!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 Supported species : Ag O Ta random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ag (Configuration in file "config-Ag.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 42, 60, 8, 54, 13, 51, 17, 3, 14, 50, 39, 62, 5, 9, 30, 40, 7, 29, 20, 19, 34, 53, 31, 25, 24, 0, 28, 27, 18, 15, 23, 43, 55, 21, 44, 59, 58, 41, 11, 16, 38, 1, 32, 35, 57, 48, 52, 46, 56, 10, 6, 47, 22, 4, 33, 49, 45, 37, 36, 2, 63, 12, 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)) = 586.4331886580359 V(r_1,...,r_N) = 586.4331886580356 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.97409143e+00 -3.71297719e+00 -5.83132017e+00 | -5.97409143e+00 -3.71297719e+00 -5.83132017e+00 1 -4.83888235e+01 -1.24008750e+02 8.21785003e+01 | -4.83888235e+01 -1.24008750e+02 8.21785003e+01 2 -4.87032861e+00 4.89828205e+01 -1.51358638e+02 | -4.87032861e+00 4.89828205e+01 -1.51358638e+02 3 5.86966017e+01 7.56852587e+01 6.59858877e+01 | 5.86966017e+01 7.56852587e+01 6.59858877e+01 4 3.60064410e+00 -1.62067659e-01 4.39606182e-01 | 3.60064410e+00 -1.62067659e-01 4.39606182e-01 5 -2.49583217e+00 -9.68805504e+01 3.44059453e+01 | -2.49583217e+00 -9.68805504e+01 3.44059453e+01 6 -1.05087445e+00 -1.41650397e+00 -1.39138380e+00 | -1.05087445e+00 -1.41650397e+00 -1.39138380e+00 7 -1.15084934e+02 2.61937955e+02 -1.43211526e+02 | -1.15084934e+02 2.61937955e+02 -1.43211526e+02 8 -7.10245887e+00 -2.55462889e+00 -7.49623001e+00 | -7.10245887e+00 -2.55462889e+00 -7.49623001e+00 9 3.46645390e+00 5.64818410e+00 4.36740470e+00 | 3.46645390e+00 5.64818410e+00 4.36740470e+00 10 3.45874171e-01 3.00893202e-01 -3.35146262e-01 | 3.45874171e-01 3.00893202e-01 -3.35146262e-01 11 1.89944276e+01 -2.47086666e+01 -2.50955513e+01 | 1.89944276e+01 -2.47086666e+01 -2.50955513e+01 12 -2.68532692e+01 -3.48451353e+01 -7.59856279e+00 | -2.68532692e+01 -3.48451353e+01 -7.59856279e+00 13 5.81799625e+01 1.54698798e+01 -1.92470357e+01 | 5.81799625e+01 1.54698798e+01 -1.92470357e+01 14 -3.52246164e+01 8.37045913e+01 -5.11413797e+01 | -3.52246164e+01 8.37045913e+01 -5.11413797e+01 15 3.74499811e+01 1.21129453e+01 1.75837795e+01 | 3.74499811e+01 1.21129453e+01 1.75837795e+01 16 -9.49539600e+00 -1.67884346e+01 -8.30690623e+00 | -9.49539600e+00 -1.67884346e+01 -8.30690623e+00 17 -1.94555485e+01 -1.41090741e+01 3.20056557e+01 | -1.94555485e+01 -1.41090741e+01 3.20056557e+01 18 2.98480740e+01 2.80420863e+01 -2.49488519e+01 | 2.98480740e+01 2.80420863e+01 -2.49488519e+01 19 -1.71714686e+02 1.07559228e+02 -1.15121470e+02 | -1.71714686e+02 1.07559228e+02 -1.15121470e+02 20 -7.79308641e+01 -5.03635270e+01 -4.66529155e+01 | -7.79308641e+01 -5.03635270e+01 -4.66529155e+01 21 7.99617486e+01 5.93061933e+01 4.04906609e+01 | 7.99617486e+01 5.93061933e+01 4.04906609e+01 22 -2.45236610e+01 -1.25741845e+01 -3.59303742e+01 | -2.45236610e+01 -1.25741845e+01 -3.59303742e+01 23 1.76717702e+01 2.09451750e+01 3.34009517e+01 | 1.76717702e+01 2.09451750e+01 3.34009517e+01 24 -3.59648125e+01 -2.78928907e+01 -4.88943805e+01 | -3.59648125e+01 -2.78928907e+01 -4.88943805e+01 25 -2.13234094e+01 9.21270881e+01 -5.84452137e+00 | -2.13234094e+01 9.21270881e+01 -5.84452137e+00 26 1.75052423e-01 1.15434682e-01 -5.67486076e-02 | 1.75052423e-01 1.15434682e-01 -5.67486076e-02 27 -1.05565631e-01 -5.25384971e-01 3.30154467e-01 | -1.05565631e-01 -5.25384971e-01 3.30154467e-01 28 2.93676539e+01 -4.84400223e+01 7.02745091e+01 | 2.93676539e+01 -4.84400223e+01 7.02745091e+01 29 9.00526614e+00 7.58038492e+00 8.32712217e+00 | 9.00526614e+00 7.58038492e+00 8.32712217e+00 30 1.71595841e+02 -1.07652630e+02 1.12820479e+02 | 1.71595841e+02 -1.07652630e+02 1.12820479e+02 31 -8.61317168e+01 3.65387788e+01 -4.80950584e+01 | -8.61317168e+01 3.65387788e+01 -4.80950584e+01 32 -3.04676025e+00 1.41794184e-01 6.67339823e-01 | -3.04676025e+00 1.41794184e-01 6.67339823e-01 33 -4.33434536e+00 -4.66924883e+00 4.78958519e+00 | -4.33434536e+00 -4.66924883e+00 4.78958519e+00 34 9.85852658e+01 -2.66777401e+02 1.25721119e+02 | 9.85852658e+01 -2.66777401e+02 1.25721119e+02 35 -6.72061425e+01 -1.18695133e+02 8.61080762e+01 | -6.72061425e+01 -1.18695133e+02 8.61080762e+01 36 -1.76145883e+00 -8.40724888e-01 -2.92690659e+00 | -1.76145883e+00 -8.40724888e-01 -2.92690659e+00 37 -6.67630745e+00 -8.23188355e+00 1.04044676e+01 | -6.67630745e+00 -8.23188355e+00 1.04044676e+01 38 -3.59075825e+02 -2.26458693e+02 -3.24518428e+02 | -3.59075825e+02 -2.26458693e+02 -3.24518428e+02 39 2.89730187e+02 1.62395178e+02 3.72459616e+02 | 2.89730187e+02 1.62395178e+02 3.72459616e+02 40 -1.11121896e+01 -6.91835558e+00 -4.00836250e+00 | -1.11121896e+01 -6.91835558e+00 -4.00836250e+00 41 -9.38615100e+01 1.75184040e+02 -8.76071234e+01 | -9.38615100e+01 1.75184040e+02 -8.76071234e+01 42 -8.48198909e+01 -7.26711915e+01 -2.81587604e+01 | -8.48198909e+01 -7.26711915e+01 -2.81587604e+01 43 6.50967065e+01 8.25265905e+01 5.04311161e+01 | 6.50967065e+01 8.25265905e+01 5.04311161e+01 44 1.05416428e+02 -1.73908126e+02 8.95436233e+01 | 1.05416428e+02 -1.73908126e+02 8.95436233e+01 45 4.35031378e-01 7.52896642e-01 5.06390759e-01 | 4.35031378e-01 7.52896642e-01 5.06390759e-01 46 4.33308102e+00 6.58958692e+00 -6.30104899e+00 | 4.33308102e+00 6.58958692e+00 -6.30104899e+00 47 4.30633425e+00 2.21882894e+00 3.79333590e+00 | 4.30633425e+00 2.21882894e+00 3.79333590e+00 48 -2.39406992e+00 -4.94443753e+00 -1.66071611e-02 | -2.39406992e+00 -4.94443753e+00 -1.66071611e-02 49 9.85997394e+00 -8.37624744e+00 -1.95329136e+01 | 9.85997394e+00 -8.37624744e+00 -1.95329136e+01 50 -3.11547139e+01 -5.71344915e+01 -5.05082318e+01 | -3.11547139e+01 -5.71344915e+01 -5.05082318e+01 51 4.01371840e+01 5.21695812e+01 5.21208758e+01 | 4.01371840e+01 5.21695812e+01 5.21208758e+01 52 6.63367370e+01 6.30588710e+01 -5.20004134e+01 | 6.63367370e+01 6.30588710e+01 -5.20004134e+01 53 -1.57613054e-01 4.33322818e+00 1.36443446e+00 | -1.57613054e-01 4.33322818e+00 1.36443446e+00 54 -9.93279166e+00 1.06277969e+01 2.36313663e+01 | -9.93279166e+00 1.06277969e+01 2.36313663e+01 55 3.04354202e-01 -2.10795369e-01 -5.51550396e-01 | 3.04354202e-01 -2.10795369e-01 -5.51550396e-01 56 8.62070317e+01 1.25154099e+02 -6.11147060e+01 | 8.62070317e+01 1.25154099e+02 -6.11147060e+01 57 8.41701651e+01 -1.44811986e+02 -1.66630568e+02 | 8.41701651e+01 -1.44811986e+02 -1.66630568e+02 58 8.65162382e+01 -3.40100169e+01 5.33134827e+01 | 8.65162382e+01 -3.40100169e+01 5.33134827e+01 59 -6.50727762e-01 -1.42270642e-01 3.21045224e-01 | -6.50727762e-01 -1.42270642e-01 3.21045224e-01 60 -8.94793088e+00 6.38311549e+00 3.80596633e+00 | -8.94793088e+00 6.38311549e+00 3.80596633e+00 61 1.60852063e+00 2.68152097e+00 3.12223491e+00 | 1.60852063e+00 2.68152097e+00 3.12223491e+00 62 -8.36501806e+01 1.45393765e+02 1.66113282e+02 | -8.36501806e+01 1.45393765e+02 1.66113282e+02 