!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [13, 62, 7, 10, 14, 9, 31, 2, 22, 5, 3, 20, 49, 0, 4, 17, 28, 15, 44, 58, 11, 48, 8, 52, 51, 55, 57, 33, 16, 30, 29, 6, 47, 27, 45, 46, 59, 39, 56, 37, 50, 53, 43, 42, 18, 34, 35, 32, 21, 12, 40, 24, 23, 41, 60, 25, 38, 26, 19, 36, 54, 63, 1, 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)) = 586.433188658 V(r_1,...,r_N) = 586.433188658 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 = [43, 16, 56, 33, 15, 10, 63, 9, 22, 7, 5, 30, 58, 53, 54, 4, 1, 44, 49, 26, 61, 62, 8, 24, 23, 50, 19, 34, 31, 57, 11, 28, 41, 3, 27, 39, 47, 46, 52, 35, 59, 32, 60, 0, 17, 48, 37, 36, 45, 18, 25, 55, 38, 13, 14, 51, 2, 29, 12, 40, 42, 20, 21, 6] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -50.6956045511 V(r_1,...,r_N) = -50.6956045511 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 6.41291967e-01 2.27081795e-01 7.36680335e-01 | 6.41291967e-01 2.27081795e-01 7.36680335e-01 1 1.08692979e+00 -2.52187350e+00 1.24620363e+00 | 1.08692979e+00 -2.52187350e+00 1.24620363e+00 2 2.17273212e+00 1.89111420e+00 9.26186972e-01 | 2.17273212e+00 1.89111420e+00 9.26186972e-01 3 -9.73339328e-01 -1.62557362e+00 -1.73712095e+00 | -9.73339328e-01 -1.62557362e+00 -1.73712095e+00 4 -1.46413100e+00 2.73938760e+00 -1.79371312e+00 | -1.46413100e+00 2.73938760e+00 -1.79371312e+00 5 1.68539821e+00 -1.32624002e+00 1.50322141e+00 | 1.68539821e+00 -1.32624002e+00 1.50322141e+00 6 2.57199190e+00 2.00596663e+00 2.25464783e+00 | 2.57199190e+00 2.00596663e+00 2.25464783e+00 7 -1.98235403e+00 -1.59830372e+00 -1.93432993e+00 | -1.98235403e+00 -1.59830372e+00 -1.93432993e+00 8 1.55298228e-01 2.07642842e-01 1.40450193e-02 | 1.55298228e-01 2.07642842e-01 1.40450193e-02 9 9.83526680e-01 7.36558960e-01 -4.22594478e+00 | 9.83526680e-01 7.36558960e-01 -4.22594478e+00 10 -1.33157437e+00 -7.86201588e-01 4.36874598e+00 | -1.33157437e+00 -7.86201588e-01 4.36874598e+00 11 -6.56859557e-01 5.14403565e-01 1.02406739e+00 | -6.56859557e-01 5.14403565e-01 1.02406739e+00 12 9.91564044e-01 1.79529107e+00 6.05448681e-01 | 9.91564044e-01 1.79529107e+00 6.05448681e-01 13 -3.66490766e+00 3.83019083e-01 3.33307824e+00 | -3.66490766e+00 3.83019083e-01 3.33307824e+00 14 1.64901528e-01 -5.32620318e-02 -1.38298032e-01 | 1.64901528e-01 -5.32620318e-02 -1.38298032e-01 15 -3.25916469e+00 1.66721844e+00 9.05575366e-01 | -3.25916469e+00 1.66721844e+00 9.05575366e-01 16 1.74733101e-01 1.16647533e-01 1.07417178e-01 | 1.74733101e-01 1.16647533e-01 1.07417178e-01 17 1.34487925e+00 1.69396986e+00 -2.43374122e+00 | 1.34487925e+00 