!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 Supported species : Al Cu Fe Mg Si random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [51, 52, 28, 27, 11, 36, 19, 15, 59, 30, 50, 4, 49, 18, 53, 7, 42, 45, 13, 6, 62, 55, 43, 56, 39, 44, 58, 3, 2, 47, 9, 38, 60, 40, 46, 41, 5, 57, 31, 24, 33, 35, 16, 22, 25, 17, 34, 29, 54, 12, 10, 0, 1, 14, 48, 21, 23, 37, 26, 8, 32, 63, 20, 61] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 474.10504811 V(r_1,...,r_N) = 474.10504811 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.96153244e+01 -1.05154515e+01 -3.06597305e+01 | -1.96153244e+01 -1.05154515e+01 -3.06597305e+01 1 1.54798288e+01 1.11593203e+01 2.74968252e+01 | 1.54798288e+01 1.11593203e+01 2.74968252e+01 2 2.25086232e+00 3.49578340e+00 -9.52194872e-01 | 2.25086232e+00 3.49578340e+00 -9.52194872e-01 3 -3.68864970e+00 -5.85210478e+00 4.29960989e+00 | -3.68864970e+00 -5.85210478e+00 4.29960989e+00 4 -6.73908733e+01 -4.14685470e+01 3.00730352e+00 | -6.73908733e+01 -4.14685470e+01 3.00730352e+00 5 3.89109564e+01 3.47125735e-01 2.11321568e+01 | 3.89109564e+01 3.47125735e-01 2.11321568e+01 6 9.50774282e-01 -1.61700216e+00 5.53737939e-01 | 9.50774282e-01 -1.61700216e+00 5.53737939e-01 7 -7.92622875e+00 5.49348618e+01 -4.89787224e+01 | -7.92622875e+00 5.49348618e+01 -4.89787224e+01 8 -1.25629028e+00 3.64290322e-01 8.26359426e-01 | -1.25629028e+00 3.64290322e-01 8.26359426e-01 9 6.38718307e+00 -3.09200579e+00 -2.61708628e+00 | 6.38718307e+00 -3.09200579e+00 -2.61708628e+00 10 -6.97105757e+01 -2.24348092e+01 -4.10132557e+01 | -6.97105757e+01 -2.24348092e+01 -4.10132557e+01 11 6.87191056e+01 2.38551611e+01 4.34352881e+01 | 6.87191056e+01 2.38551611e+01 4.34352881e+01 12 -2.96532144e+01 -4.56734488e+01 -4.91152967e+01 | -2.96532144e+01 -4.56734488e+01 -4.91152967e+01 13 3.35376557e+01 4.59100647e+01 4.54408505e+01 | 3.35376557e+01 4.59100647e+01 4.54408505e+01 14 -2.92205423e+00 2.23165453e+01 -5.13217649e+01 | -2.92205423e+00 2.23165453e+01 -5.13217649e+01 15 2.50946948e+01 2.52542149e+01 3.91509142e+01 | 2.50946948e+01 2.52542149e+01 3.91509142e+01 16 -7.87275002e+00 -5.93569012e+00 -8.35043924e+00 | -7.87275002e+00 -5.93569012e+00 -8.35043924e+00 17 -5.38966922e+01 2.60715674e+01 -3.41461267e+01 | -5.38966922e+01 2.60715674e+01 -3.41461267e+01 18 -2.25333317e+00 -1.59020480e+00 -7.14257517e+00 | -2.25333317e+00 -1.59020480e+00 -7.14257517e+00 19 -7.24403889e+01 -5.96134705e+00 -1.86978188e+01 | -7.24403889e+01 -5.96134705e+00 -1.86978188e+01 20 5.77507457e+01 -2.36725164e+01 2.64404449e+01 | 5.77507457e+01 -2.36725164e+01 2.64404449e+01 21 6.33581423e+00 9.68544346e+00 -7.09706832e+00 | 6.33581423e+00 9.68544346e+00 -7.09706832e+00 22 -1.04174986e+01 -1.55970803e+01 -2.70611577e+01 | -1.04174986e+01 -1.55970803e+01 -2.70611577e+01 23 1.06728178e+01 1.59595845e+01 2.70571981e+01 | 1.06728178e+01 1.59595845e+01 2.70571981e+01 24 -1.25522802e+01 -7.53512594e+00 -1.93590865e+01 | -1.25522802e+01 -7.53512594e+00 -1.93590865e+01 25 9.51624567e+00 2.37524999e+01 5.87848626e+00 | 9.51624567e+00 2.37524999e+01 5.87848626e+00 26 -1.91717968e+00 -6.09890151e-02 -1.24240145e+00 | -1.91717968e+00 -6.09890151e-02 -1.24240145e+00 27 -3.32840551e-01 -1.82973752e+00 1.68771319e+00 | -3.32840551e-01 -1.82973752e+00 1.68771319e+00 28 -1.55489865e+00 -2.14096819e+01 9.15891754e-02 | -1.55489865e+00 -2.14096819e+01 9.15891754e-02 29 1.26782701e+01 6.40256025e+00 1.03118556e+01 | 1.26782701e+01 6.40256025e+00 1.03118556e+01 30 7.05045772e+01 1.92826874e+00 1.74361907e+01 | 7.05045772e+01 1.92826874e+00 1.74361907e+01 31 -1.85407836e+02 1.38172957e+02 -8.92374400e+01 | -1.85407836e+02 1.38172957e+02 -8.92374400e+01 32 -1.27341843e+01 -1.29931993e+01 -2.06357931e+01 | -1.27341843e+01 -1.29931993e+01 -2.06357931e+01 33 1.02378935e+01 1.52134781e+01 1.78650821e+01 | 1.02378935e+01 1.52134781e+01 1.78650821e+01 34 1.50228392e+01 -5.86721645e+01 5.45545191e+01 | 1.50228392e+01 -5.86721645e+01 5.45545191e+01 35 5.83436648e-01 -2.07815082e+01 2.81594594e-01 | 5.83436648e-01 -2.07815082e+01 2.81594594e-01 36 3.11723745e+00 -9.44323782e-01 2.52393993e+00 | 3.11723745e+00 -9.44323782e-01 2.52393993e+00 37 -1.87437168e+00 -9.48590457e+00 1.57054310e+01 | -1.87437168e+00 -9.48590457e+00 1.57054310e+01 38 -4.06423077e+01 -1.65677554e+01 -8.48152215e+00 | -4.06423077e+01 -1.65677554e+01 -8.48152215e+00 39 6.15307975e+00 -1.03040259e+01 2.72617767e+01 | 6.15307975e+00 -1.03040259e+01 2.72617767e+01 40 7.20245046e-01 -1.11841117e-01 -1.87701719e+00 | 7.20245046e-01 -1.11841117e-01 -1.87701719e+00 41 -4.51887805e+01 7.76535463e+01 -8.39990982e-01 | -4.51887805e+01 7.76535463e+01 -8.39990982e-01 42 -5.42379683e+01 -1.41991083e+02 -8.82486559e+01 | -5.42379683e+01 -1.41991083e+02 -8.82486559e+01 43 7.36854862e+01 1.55622987e+02 6.43190619e+01 | 7.36854862e+01 1.55622987e+02 6.43190619e+01 44 2.32607261e+01 -9.15085439e+01 2.35714287e+01 | 2.32607261e+01 -9.15085439e+01 2.35714287e+01 45 -1.72488669e-02 9.06218646e-01 1.31734712e+00 | -1.72488669e-02 9.06218646e-01 1.31734712e+00 46 2.11323161e+00 -2.69870338e+00 -9.97031406e+00 | 2.11323161e+00 -2.69870338e+00 -9.97031406e+00 47 2.59578675e-01 1.61895874e+00 -3.30220386e-01 | 2.59578675e-01 1.61895874e+00 -3.30220386e-01 48 -7.39001499e+00 1.91036153e+00 4.74988463e+00 | -7.39001499e+00 1.91036153e+00 4.74988463e+00 49 7.12906841e-01 -1.11894462e+01 -1.25492642e+01 | 7.12906841e-01 -1.11894462e+01 -1.25492642e+01 50 4.86402993e+00 3.38466979e+00 -5.02460689e+00 | 4.86402993e+00 3.38466979e+00 -5.02460689e+00 51 -2.70304841e+00 1.04878298e+01 1.64556315e+00 | -2.70304841e+00 1.04878298e+01 1.64556315e+00 52 2.18723979e+01 4.14499069e+01 -1.46333380e+01 | 2.18723979e+01 4.14499069e+01 -1.46333380e+01 53 3.96148037e-01 -5.38682745e-02 3.66334114e-01 | 3.96148037e-01 -5.38682745e-02 3.66334114e-01 54 -1.26315732e+01 3.13338327e+00 1.35940276e+01 | -1.26315732e+01 3.13338327e+00 1.35940276e+01 55 4.96002642e+00 2.09716528e+00 -4.29193751e-01 | 4.96002642e+00 2.09716528e+00 -4.29193751e-01 56 1.21905440e+01 1.07293064e+01 -1.51592741e+00 | 1.21905440e+01 1.07293064e+01 -1.51592741e+00 57 -6.26844943e+00 9.40325260e-01 -8.05687328e+01 | -6.26844943e+00 9.40325260e-01 -8.05687328e+01 58 1.82578960e+02 -1.31425443e+02 9.92067480e+01 | 1.82578960e+02 -1.31425443e+02 9.92067480e+01 59 -4.05992234e-01 -1.24879303e+00 8.15926580e-02 | -4.05992234e-01 -1.24879303e+00 8.15926580e-02 60 5.98966063e+01 -4.75125451e+01 6.06885368e+01 | 5.98966063e+01 -4.75125451e+01 6.06885368e+01 61 -3.46039104e-01 9.79830066e-01 -3.17446346e-01 | -3.46039104e-01 9.79830066e-01 -3.17446346e-01 62 -4.61026283e+01 3.69523627e+01 2.07852188e+01 | -4.61026283e+01 3.69523627e+01 2.07852188e+01 63 -6.33896359e-02 -9.55688095e-01 -3.50421670e-01 | -6.33896359e-02 -9.55688095e-01 -3.50421670e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [27, 51, 55, 48, 20, 30, 61, 28, 43, 11, 36, 9, 38, 59, 62, 50, 31, 56, 58, 22, 4, 39, 19, 44, 34, 33, 54, 0, 7, 37, 5, 16, 47, 25, 24, 46, 10, 29, 12, 21, 63, 60, 57, 8, 23, 52, 35, 32, 3, 53, 15, 1, 45, 49, 26, 2, 17, 42, 18, 13, 41, 6, 14, 40] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 55.4296456527 V(r_1,...,r_N) = 55.4296456527 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.15839055e+00 -7.90312386e+00 -7.42738679e+00 | -5.15839055e+00 -7.90312386e+00 -7.42738679e+00 1 -8.65111135e+00 2.48285971e+01 -2.86312220e+00 | -8.65111135e+00 2.48285971e+01 -2.86312220e+00 2 -2.58966539e+01 -2.55870258e+01 -1.50653440e+01 | -2.58966539e+01 -2.55870258e+01 -1.50653440e+01 3 1.84033634e+01 1.99385099e+01 2.36225137e+01 | 1.84033634e+01 1.99385099e+01 2.36225137e+01 4 1.49680850e+01 -1.67633418e+01 9.60179903e+00 | 1.49680850e+01 -1.67633418e+01 9.60179903e+00 5 -1.18987889e+01 1.06766735e+01 -3.73458163e+01 | -1.18987889e+01 1.06766735e+01 -3.73458163e+01 6 -2.77850916e-01 2.13243734e-01 2.62201063e+00 | -2.77850916e-01 2.13243734e-01 2.62201063e+00 7 1.41289609e+02 -1.18065630e+02 -8.41695667e+01 | 1.41289609e+02 -1.18065630e+02 -8.41695667e+01 8 7.80730654e-01 7.29688417e-01 4.90862953e-01 | 7.80730654e-01 7.29688417e-01 4.90862953e-01 9 -7.68762703e+01 -9.29667876e+00 9.73815907e+01 | -7.68762703e+01 -9.29667876e+00 9.73815907e+01 10 7.87976126e+01 1.00596019e+01 -1.00835404e+02 | 7.87976126e+01 1.00596019e+01 -1.00835404e+02 11 -9.03844861e-01 -3.99814879e-01 -3.00339550e-01 | -9.03844861e-01 -3.99814879e-01 -3.00339550e-01 12 1.15265988e+00 -1.69520208e+00 1.34436650e+00 | 1.15265988e+00 -1.69520208e+00 1.34436650e+00 13 6.35750177e-01 -1.19421532e+00 -1.50386566e-01 | 6.35750177e-01 -1.19421532e+00 -1.50386566e-01 14 -5.93889725e+00 5.66902561e-01 -1.22759133e+00 | -5.93889725e+00 5.66902561e-01 -1.22759133e+00 15 4.18321057e+00 5.02868172e+00 2.84625631e+00 | 4.18321057e+00 5.02868172e+00 2.84625631e+00 16 -2.70482002e+00 -5.65007229e+00 -1.18238356e+01 | -2.70482002e+00 -5.65007229e+00 -1.18238356e+01 17 1.88032125e+01 -3.39844351e+01 -2.17302189e+01 | 1.88032125e+01 -3.39844351e+01 -2.17302189e+01 18 6.32182956e-01 -7.12976887e-01 6.74881975e-01 | 6.32182956e-01 -7.12976887e-01 6.74881975e-01 19 -4.55249944e+00 4.94862562e+00 -3.59423205e+00 | -4.55249944e+00 4.94862562e+00 -3.59423205e+00 20 -8.63277441e-02 7.13238440e-01 -1.65112934e-02 | -8.63277441e-02 7.13238440e-01 -1.65112934e-02 21 -1.36803690e+01 -8.22972665e+00 1.13363104e+01 | -1.36803690e+01 -8.22972665e+00 1.13363104e+01 22 -1.56009726e+01 3.84528125e+01 3.48141061e+01 | -1.56009726e+01 3.84528125e+01 3.48141061e+01 23 -1.23867600e-01 -1.78289713e-01 -4.67142733e-01 | -1.23867600e-01 -1.78289713e-01 -4.67142733e-01 24 6.91029612e+00 3.88185205e+00 -8.11647129e+00 | 6.91029612e+00 3.88185205e+00 -8.11647129e+00 25 2.44620677e+00 -1.54462251e+01 -1.66332597e+01 | 2.44620677e+00 -1.54462251e+01 -1.66332597e+01 26 -6.91530682e+00 -1.46320813e+01 -2.60165051e+01 | -6.91530682e+00 -1.46320813e+01 -2.60165051e+01 27 1.49212964e+01 1.72549454e+01 2.28570368e+01 | 1.49212964e+01 1.72549454e+01 2.28570368e+01 28 -3.38786959e+00 -1.05317311e+00 -3.49151137e+00 | -3.38786959e+00 -1.05317311e+00 -3.49151137e+00 29 2.02792718e+01 -1.86398943e+01 -1.67658493e+01 | 2.02792718e+01 -1.86398943e+01 -1.67658493e+01 30 7.10725142e+00 1.72222517e+01 1.39914354e+01 | 7.10725142e+00 1.72222517e+01 1.39914354e+01 31 8.66267812e-02 -7.56383060e-01 -5.76166783e-02 | 8.66267812e-02 -7.56383060e-01 -5.76166783e-02 32 -1.59411710e-01 -1.62374285e-01 -1.53123801e+00 | -1.59411710e-01 -1.62374285e-01 -1.53123801e+00 33 -1.65742501e+02 -1.84093983e+02 5.96042936e+01 | -1.65742501e+02 -1.84093983e+02 5.96042936e+01 34 1.63776094e+02 1.83190928e+02 -5.84559465e+01 | 1.63776094e+02 1.83190928e+02 -5.84559465e+01 35 -1.72725541e+01 -1.70772506e+01 1.34656751e+01 | -1.72725541e+01 -1.70772506e+01 1.34656751e+01 36 -1.96131235e+00 -6.87385082e-01 -2.57133105e+00 | -1.96131235e+00 -6.87385082e-01 -2.57133105e+00 37 1.22572389e+00 -7.89171517e+00 6.43922389e+00 | 1.22572389e+00 -7.89171517e+00 6.43922389e+00 38 9.62618106e-01 -7.45611798e-02 -1.06751891e+00 | 9.62618106e-01 -7.45611798e-02 -1.06751891e+00 39 -4.71823242e+01 -1.25411224e+01 2.51474907e+01 | -4.71823242e+01 -1.25411224e+01 2.51474907e+01 40 8.92117172e+00 -1.28283309e+01 3.89367461e+01 | 8.92117172e+00 -1.28283309e+01 3.89367461e+01 41 3.12536075e-01 2.85651985e-01 1.90994974e-01 | 3.12536075e-01 2.85651985e-01 1.90994974e-01 42 -1.74237586e+00 6.63520377e-01 -4.41405539e-01 | -1.74237586e+00 6.63520377e-01 -4.41405539e-01 43 -2.76603134e-02 7.42433944e-01 7.55500393e-01 | -2.76603134e-02 7.42433944e-01 7.55500393e-01 44 -1.49084652e+00 -1.28218929e+00 -1.48593440e+00 | -1.49084652e+00 -1.28218929e+00 -1.48593440e+00 45 1.22144246e+00 1.84435835e+00 9.65623576e-01 | 1.22144246e+00 1.84435835e+00 9.65623576e-01 46 -1.76008120e-02 8.67537307e+00 -6.06551560e+00 | -1.76008120e-02 8.67537307e+00 -6.06551560e+00 47 -1.01596062e+00 -5.29415638e-01 1.15053880e+00 | -1.01596062e+00 -5.29415638e-01 1.15053880e+00 48 -1.40070067e+02 1.18491884e+02 8.36222778e+01 | -1.40070067e+02 1.18491884e+02 8.36222778e+01 49 7.93383447e+01 -5.34793731e+01 -4.51393080e+01 | 7.93383447e+01 -5.34793731e+01 -4.51393080e+01 50 -1.02501494e+01 -1.36024941e+01 -2.96309993e+00 | -1.02501494e+01 -1.36024941e+01 -2.96309993e+00 51 1.15484553e+01 1.30161419e+01 3.32108936e+00 | 1.15484553e+01 1.30161419e+01 3.32108936e+00 52 4.70437119e+01 1.32645805e+01 -2.55208726e+01 | 4.70437119e+01 1.32645805e+01 -2.55208726e+01 53 -1.77305133e+01 -1.62890844e+01 2.89377794e+01 | -1.77305133e+01 -1.62890844e+01 2.89377794e+01 54 -7.85054629e+01 5.27194395e+01 4.50984900e+01 | -7.85054629e+01 5.27194395e+01 4.50984900e+01 55 -4.10399651e-01 -9.67669151e-01 -9.60466577e-01 | -4.10399651e-01 -9.67669151e-01 -9.60466577e-01 56 1.77992478e+01 1.68955795e+01 -1.47567238e+01 | 1.77992478e+01 1.68955795e+01 -1.47567238e+01 57 -8.51852453e+00 -9.07488149e+00 1.09299233e+01 | -8.51852453e+00 -9.07488149e+00 1.09299233e+01 58 -7.62719964e+00 3.00623207e+01 1.14733786e+01 | -7.62719964e+00 3.00623207e+01 1.14733786e+01 59 -4.77253147e-01 -2.49089880e-01 -2.70554151e-01 | -4.77253147e-01 -2.49089880e-01 -2.70554151e-01 60 2.10627380e+00 1.74379900e+00 -1.37805160e+00 | 2.10627380e+00 1.74379900e+00 -1.37805160e+00 61 -5.26732937e-01 -5.75602531e-01 -6.20508363e-01 | -5.26732937e-01 -5.75602531e-01 -6.20508363e-01 62 1.06614103e+01 -1.68977639e+01 -3.84802772e+01 | 1.06614103e+01 -1.68977639e+01 -3.84802772e+01 63 7.06829499e+00 3.23809410e+01 8.18466827e+00 | 7.06829499e+00 3.23809410e+01 8.18466827e+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 = [22, 8, 39, 23, 24, 36, 49, 47, 1, 34, 45, 44, 60, 50, 57, 26, 56, 55, 43, 30, 28, 53, 0, 3, 4, 31, 15, 52, 20, 32, 19, 25, 29, 38, 9, 46, 5, 54, 33, 2, 59, 48, 63, 18, 11, 10, 35, 7, 41, 6, 13, 58, 27, 21, 37, 17, 16, 14, 51, 40, 12, 62, 61, 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)) = 359.294439122 V(r_1,...,r_N) = 359.294439122 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.19085111e+00 -5.75664654e+00 -4.17385099e+00 | -1.19085111e+00 -5.75664654e+00 -4.17385099e+00 1 -1.13102194e+01 -5.42360176e+00 -4.60768782e+01 | -1.13102194e+01 -5.42360176e+00 -4.60768782e+01 2 -5.37091515e+01 -9.07170846e+01 -2.90411772e+01 | -5.37091515e+01 -9.07170846e+01 -2.90411772e+01 3 -5.60096466e+01 -8.68095520e+00 9.17836255e+01 | -5.60096466e+01 -8.68095520e+00 9.17836255e+01 4 3.28643880e+01 -2.54344057e+01 1.85332737e+01 | 3.28643880e+01 -2.54344057e+01 1.85332737e+01 5 -3.25965624e+00 6.01115734e+00 -4.80168021e+01 | -3.25965624e+00 6.01115734e+00 -4.80168021e+01 6 -4.90877760e+01 -6.50406311e+00 -2.68745296e+00 | -4.90877760e+01 -6.50406311e+00 -2.68745296e+00 7 3.08839273e+01 4.38140171e+01 3.56452026e+01 | 3.08839273e+01 4.38140171e+01 3.56452026e+01 8 -5.14127910e-01 7.86890755e-01 1.05822661e+00 | -5.14127910e-01 7.86890755e-01 1.05822661e+00 9 2.34720535e+01 -5.20409195e+01 -3.47481022e+01 | 2.34720535e+01 -5.20409195e+01 -3.47481022e+01 10 -1.32498191e+02 -1.45688498e+02 -6.35757165e+01 | -1.32498191e+02 -1.45688498e+02 -6.35757165e+01 11 1.32213125e+02 1.45823774e+02 6.36825001e+01 | 1.32213125e+02 1.45823774e+02 6.36825001e+01 12 -1.68600622e+00 -1.01055906e+00 -8.26146526e-01 | -1.68600622e+00 -1.01055906e+00 -8.26146526e-01 13 1.18136516e+00 1.39769840e+00 1.98040666e+00 | 1.18136516e+00 1.39769840e+00 1.98040666e+00 14 -5.21892169e-01 4.41182566e+01 6.71042695e+01 | -5.21892169e-01 4.41182566e+01 6.71042695e+01 15 -6.00795188e+01 2.86035622e+01 -1.96827954e+02 | -6.00795188e+01 2.86035622e+01 -1.96827954e+02 16 -7.51240394e-01 -9.66353731e-01 -1.60841561e-01 | -7.51240394e-01 -9.66353731e-01 -1.60841561e-01 17 -3.30871440e+01 3.27894692e+01 -3.50421484e+01 | -3.30871440e+01 3.27894692e+01 -3.50421484e+01 18 2.01194905e+00 4.17618996e-01 1.29731054e+00 | 2.01194905e+00 4.17618996e-01 1.29731054e+00 19 -1.32165948e-01 -1.26301597e+00 6.32184246e-01 | -1.32165948e-01 -1.26301597e+00 6.32184246e-01 20 3.69290792e+01 -3.39185836e+01 3.33136714e+01 | 3.69290792e+01 -3.39185836e+01 3.33136714e+01 21 -4.19123568e+00 -1.49916905e+00 2.40716640e+00 | -4.19123568e+00 -1.49916905e+00 2.40716640e+00 22 -2.60955443e+00 2.18714351e+00 3.35368135e+00 | -2.60955443e+00 2.18714351e+00 3.35368135e+00 23 -2.51585997e+01 3.46821478e+01 -2.98335750e+01 | -2.51585997e+01 3.46821478e+01 -2.98335750e+01 24 8.35077689e+01 1.07112145e+02 -9.59194231e+01 | 8.35077689e+01 1.07112145e+02 -9.59194231e+01 25 1.68386420e+00 -1.10574142e+01 -6.33380946e-01 | 1.68386420e+00 -1.10574142e+01 -6.33380946e-01 26 3.66760446e+00 4.30416039e+00 -4.61164229e+00 | 3.66760446e+00 4.30416039e+00 -4.61164229e+00 27 1.62643540e+00 9.22822911e-01 1.90507947e+00 | 1.62643540e+00 9.22822911e-01 1.90507947e+00 28 -3.74705675e-01 1.01859750e+00 -1.72905568e-01 | -3.74705675e-01 1.01859750e+00 -1.72905568e-01 29 4.17500639e+00 -1.73118497e+00 -5.26399172e+00 | 4.17500639e+00 -1.73118497e+00 -5.26399172e+00 30 -2.46094025e+00 7.07184962e+00 2.79746452e+00 | -2.46094025e+00 7.07184962e+00 2.79746452e+00 31 -4.78431859e-03 -6.75758660e-01 7.78366128e-02 | -4.78431859e-03 -6.75758660e-01 7.78366128e-02 32 -1.23378192e+02 -1.10654900e+02 -1.28988508e+02 | -1.23378192e+02 -1.10654900e+02 -1.28988508e+02 33 1.10190321e+02 1.20710705e+02 1.14922729e+02 | 1.10190321e+02 1.20710705e+02 1.14922729e+02 34 -2.40119352e+01 1.72218620e+01 1.59262203e+01 | -2.40119352e+01 1.72218620e+01 1.59262203e+01 35 1.68841069e+01 -8.13322134e+00 -2.08366909e+01 | 1.68841069e+01 -8.13322134e+00 -2.08366909e+01 36 1.38519985e+01 -8.83153939e+00 1.30413212e+01 | 1.38519985e+01 -8.83153939e+00 1.30413212e+01 37 -1.35238176e+01 -1.50426534e+01 1.08638840e+01 | -1.35238176e+01 -1.50426534e+01 1.08638840e+01 38 -1.65895300e+00 -7.82564861e-01 -2.47112062e+00 | -1.65895300e+00 -7.82564861e-01 -2.47112062e+00 39 2.35659739e+00 6.89459638e-01 1.50340567e+00 | 2.35659739e+00 6.89459638e-01 1.50340567e+00 40 -4.05097008e+01 -8.92021227e+01 -5.72241291e+01 | -4.05097008e+01 -8.92021227e+01 -5.72241291e+01 41 7.68719631e+01 4.75266855e+01 6.79619367e+01 | 7.68719631e+01 4.75266855e+01 6.79619367e+01 42 7.22611517e+01 -4.38287988e+01 1.90386341e+02 | 7.22611517e+01 -4.38287988e+01 1.90386341e+02 43 4.84160189e+01 -3.40284369e+01 -5.73549715e+01 | 4.84160189e+01 -3.40284369e+01 -5.73549715e+01 44 -1.94896197e+01 -1.60632021e+01 3.09397403e+00 | -1.94896197e+01 -1.60632021e+01 3.09397403e+00 45 1.93163799e+01 1.65218059e+01 -3.27237020e+00 | 1.93163799e+01 1.65218059e+01 -3.27237020e+00 46 3.76410657e+00 3.50157130e+01 8.05646574e+00 | 3.76410657e+00 3.50157130e+01 8.05646574e+00 47 -8.30746038e+01 -2.24412563e+01 3.44253494e+01 | -8.30746038e+01 -2.24412563e+01 3.44253494e+01 48 -5.02654647e-01 -8.52386111e-01 -1.25270318e+00 | -5.02654647e-01 -8.52386111e-01 -1.25270318e+00 49 3.41767439e+00 -3.21964061e+00 -3.16938397e+00 | 3.41767439e+00 -3.21964061e+00 -3.16938397e+00 50 2.54416066e+01 -3.54800276e+01 3.01459100e+01 | 2.54416066e+01 -3.54800276e+01 3.01459100e+01 51 -1.82776429e+00 3.07321319e-01 6.19099324e-02 | -1.82776429e+00 3.07321319e-01 6.19099324e-02 52 -1.73032272e+01 7.81338786e+00 2.06709474e+01 | -1.73032272e+01 7.81338786e+00 2.06709474e+01 53 8.71765387e-01 1.11170234e+00 -4.22458382e-01 | 8.71765387e-01 1.11170234e+00 -4.22458382e-01 54 -7.53957579e+01 -1.12455520e+02 -1.22369655e+02 | -7.53957579e+01 -1.12455520e+02 -1.22369655e+02 55 7.44471917e+01 1.16069703e+02 1.25804974e+02 | 7.44471917e+01 1.16069703e+02 1.25804974e+02 56 -1.05370007e+01 1.40993105e+01 7.45686407e+00 | -1.05370007e+01 1.40993105e+01 7.45686407e+00 57 1.73697119e+01 -3.94759221e+01 -1.14349285e+01 | 1.73697119e+01 -3.94759221e+01 -1.14349285e+01 58 -5.74665132e+00 1.16390267e-02 2.99268770e+00 | -5.74665132e+00 1.16390267e-02 2.99268770e+00 59 -8.09037803e-01 4.23957362e-01 1.40689863e+00 | -8.09037803e-01 4.23957362e-01 1.40689863e+00 60 3.33871866e+01 5.69895225e+01 2.20656635e+01 | 3.33871866e+01 5.69895225e+01 2.20656635e+01 61 -1.05736203e+00 -8.76131443e-02 -1.28963407e+00 | -1.05736203e+00 -8.76131443e-02 -1.28963407e+00 62 -5.47925515e+01 -2.39043320e+01 -1.17843054e+02 | -5.47925515e+01 -2.39043320e+01 -1.17843054e+02 63 3.91918902e+01 6.12782654e+01 1.29182214e+02 | 3.91918902e+01 6.12782654e+01 