!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000 Supported species : Cd Hg S Se Te Zn random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cd (Configuration in file "config-Cd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [18, 37, 36, 58, 20, 47, 11, 44, 16, 56, 62, 6, 25, 53, 26, 30, 8, 22, 0, 40, 4, 27, 17, 51, 46, 12, 14, 21, 42, 54, 15, 35, 41, 45, 61, 31, 2, 1, 39, 38, 19, 32, 28, 48, 7, 33, 24, 5, 43, 60, 59, 23, 55, 13, 29, 52, 9, 63, 3, 50, 49, 34, 10, 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)) = 586.590154349 V(r_1,...,r_N) = 586.590154349 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.32794347e+01 -1.87447236e+01 -4.17828967e+01 | -3.32794347e+01 -1.87447236e+01 -4.17828967e+01 1 2.26542244e+01 6.80880082e+00 4.09480735e+01 | 2.26542244e+01 6.80880082e+00 4.09480735e+01 2 3.55016917e+00 4.47558242e+00 -9.41542257e+00 | 3.55016917e+00 4.47558242e+00 -9.41542257e+00 3 1.03810228e+00 -1.92008536e+01 -3.65406358e+01 | 1.03810228e+00 -1.92008536e+01 -3.65406358e+01 4 -1.86224988e+01 -1.84491181e+01 -1.34135088e+01 | -1.86224988e+01 -1.84491181e+01 -1.34135088e+01 5 1.52594938e+01 1.47183621e+01 1.44090414e+01 | 1.52594938e+01 1.47183621e+01 1.44090414e+01 6 -3.17802487e+00 -1.33677227e+00 -1.31778554e-01 | -3.17802487e+00 -1.33677227e+00 -1.31778554e-01 7 -4.59476958e+00 3.32363049e+02 -2.54620598e+02 | -4.59476958e+00 3.32363049e+02 -2.54620598e+02 8 -1.46035198e+01 -5.00411718e+00 -2.54643653e+01 | -1.46035198e+01 -5.00411718e+00 -2.54643653e+01 9 1.41939811e+01 -3.08531981e+00 2.15787413e+01 | 1.41939811e+01 -3.08531981e+00 2.15787413e+01 10 -2.09860375e+01 -1.97658296e+01 -1.53051465e+01 | -2.09860375e+01 -1.97658296e+01 -1.53051465e+01 11 3.12652855e+01 1.13194087e+01 2.27853918e+00 | 3.12652855e+01 1.13194087e+01 2.27853918e+00 12 -8.76308764e+01 -7.46151152e+01 -1.42248126e+02 | -8.76308764e+01 -7.46151152e+01 -1.42248126e+02 13 9.46398041e+01 6.41618799e+01 1.36207689e+02 | 9.46398041e+01 6.41618799e+01 1.36207689e+02 14 -1.44541595e+01 -1.50635415e+01 -2.96518941e+01 | -1.44541595e+01 -1.50635415e+01 -2.96518941e+01 15 2.54215621e+01 1.13499662e+01 2.67458289e+01 | 2.54215621e+01 1.13499662e+01 2.67458289e+01 16 -2.62409456e+01 -2.49977061e+01 -2.31772784e+01 | -2.62409456e+01 -2.49977061e+01 -2.31772784e+01 17 1.84700111e+01 2.98217266e+01 1.95276938e+01 | 1.84700111e+01 2.98217266e+01 1.95276938e+01 18 -3.07092239e+00 -1.15845493e+00 -1.60424486e+00 | -3.07092239e+00 -1.15845493e+00 -1.60424486e+00 19 -4.94184941e+01 5.39092870e+01 -7.12442088e+01 | -4.94184941e+01 5.39092870e+01 -7.12442088e+01 20 -9.46024924e+00 2.26744857e+01 -1.53446278e+01 | -9.46024924e+00 2.26744857e+01 -1.53446278e+01 21 2.09450369e+01 4.42104925e+01 3.12399560e+00 | 2.09450369e+01 4.42104925e+01 3.12399560e+00 22 -2.36709327e+00 -1.33430811e+00 -4.05624971e+00 | -2.36709327e+00 -1.33430811e+00 -4.05624971e+00 23 -1.19053538e+00 7.16289428e+00 -2.36497832e+00 | -1.19053538e+00 7.16289428e+00 -2.36497832e+00 24 5.00618121e-01 2.90967231e-01 -1.83766924e+00 | 5.00618121e-01 2.90967231e-01 -1.83766924e+00 25 -1.65631348e+01 2.16557363e+01 -2.16168331e+01 | -1.65631348e+01 2.16557363e+01 -2.16168331e+01 26 -3.76311671e+00 3.74149484e+00 -8.80836759e+00 | -3.76311671e+00 3.74149484e+00 -8.80836759e+00 27 5.61532396e+00 3.43294865e+00 6.22435000e+00 | 5.61532396e+00 3.43294865e+00 6.22435000e+00 28 -2.92074233e+00 -2.30214317e+01 1.61264014e+01 | -2.92074233e+00 -2.30214317e+01 1.61264014e+01 29 1.62019443e+01 4.26342962e+00 1.51898627e+01 | 1.62019443e+01 4.26342962e+00 1.51898627e+01 30 5.33995509e+01 -4.88409920e+01 6.96539612e+01 | 5.33995509e+01 -4.88409920e+01 6.96539612e+01 31 -5.22378492e+01 5.63299568e+01 -3.33854475e+01 | -5.22378492e+01 5.63299568e+01 -3.33854475e+01 32 -4.66790879e+00 -1.89957212e+00 -3.35177967e+00 | -4.66790879e+00 -1.89957212e+00 -3.35177967e+00 33 -3.32357611e+00 5.14926172e+00 -8.53703331e+00 | -3.32357611e+00 5.14926172e+00 -8.53703331e+00 34 -2.59685319e+01 -3.51361391e+02 2.59870331e+02 | -2.59685319e+01 -3.51361391e+02 2.59870331e+02 35 -6.94125134e+00 -2.19783299e+01 2.56772423e+01 | -6.94125134e+00 -2.19783299e+01 2.56772423e+01 36 -1.04853852e+00 -1.50037219e+01 1.14132124e+01 | -1.04853852e+00 -1.50037219e+01 1.14132124e+01 37 -5.21079857e+00 -5.70686994e+00 1.23497219e+01 | -5.21079857e+00 -5.70686994e+00 1.23497219e+01 38 -2.19786292e+01 -1.09507577e+01 -9.09172416e+00 | -2.19786292e+01 -1.09507577e+01 -9.09172416e+00 39 -2.31533259e+00 -1.86331510e+01 3.67740400e+01 | -2.31533259e+00 -1.86331510e+01 3.67740400e+01 40 -5.12371895e+00 -9.64178029e+00 -2.39446524e+00 | -5.12371895e+00 -9.64178029e+00 -2.39446524e+00 41 -8.92671668e+01 1.28437204e+02 -3.55121046e+01 | -8.92671668e+01 1.28437204e+02 -3.55121046e+01 42 -3.31334047e+01 -2.13752083e+01 -3.27217470e+01 | -3.31334047e+01 -2.13752083e+01 -3.27217470e+01 43 3.01271494e+01 2.95150560e+01 4.06167746e+01 | 3.01271494e+01 2.95150560e+01 4.06167746e+01 44 1.14102482e+02 -1.43363179e+02 2.23265593e+01 | 1.14102482e+02 -1.43363179e+02 2.23265593e+01 45 6.07223808e+00 1.56441296e+00 5.37119448e+00 | 6.07223808e+00 1.56441296e+00 5.37119448e+00 46 -1.08054484e+01 2.19704296e+01 9.60210943e+00 | -1.08054484e+01 2.19704296e+01 9.60210943e+00 47 1.92468647e+00 -1.11149992e+01 8.51869171e+00 | 1.92468647e+00 -1.11149992e+01 8.51869171e+00 48 -2.29768498e+01 -3.81660028e+01 -7.81169669e+00 | -2.29768498e+01 -3.81660028e+01 -7.81169669e+00 49 1.53776358e+01 1.97908264e+01 -1.08452144e+01 | 1.53776358e+01 1.97908264e+01 -1.08452144e+01 50 -1.32373089e+01 -2.10154010e+01 -9.33044348e+00 | -1.32373089e+01 -2.10154010e+01 -9.33044348e+00 51 2.03837053e+01 2.95334791e+01 1.45147443e+01 | 2.03837053e+01 2.95334791e+01 1.45147443e+01 52 1.44538887e+01 3.44423567e+01 -1.91013954e+01 | 1.44538887e+01 3.44423567e+01 -1.91013954e+01 53 -1.28060411e+01 1.23864466e+00 1.41183187e+01 | -1.28060411e+01 1.23864466e+00 1.41183187e+01 54 -1.76184725e+01 