1.69396986e+00 -2.43374122e+00 18 -1.33935749e+00 -2.56810072e+00 3.17637761e+00 | -1.33935749e+00 -2.56810072e+00 3.17637761e+00 19 1.95415744e+00 -1.34251896e+00 8.19788374e-01 | 1.95415744e+00 -1.34251896e+00 8.19788374e-01 20 1.81607681e-02 2.51614499e-01 -2.35551947e-01 | 1.81607681e-02 2.51614499e-01 -2.35551947e-01 21 -2.83626081e-01 -2.09625773e-01 -3.19786308e-01 | -2.83626081e-01 -2.09625773e-01 -3.19786308e-01 22 7.83475589e-01 7.96696107e-01 7.48460335e-01 | 7.83475589e-01 7.96696107e-01 7.48460335e-01 23 -2.20252302e-01 -1.77572999e+00 -9.67237891e-02 | -2.20252302e-01 -1.77572999e+00 -9.67237891e-02 24 -1.18882224e+00 -3.41478181e-01 1.06665371e+00 | -1.18882224e+00 -3.41478181e-01 1.06665371e+00 25 3.62909454e-01 2.92555297e+00 1.04769664e-01 | 3.62909454e-01 2.92555297e+00 1.04769664e-01 26 -8.58730898e-01 -8.16781245e-01 1.29131320e+00 | -8.58730898e-01 -8.16781245e-01 1.29131320e+00 27 -4.40158529e-01 -4.12028936e-01 -5.55407235e-02 | -4.40158529e-01 -4.12028936e-01 -5.55407235e-02 28 2.63946773e-01 -6.29360725e-01 -1.91060203e-01 | 2.63946773e-01 -6.29360725e-01 -1.91060203e-01 29 -6.98696255e-01 7.74389907e-01 3.97133884e-01 | -6.98696255e-01 7.74389907e-01 3.97133884e-01 30 -8.95054274e-01 1.68957990e-02 -1.61559190e+00 | -8.95054274e-01 1.68957990e-02 -1.61559190e+00 31 7.13158934e-01 -1.22254864e+00 4.35859090e-01 | 7.13158934e-01 -1.22254864e+00 4.35859090e-01 32 1.71199697e-01 1.38518604e-01 1.95590172e-01 | 1.71199697e-01 1.38518604e-01 1.95590172e-01 33 9.18630611e-01 -3.42939307e+00 2.46977704e+00 | 9.18630611e-01 -3.42939307e+00 2.46977704e+00 34 -1.53849119e-01 -6.73978927e-03 -4.15182212e-01 | -1.53849119e-01 -6.73978927e-03 -4.15182212e-01 35 4.11845723e-01 6.58910826e-01 -7.39034318e-02 | 4.11845723e-01 6.58910826e-01 -7.39034318e-02 36 -8.90723676e-01 3.62262522e+00 -2.83691476e+00 | -8.90723676e-01 3.62262522e+00 -2.83691476e+00 37 6.81963422e-01 7.38141034e-01 -5.79853203e-01 | 6.81963422e-01 7.38141034e-01 -5.79853203e-01 38 3.23987620e+00 8.98690130e-01 3.04697122e+00 | 3.23987620e+00 8.98690130e-01 3.04697122e+00 39 -3.28297060e+00 -9.07273744e-01 -3.02024541e+00 | -3.28297060e+00 -9.07273744e-01 -3.02024541e+00 40 -2.00832045e+00 1.14381974e+00 -1.74448543e+00 | -2.00832045e+00 1.14381974e+00 -1.74448543e+00 41 2.61923698e+00 -3.84704815e+00 3.70453831e+00 | 2.61923698e+00 -3.84704815e+00 3.70453831e+00 42 2.76462349e+00 -2.17717867e+00 -4.02222551e+00 | 2.76462349e+00 -2.17717867e+00 -4.02222551e+00 43 -3.24868987e+00 5.20152434e+00 1.36548222e+00 | -3.24868987e+00 5.20152434e+00 