.48111679e+06 63 -4.85751875e+03 4.33411736e+04 -1.75598547e+04 | -4.85751875e+03 4.33411736e+04 -1.75598547e+04 64 -2.32850181e+03 -1.75013160e+03 -1.70349467e+03 | -2.32850181e+03 -1.75013160e+03 -1.70349467e+03 65 2.33372388e+03 1.72943688e+03 1.67921073e+03 | 2.33372388e+03 1.72943688e+03 1.67921073e+03 66 -3.05771857e+00 -9.55894637e-01 5.68199006e+00 | -3.05771857e+00 -9.55894637e-01 5.68199006e+00 67 6.95866594e+00 -4.99571007e+00 -4.71491245e+00 | 6.95866594e+00 -4.99571007e+00 -4.71491245e+00 68 -4.14593902e+03 -2.59061953e+03 -3.05001706e+03 | -4.14593902e+03 -2.59061953e+03 -3.05001706e+03 69 4.12003996e+03 2.66083273e+03 3.09961353e+03 | 4.12003996e+03 2.66083273e+03 3.09961353e+03 70 -4.86265670e+05 -5.16585979e+05 -3.23017294e+05 | -4.86265670e+05 -5.16585979e+05 -3.23017294e+05 71 4.84966220e+05 5.17346021e+05 3.21374657e+05 | 4.84966220e+05 5.17346021e+05 3.21374657e+05 72 -1.30688179e+03 -9.75318704e+02 -8.79444234e+02 | -1.30688179e+03 -9.75318704e+02 -8.79444234e+02 73 -9.61844512e+04 1.17377403e+05 -1.37604248e+05 | -9.61844512e+04 1.17377403e+05 -1.37604248e+05 74 -9.46498779e+05 1.00837367e+06 2.19069582e+05 | -9.46498779e+05 1.00837367e+06 2.19069582e+05 75 -5.01481711e+05 2.16595939e+06 -1.19762061e+07 | -5.01481711e+05 2.16595939e+06 -1.19762061e+07 76 6.86851199e+04 -1.38399632e+05 1.10868396e+05 | 6.86851199e+04 -1.38399632e+05 1.10868396e+05 77 2.90364449e+04 2.14816839e+04 2.71101135e+04 | 2.90364449e+04 2.14816839e+04 2.71101135e+04 78 -8.26953583e+02 5.06223433e+02 2.71452441e+02 | -8.26953583e+02 5.06223433e+02 2.71452441e+02 79 4.79137821e+04 -6.48334037e+04 -1.18628432e+03 | 4.79137821e+04 -6.48334037e+04 -1.18628432e+03 80 8.98795489e+00 -1.60178987e+02 -1.61154824e+02 | 8.98795489e+00 -1.60178987e+02 -1.61154824e+02 81 7.46247959e+02 -5.10489470e+03 1.50198539e+03 | 7.46247959e+02 -5.10489470e+03 1.50198539e+03 82 2.62662092e+03 1.65112004e+03 -1.82403050e+03 | 2.62662092e+03 1.65112004e+03 -1.82403050e+03 83 4.84949139e+05 -2.35614922e+06 -3.35876572e+06 | 4.84949139e+05 -2.35614922e+06 -3.35876572e+06 84 -8.41241854e-01 2.67297877e+00 2.19782142e+00 | -8.41241854e-01 2.67297877e+00 2.19782142e+00 85 1.09109323e+04 -1.08054939e+04 -1.71995122e+04 | 1.09109323e+04 -1.08054939e+04 -1.71995122e+04 86 4.98508835e+05 -2.16281936e+06 1.19767395e+07 | 4.98508835e+05 -2.16281936e+06 1.19767395e+07 87 -1.07836777e+01 -1.25011399e+01 -2.15319372e-01 | -1.07836777e+01 -1.25011399e+01 -2.15319372e-01 88 -5.68206888e+03 -1.25110847e+04 -9.60899209e+03 | -5.68206888e+03 -1.25110847e+04 -9.60899209e+03 89 6.85576163e+03 9.83013795e+03 5.31608994e+03 | 6.85576163e+03 9.83013795e+03 5.31608994e+03 90 -1.96664070e+02 -2.55754636e+02 -1.66054368e+02 | -1.96664070e+02 -2.55754636e+02 -1.66054368e+02 91 1.95950107e+02 2.52882398e+02 1.65962073e+02 | 1.95950107e+02 2.52882398e+02 1.65962073e+02 92 -3.17197589e+04 -3.72664074e+04 -2.46557198e+04 | -3.17197589e+04 -3.72664074e+04 -2.46557198e+04 93 4.00864908e+05 -2.58332786e+05 -2.42586760e+05 | 4.00864908e+05 -2.58332786e+05 -2.42586760e+05 94 5.67286392e+03 1.63033511e+03 -7.57116164e+01 | 5.67286392e+03 1.63033511e+03 -7.57116164e+01 95 -4.02087804e+03 7.49001937e+03 -4.14831831e+02 | -4.02087804e+03 7.49001937e+03 -4.14831831e+02 96 -2.38139506e+03 -8.34355470e+02 -1.26235123e+03 | -2.38139506e+03 -8.34355470e+02 -1.26235123e+03 97 2.06837591e+03 1.27707139e+03 1.15164396e+03 | 2.06837591e+03 1.27707139e+03 1.15164396e+03 98 8.09800987e-01 1.01688639e+00 -4.21730224e-01 | 8.09800987e-01 1.01688639e+00 -4.21730224e-01 99 -5.39820444e+03 -1.93334455e+03 1.27884971e+04 | -5.39820444e+03 -1.93334455e+03 1.27884971e+04 100 6.04573304e+01 -4.58439369e+02 -9.20961728e+01 | 6.04573304e+01 -4.58439369e+02 -9.20961728e+01 101 3.34942284e+04 -2.77638853e+04 -2.34702428e+04 | 3.34942284e+04 -2.77638853e+04 -2.34702428e+04 102 -7.77703027e+02 3.52486458e+03 -2.37341488e+03 | -7.77703027e+02 3.52486458e+03 -2.37341488e+03 103 -1.01029278e+01 -2.21419837e+01 2.16584766e+01 | -1.01029278e+01 -2.21419837e+01 2.16584766e+01 104 -3.38262268e+05 1.35292503e+06 1.34052450e+06 | -3.38262268e+05 1.35292503e+06 1.34052450e+06 105 2.89555680e+05 -3.11989637e+05 -1.73365883e+05 | 2.89555680e+05 -3.11989637e+05 -1.73365883e+05 106 -2.03911332e+03 8.19529926e+03 1.49740582e+04 | -2.03911332e+03 8.19529926e+03 1.49740582e+04 107 3.29916615e+00 1.69328774e+01 1.98780466e+01 | 3.29916615e+00 1.69328774e+01 1.98780466e+01 108 -4.85861651e+05 2.35530619e+06 3.35785682e+06 | -4.85861651e+05 2.35530619e+06 3.35785682e+06 109 9.68684434e+01 -9.85805241e+02 2.71677054e+03 | 9.68684434e+01 -9.85805241e+02 2.71677054e+03 110 -2.90044821e+05 3.11086422e+05 1.72712647e+05 | -2.90044821e+05 3.11086422e+05 1.72712647e+05 111 5.07280813e+02 9.02169941e+02 6.63787358e+02 | 5.07280813e+02 9.02169941e+02 6.63787358e+02 112 -1.12675924e+03 5.34027777e+02 9.57982960e+02 | -1.12675924e+03 5.34027777e+02 9.57982960e+02 113 -3.29462382e+03 1.19318263e+04 -1.57065936e+04 | -3.29462382e+03 1.19318263e+04 -1.57065936e+04 114 6.84462962e+04 -6.44278203e+04 2.88654814e+04 | 6.84462962e+04 -6.44278203e+04 2.88654814e+04 115 3.33715290e-02 -4.20935080e-02 -3.50633812e-02 | 3.33715290e-02 -4.20935080e-02 -3.50633812e-02 116 3.75590619e+03 -1.11461480e+04 1.47462648e+04 | 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2.60843207e+04 1.99190223e+04 5.08598675e+04 | 2.60843207e+04 1.99190223e+04 5.08598675e+04 208 8.59600687e+02 -7.33050691e+02 2.91037969e+02 | 8.59600687e+02 -7.33050691e+02 2.91037969e+02 209 4.67738670e+01 6.24374059e+01 1.72706152e+02 | 4.67738670e+01 6.24374059e+01 1.72706152e+02 210 2.19781924e+02 -3.15332457e+02 4.42364484e+02 | 2.19781924e+02 -3.15332457e+02 4.42364484e+02 211 5.59037460e+01 4.76461608e+01 5.07807143e+01 | 5.59037460e+01 4.76461608e+01 5.07807143e+01 212 1.39888989e+04 9.77271216e+03 -8.47376734e+03 | 1.39888989e+04 9.77271216e+03 -8.47376734e+03 213 1.07190752e+02 1.15696846e+02 9.88872603e+01 | 1.07190752e+02 1.15696846e+02 9.88872603e+01 214 4.82164126e+03 1.58517493e+03 -3.17181554e+03 | 4.82164126e+03 1.58517493e+03 -3.17181554e+03 215 2.00528654e-01 -4.75356935e-01 -3.33380363e-01 | 2.00528654e-01 -4.75356935e-01 -3.33380363e-01 ------------------------------------------------------------------------------------------------------------------------- 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.