1.13821165e+01 1.63478164e+01 | -1.76184725e+01 1.13821165e+01 1.63478164e+01 55 9.12062849e+00 7.00272233e+00 9.56161259e+00 | 9.12062849e+00 7.00272233e+00 9.56161259e+00 56 2.88171582e+01 -7.01648779e+00 3.28838208e+00 | 2.88171582e+01 -7.01648779e+00 3.28838208e+00 57 1.21191558e+01 -3.54058509e+01 -3.11515345e+01 | 1.21191558e+01 -3.54058509e+01 -3.11515345e+01 58 5.36223842e+01 -4.80213431e+01 3.24366251e+01 | 5.36223842e+01 -4.80213431e+01 3.24366251e+01 59 -1.93697188e-01 -6.74257891e-01 -2.41557541e-01 | -1.93697188e-01 -6.74257891e-01 -2.41557541e-01 60 -4.06907234e+01 -2.39590056e+01 -8.20819448e+01 | -4.06907234e+01 -2.39590056e+01 -8.20819448e+01 61 6.34724955e+01 2.49214763e+01 8.65097529e+01 | 6.34724955e+01 2.49214763e+01 8.65097529e+01 62 -1.22631852e+01 4.88957957e+01 2.02625278e+01 | -1.22631852e+01 4.88957957e+01 2.02625278e+01 63 1.40427246e+00 3.37134106e+00 2.61308372e+00 | 1.40427246e+00 3.37134106e+00 2.61308372e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [46, 28, 23, 50, 54, 39, 57, 35, 29, 24, 21, 17, 60, 41, 18, 27, 38, 11, 14, 56, 58, 10, 52, 2, 9, 36, 43, 15, 1, 8, 62, 42, 51, 47, 49, 7, 25, 63, 16, 5, 61, 13, 31, 26, 55, 48, 0, 33, 45, 34, 3, 32, 22, 59, 4, 44, 19, 6, 20, 53, 12, 40, 30, 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)) = 999.791385298 V(r_1,...,r_N) = 999.791385298 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.53613009e+01 -3.46512468e+01 -2.93572847e+01 | -2.53613009e+01 -3.46512468e+01 -2.93572847e+01 1 9.83035533e+01 -8.20182899e+01 -2.52645993e+01 | 9.83035533e+01 -8.20182899e+01 -2.52645993e+01 2 8.15615678e+00 3.93511287e+00 -1.03244508e+01 | 8.15615678e+00 3.93511287e+00 -1.03244508e+01 3 1.51828032e+01 -2.98066590e+01 -4.61135773e+01 | 1.51828032e+01 -2.98066590e+01 -4.61135773e+01 4 -6.56488561e+01 -1.00965985e+02 -4.88737913e+01 | -6.56488561e+01 -1.00965985e+02 -4.88737913e+01 5 6.05615911e+01 9.59403704e+01 2.22371402e+01 | 6.05615911e+01 9.59403704e+01 2.22371402e+01 6 -8.33959494e+01 1.11217511e+02 6.25656568e+01 | -8.33959494e+01 1.11217511e+02 6.25656568e+01 7 -4.24717890e+01 -3.42097517e+01 2.68797989e+01 | -4.24717890e+01 -3.42097517e+01 2.68797989e+01 8 -2.41686550e+01 -1.19468336e+01 -2.26952393e+01 | -2.41686550e+01 -1.19468336e+01 -2.26952393e+01 9 2.58169141e+01 1.82703830e-02 1.39080010e+01 | 2.58169141e+01 1.82703830e-02 1.39080010e+01 10 -5.71403341e+01 -6.50368912e+01 -4.44648044e+01 | -5.71403341e+01 -6.50368912e+01 -4.44648044e+01 11 6.15745281e+01 6.36887584e+01 4.11061605e+01 | 6.15745281e+01 6.36887584e+01 4.11061605e+01 12 1.52228243e+00 -2.22740638e+01 -2.01493559e+01 | 1.52228243e+00 -2.22740638e+01 -2.01493559e+01 13 4.96348755e+00 1.89112507e+01 1.96533372e+01 | 4.96348755e+00 1.89112507e+01 1.96533372e+01 14 1.20360915e+01 -7.60191591e+00 1.25834371e+01 | 1.20360915e+01 -7.60191591e+00 1.25834371e+01 15 8.76728903e+00 -4.43132938e+01 -2.60673713e+01 | 8.76728903e+00 -4.43132938e+01 -2.60673713e+01 16 -3.22609485e+00 -4.03873173e+00 -6.60343763e-01 | -3.22609485e+00 -4.03873173e+00 -6.60343763e-01 17 -2.49348890e+02 -1.87733459e+02 -6.10292652e+01 | -2.49348890e+02 -1.87733459e+02 -6.10292652e+01 18 1.81742554e+02 1.28440207e+02 4.65048103e+01 | 1.81742554e+02 1.28440207e+02 4.65048103e+01 19 5.90885260e+01 7.49209942e+01 -4.60306167e+00 | 5.90885260e+01 7.49209942e+01 -4.60306167e+00 20 -2.14489866e+01 6.57248380e+01 -2.59962242e+01 | -2.14489866e+01 6.57248380e+01 -2.59962242e+01 21 6.17669193e+01 -1.97741624e+01 -5.65897940e+00 | 6.17669193e+01 -1.97741624e+01 -5.65897940e+00 22 -2.53075714e+01 -1.44764709e+01 -1.59415855e+01 | -2.53075714e+01 -1.44764709e+01 -1.59415855e+01 23 1.32405477e+01 2.96319906e+01 5.60893244e+00 | 1.32405477e+01 2.96319906e+01 5.60893244e+00 24 -5.21612577e+00 -1.30233006e+01 -2.29634382e+01 | -5.21612577e+00 -1.30233006e+01 -2.29634382e+01 25 -2.34107977e+01 -1.13851260e+01 -1.19299888e+01 | -2.34107977e+01 -1.13851260e+01 -1.19299888e+01 26 2.97010131e+01 2.99979628e+01 -3.00840415e+01 | 2.97010131e+01 2.99979628e+01 -3.00840415e+01 27 5.80556835e-01 4.38547199e-01 2.63061648e-01 | 5.80556835e-01 4.38547199e-01 2.63061648e-01 28 4.73152485e+01 -1.79657004e+01 7.59064465e-01 | 4.73152485e+01 -1.79657004e+01 7.59064465e-01 29 1.81615972e+01 8.87651485e+00 -1.08052378e+01 | 1.81615972e+01 8.87651485e+00 -1.08052378e+01 30 -2.69639475e+01 1.48980287e+01 2.94867552e+01 | -2.69639475e+01 1.48980287e+01 2.94867552e+01 31 -7.77588795e-01 2.04811706e+01 -1.52447012e+00 | -7.77588795e-01 2.04811706e+01 -1.52447012e+00 32 -7.84868262e+01 -1.08841894e+02 -4.64559195e+01 | -7.84868262e+01 -1.08841894e+02 -4.64559195e+01 33 -1.33451770e+00 4.23170331e+01 9.35695918e+01 | -1.33451770e+00 4.23170331e+01 9.35695918e+01 34 6.43342136e+01 2.50650419e+01 -6.23654870e+01 | 6.43342136e+01 2.50650419e+01 -6.23654870e+01 35 2.19630888e+01 1.96482362e+01 3.46682502e+00 | 2.19630888e+01 1.96482362e+01 3.46682502e+00 36 -1.69781927e+00 -8.91499262e+00 5.17208482e+00 | -1.69781927e+00 -8.91499262e+00 5.17208482e+00 37 -1.89184668e+01 -1.48330329e+01 3.41520436e+01 | -1.89184668e+01 -1.48330329e+01 3.41520436e+01 38 -4.16837029e+01 -2.77278752e+01 -6.75833086e+00 | -4.16837029e+01 -2.77278752e+01 -6.75833086e+00 39 -2.01083954e+01 -2.37043127e+01 8.37777148e+01 | -2.01083954e+01 -2.37043127e+01 8.37777148e+01 40 1.10612312e+01 -1.63912662e+01 1.32103069e+01 | 1.10612312e+01 -1.63912662e+01 1.32103069e+01 41 -2.04561385e+01 -1.51546358e+02 9.32599241e+01 | -2.04561385e+01 -1.51546358e+02 9.32599241e+01 42 4.26750649e+01 1.29320534e+02 -1.10555638e+02 | 4.26750649e+01 1.29320534e+02 -1.10555638e+02 43 1.59458467e+01 -2.08893140e+01 -1.27668387e+01 | 1.59458467e+01 -2.08893140e+01 -1.27668387e+01 44 -2.05418627e+01 -2.84705355e+01 -2.20631235e+00 | -2.05418627e+01 -2.84705355e+01 -2.20631235e+00 45 2.43098183e+01 2.44547920e+01 8.72668473e+00 | 2.43098183e+01 2.44547920e+01 8.72668473e+00 46 -1.53147291e+01 7.09247975e+00 -2.51779706e+01 | -1.53147291e+01 7.09247975e+00 -2.51779706e+01 47 2.27134296e+01 2.19592487e+01 2.47238836e+01 | 2.27134296e+01 2.19592487e+01 2.47238836e+01 48 -2.70362409e+01 -8.13322156e+00 -2.54398205e+01 | -2.70362409e+01 -8.13322156e+00 -2.54398205e+01 49 -5.69210631e+01 5.02001487e+01 -5.87586483e+01 | -5.69210631e+01 5.02001487e+01 -5.87586483e+01 50 -3.81426662e+01 3.67110222e+01 2.63478224e+01 | -3.81426662e+01 3.67110222e+01 2.63478224e+01 51 -1.42099976e+00 7.90588822e+00 5.17418932e-01 | -1.42099976e+00 7.90588822e+00 5.17418932e-01 52 1.02857764e+02 -3.63072262e+01 8.60764894e+00 | 1.02857764e+02 -3.63072262e+01 8.60764894e+00 53 3.16531751e+01 2.69602807e+01 2.28406510e+01 | 3.16531751e+01 2.69602807e+01 2.28406510e+01 54 -3.42414678e+01 2.26605971e+01 6.99303799e+00 | -3.42414678e+01 2.26605971e+01 6.99303799e+00 55 7.24819803e+00 1.25406122e+01 1.51241922e+01 | 7.24819803e+00 1.25406122e+01 1.51241922e+01 56 -3.86137181e+01 1.33690548e+01 1.69732618e+01 | -3.86137181e+01 1.33690548e+01 1.69732618e+01 57 5.04374398e+01 -8.85084584e+01 -1.50303281e+01 | 5.04374398e+01 -8.85084584e+01 -1.50303281e+01 58 1.73433334e+01 1.54255885e+01 -7.94117349e+00 | 1.73433334e+01 1.54255885e+01 -7.94117349e+00 59 1.06087089e+00 6.26886530e-01 9.72731732e-01 | 1.06087089e+00 6.26886530e-01 9.72731732e-01 60 -2.54953466e+01 -2.27478358e+02 -9.80100331e+01 | -2.54953466e+01 -2.27478358e+02 -9.80100331e+01 61 3.39643945e+01 2.35785503e+02 1.30461542e+02 | 3.39643945e+01 2.35785503e+02 1.30461542e+02 62 -7.09459739e+01 9.20138977e+01 5.01792126e+01 | -7.09459739e+01 9.20138977e+01 5.01792126e+01 63 9.19729288e+00 1.17903528e+01 1.53408764e+01 | 9.19729288e+00 1.17903528e+01 1.53408764e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = S (Configuration in file "config-S.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 38, 18, 12, 48, 13, 45, 11, 21, 32, 42, 7, 3, 5, 47, 31, 58, 19, 2, 17, 27, 8, 37, 50, 53, 61, 39, 20, 54, 55, 34, 15, 9, 43, 30, 49, 57, 22, 1, 26, 56, 44, 10, 33, 41, 6, 51, 14, 4, 35, 23, 46, 0, 24, 28, 29, 40, 36, 16, 60, 59, 25, 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)) = 2172.32985192 V(r_1,...,r_N) = 2172.32985192 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.86432515e+01 -1.38811153e+01 -2.71872633e+01 | -1.86432515e+01 -1.38811153e+01 -2.71872633e+01 1 -7.56493484e+00 1.34064866e+02 -2.15211110e+02 | -7.56493484e+00 1.34064866e+02 -2.15211110e+02 2 6.79524193e+00 3.74858787e+00 -2.14723404e+01 | 6.79524193e+00 3.74858787e+00 -2.14723404e+01 3 -1.60039265e+01 2.87089985e+00 -1.94767402e+01 | -1.60039265e+01 2.87089985e+00 -1.94767402e+01 4 2.26094961e+01 -1.52775994e+02 2.34667668e+02 | 2.26094961e+01 -1.52775994e+02 2.34667668e+02 5 -1.02954633e+02 -2.45998965e+02 2.60611302e+02 | -1.02954633e+02 -2.45998965e+02 2.60611302e+02 6 -6.86861356e+01 -2.65688620e+01 -3.91746584e+01 | -6.86861356e+01 -2.65688620e+01 -3.91746584e+01 7 -1.07312323e+01 -8.35230634e+01 3.84455312e+01 | -1.07312323e+01 -8.35230634e+01 3.84455312e+01 8 -1.74221596e+01 -1.76308730e+01 -2.68123482e+01 | -1.74221596e+01 -1.76308730e+01 -2.68123482e+01 9 -3.20072239e+02 1.89146111e+02 -1.39205533e+02 | -3.20072239e+02 1.89146111e+02 -1.39205533e+02 10 -5.05747610e+00 -2.41494950e+01 -2.38465040e+01 | -5.05747610e+00 -2.41494950e+01 -2.38465040e+01 11 5.37712414e+01 -3.52385574e+00 -2.35522919e+01 | 5.37712414e+01 -3.52385574e+00 -2.35522919e+01 12 3.63852391e+02 -3.09838662e+02 1.16368774e+01 | 3.63852391e+02 -3.09838662e+02 1.16368774e+01 13 8.02795429e+01 -1.34519469e+01 3.73271917e+01 | 8.02795429e+01 -1.34519469e+01 3.73271917e+01 14 -1.12195852e+02 1.73468131e+02 -2.65328056e+02 | -1.12195852e+02 1.73468131e+02 -2.65328056e+02 15 1.34725303e+02 1.44532175e+02 2.54481691e+01 | 1.34725303e+02 1.44532175e+02 2.54481691e+01 16 -1.01690605e+01 -2.94079906e+00 -7.36096368e+00 | -1.01690605e+01 -2.94079906e+00 -7.36096368e+00 17 -8.65604122e+01 1.31219928e+01 3.05285937e+02 | -8.65604122e+01 1.31219928e+01 3.05285937e+02 18 9.92176880e+01 -6.91304129e+00 -3.22182673e+02 | 9.92176880e+01 -6.91304129e+00 -3.22182673e+02 19 -2.43341127e+01 2.80137967e+01 -2.36940242e+01 | -2.43341127e+01 2.80137967e+01 -2.36940242e+01 20 3.52776738e+01 1.31695812e+02 -2.06705862e+01 | 3.52776738e+01 1.31695812e+02 -2.06705862e+01 21 -2.72868779e+02 3.95798071e+02 -1.86504728e+02 | -2.72868779e+02 3.95798071e+02 -1.86504728e+02 22 -4.18329915e+01 -1.95784116e+01 -2.63827784e+01 | -4.18329915e+01 -1.95784116e+01 -2.63827784e+01 23 9.24040604e+00 3.98948986e+01 1.77887711e+01 | 9.24040604e+00 3.98948986e+01 1.77887711e+01 24 -1.53408615e+01 -1.23177128e+01 -4.57027483e+01 | -1.53408615e+01 -1.23177128e+01 -4.57027483e+01 25 3.54968444e+01 1.19944972e+01 -1.93318467e+01 | 3.54968444e+01 1.19944972e+01 -1.93318467e+01 26 -2.18244666e+01 -1.71000062e+01 -2.85108248e+01 | -2.18244666e+01 -1.71000062e+01 -2.85108248e+01 27 2.24334738e+01 1.73921830e+01 2.81592264e+01 | 2.24334738e+01 1.73921830e+01 2.81592264e+01 28 -2.48451622e+01 2.60591996e+01 3.24569411e+01 | -2.48451622e+01 2.60591996e+01 3.24569411e+01 29 1.15681923e+01 -2.07281623e+01 -4.97112849e+00 | 1.15681923e+01 -2.07281623e+01 -4.97112849e+00 30 1.04286498e+01 -5.41064994e+00 1.86399672e-01 | 1.04286498e+01 -5.41064994e+00 1.86399672e-01 31 1.05709871e+01 4.19875151e+01 3.75976924e+01 | 1.05709871e+01 4.19875151e+01 3.75976924e+01 32 -1.38826438e+01 -1.47956647e+01 7.30852713e-01 | -1.38826438e+01 -1.47956647e+01 7.30852713e-01 33 -1.05436265e+02 1.58932765e+01 9.66272602e+01 | -1.05436265e+02 1.58932765e+01 9.66272602e+01 34 5.49326671e+01 -2.17321817e+01 -1.03892088e+02 | 5.49326671e+01 -2.17321817e+01 -1.03892088e+02 35 4.57004367e+01 -3.00454581e+01 -1.82037700e+02 | 4.57004367e+01 -3.00454581e+01 -1.82037700e+02 36 -1.20593942e+02 -1.04405423e+02 -6.93508890e+01 | -1.20593942e+02 -1.04405423e+02 -6.93508890e+01 37 8.98243663e+01 2.48602589e+01 1.50426456e+02 | 8.98243663e+01 2.48602589e+01 1.50426456e+02 