63 1.07075672e+00 -2.31358053e-01 -3.94395065e-01 | 1.07075672e+00 -2.31358053e-01 -3.94395065e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [51, 55, 35, 44, 22, 57, 18, 62, 26, 13, 52, 30, 23, 9, 21, 49, 50, 59, 6, 58, 34, 14, 4, 12, 38, 48, 8, 39, 31, 54, 11, 28, 46, 56, 20, 2, 41, 53, 24, 27, 42, 36, 40, 60, 3, 47, 32, 45, 25, 15, 16, 0, 10, 37, 29, 1, 33, 5, 19, 17, 43, 63, 7, 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)) = -56.45399658271493 V(r_1,...,r_N) = -56.45399658271494 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 6.88591423e-02 6.82928690e-02 3.94752332e-02 | 6.88591423e-02 6.82928690e-02 3.94752332e-02 1 1.84937113e+00 -3.82458741e+00 3.06722441e+00 | 1.84937113e+00 -3.82458741e+00 3.06722441e+00 2 9.19762195e-01 2.23262383e-02 8.80999949e-01 | 9.19762195e-01 2.23262383e-02 8.80999949e-01 3 -2.79243503e-01 5.64478820e-01 -1.38586179e+00 | -2.79243503e-01 5.64478820e-01 -1.38586179e+00 4 -1.99456181e+00 4.06157512e+00 -3.34552781e+00 | -1.99456181e+00 4.06157512e+00 -3.34552781e+00 5 1.58744154e+00 2.42196499e+00 -2.50209422e+00 | 1.58744154e+00 2.42196499e+00 -2.50209422e+00 6 1.26236445e+00 6.42099311e-01 5.86752123e-01 | 1.26236445e+00 6.42099311e-01 5.86752123e-01 7 -4.23829400e-01 -1.25616712e+00 8.46408583e-01 | -4.23829400e-01 -1.25616712e+00 8.46408583e-01 8 5.20969395e-01 8.48045466e-01 6.51141040e-01 | 5.20969395e-01 8.48045466e-01 6.51141040e-01 9 -2.05252072e+00 3.33608286e-01 7.56200886e-01 | -2.05252072e+00 3.33608286e-01 7.56200886e-01 10 3.11105980e+00 1.88620475e+00 4.78819461e+00 | 3.11105980e+00 1.88620475e+00 4.78819461e+00 11 -2.85838991e+00 -2.02315290e+00 -4.95971169e+00 | -2.85838991e+00 -2.02315290e+00 -4.95971169e+00 12 5.24025713e-01 8.38843090e-01 1.06669542e+00 | 5.24025713e-01 8.38843090e-01 1.06669542e+00 13 -2.19296966e+00 1.84249616e+00 7.85528418e-01 | -2.19296966e+00 1.84249616e+00 7.85528418e-01 14 7.41165345e-01 -3.10822242e+00 1.83757300e+00 | 7.41165345e-01 -3.10822242e+00 1.83757300e+00 15 -5.87719693e-01 -8.13406511e-01 -5.59103920e-01 | -5.87719693e-01 -8.13406511e-01 -5.59103920e-01 16 2.02888362e-01 -4.13285685e-03 8.32337536e-02 | 2.02888362e-01 -4.13285685e-03 8.32337536e-02 17 1.64454759e+00 2.25207889e+00 -2.28397843e+00 | 1.64454759e+00 2.25207889e+00 -2.28397843e+00 18 -1.60866316e+00 -2.33694204e+00 2.87523152e+00 | -1.60866316e+00 -2.33694204e+00 2.87523152e+00 19 1.79936444e-01 -2.73969017e-01 1.15951131e-01 | 1.79936444e-01 -2.73969017e-01 1.15951131e-01 20 2.97377322e+00 2.14927435e+00 3.27649146e+00 | 2.97377322e+00 2.14927435e+00 3.27649146e+00 21 -3.41972775e+00 -2.10593094e+00 -3.81888833e+00 | -3.41972775e+00 -2.10593094e+00 -3.81888833e+00 22 1.44417009e-01 -2.08182312e-01 -1.14008759e-02 | 1.44417009e-01 -2.08182312e-01 -1.14008759e-02 23 4.14901887e+00 -1.48695183e+00 3.48905949e+00 | 4.14901887e+00 -1.48695183e+00 3.48905949e+00 24 -7.75029519e-01 -8.43936941e-01 7.01087055e-01 | -7.75029519e-01 -8.43936941e-01 7.01087055e-01 25 2.27256926e+00 -2.31258227e+00 3.06363776e+00 | 2.27256926e+00 -2.31258227e+00 3.06363776e+00 26 2.21943043e-01 2.33903802e-01 3.62261250e-01 | 2.21943043e-01 2.33903802e-01 3.62261250e-01 27 -2.44491473e-01 -2.77473807e-01 -3.22386971e-01 | -2.44491473e-01 -2.77473807e-01 -3.22386971e-01 28 -1.70701773e+00 2.98538700e+00 -2.85596099e+00 | -1.70701773e+00 2.98538700e+00 -2.85596099e+00 29 -5.97757050e-01 -3.43710571e-01 -2.30625637e-01 | -5.97757050e-01 -3.43710571e-01 -2.30625637e-01 30 7.62404869e-01 2.34457030e+00 1.26776236e+00 | 7.62404869e-01 2.34457030e+00 1.26776236e+00 31 -9.79076134e-01 -2.04383761e+00 -1.43156950e+00 | -9.79076134e-01 -2.04383761e+00 -1.43156950e+00 32 4.86375579e-02 1.50742115e-01 1.75798070e-01 | 4.86375579e-02 1.50742115e-01 1.75798070e-01 33 -1.52488766e+00 4.06602818e+00 3.14584514e+00 | -1.52488766e+00 4.06602818e+00 3.14584514e+00 34 -8.16869294e-01 8.45417209e-01 -1.65602154e+00 | -8.16869294e-01 8.45417209e-01 -1.65602154e+00 35 4.72774653e-01 1.24681100e+00 -1.28128811e+00 | 4.72774653e-01 1.24681100e+00 -1.28128811e+00 36 -6.24646613e-01 6.58127688e-01 -3.03145133e-01 | -6.24646613e-01 6.58127688e-01 -3.03145133e-01 37 5.14767661e-01 1.00753482e+00 -1.30066576e+00 | 5.14767661e-01 1.00753482e+00 -1.30066576e+00 38 2.63590975e+00 -4.55341628e+00 -2.21669801e+00 | 2.63590975e+00 -4.55341628e+00 -2.21669801e+00 39 -4.45248045e-01 -2.33369184e-01 -7.10656809e-01 | -4.45248045e-01 -2.33369184e-01 -7.10656809e-01 40 1.28888940e+00 1.25906712e+00 1.39997928e+00 | 1.28888940e+00 1.25906712e+00 1.39997928e+00 41 4.73710269e-01 -3.42186902e+00 2.55871415e-01 | 4.73710269e-01 -3.42186902e+00 2.55871415e-01 42 1.46787567e+00 -2.57260222e+00 -1.96191487e+00 | 1.46787567e+00 -2.57260222e+00 -1.96191487e+00 43 -2.12353794e+00 3.29893709e+00 2.65528796e+00 | -2.12353794e+00 3.29893709e+00 2.65528796e+00 44 -1.54263318e+00 2.15749671e+00 -1.47849587e+00 | -1.54263318e+00 2.15749671e+00 -1.47849587e+00 45 -1.64888774e-01 -9.52555458e-02 -1.95110024e-01 | -1.64888774e-01 -9.52555458e-02 -1.95110024e-01 46 -5.68639411e-01 -1.32814895e+00 1.47215840e+00 | -5.68639411e-01 -1.32814895e+00 1.47215840e+00 47 6.75623617e-01 3.56009336e-01 -6.25520454e-01 | 6.75623617e-01 3.56009336e-01 -6.25520454e-01 48 6.49523182e-01 2.28767016e-01 4.49748001e-01 | 6.49523182e-01 2.28767016e-01 4.49748001e-01 49 -4.56774060e-01 -1.17219790e-01 -4.08428108e-01 | -4.56774060e-01 -1.17219790e-01 -4.08428108e-01 50 -4.32605928e+00 1.37666486e+00 -3.40496435e+00 | -4.32605928e+00 1.37666486e+00 -3.40496435e+00 51 9.35207015e-01 -1.01346786e+00 1.73680777e-01 | 9.35207015e-01 -1.01346786e+00 1.73680777e-01 52 1.87129733e+00 2.45090670e+00 3.40807003e+00 | 1.87129733e+00 2.45090670e+00 3.40807003e+00 53 -2.08447866e+00 -2.31682594e+00 -3.43272085e+00 | -2.08447866e+00 -2.31682594e+00 -3.43272085e+00 54 1.83816035e+00 1.49861405e+00 2.31872264e+00 | 1.83816035e+00 1.49861405e+00 2.31872264e+00 55 -1.81652865e+00 -1.52555845e+00 -2.35200471e+00 | -1.81652865e+00 -1.52555845e+00 -2.35200471e+00 56 -4.44378263e-01 -1.11229650e+00 1.19203495e+00 | -4.44378263e-01 -1.11229650e+00 1.19203495e+00 57 -2.71717340e-02 1.22225981e+00 8.16608782e-02 | -2.71717340e-02 1.22225981e+00 8.16608782e-02 58 3.10608202e+00 2.67605134e+00 1.82500797e+00 | 3.10608202e+00 2.67605134e+00 1.82500797e+00 59 -3.80948058e+00 -2.88411908e+00 -1.64897122e+00 | -3.80948058e+00 -2.88411908e+00 -1.64897122e+00 60 2.05106237e+00 -3.00669921e+00 -1.23206825e+00 | 2.05106237e+00 -3.00669921e+00 -1.23206825e+00 61 -5.78416438e-01 -6.50116553e-01 -7.40432806e-01 | -5.78416438e-01 -6.50116553e-01 -7.40432806e-01 62 1.48539520e+00 3.10565824e+00 3.86271572e+00 | 1.48539520e+00 3.10565824e+00 3.86271572e+00 63 -1.57579731e+00 -3.00609159e+00 -4.30127365e+00 | -1.57579731e+00 -3.00609159e+00 -4.30127365e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [57, 7, 44, 9, 10, 24, 22, 1, 35, 3, 4, 59, 46, 48, 36, 26, 42, 60, 29, 51, 45, 63, 6, 28, 5, 49, 15, 62, 23, 18, 33, 55, 38, 30, 43, 8, 14, 54, 32, 56, 61, 50, 16, 34, 2, 20, 12, 52, 13, 25, 41, 19, 47, 58, 37, 31, 39, 0, 53, 11, 17, 40, 27, 21] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 916.2043513605583 V(r_1,...,r_N) = 916.2043513605581 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.29348009e+01 -8.57245688e+00 -1.00220165e+01 | -1.29348009e+01 -8.57245688e+00 -1.00220165e+01 1 -2.57487908e+02 6.46567022e+01 -2.88437650e+02 | -2.57487908e+02 6.46567022e+01 -2.88437650e+02 2 7.81207011e+00 9.62015484e+00 -9.32328081e+00 | 7.81207011e+00 9.62015484e+00 -9.32328081e+00 3 -1.81819487e+00 5.83816726e+00 -8.70019487e+00 | -1.81819487e+00 5.83816726e+00 -8.70019487e+00 4 2.60058641e+02 -7.19971239e+01 3.00606359e+02 | 2.60058641e+02 -7.19971239e+01 3.00606359e+02 5 4.20235283e+02 -4.60611594e+02 -7.81051936e+02 | 4.20235283e+02 -4.60611594e+02 -7.81051936e+02 6 -5.49650335e+00 -1.31363234e+01 -6.85610059e+00 | -5.49650335e+00 -1.31363234e+01 -6.85610059e+00 7 5.04915873e+01 -1.69193365e+02 -9.21263403e+01 | 5.04915873e+01 -1.69193365e+02 -9.21263403e+01 8 -3.32434706e-01 1.49463575e+00 1.40191454e-01 | -3.32434706e-01 1.49463575e+00 1.40191454e-01 9 -1.04763674e+02 -2.22016172e+02 1.26169063e+02 | -1.04763674e+02 -2.22016172e+02 1.26169063e+02 10 1.02335775e+02 2.23426782e+02 -1.33607083e+02 | 1.02335775e+02 2.23426782e+02 -1.33607083e+02 11 6.26494708e+00 -2.13091115e+00 -1.55576219e+00 | 6.26494708e+00 -2.13091115e+00 -1.55576219e+00 12 3.60674777e+00 -4.65671250e+00 4.61604961e+00 | 3.60674777e+00 -4.65671250e+00 4.61604961e+00 13 -4.87186260e-03 -2.17455823e+00 -1.41886996e+00 | -4.87186260e-03 -2.17455823e+00 -1.41886996e+00 14 3.93678599e+00 -7.15468974e+00 -3.15215172e+01 | 3.93678599e+00 -7.15468974e+00 -3.15215172e+01 15 1.55875704e+01 1.33809570e+01 1.33714035e+01 | 1.55875704e+01 1.33809570e+01 1.33714035e+01 16 -6.54682797e-01 -1.47583251e+00 -1.41739348e+00 | -6.54682797e-01 -1.47583251e+00 -1.41739348e+00 17 -3.64736407e+00 -1.85749103e+00 5.73562686e+00 | -3.64736407e+00 -1.85749103e+00 5.73562686e+00 18 4.92733315e+00 3.24389965e+00 -7.78639250e+00 | 4.92733315e+00 3.24389965e+00 -7.78639250e+00 19 2.70594868e+00 2.24792106e+00 -6.59036786e-01 | 2.70594868e+00 2.24792106e+00 -6.59036786e-01 20 -1.21849609e+01 9.33244722e-01 -7.76021003e+00 | -1.21849609e+01 9.33244722e-01 -7.76021003e+00 21 -9.67526267e+01 3.07334749e+02 -5.88315321e+01 | -9.67526267e+01 3.07334749e+02 -5.88315321e+01 22 -1.18311272e+02 -1.18166030e+02 -4.60605200e+02 | -1.18311272e+02 -1.18166030e+02 -4.60605200e+02 23 1.13297126e+02 1.18374906e+02 4.62066044e+02 | 1.13297126e+02 1.18374906e+02 4.62066044e+02 24 8.29709841e-01 -1.88757111e+00 -4.96053176e-01 | 8.29709841e-01 -1.88757111e+00 -4.96053176e-01 25 -2.65016350e+01 3.00645073e+02 -5.81349829e+01 | -2.65016350e+01 3.00645073e+02 -5.81349829e+01 26 7.97689765e-01 7.76117047e-01 -3.23224906e+00 | 7.97689765e-01 7.76117047e-01 -3.23224906e+00 27 -1.35094540e-01 1.38030646e+00 1.79607784e+00 | -1.35094540e-01 1.38030646e+00 1.79607784e+00 28 2.37700790e+01 -3.00767988e+02 5.85371145e+01 | 2.37700790e+01 -3.00767988e+02 5.85371145e+01 29 -2.33934445e+00 -3.80246978e-01 -6.87412375e-01 | -2.33934445e+00 -3.80246978e-01 -6.87412375e-01 