1.29182214e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [12, 46, 8, 32, 36, 61, 54, 11, 2, 28, 33, 7, 0, 52, 18, 48, 29, 44, 14, 35, 25, 58, 57, 39, 40, 20, 34, 42, 9, 16, 47, 37, 3, 10, 26, 19, 4, 31, 62, 23, 24, 51, 27, 49, 17, 53, 1, 30, 15, 43, 56, 41, 13, 45, 6, 59, 50, 22, 21, 55, 63, 5, 38, 60] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 149.971175365 V(r_1,...,r_N) = 149.971175365 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.21489587e+00 -4.26929301e+00 -2.09215056e+00 | -3.21489587e+00 -4.26929301e+00 -2.09215056e+00 1 -8.56078893e+00 -1.17066696e+01 9.73721622e+00 | -8.56078893e+00 -1.17066696e+01 9.73721622e+00 2 1.13702524e+01 1.36786743e+01 -1.20634499e+01 | 1.13702524e+01 1.36786743e+01 -1.20634499e+01 3 -8.76272743e-02 -1.90929127e+00 -5.18322760e+00 | -8.76272743e-02 -1.90929127e+00 -5.18322760e+00 4 -2.61748524e+00 -2.34689219e+00 -1.22605637e+00 | -2.61748524e+00 -2.34689219e+00 -1.22605637e+00 5 -6.37320301e+00 -1.10119585e+00 -6.29823952e+00 | -6.37320301e+00 -1.10119585e+00 -6.29823952e+00 6 -3.10599990e+00 3.20079052e-01 2.53925562e+00 | -3.10599990e+00 3.20079052e-01 2.53925562e+00 7 1.35586869e+01 -1.23160244e+01 -8.64123488e+00 | 1.35586869e+01 -1.23160244e+01 -8.64123488e+00 8 -8.44812032e-01 -5.23389196e-01 -1.09278555e+00 | -8.44812032e-01 -5.23389196e-01 -1.09278555e+00 9 -9.25144911e+00 1.52531471e+01 -5.92778414e+00 | -9.25144911e+00 1.52531471e+01 -5.92778414e+00 10 -8.58286565e-01 4.15711160e-01 -3.67366962e+00 | -8.58286565e-01 4.15711160e-01 -3.67366962e+00 11 8.55049121e+00 -5.82765139e+00 -5.59176894e+00 | 8.55049121e+00 -5.82765139e+00 -5.59176894e+00 12 1.08014319e+01 -1.75211195e+01 6.73519251e+00 | 1.08014319e+01 -1.75211195e+01 6.73519251e+00 13 1.45710894e+00 -2.35599879e+00 -9.56826304e-01 | 1.45710894e+00 -2.35599879e+00 -9.56826304e-01 14 2.59367915e+00 9.83945136e+00 -5.13524057e-01 | 2.59367915e+00 9.83945136e+00 -5.13524057e-01 15 -2.16708309e+01 -1.25974774e+01 1.20208876e+01 | -2.16708309e+01 -1.25974774e+01 1.20208876e+01 16 -1.12255354e+00 -1.98369808e+00 -2.14180391e+00 | -1.12255354e+00 -1.98369808e+00 -2.14180391e+00 17 1.05029716e+00 -2.66294579e-01 -2.02467512e+00 | 1.05029716e+00 -2.66294579e-01 -2.02467512e+00 18 -4.56520925e-01 1.11870679e+00 -1.32723574e+00 | -4.56520925e-01 1.11870679e+00 -1.32723574e+00 19 3.12121837e-01 1.65447896e+00 6.73234236e-02 | 3.12121837e-01 1.65447896e+00 6.73234236e-02 20 -3.87739262e+01 -7.39615068e+01 -5.15062566e+01 | -3.87739262e+01 -7.39615068e+01 -5.15062566e+01 21 5.01657350e+01 5.02413822e+01 3.01184734e+01 | 5.01657350e+01 5.02413822e+01 3.01184734e+01 22 -1.02816854e+01 -1.05253015e+01 -1.06276565e+00 | -1.02816854e+01 -1.05253015e+01 -1.06276565e+00 23 7.67659445e+00 1.32558059e+01 3.99889823e+00 | 7.67659445e+00 1.32558059e+01 3.99889823e+00 24 9.49786921e-01 4.09890386e+00 -1.62334153e+00 | 9.49786921e-01 4.09890386e+00 -1.62334153e+00 25 2.23919405e+00 -7.08318450e+00 -3.77982644e+00 | 2.23919405e+00 -7.08318450e+00 -3.77982644e+00 26 9.31965386e-02 1.91897510e+00 -3.13582208e+00 | 9.31965386e-02 1.91897510e+00 -3.13582208e+00 27 1.27418079e+00 8.07944609e-01 8.91432143e-01 | 1.27418079e+00 8.07944609e-01 8.91432143e-01 28 1.61026290e+01 1.83668382e+01 -1.13483851e+01 | 1.61026290e+01 1.83668382e+01 -1.13483851e+01 29 2.66240134e+00 1.15371360e+00 -7.04802025e-01 | 2.66240134e+00 1.15371360e+00 -7.04802025e-01 30 -2.62511309e+01 -6.38116237e+00 -8.67753616e+00 | -2.62511309e+01 -6.38116237e+00 -8.67753616e+00 31 -1.28964943e+00 3.44278416e+01 -2.33925421e+01 | -1.28964943e+00 3.44278416e+01 -2.33925421e+01 32 5.36307751e-02 4.90743085e-02 -1.84966558e-01 | 5.36307751e-02 4.90743085e-02 -1.84966558e-01 33 -7.86133834e+00 3.16526781e+00 -3.45553185e+00 | -7.86133834e+00 3.16526781e+00 -3.45553185e+00 34 2.01505327e+00 2.06329110e+00 -4.52693378e+00 | 2.01505327e+00 2.06329110e+00 -4.52693378e+00 35 -6.79531999e+00 1.26455464e+01 -3.37175519e+00 | -6.79531999e+00 1.26455464e+01 -3.37175519e+00 36 -9.78720609e+00 -1.97471054e+01 -3.65709286e+00 | -9.78720609e+00 -1.97471054e+01 -3.65709286e+00 37 9.92135370e+00 1.01944934e+01 1.68077129e+01 | 9.92135370e+00 1.01944934e+01 1.68077129e+01 38 -4.25559917e+00 -2.09474304e+00 -1.58458806e+00 | -4.25559917e+00 -2.09474304e+00 -1.58458806e+00 39 7.10448799e-01 -4.99959279e+00 1.19310946e+01 | 7.10448799e-01 -4.99959279e+00 1.19310946e+01 40 6.46568343e+00 -9.21552348e+00 1.53098218e+01 | 6.46568343e+00 -9.21552348e+00 1.53098218e+01 41 -2.33453380e+01 -1.61087848e+00 -3.20384768e+01 | -2.33453380e+01 -1.61087848e+00 -3.20384768e+01 42 -7.84927306e-01 -2.29168462e+00 1.65767548e+00 | -7.84927306e-01 -2.29168462e+00 1.65767548e+00 43 1.20686949e+01 -6.90037787e+00 -9.51043871e+00 | 1.20686949e+01 -6.90037787e+00 -9.51043871e+00 44 2.42184512e+01 -8.95458784e-01 3.08209046e+01 | 2.42184512e+01 -8.95458784e-01 3.08209046e+01 45 1.06873097e+00 9.18247080e-01 1.20552867e+00 | 1.06873097e+00 9.18247080e-01 1.20552867e+00 46 1.04015204e+01 -9.14352021e+00 -2.46172537e+00 | 1.04015204e+01 -9.14352021e+00 -2.46172537e+00 47 -9.28134050e-02 -1.33453637e-01 2.39228120e+00 | -9.28134050e-02 -1.33453637e-01 2.39228120e+00 48 -1.45669611e+01 1.24182455e+01 8.65254369e+00 | -1.45669611e+01 1.24182455e+01 8.65254369e+00 49 -7.37997793e-01 6.88606739e+00 -1.04997922e+01 | -7.37997793e-01 6.88606739e+00 -1.04997922e+01 50 -8.40681173e+00 2.29047673e+01 2.03351608e+01 | -8.40681173e+00 2.29047673e+01 2.03351608e+01 51 -2.74504106e+00 1.36042774e+00 -3.72822392e+00 | -2.74504106e+00 1.36042774e+00 -3.72822392e+00 52 2.60918483e+00 -7.69491250e-01 4.12102422e+00 | 2.60918483e+00 -7.69491250e-01 4.12102422e+00 53 -6.04993335e-01 -2.49839826e+00 9.27732112e-01 | -6.04993335e-01 -2.49839826e+00 9.27732112e-01 54 -2.19172473e+00 -2.17784956e+00 8.26057834e-01 | -2.19172473e+00 -2.17784956e+00 8.26057834e-01 55 1.44555410e+00 3.11032779e+00 -6.00693089e-01 | 1.44555410e+00 3.11032779e+00 -6.00693089e-01 56 -1.87801440e+01 -6.30548244e+00 -6.73010905e+00 | -1.87801440e+01 -6.30548244e+00 -6.73010905e+00 57 1.07609064e+01 1.08128888e+01 9.49521469e+00 | 1.07609064e+01 1.08128888e+01 9.49521469e+00 58 2.53574713e+01 -1.99955506e+01 3.77092830e+01 | 2.53574713e+01 -1.99955506e+01 3.77092830e+01 59 4.92448824e-03 -1.32500305e-01 1.92231204e-01 | 4.92448824e-03 -1.32500305e-01 1.92231204e-01 60 -1.08817844e+01 1.49696021e+00 9.36974922e+00 | -1.08817844e+01 1.49696021e+00 9.36974922e+00 61 4.63577567e+00 5.39826810e+00 5.08163520e+00 | 4.63577567e+00 5.39826810e+00 5.08163520e+00 62 2.58112106e+00 1.31670677e+00 2.79636758e+00 | 2.58112106e+00 1.31670677e+00 2.79636758e+00 63 1.42255290e+00 2.95527722e-01 5.95339500e-01 | 1.42255290e+00 2.95527722e-01 5.95339500e-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 = [19, 32, 15, 35, 47, 26, 17, 49, 50, 52, 63, 29, 42, 43, 34, 2, 38, 6, 37, 0, 36, 41, 57, 53, 60, 59, 5, 39, 33, 11, 51, 61, 1, 28, 14, 3, 20, 18, 16, 27, 44, 21, 12, 13, 40, 48, 55, 4, 45, 7, 8, 30, 9, 23, 62, 46, 58, 22, 56, 25, 24, 31, 54, 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)) = 706.148021405 V(r_1,...,r_N) = 706.148021405 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.76970398e+00 -1.88864594e+00 -1.65375869e+00 | -1.76970398e+00 -1.88864594e+00 -1.65375869e+00 1 -4.08427890e-01 -4.82367336e+01 1.94037120e+01 | -4.08427890e-01 -4.82367336e+01 1.94037120e+01 2 1.35437114e+01 4.70310678e+01 -2.51491330e+01 | 1.35437114e+01 4.70310678e+01 -2.51491330e+01 3 -9.87569213e+01 1.25028702e+02 -7.36796967e+01 | -9.87569213e+01 1.25028702e+02 -7.36796967e+01 4 -5.02054662e+00 -2.89582575e+00 -4.06846760e+00 | -5.02054662e+00 -2.89582575e+00 -4.06846760e+00 5 -3.17246552e+01 3.27212190e+01 -1.94113152e+01 | -3.17246552e+01 3.27212190e+01 -1.94113152e+01 6 -9.45389302e+00 6.01242584e+00 1.16642269e+01 | -9.45389302e+00 6.01242584e+00 1.16642269e+01 7 -1.02300152e+02 4.18098655e+01 -2.36687709e+01 | -1.02300152e+02 4.18098655e+01 -2.36687709e+01 8 -3.73985792e+01 -3.11697973e+01 -1.73405828e+01 | -3.73985792e+01 -3.11697973e+01 -1.73405828e+01 9 1.44338402e+01 5.47265949e+01 -1.11054198e-02 | 1.44338402e+01 5.47265949e+01 -1.11054198e-02 10 -7.57579764e+01 -1.56761620e+02 -1.12811386e+02 | -7.57579764e+01 -1.56761620e+02 -1.12811386e+02 11 1.46990204e+02 9.07246344e+01 4.14035981e+01 | 1.46990204e+02 9.07246344e+01 4.14035981e+01 12 1.97460224e+01 -2.09727967e+01 2.12143905e+01 | 1.97460224e+01 -2.09727967e+01 2.12143905e+01 13 -4.58727973e-01 3.23730272e+00 1.39011117e+00 | -4.58727973e-01 3.23730272e+00 1.39011117e+00 14 1.04430883e+02 -1.22095054e+02 6.77721952e+01 | 1.04430883e+02 -1.22095054e+02 6.77721952e+01 15 1.58343196e+00 -3.01740953e+00 -2.34023336e-01 | 1.58343196e+00 -3.01740953e+00 -2.34023336e-01 16 3.58896777e-01 -1.25385976e+00 1.04568340e+00 | 3.58896777e-01 -1.25385976e+00 1.04568340e+00 17 -7.81871809e-01 -5.37202170e+00 2.58577095e+00 | -7.81871809e-01 -5.37202170e+00 2.58577095e+00 18 4.25171443e+00 2.10901182e+00 -2.34818235e+00 | 4.25171443e+00 2.10901182e+00 -2.34818235e+00 19 -1.09277867e+02 1.53026364e+02 -6.01023496e+01 | -1.09277867e+02 1.53026364e+02 -6.01023496e+01 20 2.22670974e+01 2.32487921e+01 -1.88691718e+01 | 2.22670974e+01 2.32487921e+01 -1.88691718e+01 21 4.76976518e+01 3.35118892e+02 -1.10504265e+02 | 4.76976518e+01 3.35118892e+02 -1.10504265e+02 22 -6.79621771e+01 -7.37475990e+01 -3.76264577e+01 | -6.79621771e+01 -7.37475990e+01 -3.76264577e+01 23 6.90588624e+01 7.45131849e+01 4.06119132e+01 | 6.90588624e+01 7.45131849e+01 4.06119132e+01 24 -4.29801623e+00 -4.77379417e+00 -4.59789966e+00 | -4.29801623e+00 -4.77379417e+00 -4.59789966e+00 25 4.91787134e+01 -8.65197634e+01 -2.09453888e+01 | 4.91787134e+01 -8.65197634e+01 -2.09453888e+01 26 -2.83306441e+01 -9.75080319e+00 -6.28032612e+00 | -2.83306441e+01 -9.75080319e+00 -6.28032612e+00 27 2.55921597e+01 1.09566379e+01 8.13470887e+00 | 2.55921597e+01 1.09566379e+01 8.13470887e+00 28 -7.15648429e+01 6.89940603e+01 7.61377344e+01 | -7.15648429e+01 6.89940603e+01 7.61377344e+01 29 1.26565319e+02 -3.15402767e+01 -1.21515632e+02 | 1.26565319e+02 -3.15402767e+01 -1.21515632e+02 30 4.84376132e+01 -8.19161756e+01 6.97245553e+01 | 4.84376132e+01 -8.19161756e+01 6.97245553e+01 31 2.44779010e+01 1.52972755e+01 1.79411727e+01 | 2.44779010e+01 1.52972755e+01 1.79411727e+01 32 -8.69072420e-01 5.26070844e-01 -2.07815172e+00 | -8.69072420e-01 5.26070844e-01 -2.07815172e+00 33 -3.60826760e+01 4.70665668e+01 -2.84493939e+01 | -3.60826760e+01 4.70665668e+01 -2.84493939e+01 34 9.37797748e+01 -6.36852093e+01 4.12704716e+01 | 9.37797748e+01 -6.36852093e+01 4.12704716e+01 35 -1.72842508e+01 1.61003723e+01 -4.97115133e+00 | -1.72842508e+01 1.61003723e+01 -4.97115133e+00 36 8.83394836e+00 -8.22215702e+01 -1.17855227e+01 | 8.83394836e+00 -8.22215702e+01 -1.17855227e+01 37 2.42817952e+01 2.29376744e+01 4.36387706e+01 | 2.42817952e+01 2.29376744e+01 4.36387706e+01 38 -5.83859869e+00 -3.18322763e+00 2.86219190e+00 | -5.83859869e+00 -3.18322763e+00 2.86219190e+00 39 -2.06300704e+02 -2.01588021e+02 1.03452286e+02 | -2.06300704e+02 -2.01588021e+02 1.03452286e+02 40 3.14248348e+01 -2.63782148e+01 2.56967752e+01 | 3.14248348e+01 -2.63782148e+01 2.56967752e+01 41 -5.40249863e+01 7.18370884e+01 -5.85373466e+01 | -5.40249863e+01 7.18370884e+01 -5.85373466e+01 42 -6.63565676e+00 -1.77757230e+01 -4.49249187e+01 | -6.63565676e+00 -1.77757230e+01 -4.49249187e+01 43 2.61964643e+01 3.43311196e+01 1.99276248e+01 | 2.61964643e+01 3.43311196e+01 1.99276248e+01 44 4.65123142e+01 -1.02439421e+02 6.59670777e+01 | 4.65123142e+01 -1.02439421e+02 6.59670777e+01 45 -6.39606018e-01 -2.44176407e-01 1.75727911e-01 | -6.39606018e-01 -2.44176407e-01 1.75727911e-01 46 1.90538722e+00 -1.36743434e+00 2.53097072e+01 | 1.90538722e+00 -1.36743434e+00 2.53097072e+01 47 -4.00200657e+01 -9.45397932e+01 2.91667617e+01 | -4.00200657e+01 -9.45397932e+01 2.91667617e+01 48 -1.05283145e+02 -1.32331836e+02 -1.41009983e+02 | -1.05283145e+02 -1.32331836e+02 -1.41009983e+02 49 1.23519020e+02 1.29164492e+02 1.27415722e+02 | 1.23519020e+02 1.29164492e+02 1.27415722e+02 50 -1.40205289e+01 -2.75890544e+01 -3.40549326e+01 | -1.40205289e+01 -2.75890544e+01 -3.40549326e+01 51 -2.41004253e+02 1.11014830e+02 -1.41513468e+02 | -2.41004253e+02 1.11014830e+02 -1.41513468e+02 52 2.05219836e+02 2.05896815e+02 -1.11401887e+02 | 2.05219836e+02 2.05896815e+02 -1.11401887e+02 53 2.27486884e+00 5.89241966e+00 2.91810226e+00 | 2.27486884e+00 5.89241966e+00 2.91810226e+00 54 -1.00129306e+02 -1.26254743e+02 -8.24357864e+01 | -1.00129306e+02 -1.26254743e+02 -8.24357864e+01 55 8.56183657e+01 1.27724438e+02 9.57968125e+01 | 8.56183657e+01 1.27724438e+02 9.57968125e+01 56 -5.58810993e+01 -3.26533284e+02 9.17547273e+01 | -5.58810993e+01 -3.26533284e+02 9.17547273e+01 57 -2.43744127e+01 -3.50721608e+01 2.33918907e+01 | -2.43744127e+01 -3.50721608e+01 2.33918907e+01 58 -1.12985507e+02 5.32748276e+01 8.51834506e+01 | -1.12985507e+02 5.32748276e+01 8.51834506e+01 59 2.69410201e+00 7.35921249e+00 8.73668400e+00 | 2.69410201e+00 7.35921249e+00 8.73668400e+00 60 -1.70450440e+02 -4.72124315e+01 -1.72911873e+01 | -1.70450440e+02 -4.72124315e+01 -1.72911873e+01 61 2.12159768e+02 1.42292130e+02 -1.20697532e+01 | 2.12159768e+02 1.42292130e+02 -1.20697532e+01 62 2.55279717e+02 -8.95956846e+01 1.81227152e+02 | 2.55279717e+02 -8.95956846e+01 1.81227152e+02 63 -1.22490825e+00 -4.99262671e-02 -1.58031407e+00 | -1.22490825e+00 -4.99262671e-02 -1.58031407e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Al Cu Fe Mg Si (Configuration in file "config-AlCuFeMgSi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [15, 33, 4, 11, 2, 7, 42, 5, 45, 30, 50, 3, 55, 54, 20, 0, 60, 32, 25, 58, 14, 31, 52, 40, 47, 18, 39, 57, 28, 41, 9, 21, 17, 1, 37, 61, 51, 34, 46, 26, 23, 29, 6, 49, 63, 8, 38, 24, 59, 43, 10, 36, 22, 53, 13, 12, 56, 27, 19, 48, 16, 35, 62, 44] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 117.16319206 V(r_1,...,r_N) = 117.16319206 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.14918991e+02 -9.43758778e+01 -1.03481608e+02 | -2.14918991e+02 -9.43758778e+01 -1.03481608e+02 1 2.15519197e+02 9.59709387e+01 9.82904898e+01 | 2.15519197e+02 9.59709387e+01 9.82904898e+01 2 -8.94210115e-01 -9.73483120e-01 -9.97868817e-01 | -8.94210115e-01 -9.73483120e-01 -9.97868817e-01 3 7.63758456e+00 -1.19761396e+01 -1.70363043e+01 | 7.63758456e+00 -1.19761396e+01 -1.70363043e+01 4 4.76261714e+00 -4.86678868e+00 6.93431847e-01 | 4.76261714e+00 -4.86678868e+00 6.93431847e-01 5 -2.94492980e+00 -1.30731587e+00 3.52661526e+00 | -2.94492980e+00 -1.30731587e+00 3.52661526e+00 6 -9.18030250e-01 2.84059191e+00 2.86594226e-01 | -9.18030250e-01 2.84059191e+00 2.86594226e-01 7 -2.58556107e+00 -4.99331578e+00 -7.70300327e-01 | -2.58556107e+00 -4.99331578e+00 -7.70300327e-01 8 -1.64978549e+01 -1.06705685e+01 -4.30783756e+00 | -1.64978549e+01 -1.06705685e+01 -4.30783756e+00 9 1.21194763e+01 8.84127334e+00 2.63085497e+00 | 1.21194763e+01 8.84127334e+00 2.63085497e+00 10 -3.07463864e+01 -1.33632528e+01 -6.37520236e-01 | -3.07463864e+01 -1.33632528e+01 -6.37520236e-01 11 2.98096820e+01 1.39217635e+01 3.03406352e+00 | 2.98096820e+01 1.39217635e+01 3.03406352e+00 12 -1.02689955e+01 -3.24343591e+01 -5.61923790e+00 | -1.02689955e+01 -3.24343591e+01 -5.61923790e+00 13 9.17995837e+00 3.28389265e+01 4.37567429e+00 | 9.17995837e+00 3.28389265e+01 4.37567429e+00 14 -2.22033440e+00 5.21298255e+00 -2.80809530e+00 | -2.22033440e+00 5.21298255e+00 -2.80809530e+00 15 -2.75171139e+00 -9.33758783e+00 -2.16305029e+00 | -2.75171139e+00 -9.33758783e+00 -2.16305029e+00 16 -4.51034277e+01 -2.78796064e+01 -3.23878668e+01 | -4.51034277e+01 -2.78796064e+01 -3.23878668e+01 17 5.48542769e+01 1.23697228e+01 1.56281932e+01 | 5.48542769e+01 1.23697228e+01 1.56281932e+01 18 3.88890687e-01 -3.52911556e-01 1.29642730e+00 | 3.88890687e-01 -3.52911556e-01 1.29642730e+00 19 -7.32729585e-01 -1.48276434e-01 -2.19744272e-01 | -7.32729585e-01 -1.48276434e-01 -2.19744272e-01 20 2.11993983e+00 1.28948830e+01 1.61867258e+01 | 2.11993983e+00 1.28948830e+01 1.61867258e+01 21 -2.94471654e+01 3.43961377e+01 -1.58680753e+01 | -2.94471654e+01 3.43961377e+01 -1.58680753e+01 22 -1.06620073e+01 1.48964628e+01 1.61025333e+01 | -1.06620073e+01 1.48964628e+01 1.61025333e+01 23 5.39718598e-01 -6.66870101e-01 -4.16974087e-01 | 5.39718598e-01 -6.66870101e-01 -4.16974087e-01 24 4.16510169e+00 -1.46149044e+00 -1.92931813e+01 | 4.16510169e+00 -1.46149044e+00 -1.92931813e+01 25 5.47992576e+00 -2.69538484e+01 -2.86082782e+01 | 5.47992576e+00 -2.69538484e+01 -2.86082782e+01 26 -1.85803058e+00 -6.91127933e-01 -3.61519345e+00 | -1.85803058e+00 -6.91127933e-01 -3.61519345e+00 27 2.20254684e+00 2.89781458e-02 2.48265383e+00 | 2.20254684e+00 2.89781458e-02 2.48265383e+00 28 -4.89973428e+01 -3.75634322e+01 -9.30083061e+01 | -4.89973428e+01 -3.75634322e+01 -9.30083061e+01 29 5.28554886e+01 3.43114375e+01 9.94818227e+01 | 5.28554886e+01 3.43114375e+01 9.94818227e+01 30 -8.75164183e+00 2.63976050e+01 3.19052216e+01 | -8.75164183e+00 2.63976050e+01 3.19052216e+01 31 5.45243409e+00 7.32410950e+00 5.63520059e+00 | 5.45243409e+00 7.32410950e+00 5.63520059e+00 32 1.43228432e+00 2.02857634e-01 -6.03802364e-01 | 1.43228432e+00 2.02857634e-01 -6.03802364e-01 33 -3.19290116e+01 1.85087651e+01 -3.18986593e+01 | -3.19290116e+01 1.85087651e+01 -3.18986593e+01 34 -3.07025455e+01 -3.39229280e+01 -4.88739230e+01 | -3.07025455e+01 -3.39229280e+01 -4.88739230e+01 35 2.77673423e+01 3.18536337e+01 4.22437624e+01 | 2.77673423e+01 3.18536337e+01 4.22437624e+01 36 2.72408151e+01 -2.23465889e+01 2.48090489e+01 | 2.72408151e+01 -2.23465889e+01 2.48090489e+01 37 3.50613907e+00 2.69723093e+00 6.58162219e+00 | 3.50613907e+00 2.69723093e+00 6.58162219e+00 38 -4.43206187e+01 -2.15159046e+01 -4.30802419e+01 | -4.43206187e+01 -2.15159046e+01 -4.30802419e+01 39 4.45581579e+01 2.11201044e+01 4.44557404e+01 | 4.45581579e+01 2.11201044e+01 4.44557404e+01 40 -4.34754412e+00 -1.80060589e+01 -1.07256765e+01 | -4.34754412e+00 -1.80060589e+01 -1.07256765e+01 41 1.11180390e+01 9.74575329e+00 1.22191702e+01 | 1.11180390e+01 9.74575329e+00 1.22191702e+01 42 -1.03286366e+01 3.00159143e+00 -1.88147264e+01 | -1.03286366e+01 3.00159143e+00 -1.88147264e+01 43 1.94596827e+01 2.06663238e+00 8.68542719e+00 | 1.94596827e+01 2.06663238e+00 8.68542719e+00 44 -4.20792943e+01 -2.58077607e+01 -7.32059147e+01 | -4.20792943e+01 -2.58077607e+01 -7.32059147e+01 45 4.20353137e+01 2.79083900e+01 7.32365316e+01 | 4.20353137e+01 2.79083900e+01 7.32365316e+01 46 -5.00106037e-01 3.35500014e+00 8.61837544e+00 | -5.00106037e-01 3.35500014e+00 8.61837544e+00 47 1.75704210e+00 -1.22918987e+00 -5.80094561e-01 | 1.75704210e+00 -1.22918987e+00 -5.80094561e-01 48 -5.44001121e+00 9.33844216e-01 3.70766429e+00 | -5.44001121e+00 9.33844216e-01 3.70766429e+00 49 -2.24471149e+01 -1.32008402e+01 -1.46235458e+01 | -2.24471149e+01 -1.32008402e+01 -1.46235458e+01 50 2.56515615e+01 9.02108577e+00 1.73463118e+00 | 2.56515615e+01 9.02108577e+00 1.73463118e+00 51 1.25092766e-01 2.44824903e+00 -4.84794173e+00 | 1.25092766e-01 2.44824903e+00 -4.84794173e+00 52 -3.63514651e+00 -3.09356429e+00 4.35527417e+00 | -3.63514651e+00 -3.09356429e+00 4.35527417e+00 53 3.62202998e+00 -2.19487071e+00 1.96066123e+00 | 3.62202998e+00 -2.19487071e+00 1.96066123e+00 54 -7.85082595e+00 4.92316839e+00 4.49719062e+00 | -7.85082595e+00 4.92316839e+00 4.49719062e+00 55 2.02530633e+00 3.38195051e+00 4.33715000e+00 | 2.02530633e+00 3.38195051e+00 4.33715000e+00 56 1.57139741e+01 -3.56095777e+01 1.98862709e+01 | 1.57139741e+01 -3.56095777e+01 1.98862709e+01 57 -1.69471408e-01 5.05585407e+00 3.62251483e+00 | -1.69471408e-01 5.05585407e+00 3.62251483e+00 58 -1.59021714e+00 -1.39180417e+00 -1.33608190e+00 | -1.59021714e+00 -1.39180417e+00 -1.33608190e+00 59 1.03032699e+00 2.46118744e+00 1.65763010e+00 | 1.03032699e+00 2.46118744e+00 1.65763010e+00 60 -6.22042903e+00 2.55585171e-02 4.03918928e+00 | -6.22042903e+00 2.55585171e-02 4.03918928e+00 61 5.45765001e+00 3.77076218e+00 2.95504045e+00 | 5.45765001e+00 3.77076218e+00 2.95504045e+00 62 9.04263493e-01 3.08147478e+00 4.51268071e+00 | 9.04263493e-01 3.08147478e+00 4.51268071e+00 63 1.36846309e+00 5.26433886e-01 1.57972495e-01 | 1.36846309e+00 5.26433886e-01 1.57972495e-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.