38 -2.55068955e+01 -5.69709939e+00 6.49223516e+00 | -2.55068955e+01 -5.69709939e+00 6.49223516e+00 39 -2.46344835e+02 -1.30664816e+02 1.07698970e+02 | -2.46344835e+02 -1.30664816e+02 1.07698970e+02 40 -3.44295518e+01 -7.73595273e+01 -1.81700142e+01 | -3.44295518e+01 -7.73595273e+01 -1.81700142e+01 41 8.14123761e+01 1.61658905e+01 1.61195994e+01 | 8.14123761e+01 1.61658905e+01 1.61195994e+01 42 3.95384676e+01 2.77095819e+01 5.61350255e+01 | 3.95384676e+01 2.77095819e+01 5.61350255e+01 43 2.35226271e+01 -1.20024897e+01 -1.52430976e+01 | 2.35226271e+01 -1.20024897e+01 -1.52430976e+01 44 -7.70209048e+00 -9.83375934e+00 -2.67219930e+00 | -7.70209048e+00 -9.83375934e+00 -2.67219930e+00 45 9.68670361e+00 5.99283504e+00 5.01127370e+00 | 9.68670361e+00 5.99283504e+00 5.01127370e+00 46 7.41158707e+01 1.30234276e+01 1.02301146e+01 | 7.41158707e+01 1.30234276e+01 1.02301146e+01 47 -5.87556514e+02 -4.45098523e+02 1.06834842e+03 | -5.87556514e+02 -4.45098523e+02 1.06834842e+03 48 -1.57191818e+01 4.36386272e+00 1.23221222e+01 | -1.57191818e+01 4.36386272e+00 1.23221222e+01 49 1.57285230e+03 -5.07536143e+02 -9.88216973e+02 | 1.57285230e+03 -5.07536143e+02 -9.88216973e+02 50 2.78957062e+01 7.43470254e+00 -5.70099022e+01 | 2.78957062e+01 7.43470254e+00 -5.70099022e+01 51 2.69311310e+01 5.64560540e+01 -2.08981518e+01 | 2.69311310e+01 5.64560540e+01 -2.08981518e+01 52 1.64913882e+02 2.43102575e+02 7.96711914e+01 | 1.64913882e+02 2.43102575e+02 7.96711914e+01 53 -2.34644573e+01 -3.96610001e+01 6.48873342e+01 | -2.34644573e+01 -3.96610001e+01 6.48873342e+01 54 -1.65344199e+03 4.55342647e+02 1.02391882e+03 | -1.65344199e+03 4.55342647e+02 1.02391882e+03 55 -1.68355123e+01 3.02975774e+01 3.16640444e+01 | -1.68355123e+01 3.02975774e+01 3.16640444e+01 56 2.62911057e+02 -3.89996398e+02 2.39192898e+02 | 2.62911057e+02 -3.89996398e+02 2.39192898e+02 57 -1.42750041e+01 1.23099989e+01 -3.13934312e+01 | -1.42750041e+01 1.23099989e+01 -3.13934312e+01 58 -6.99088311e+00 1.51172063e+01 -1.85221057e+01 | -6.99088311e+00 1.51172063e+01 -1.85221057e+01 59 1.57773828e+01 1.50211753e+01 1.97726499e+01 | 1.57773828e+01 1.50211753e+01 1.97726499e+01 60 5.79776857e+02 4.25601682e+02 -1.03276629e+03 | 5.79776857e+02 4.25601682e+02 -1.03276629e+03 61 1.36073703e+01 1.82018463e+00 1.18461151e+01 | 1.36073703e+01 1.82018463e+00 1.18461151e+01 62 3.04665424e+01 9.01348319e+00 -2.65457415e+01 | 3.04665424e+01 9.01348319e+00 -2.65457415e+01 63 3.91545795e+01 3.18449428e+01 2.25906359e+01 | 3.91545795e+01 3.18449428e+01 2.25906359e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Se (Configuration in file "config-Se.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [39, 25, 22, 58, 32, 16, 45, 43, 49, 23, 35, 29, 13, 12, 40, 50, 5, 41, 60, 33, 53, 57, 2, 9, 54, 1, 30, 63, 36, 11, 26, 51, 4, 19, 44, 10, 28, 47, 42, 0, 14, 17, 38, 7, 34, 6, 61, 37, 52, 8, 15, 31, 48, 20, 24, 62, 59, 21, 3, 56, 18, 46, 55, 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)) = 1705.2082656 V(r_1,...,r_N) = 1705.2082656 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.66204826e+01 -9.10523197e+00 -7.55345317e+01 | -4.66204826e+01 -9.10523197e+00 -7.55345317e+01 1 -3.28316266e+01 -3.10058227e+01 3.74952494e+01 | -3.28316266e+01 -3.10058227e+01 3.74952494e+01 2 1.18280586e+01 2.66718076e+01 -2.03518672e+01 | 1.18280586e+01 2.66718076e+01 -2.03518672e+01 3 -5.22641699e+01 4.92479344e+01 -1.27955924e+02 | -5.22641699e+01 4.92479344e+01 -1.27955924e+02 4 3.79436673e+01 -6.23223142e+01 -2.03078986e+00 | 3.79436673e+01 -6.23223142e+01 -2.03078986e+00 5 -1.78212091e+01 -8.03711322e+01 6.33569327e+01 | -1.78212091e+01 -8.03711322e+01 6.33569327e+01 6 -1.82869225e+02 -1.15930667e+02 -1.29707943e+02 | -1.82869225e+02 -1.15930667e+02 -1.29707943e+02 7 8.81810890e+01 1.64157217e+02 7.33905316e+01 | 8.81810890e+01 1.64157217e+02 7.33905316e+01 8 -4.24703370e+01 -5.12225113e+01 -2.39186490e+01 | -4.24703370e+01 -5.12225113e+01 -2.39186490e+01 9 -2.41626516e+01 4.20384839e+01 1.51509038e+00 | -2.41626516e+01 4.20384839e+01 1.51509038e+00 10 2.59861692e+01 2.68805079e+01 -2.60944733e+01 | 2.59861692e+01 2.68805079e+01 -2.60944733e+01 11 1.57639479e+01 -1.29361931e+01 -1.03903440e+01 | 1.57639479e+01 -1.29361931e+01 -1.03903440e+01 12 3.14867789e+01 -2.90240523e+01 3.11443403e+01 | 3.14867789e+01 -2.90240523e+01 3.11443403e+01 13 1.84665419e+01 -1.75444286e+00 5.59779451e+00 | 1.84665419e+01 -1.75444286e+00 5.59779451e+00 14 1.73275945e+02 4.50934210e+01 5.28829004e+01 | 1.73275945e+02 4.50934210e+01 5.28829004e+01 15 -4.54261761e+01 -5.62136531e+01 5.87131634e+01 | -4.54261761e+01 -5.62136531e+01 5.87131634e+01 16 -1.54342479e+01 -1.54370400e+01 -1.65674284e+01 | -1.54342479e+01 -1.54370400e+01 -1.65674284e+01 17 -1.34206430e+01 6.45888158e+00 -4.33665943e+01 | -1.34206430e+01 6.45888158e+00 -4.33665943e+01 18 6.45327878e+00 -6.65629072e-02 -1.63407935e+01 | 6.45327878e+00 -6.65629072e-02 -1.63407935e+01 19 2.26721384e+00 1.13044733e+01 3.34684780e+00 | 2.26721384e+00 1.13044733e+01 3.34684780e+00 20 1.74517167e+01 -3.22344603e+01 7.14129593e-01 | 1.74517167e+01 -3.22344603e+01 7.14129593e-01 21 2.88490323e+02 -9.98216358e+01 -1.84149730e+02 | 2.88490323e+02 -9.98216358e+01 -1.84149730e+02 22 -4.55369063e+01 1.63695291e+01 1.29832638e+00 | -4.55369063e+01 1.63695291e+01 1.29832638e+00 23 -8.68478958e+01 1.42656681e+02 -4.08327361e+01 | -8.68478958e+01 1.42656681e+02 -4.08327361e+01 24 -5.69825434e+00 -4.72465793e+00 -8.76655902e+00 | -5.69825434e+00 -4.72465793e+00 -8.76655902e+00 25 1.07613157e+01 -3.90830036e+00 -2.80008836e+01 | 1.07613157e+01 -3.90830036e+00 -2.80008836e+01 26 1.50414490e+01 1.14987520e+01 -2.29907356e+01 | 1.50414490e+01 1.14987520e+01 -2.29907356e+01 27 5.79580234e-01 4.67121369e-01 5.63245161e-01 | 5.79580234e-01 4.67121369e-01 5.63245161e-01 28 -1.54470727e+01 4.58257427e+01 -1.00050333e+02 | -1.54470727e+01 4.58257427e+01 -1.00050333e+02 29 6.61482160e+01 3.71933468e+01 3.10947059e+01 | 