30 -3.16363469e+00 2.99346968e+00 1.27951985e-01 | -3.16363469e+00 2.99346968e+00 1.27951985e-01 31 2.45290966e+00 4.72584819e+00 -3.17002248e+00 | 2.45290966e+00 4.72584819e+00 -3.17002248e+00 32 -2.42062621e+00 -1.08720249e+00 -3.95134392e+00 | -2.42062621e+00 -1.08720249e+00 -3.95134392e+00 33 -1.97245684e+00 -3.28626248e+00 -1.67411872e+00 | -1.97245684e+00 -3.28626248e+00 -1.67411872e+00 34 -4.36440022e+02 4.41493531e+02 7.81236106e+02 | -4.36440022e+02 4.41493531e+02 7.81236106e+02 35 -2.60561842e+01 -4.38900759e+01 4.14975880e+01 | -2.60561842e+01 -4.38900759e+01 4.14975880e+01 36 3.53950585e+00 -4.55414890e+00 1.25656323e-01 | 3.53950585e+00 -4.55414890e+00 1.25656323e-01 37 1.69132951e-01 4.71348214e-01 4.01469953e+00 | 1.69132951e-01 4.71348214e-01 4.01469953e+00 38 -2.86792427e+01 -1.72383380e+00 -3.27538755e+01 | -2.86792427e+01 -1.72383380e+00 -3.27538755e+01 39 -6.78989742e+01 -5.13014780e+01 8.03127421e+01 | -6.78989742e+01 -5.13014780e+01 8.03127421e+01 40 -7.83378904e+00 3.32622151e-01 1.31442923e+01 | -7.83378904e+00 3.32622151e-01 1.31442923e+01 41 -2.85697241e+00 -2.54604749e+00 -2.77411018e+01 | -2.85697241e+00 -2.54604749e+00 -2.77411018e+01 42 6.43347282e+00 -1.17184887e+00 2.51238585e+00 | 6.43347282e+00 -1.17184887e+00 2.51238585e+00 43 1.04616114e+01 -4.06662211e+00 5.67205187e-01 | 1.04616114e+01 -4.06662211e+00 5.67205187e-01 44 -1.97185126e+02 -3.68529441e+02 -4.84483657e+02 | -1.97185126e+02 -3.68529441e+02 -4.84483657e+02 45 2.18766910e+02 3.60991131e+02 5.03132992e+02 | 2.18766910e+02 3.60991131e+02 5.03132992e+02 46 -4.82864323e+02 -8.95871580e+02 -1.24397813e+03 | -4.82864323e+02 -8.95871580e+02 -1.24397813e+03 47 4.72917361e+02 9.08442834e+02 1.25713664e+03 | 4.72917361e+02 9.08442834e+02 1.25713664e+03 48 -5.42673631e+01 1.75472526e+02 8.13507698e+01 | -5.42673631e+01 1.75472526e+02 8.13507698e+01 49 1.74105511e+00 -5.60567628e+00 2.12542143e+01 | 1.74105511e+00 -5.60567628e+00 2.12542143e+01 50 -4.11872369e+01 -2.59994057e+01 -3.20862419e+01 | -4.11872369e+01 -2.59994057e+01 -3.20862419e+01 51 4.17399095e+01 3.84165464e+01 2.83181819e+01 | 4.17399095e+01 3.84165464e+01 2.83181819e+01 52 9.35212477e+01 5.90467792e+01 -4.19845424e+01 | 9.35212477e+01 5.90467792e+01 -4.19845424e+01 53 -3.16750236e+02 -3.69009209e+02 3.30657817e+02 | -3.16750236e+02 -3.69009209e+02 3.30657817e+02 54 -3.95571809e+01 -2.94697668e+01 -3.62392607e+01 | -3.95571809e+01 -2.94697668e+01 -3.62392607e+01 55 3.64899369e+01 3.46427687e+01 4.13759781e+01 | 3.64899369e+01 3.46427687e+01 4.13759781e+01 56 1.33743311e+02 -2.61771749e+02 2.82060977e+01 | 1.33743311e+02 -2.61771749e+02 2.82060977e+01 57 -6.92721761e-01 -2.81941761e+00 3.82980106e+00 | -6.92721761e-01 -2.81941761e+00 3.82980106e+00 58 8.89092822e+00 3.58195365e+00 -6.33367872e-01 | 8.89092822e+00 3.58195365e+00 -6.33367872e-01 59 -1.79352688e+00 -4.89649510e-01 7.44629967e-01 | -1.79352688e+00 -4.89649510e-01 7.44629967e-01 60 -7.52921587e+00 3.77663374e+00 5.35139794e+00 | -7.52921587e+00 3.77663374e+00 5.35139794e+00 61 2.00230747e+00 -3.53545648e+00 -1.96374689e-01 | 2.00230747e+00 -3.53545648e+00 -1.96374689e-01 62 3.13149986e+02 3.71263578e+02 -3.23774625e+02 | 3.13149986e+02 3.71263578e+02 -3.23774625e+02 63 -1.62679322e-01 3.90275199e+00 -1.03720472e+00 | -1.62679322e-01 3.90275199e+00 -1.03720472e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Ag O Ta (Configuration in file "config-AgOTa.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [57, 63, 20, 18, 32, 10, 49, 36, 51, 34, 5, 35, 44, 56, 38, 26, 42, 21, 3, 33, 2, 17, 28, 62, 29, 54, 15, 37, 22, 24, 40, 39, 4, 19, 9, 11, 7, 27, 14, 31, 30, 47, 16, 45, 12, 43, 55, 41, 58, 6, 52, 8, 50, 53, 25, 46, 13, 0, 48, 60, 59, 61, 23, 1] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 108.08249165664573 V(r_1,...,r_N) = 108.08249165664579 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.17338214e+00 -4.19857345e+00 -1.92550853e+01 | -6.17338214e+00 -4.19857345e+00 -1.92550853e+01 1 6.56370529e+00 -2.64859939e+00 1.83819571e+01 | 6.56370529e+00 -2.64859939e+00 1.83819571e+01 2 -7.47064619e+00 -1.75704584e+01 -6.22187448e+00 | -7.47064619e+00 -1.75704584e+01 -6.22187448e+00 3 -1.80474742e+01 4.38117969e+00 1.08676991e+01 | -1.80474742e+01 4.38117969e+00 1.08676991e+01 4 3.58793437e+00 -1.88245135e-01 2.04688661e-01 | 3.58793437e+00 -1.88245135e-01 2.04688661e-01 5 8.62396700e+00 -2.47575479e+00 -9.56594905e+00 | 8.62396700e+00 -2.47575479e+00 -9.56594905e+00 6 -6.59523440e+00 4.95438802e+00 -6.38856613e+00 | -6.59523440e+00 4.95438802e+00 -6.38856613e+00 7 3.49188322e+01 -7.98951435e+01 -1.58076313e+01 | 3.49188322e+01 -7.98951435e+01 -1.58076313e+01 8 -1.78606424e+00 -2.04650386e+00 -5.45847010e-01 | -1.78606424e+00 -2.04650386e+00 -5.45847010e-01 9 5.92621765e+00 -3.24561000e+00 -6.53767091e+00 | 5.92621765e+00 -3.24561000e+00 -6.53767091e+00 10 -1.15914690e+00 -4.18843996e+00 -3.64070930e+00 | -1.15914690e+00 -4.18843996e+00 -3.64070930e+00 11 4.07006272e+00 -6.73495221e-01 -9.75312667e-01 | 4.07006272e+00 -6.73495221e-01 -9.75312667e-01 12 -8.78916983e-01 1.09458263e+00 1.20505120e+00 | -8.78916983e-01 1.09458263e+00 1.20505120e+00 13 5.95612056e+00 -1.06142694e+01 -2.94716888e+00 | 5.95612056e+00 -1.06142694e+01 -2.94716888e+00 14 -1.00018376e+02 -5.77120491e+01 1.63267734e-01 | -1.00018376e+02 -5.77120491e+01 1.63267734e-01 15 8.99267267e+01 6.26780851e+01 7.61997803e+00 | 8.99267267e+01 6.26780851e+01 7.61997803e+00 16 3.80824888e-01 1.23649909e-01 9.44439890e-01 | 3.80824888e-01 1.23649909e-01 9.44439890e-01 17 -9.38136468e+01 1.02344609e+02 -5.23088969e+01 | -9.38136468e+01 1.02344609e+02 -5.23088969e+01 18 -3.40851117e+00 -8.04380761e-01 -7.00958014e+00 | -3.40851117e+00 -8.04380761e-01 -7.00958014e+00 19 4.40902542e+00 3.86755889e+00 4.07705760e+00 | 4.40902542e+00 3.86755889e+00 4.07705760e+00 20 8.60469953e+01 -9.85434545e+01 5.94728803e+01 | 8.60469953e+01 -9.85434545e+01 5.94728803e+01 21 -1.10392063e+01 3.23617942e+00 -2.27870708e+01 | -1.10392063e+01 3.23617942e+00 -2.27870708e+01 22 5.44299948e-01 -3.17477616e-01 8.27615089e-01 | 5.44299948e-01 -3.17477616e-01 8.27615089e-01 23 -2.00427649e+00 -1.77455960e+00 3.27017964e-01 | -2.00427649e+00 -1.77455960e+00 3.27017964e-01 24 2.97732623e+01 9.08939338e+00 -8.24423796e+00 | 2.97732623e+01 9.08939338e+00 -8.24423796e+00 25 5.75520050e-01 2.28786721e-01 -1.26660585e+01 | 5.75520050e-01 2.28786721e-01 -1.26660585e+01 26 -1.00958706e-01 -1.89168570e-02 1.54284971e-01 | -1.00958706e-01 -1.89168570e-02 1.54284971e-01 27 -8.51134611e-01 6.27808275e-01 9.90757367e-01 | -8.51134611e-01 6.27808275e-01 9.90757367e-01 28 6.62377002e+00 -1.43127817e+01 1.20492990e+01 | 6.62377002e+00 -1.43127817e+01 1.20492990e+01 29 8.40055083e+00 3.29098025e+00 5.38612848e+00 | 8.40055083e+00 3.29098025e+00 