6.61482160e+01 3.71933468e+01 3.10947059e+01 30 -1.39934228e+01 3.51192060e+01 1.67825918e-01 | -1.39934228e+01 3.51192060e+01 1.67825918e-01 31 4.28386874e-01 1.99682082e+01 -2.43143839e-01 | 4.28386874e-01 1.99682082e+01 -2.43143839e-01 32 -2.10870317e+01 -2.75295520e+01 -5.42767993e+00 | -2.10870317e+01 -2.75295520e+01 -5.42767993e+00 33 -2.13680612e+02 -2.70608971e+02 1.89688359e+02 | -2.13680612e+02 -2.70608971e+02 1.89688359e+02 34 1.98638616e+02 1.63398115e+02 -1.60123155e+02 | 1.98638616e+02 1.63398115e+02 -1.60123155e+02 35 1.15963421e+02 -1.62786528e+02 -1.34709866e+02 | 1.15963421e+02 -1.62786528e+02 -1.34709866e+02 36 -3.44913203e+01 -4.89115503e+01 -2.68683685e+01 | -3.44913203e+01 -4.89115503e+01 -2.68683685e+01 37 2.68246893e+01 2.95691487e+01 4.27992364e+01 | 2.68246893e+01 2.95691487e+01 4.27992364e+01 38 -2.56834752e+01 3.84938410e+00 1.95392182e+01 | -2.56834752e+01 3.84938410e+00 1.95392182e+01 39 -1.43475687e+01 -1.17575914e+01 2.90598075e+01 | -1.43475687e+01 -1.17575914e+01 2.90598075e+01 40 -8.98046166e+02 -8.17564874e+02 -5.14748346e+02 | -8.98046166e+02 -8.17564874e+02 -5.14748346e+02 41 8.15060228e+02 7.60546989e+02 4.75992256e+02 | 8.15060228e+02 7.60546989e+02 4.75992256e+02 42 1.10120299e+01 -1.17796210e+00 -3.63979251e+01 | 1.10120299e+01 -1.17796210e+00 -3.63979251e+01 43 4.85574889e+01 2.23050299e+01 2.12262414e+01 | 4.85574889e+01 2.23050299e+01 2.12262414e+01 44 -1.95253575e+01 -5.65221755e+01 -2.01015215e+00 | -1.95253575e+01 -5.65221755e+01 -2.01015215e+00 45 7.89225789e+01 2.52304712e+01 6.74340492e+01 | 7.89225789e+01 2.52304712e+01 6.74340492e+01 46 -9.76976014e+00 -5.88971501e+01 -3.26194397e+01 | -9.76976014e+00 -5.88971501e+01 -3.26194397e+01 47 -5.02637539e+01 3.43866614e+01 1.01447180e+02 | -5.02637539e+01 3.43866614e+01 1.01447180e+02 48 -8.77564332e+01 -6.60929134e+01 -9.64491884e+01 | -8.77564332e+01 -6.60929134e+01 -9.64491884e+01 49 4.08430440e+01 7.84207441e+01 7.36749916e+01 | 4.08430440e+01 7.84207441e+01 7.36749916e+01 50 -2.12265157e+02 1.69375578e+01 2.78774039e+02 | -2.12265157e+02 1.69375578e+01 2.78774039e+02 51 -1.38260616e+01 6.59503645e+01 -4.90458095e+01 | -1.38260616e+01 6.59503645e+01 -4.90458095e+01 52 -5.78195783e+01 2.23087515e+02 1.80508945e+02 | -5.78195783e+01 2.23087515e+02 1.80508945e+02 53 -6.83440859e+01 -1.91873417e+01 6.89241738e+01 | -6.83440859e+01 -1.91873417e+01 6.89241738e+01 54 -8.15372042e+01 -1.31806329e+01 -4.81137846e+01 | -8.15372042e+01 -1.31806329e+01 -4.81137846e+01 55 4.77461989e+01 5.17941386e+01 6.32389243e+01 | 4.77461989e+01 5.17941386e+01 6.32389243e+01 56 2.43790610e+01 -1.74395761e+01 7.69693244e+00 | 2.43790610e+01 -1.74395761e+01 7.69693244e+00 57 2.76409302e+01 3.06527884e+00 -1.80661254e+01 | 2.76409302e+01 3.06527884e+00 -1.80661254e+01 58 -2.22237807e+01 -1.61407363e+01 -3.59510128e+01 | -2.22237807e+01 -1.61407363e+01 -3.59510128e+01 59 4.03395090e+01 2.12369973e+01 4.24171813e+01 | 4.03395090e+01 2.12369973e+01 4.24171813e+01 60 4.67925934e+01 -3.03701407e+01 -3.61357681e+01 | 4.67925934e+01 -3.03701407e+01 -3.61357681e+01 61 5.78884290e+01 4.28923655e+01 4.19420800e+01 | 5.78884290e+01 4.28923655e+01 4.19420800e+01 62 5.63022887e+01 -2.11951852e+01 -2.06152623e+01 | 5.63022887e+01 -2.11951852e+01 -2.06152623e+01 63 2.40468826e+01 2.18194851e+01 2.89306442e+01 | 2.40468826e+01 2.18194851e+01 2.89306442e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [6, 53, 47, 55, 25, 20, 0, 26, 44, 21, 34, 30, 41, 39, 63, 22, 60, 62, 48, 42, 5, 9, 15, 35, 61, 4, 7, 43, 58, 50, 11, 32, 31, 46, 10, 23, 45, 51, 52, 13, 49, 12, 19, 27, 8, 36, 33, 2, 18, 40, 29, 37, 38, 1, 56, 3, 54, 59, 28, 57, 16, 24, 17, 14] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1956.38510626 V(r_1,...,r_N) = 1956.38510626 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.42790983e+01 -2.32885806e+01 -2.07324187e+01 | -2.42790983e+01 -2.32885806e+01 -2.07324187e+01 1 -1.32757627e+01 -1.80320591e+01 -6.14691358e+01 | -1.32757627e+01 -1.80320591e+01 -6.14691358e+01 2 1.75478972e+01 7.08630904e+00 -4.33529463e+01 | 1.75478972e+01 7.08630904e+00 -4.33529463e+01 3 -4.12392541e+00 -4.38042032e+01 -6.56888355e+00 | -4.12392541e+00 -4.38042032e+01 -6.56888355e+00 4 -1.15676666e+02 -1.65105262e+02 -1.46970889e+02 | -1.15676666e+02 -1.65105262e+02 -1.46970889e+02 5 -1.17439418e+02 -2.87005965e+02 1.49656699e+02 | -1.17439418e+02 -2.87005965e+02 1.49656699e+02 6 -1.07382792e+02 8.63556132e+00 3.21140042e+01 | -1.07382792e+02 8.63556132e+00 3.21140042e+01 7 -4.93381329e+01 -1.24475336e+01 6.82981226e+01 | -4.93381329e+01 -1.24475336e+01 6.82981226e+01 8 -1.93842461e+02 -1.73270424e+02 -3.65142811e+02 | -1.93842461e+02 -1.73270424e+02 -3.65142811e+02 9 1.64207731e+02 1.76715501e+02 3.37314298e+02 | 1.64207731e+02 1.76715501e+02 3.37314298e+02 10 -2.55483619e+01 -1.63907075e+01 -3.79240486e+01 | -2.55483619e+01 -1.63907075e+01 -3.79240486e+01 11 4.26286246e+01 2.87601176e+01 2.68330110e+01 | 4.26286246e+01 2.87601176e+01 2.68330110e+01 12 1.87255803e+01 -3.26034105e+01 1.23643707e+01 | 1.87255803e+01 -3.26034105e+01 1.23643707e+01 13 4.14952674e+01 -4.72993127e+00 -1.73317755e+01 | 4.14952674e+01 -4.72993127e+00 -1.73317755e+01 14 3.00467866e+02 3.48807019e+02 -5.63209359e+01 | 3.00467866e+02 3.48807019e+02 -5.63209359e+01 15 2.38751108e+01 -6.13542305e+01 -4.34960758e+01 | 2.38751108e+01 -6.13542305e+01 -4.34960758e+01 16 -3.67396831e+01 -1.89936522e+01 -5.53368062e+01 | -3.67396831e+01 -1.89936522e+01 -5.53368062e+01 17 -2.45427023e+01 -1.07463734e+01 -3.75256889e+01 | -2.45427023e+01 -1.07463734e+01 -3.75256889e+01 18 -1.41619981e+02 -2.62907658e+02 -4.13220049e+02 | -1.41619981e+02 -2.62907658e+02 -4.13220049e+02 19 1.51891998e+02 3.05418840e+02 3.51852606e+02 | 1.51891998e+02 3.05418840e+02 3.51852606e+02 20 7.20705237e+01 -1.93599012e+01 -3.33095723e+00 | 7.20705237e+01 -1.93599012e+01 -3.33095723e+00 21 -1.22762279e+01 -1.92214818e+01 1.36885403e+01 | -1.22762279e+01 -1.92214818e+01 1.36885403e+01 22 -7.26640302e+01 8.13133789e+01 -9.35420533e+00 | -7.26640302e+01 8.13133789e+01 -9.35420533e+00 23 -7.75411242e+01 1.27756513e+02 -1.19897497e+02 | -7.75411242e+01 1.27756513e+02 -1.19897497e+02 24 1.91858154e+01 1.62156604e+01 -5.54102415e+01 | 1.91858154e+01 1.62156604e+01 -5.54102415e+01 25 -1.76895170e+01 -5.90032873e+01 1.52176856e+01 | -1.76895170e+01 -5.90032873e+01 1.52176856e+01 26 5.62360507e+01 8.52624314e+01 -1.11233392e+02 | 5.62360507e+01 8.52624314e+01 -1.11233392e+02 27 4.25033270e+00 4.74429151e+00 6.45917971e-01 | 4.25033270e+00 4.74429151e+00 6.45917971e-01 28 5.95344045e+01 -3.70253560e+01 4.49053068e+00 | 5.95344045e+01 -3.70253560e+01 4.49053068e+00 29 5.04537410e+01 -4.15052191e+00 -2.27284514e+01 | 5.04537410e+01 -4.15052191e+00 -2.27284514e+01 30 -9.55309628e+00 2.21477364e+01 -1.82017187e+01 | -9.55309628e+00 2.21477364e+01 -1.82017187e+01 31 2.27321795e+01 6.12738082e+01 1.22862095e+01 | 2.27321795e+01 6.12738082e+01 1.22862095e+01 32 -1.65584500e+01 -2.12719046e+01 -5.83129774e+00 | -1.65584500e+01 -2.12719046e+01 -5.83129774e+00 33 3.28869090e+01 -1.49023144e+01 -3.40027986e+01 | 3.28869090e+01 -1.49023144e+01 -3.40027986e+01 34 -4.41444307e+01 1.52016064e+01 2.68069099e+01 | -4.41444307e+01 1.52016064e+01 2.68069099e+01 35 -3.51172033e+01 4.43874448e+01 1.23909500e+00 | -3.51172033e+01 4.43874448e+01 1.23909500e+00 36 -1.41345437e+01 -6.63513461e+01 -5.79658923e+01 | -1.41345437e+01 -6.63513461e+01 -5.79658923e+01 37 4.92323370e+01 1.99099185e+01 9.21038299e+01 | 4.92323370e+01 1.99099185e+01 9.21038299e+01 38 -8.93556310e+01 3.12380034e+01 1.81861518e+01 | -8.93556310e+01 3.12380034e+01 1.81861518e+01 39 7.47512482e+00 1.90573021e+01 2.44765677e+01 | 7.47512482e+00 1.90573021e+01 2.44765677e+01 40 -5.77518012e+00 -7.40369286e+01 -1.82055594e+01 | -5.77518012e+00 -7.40369286e+01 -1.82055594e+01 41 -7.32983557e+01 -7.09817237e+01 1.53012774e+02 | -7.32983557e+01 -7.09817237e+01 1.53012774e+02 42 1.23808979e+02 1.16882664e+02 -1.39504671e+02 | 1.23808979e+02 1.16882664e+02 -1.39504671e+02 43 3.24738312e+01 -1.71550684e+01 8.78700238e+00 | 3.24738312e+01 -1.71550684e+01 8.78700238e+00 44 8.32499670e+00 -6.75164337e+01 4.00498524e+01 | 8.32499670e+00 -6.75164337e+01 4.00498524e+01 45 1.71753328e+01 5.37795353e+00 1.87575733e+01 | 1.71753328e+01 5.37795353e+00 1.87575733e+01 46 -6.67288418e+01 -5.11057382e+01 -1.30908856e+02 | -6.67288418e+01 -5.11057382e+01 -1.30908856e+02 47 8.61848972e+01 6.50489476e+01 2.24525714e+02 | 8.61848972e+01 6.50489476e+01 2.24525714e+02 48 -6.16024902e+01 -1.15255104e+01 -7.21454776e+00 | -6.16024902e+01 -1.15255104e+01 -7.21454776e+00 49 -8.66756590e+01 2.02782925e+01 -3.34521798e-01 | -8.66756590e+01 2.02782925e+01 -3.34521798e-01 50 4.70242244e+01 -8.12229508e+01 1.23172226e+02 | 4.70242244e+01 -8.12229508e+01 1.23172226e+02 51 3.74855040e+01 6.62099200e+01 5.42030693e+01 | 3.74855040e+01 6.62099200e+01 5.42030693e+01 52 8.01668077e+01 -5.53598231e+01 5.74164150e+01 | 8.01668077e+01 -5.53598231e+01 5.74164150e+01 53 4.97725633e+00 3.01434658e+00 2.05460330e+01 | 4.97725633e+00 3.01434658e+00 2.05460330e+01 54 -2.87313090e+01 -1.35505333e+01 -1.27961336e+01 | -2.87313090e+01 -1.35505333e+01 -1.27961336e+01 55 2.04877637e+01 2.10023460e+01 2.09638817e+01 | 2.04877637e+01 2.10023460e+01 2.09638817e+01 56 -1.16421668e+02 -2.99192767e+01 -1.65548759e+01 | -1.16421668e+02 -2.99192767e+01 -1.65548759e+01 57 5.27326992e+01 4.67160599e+01 9.81285399e+01 | 5.27326992e+01 4.67160599e+01 9.81285399e+01 58 -1.04807784e+01 4.90021180e+01 -2.87602227e+01 | -1.04807784e+01 4.90021180e+01 -2.87602227e+01 59 4.41522055e+01 2.84546857e+01 1.77484512e+01 | 4.41522055e+01 2.84546857e+01 1.77484512e+01 60 1.05452095e+02 -2.58253896e+02 -4.66344015e+02 | 1.05452095e+02 -2.58253896e+02 -4.66344015e+02 61 -8.64249107e+01 2.45855245e+02 5.04334933e+02 | -8.64249107e+01 2.45855245e+02 5.04334933e+02 62 -2.63705326e+01 1.74957365e+00 1.76873487e+01 | -2.63705326e+01 1.74957365e+00 1.76873487e+01 63 1.00088790e+01 2.90703925e+01 1.70639551e+01 | 1.00088790e+01 2.90703925e+01 1.70639551e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zn (Configuration in file "config-Zn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [45, 41, 23, 20, 6, 16, 4, 36, 26, 19, 58, 34, 25, 32, 60, 35, 5, 39, 50, 9, 3, 43, 30, 2, 47, 12, 8, 40, 42, 33, 22, 44, 13, 29, 11, 15, 7, 46, 59, 17, 27, 1, 28, 21, 31, 0, 37, 24, 52, 57, 18, 62, 48, 54, 53, 61, 63, 49, 10, 38, 14, 55, 51, 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)) = 567.722583157 V(r_1,...,r_N) = 567.722583157 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.85256794e+00 -2.35723753e+01 -1.18873775e+01 | -9.85256794e+00 -2.35723753e+01 -1.18873775e+01 1 9.39134565e+00 2.17999652e+01 1.09926329e+01 | 9.39134565e+00 2.17999652e+01 1.09926329e+01 2 1.69730028e+00 8.50347009e-01 -7.46814799e-02 | 1.69730028e+00 8.50347009e-01 -7.46814799e-02 3 -1.08584932e+02 1.31315825e+02 -2.10022061e+02 | -1.08584932e+02 1.31315825e+02 -2.10022061e+02 4 -1.49108307e+01 -3.56966180e+01 -6.61620263e+01 | -1.49108307e+01 -3.56966180e+01 -6.61620263e+01 5 1.48054079e+01 3.09693853e+01 5.54002102e+01 | 1.48054079e+01 3.09693853e+01 5.54002102e+01 6 -6.02764919e+00 -1.57472676e+00 -6.07316380e+00 | -6.02764919e+00 -1.57472676e+00 -6.07316380e+00 7 7.70280201e+00 3.65169491e-01 4.10537081e+00 | 7.70280201e+00 3.65169491e-01 4.10537081e+00 8 -6.23939007e+00 -9.95350290e+00 -2.08890841e+01 | -6.23939007e+00 -9.95350290e+00 -2.08890841e+01 9 4.93320483e+00 1.25452618e+01 1.92460643e+01 | 4.93320483e+00 1.25452618e+01 1.92460643e+01 10 -5.01732402e+01 2.29551601e+01 -1.34284398e+02 | -5.01732402e+01 2.29551601e+01 -1.34284398e+02 11 4.91303332e+01 -2.28078683e+01 1.34101138e+02 | 4.91303332e+01 -2.28078683e+01 1.34101138e+02 12 7.94306511e-01 -1.97709480e+00 1.94517490e+00 | 7.94306511e-01 -1.97709480e+00 1.94517490e+00 13 -9.89505655e-01 -2.92582244e+01 -2.16525548e+01 | -9.89505655e-01 -2.92582244e+01 -2.16525548e+01 14 7.42593196e+01 -1.57840228e+02 1.88476275e+02 | 7.42593196e+01 -1.57840228e+02 1.88476275e+02 15 3.45100603e+01 1.48370146e+00 1.94616463e+01 | 3.45100603e+01 1.48370146e+00 1.94616463e+01 16 -7.96526393e+00 -9.65683793e+00 -1.12389986e+01 | -7.96526393e+00 -9.65683793e+00 -1.12389986e+01 17 1.13165337e+01 3.65146716e+00 1.06699556e+01 | 1.13165337e+01 3.65146716e+00 1.06699556e+01 18 -1.94842783e+01 -5.63581160e+00 -1.83507920e+01 | -1.94842783e+01 -5.63581160e+00 -1.83507920e+01 19 1.66411771e+01 1.08167920e+01 9.63281037e+00 | 1.66411771e+01 1.08167920e+01 9.63281037e+00 20 -2.59498161e+01 -1.85664943e+01 -1.10746466e+01 | -2.59498161e+01 -1.85664943e+01 -1.10746466e+01 21 -8.97191939e+01 -2.92410549e+01 7.43971724e+01 | -8.97191939e+01 -2.92410549e+01 7.43971724e+01 22 -5.87231260e+00 7.80443210e-01 -6.52409659e+00 | -5.87231260e+00 7.80443210e-01 -6.52409659e+00 23 3.34876915e+00 4.53160633e+00 7.67146294e+00 | 3.34876915e+00 4.53160633e+00 7.67146294e+00 24 3.80608077e-01 9.97868799e-01 -1.77279105e+01 | 3.80608077e-01 9.97868799e-01 -1.77279105e+01 25 -1.71250956e+02 3.95276090e+02 -4.20627167e+02 | -1.71250956e+02 3.95276090e+02 -4.20627167e+02 26 -5.44868915e+01 -1.29381145e+01 -3.38430396e+01 | -5.44868915e+01 -1.29381145e+01 -3.38430396e+01 27 5.77638790e+01 1.94754460e+01 3.16288433e+01 | 5.77638790e+01 1.94754460e+01 3.16288433e+01 28 1.79986888e+02 -3.95314010e+02 4.29288310e+02 | 1.79986888e+02 -3.95314010e+02 4.29288310e+02 29 4.68707314e-01 -9.39489939e-01 -8.04490649e-01 | 4.68707314e-01 -9.39489939e-01 -8.04490649e-01 30 1.04378002e+02 5.70294382e+01 -5.34059196e+01 | 1.04378002e+02 5.70294382e+01 -5.34059196e+01 31 -1.43172493e+02 1.18831998e+02 -2.33380517e+02 | -1.43172493e+02 1.18831998e+02 -2.33380517e+02 32 4.04908508e-01 1.93738019e-01 7.01745811e-01 | 4.04908508e-01 1.93738019e-01 7.01745811e-01 33 -8.64328552e+00 -5.51303237e+00 -1.40919376e+01 | -8.64328552e+00 -5.51303237e+00 -1.40919376e+01 34 -4.66247844e+01 -2.30008791e+01 -2.31754255e+01 | -4.66247844e+01 -2.30008791e+01 -2.31754255e+01 35 4.21795673e+01 3.01867880e+01 2.08918386e+01 | 4.21795673e+01 3.01867880e+01 2.08918386e+01 36 1.73737813e+01 -7.34475377e+00 2.41469279e+00 | 1.73737813e+01 -7.34475377e+00 2.41469279e+00 37 -8.21582850e+00 -8.73536014e+00 1.63895808e+01 | -8.21582850e+00 -8.73536014e+00 1.63895808e+01 38 -1.09403717e+01 1.12101332e+01 9.00181372e+00 | -1.09403717e+01 1.12101332e+01 9.00181372e+00 39 -1.49241404e+00 -1.31381276e+00 8.13101966e-01 | -1.49241404e+00 -1.31381276e+00 8.13101966e-01 40 -4.98244097e+00 -5.37738870e+00 -2.10632393e+00 | -4.98244097e+00 -5.37738870e+00 -2.10632393e+00 41 7.95144235e+00 4.25835752e+00 3.25245630e+00 | 7.95144235e+00 4.25835752e+00 3.25245630e+00 42 5.52424986e-01 2.90294813e+01 2.18527908e+01 | 5.52424986e-01 2.90294813e+01 2.18527908e+01 43 6.99626629e+00 -3.59878337e+00 -2.97656089e+00 | 6.99626629e+00 -3.59878337e+00 -2.97656089e+00 44 -1.75434292e+01 -1.24131510e+01 -9.59030363e+00 | -1.75434292e+01 -1.24131510e+01 -9.59030363e+00 45 1.74213660e+01 1.26026658e+01 9.49127725e+00 | 1.74213660e+01 1.26026658e+01 9.49127725e+00 46 1.56576280e+01 5.68146123e+00 -7.38448457e+00 | 1.56576280e+01 5.68146123e+00 -7.38448457e+00 47 -3.05826649e+01 -8.30004399e+01 5.77791696e+01 | -3.05826649e+01 -8.30004399e+01 5.77791696e+01 48 -1.23885624e+02 -1.40962748e+02 -1.25829006e+02 | -1.23885624e+02 -1.40962748e+02 -1.25829006e+02 49 8.99705865e+01 1.13116819e+02 1.17155446e+02 | 8.99705865e+01 1.13116819e+02 1.17155446e+02 50 3.08290243e+01 2.17810320e+01 -5.27044889e+00 | 3.08290243e+01 2.17810320e+01 -5.27044889e+00 51 8.04335106e-01 8.35288257e+00 2.09467627e-01 | 8.04335106e-01 8.35288257e+00 2.09467627e-01 52 -3.29614279e+00 -3.94434623e+00 2.80154726e+00 | -3.29614279e+00 -3.94434623e+00 2.80154726e+00 53 6.76074279e-02 -7.49332728e-01 1.24769898e+01 | 6.76074279e-02 -7.49332728e-01 1.24769898e+01 54 -9.62394867e+00 6.20583640e+00 5.65658938e+00 | -9.62394867e+00 6.20583640e+00 5.65658938e+00 55 1.45101387e+00 2.68829416e+00 3.19829771e+00 | 1.45101387e+00 2.68829416e+00 3.19829771e+00 56 -5.55912664e+00 -7.27266394e+00 6.01611029e-01 | -5.55912664e+00 -7.27266394e+00 6.01611029e-01 57 1.38900605e+01 1.17995114e+00 4.08854573e+00 | 1.38900605e+01 1.17995114e+00 4.08854573e+00 58 1.39830648e+02 -1.20620151e+02 2.31621594e+02 | 1.39830648e+02 -1.20620151e+02 2.31621594e+02 59 1.85947942e+00 2.09756088e+00 2.39696875e+00 | 1.85947942e+00 2.09756088e+00 2.39696875e+00 60 2.51025835e+01 8.50572403e+01 -5.19922439e+01 | 2.51025835e+01 8.50572403e+01 -5.19922439e+01 61 -3.95135923e-01 1.97233154e-01 -1.25383457e-02 | -3.95135923e-01 1.97233154e-01 -1.25383457e-02 62 2.12944449e+00 1.15041664e+01 5.58113793e-01 | 2.12944449e+00 1.15041664e+01 5.58113793e-01 63 4.83706422e-01 -2.00312636e-01 8.14943777e-02 | 4.83706422e-01 -2.00312636e-01 8.14943777e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn (Configuration in file "config-CdHgSSeTeZn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [44, 40, 25, 27, 17, 18, 26, 16, 9, 8, 50, 22, 23, 62, 21, 34, 7, 4, 5, 43, 33, 14, 11, 12, 53, 2, 6, 3, 52, 55, 32, 39, 30, 20, 15, 36, 35, 57, 48, 31, 1, 46, 42, 19, 0, 58, 41, 47, 38, 59, 10, 63, 28, 24, 61, 29, 56, 37, 45, 49, 60, 54, 13, 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)) = 511.728058473 V(r_1,...,r_N) = 511.728058473 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.71970272e+01 -2.04849530e+01 -1.52184876e+01 | -1.71970272e+01 -2.04849530e+01 -1.52184876e+01 1 -2.19662469e+01 -9.90407181e+00 3.16658015e+01 | -2.19662469e+01 -9.90407181e+00 3.16658015e+01 2 6.06625968e+01 6.37564550e+00 -3.73390696e+01 | 6.06625968e+01 6.37564550e+00 -3.73390696e+01 3 1.45235899e+00 1.76370464e+00 -7.66423499e+00 | 1.45235899e+00 1.76370464e+00 -7.66423499e+00 4 -2.63293186e+01 -4.46274284e+01 -1.71468149e+01 | -2.63293186e+01 -4.46274284e+01 -1.71468149e+01 5 -4.37761185e+01 -2.53269773e+01 7.76860870e+01 | -4.37761185e+01 -2.53269773e+01 7.76860870e+01 6 -3.02734378e+01 1.63290030e+01 1.25325117e+01 | -3.02734378e+01 1.63290030e+01 1.25325117e+01 7 3.58421688e+01 -8.95374644e+01 -5.64300689e+01 | 3.58421688e+01 -8.95374644e+01 -5.64300689e+01 8 -5.58959088e+00 -1.79765657e+01 -1.32168532e+01 | -5.58959088e+00 -1.79765657e+01 -1.32168532e+01 9 1.41337371e+01 -3.51595967e+00 -5.13059496e+00 | 1.41337371e+01 -3.51595967e+00 -5.13059496e+00 10 4.98768422e-01 3.44411506e+00 -7.71437119e+00 | 4.98768422e-01 3.44411506e+00 -7.71437119e+00 11 1.38348611e+01 -4.52605045e+00 -1.32343676e+01 | 1.38348611e+01 -4.52605045e+00 -1.32343676e+01 12 -1.03139515e+02 -1.12139868e+02 5.71218909e+00 | -1.03139515e+02 -1.12139868e+02 5.71218909e+00 13 1.05439541e+02 1.11446289e+02 -3.50578395e+00 | 1.05439541e+02 1.11446289e+02 -3.50578395e+00 14 5.04621777e+01 7.77419006e+01 -5.65114034e+01 | 5.04621777e+01 7.77419006e+01 -5.65114034e+01 15 -4.46836221e+01 -4.60026416e+01 3.50266246e+01 | -4.46836221e+01 -4.60026416e+01 3.50266246e+01 16 -1.79692801e+01 -3.14839501e+01 -1.27615637e+01 | -1.79692801e+01 -3.14839501e+01 -1.27615637e+01 17 1.30806889e+01 1.77146651e+01 -1.00573346e+01 | 1.30806889e+01 1.77146651e+01 -1.00573346e+01 18 -7.40705870e+00 1.35284923e+01 -9.04957195e+00 | -7.40705870e+00 1.35284923e+01 -9.04957195e+00 19 5.62068055e+00 4.69551489e+00 -7.50071815e+00 | 5.62068055e+00 4.69551489e+00 -7.50071815e+00 20 2.12914877e+01 1.29950427e+00 -2.64963360e+01 | 2.12914877e+01 1.29950427e+00 -2.64963360e+01 21 -2.01322210e+00 1.16502359e+01 -1.05399489e+01 | -2.01322210e+00 1.16502359e+01 -1.05399489e+01 22 -1.93416959e+01 1.28415437e+01 1.30962003e+01 | -1.93416959e+01 1.28415437e+01 1.30962003e+01 23 -1.30079761e+01 2.19634008e+01 -1.69295145e+01 | -1.30079761e+01 2.19634008e+01 -1.69295145e+01 24 -4.46697545e+00 -9.38747795e+00 -6.90340790e+00 | -4.46697545e+00 -9.38747795e+00 -6.90340790e+00 25 -3.64504933e+00 -1.75420957e+01 6.71646302e+00 | -3.64504933e+00 -1.75420957e+01 6.71646302e+00 26 1.17273468e+01 -1.80389356e+00 -2.33117660e+01 | 1.17273468e+01 -1.80389356e+00 -2.33117660e+01 27 1.14865638e+01 1.50443337e+01 4.29782930e+00 | 1.14865638e+01 1.50443337e+01 4.29782930e+00 28 2.63150359e+01 1.81978686e+01 -3.46311156e+01 | 2.63150359e+01 1.81978686e+01 -3.46311156e+01 29 2.15904658e+01 3.97634956e+01 1.12460933e+01 | 2.15904658e+01 3.97634956e+01 1.12460933e+01 30 -5.18168719e+00 9.20193413e+00 1.89867005e+01 | -5.18168719e+00 9.20193413e+00 1.89867005e+01 31 -3.75445398e+01 1.01238606e+02 -8.24203222e+01 | -3.75445398e+01 1.01238606e+02 -8.24203222e+01 32 -8.71866643e+00 -1.04852420e+01 -1.31012765e+01 | -8.71866643e+00 -1.04852420e+01 -1.31012765e+01 33 5.42500182e+00 1.21363654e+01 6.57981291e+00 | 5.42500182e+00 1.21363654e+01 6.57981291e+00 34 -1.56858814e+02 -1.19394784e+02 -2.50982435e+02 | -1.56858814e+02 -1.19394784e+02 -2.50982435e+02 35 1.80200423e+02 7.06113260e+01 2.13981756e+02 | 1.80200423e+02 7.06113260e+01 2.13981756e+02 36 -2.87141486e+01 -1.04980322e+01 -8.41956643e-01 | -2.87141486e+01 -1.04980322e+01 -8.41956643e-01 37 2.94586009e+01 5.34197176e+00 9.96640066e+00 | 2.94586009e+01 5.34197176e+00 9.96640066e+00 38 -2.26067200e+01 -1.61504393e+01 -8.88579964e+00 | -2.26067200e+01 -1.61504393e+01 -8.88579964e+00 39 2.70330077e+00 4.25507518e+00 2.37971493e+01 | 2.70330077e+00 4.25507518e+00 2.37971493e+01 40 -1.25951691e+01 -1.54168145e+01 2.94524465e+00 | -1.25951691e+01 -1.54168145e+01 2.94524465e+00 41 1.46359612e+01 -3.68636005e+01 -1.17556485e+01 | 1.46359612e+01 -3.68636005e+01 -1.17556485e+01 42 2.37869392e+01 1.50371730e+01 -1.27378974e+01 | 2.37869392e+01 1.50371730e+01 -1.27378974e+01 43 1.64752729e+01 -5.44954780e+00 -1.34922837e+01 | 1.64752729e+01 -5.44954780e+00 -1.34922837e+01 44 5.39261949e+00 -1.64288400e+01 1.67755420e+00 | 5.39261949e+00 -1.64288400e+01 1.67755420e+00 45 9.62546039e+00 8.84724644e-01 1.49545756e+01 | 9.62546039e+00 8.84724644e-01 1.49545756e+01 46 -2.86246248e+01 2.09681713e+01 2.92365559e+01 | -2.86246248e+01 2.09681713e+01 2.92365559e+01 47 -8.50592113e+00 1.42028621e+00 9.13279190e+00 | -8.50592113e+00 1.42028621e+00 9.13279190e+00 48 -7.07363630e+01 6.82807778e+01 8.14878007e+01 | -7.07363630e+01 6.82807778e+01 8.14878007e+01 49 -1.87061003e+01 -8.61532897e+01 3.57787829e+01 | -1.87061003e+01 -8.61532897e+01 3.57787829e+01 50 3.61059602e+01 8.60688294e+01 -3.87650638e+00 | 3.61059602e+01 8.60688294e+01 -3.87650638e+00 51 4.69640895e+00 6.14642643e+00 2.18392057e+00 | 4.69640895e+00 6.14642643e+00 2.18392057e+00 52 -2.81609076e+01 2.93249076e+01 2.80963960e+01 | -2.81609076e+01 2.93249076e+01 2.80963960e+01 53 4.19063622e+00 1.86268232e+01 1.09017703e+01 | 4.19063622e+00 1.86268232e+01 1.09017703e+01 54 -8.01866598e+00 -5.31544326e+00 -5.54482545e+00 | -8.01866598e+00 -5.31544326e+00 -5.54482545e+00 55 8.83024710e+00 4.63485462e+00 5.35464063e+00 | 8.83024710e+00 4.63485462e+00 5.35464063e+00 56 1.40086261e+01 7.29941543e-02 6.64637942e-01 | 1.40086261e+01 7.29941543e-02 6.64637942e-01 57 9.42238115e+00 -1.73111337e+01 -2.85291909e+01 | 9.42238115e+00 -1.73111337e+01 -2.85291909e+01 58 3.49500219e+01 -9.50878537e+01 8.31797401e+01 | 3.49500219e+01 -9.50878537e+01 8.31797401e+01 59 5.81824596e+00 2.12771727e+00 5.67115928e+00 | 5.81824596e+00 2.12771727e+00 5.67115928e+00 60 -1.92123713e+01 -1.26300587e+00 -1.46878114e+01 | -1.92123713e+01 -1.26300587e+00 -1.46878114e+01 61 1.87171037e+01 1.72179489e+01 2.23938902e+01 | 1.87171037e+01 1.72179489e+01 2.23938902e+01 62 -6.87944896e+00 8.10860807e+00 2.83625274e+01 | -6.87944896e+00 8.10860807e+00 2.83625274e+01 63 3.98859231e+00 1.45721906e+01 4.83567386e+00 | 3.98859231e+00 1.45721906e+01 4.83567386e+00 ------------------------------------------------------------------------------------------------------------------------- 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.