5.38612848e+00 30 -1.70266867e+01 1.30152919e+01 -8.14208143e-01 | -1.70266867e+01 1.30152919e+01 -8.14208143e-01 31 -1.55985723e+01 5.25226935e+00 -6.87684427e+00 | -1.55985723e+01 5.25226935e+00 -6.87684427e+00 32 -1.93530221e+02 -2.63821244e+02 -1.60020552e+02 | -1.93530221e+02 -2.63821244e+02 -1.60020552e+02 33 1.28605457e+02 2.09843966e+02 2.01577504e+02 | 1.28605457e+02 2.09843966e+02 2.01577504e+02 34 7.80930962e+01 -2.56334865e+00 -3.34079956e+01 | 7.80930962e+01 -2.56334865e+00 -3.34079956e+01 35 2.01008726e+01 2.29974269e+01 1.43406536e+01 | 2.01008726e+01 2.29974269e+01 1.43406536e+01 36 -8.04904703e+01 -1.24173934e+02 -7.36349254e+01 | -8.04904703e+01 -1.24173934e+02 -7.36349254e+01 37 7.89342934e+01 1.23005001e+02 7.35177538e+01 | 7.89342934e+01 1.23005001e+02 7.35177538e+01 38 -3.77918926e+00 5.00182473e+00 5.01019737e+00 | -3.77918926e+00 5.00182473e+00 5.01019737e+00 39 -6.93335606e+01 -1.78232466e+02 5.74334677e+01 | -6.93335606e+01 -1.78232466e+02 5.74334677e+01 40 5.83057240e+00 -3.74512693e+00 2.02901529e+00 | 5.83057240e+00 -3.74512693e+00 2.02901529e+00 41 -5.11514561e+00 -5.77911768e-01 1.28551138e-01 | -5.11514561e+00 -5.77911768e-01 1.28551138e-01 42 -1.92353325e+00 1.08951907e+01 1.94212582e+00 | -1.92353325e+00 1.08951907e+01 1.94212582e+00 43 2.04504940e+00 -6.31791897e+00 -2.37011952e+00 | 2.04504940e+00 -6.31791897e+00 -2.37011952e+00 44 1.00598709e+00 -1.63651791e+00 1.66456867e+00 | 1.00598709e+00 -1.63651791e+00 1.66456867e+00 45 -6.65884297e-01 1.54254722e+00 4.26462686e-01 | -6.65884297e-01 1.54254722e+00 4.26462686e-01 46 4.93537504e+00 2.17354659e+00 -1.60309176e+00 | 4.93537504e+00 2.17354659e+00 -1.60309176e+00 47 -2.93979941e+00 -1.89084612e+00 -7.83652815e-01 | -2.93979941e+00 -1.89084612e+00 -7.83652815e-01 48 -7.50770778e+01 1.08412299e+02 -9.14181792e+00 | -7.50770778e+01 1.08412299e+02 -9.14181792e+00 49 8.82626049e+00 1.09447477e+01 9.04641403e+00 | 8.82626049e+00 1.09447477e+01 9.04641403e+00 50 -2.85853989e+00 1.04807200e+00 -4.23168530e+00 | -2.85853989e+00 1.04807200e+00 -4.23168530e+00 51 -7.09940226e-01 9.71676081e+00 2.06367250e+01 | -7.09940226e-01 9.71676081e+00 2.06367250e+01 52 6.99489659e+01 1.79013719e+02 -5.51061181e+01 | 6.99489659e+01 1.79013719e+02 -5.51061181e+01 53 -1.17989955e+00 -1.92931210e+00 -2.06044065e+00 | -1.17989955e+00 -1.92931210e+00 -2.06044065e+00 54 4.36600723e-01 1.24036990e+00 2.67860605e+00 | 4.36600723e-01 1.24036990e+00 2.67860605e+00 55 -3.59867547e-01 -1.81664170e+00 -5.54886251e+00 | -3.59867547e-01 -1.81664170e+00 -5.54886251e+00 56 1.77923351e+01 -1.39655284e+01 1.19302214e+01 | 1.77923351e+01 -1.39655284e+01 1.19302214e+01 57 -1.39955546e+01 8.25731736e-02 1.10371531e+00 | -1.39955546e+01 8.25731736e-02 1.10371531e+00 58 1.64834714e+01 -3.27602476e+00 -1.80090675e+00 | 1.64834714e+01 -3.27602476e+00 -1.80090675e+00 59 7.16838359e+00 6.52874543e+00 2.53611862e+00 | 7.16838359e+00 6.52874543e+00 2.53611862e+00 60 -2.07414904e+00 -5.04371767e+00 -1.91198179e-01 | -2.07414904e+00 -5.04371767e+00 -1.91198179e-01 61 3.14754229e+00 4.90156715e+00 7.81378979e+00 | 3.14754229e+00 4.90156715e+00 7.81378979e+00 62 -9.79131376e+00 -7.87017275e+00 -1.68147718e+01 | -9.79131376e+00 -7.87017275e+00 -1.68147718e+01 63 1.01143024e+01 6.55630591e+00 1.28208371e+01 | 1.01143024e+01 6.55630591e+00 1.28208371e+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.