1.36548222e+00 44 -1.70902117e+00 4.58900240e+00 -2.98660073e+00 | -1.70902117e+00 4.58900240e+00 -2.98660073e+00 45 -8.30391468e-01 -8.91830315e-01 -6.52838077e-01 | -8.30391468e-01 -8.91830315e-01 -6.52838077e-01 46 6.55967180e-01 2.43432339e+00 2.34017851e+00 | 6.55967180e-01 2.43432339e+00 2.34017851e+00 47 -1.60414461e+00 -3.30442668e+00 -1.69673006e+00 | -1.60414461e+00 -3.30442668e+00 -1.69673006e+00 48 1.35715269e-01 4.61630439e-02 6.43991519e-02 | 1.35715269e-01 4.61630439e-02 6.43991519e-02 49 -9.18792517e-01 5.08500404e-01 4.90608954e-01 | -9.18792517e-01 5.08500404e-01 4.90608954e-01 50 2.57664055e+00 2.59513014e+00 1.92693122e+00 | 2.57664055e+00 2.59513014e+00 1.92693122e+00 51 -3.26532915e+00 -1.94056521e+00 -2.16149835e+00 | -3.26532915e+00 -1.94056521e+00 -2.16149835e+00 52 3.14539522e+00 4.82842131e-01 3.28702768e+00 | 3.14539522e+00 4.82842131e-01 3.28702768e+00 53 -3.09757734e+00 -5.68973302e-01 -4.32690821e+00 | -3.09757734e+00 -5.68973302e-01 -4.32690821e+00 54 2.39704838e+00 9.23122787e-01 4.79995614e-01 | 2.39704838e+00 9.23122787e-01 4.79995614e-01 55 -1.07765348e+00 -1.52899698e+00 -1.19260522e+00 | -1.07765348e+00 -1.52899698e+00 -1.19260522e+00 56 2.58509656e+00 -1.39142816e+00 -1.01400407e+00 | 2.58509656e+00 -1.39142816e+00 -1.01400407e+00 57 -6.10269974e-01 4.80722136e-01 7.65632540e-01 | -6.10269974e-01 4.80722136e-01 7.65632540e-01 58 1.86693562e+00 3.09576933e-01 9.12780766e-01 | 1.86693562e+00 3.09576933e-01 9.12780766e-01 59 -2.25897297e+00 -6.50595756e-01 -2.48658282e+00 | -2.25897297e+00 -6.50595756e-01 -2.48658282e+00 60 3.46392312e+00 -4.88963849e+00 -9.22508515e-01 | 3.46392312e+00 -4.88963849e+00 -9.22508515e-01 61 -1.70995567e-01 -1.96546326e-01 -4.26799660e-01 | -1.70995567e-01 -1.96546326e-01 -4.26799660e-01 62 2.35302102e+00 6.82506269e-01 7.46162516e-01 | 2.35302102e+00 6.82506269e-01 7.46162516e-01 63 -1.67144414e+00 -1.23730810e+00 -1.52446120e+00 | -1.67144414e+00 -1.23730810e+00 -1.52446120e+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 = [22, 55, 30, 44, 59, 41, 25, 9, 34, 7, 40, 24, 43, 26, 38, 39, 52, 28, 32, 54, 35, 29, 0, 51, 11, 6, 13, 46, 17, 21, 2, 53, 18, 63, 8, 20, 62, 58, 14, 15, 10, 5, 61, 12, 3, 57, 27, 49, 60, 47, 56, 23, 16, 31, 19, 1, 50, 45, 37, 4, 48, 42, 36, 33] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 595.813082481 V(r_1,...,r_N) = 595.813082481 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 -1.53688925e+00 -2.49715667e+00 -2.31526210e+00 | -1.53688925e+00 -2.49715667e+00 -2.31526210e+00 1 1.69596126e+02 -1.68000087e+02 -1.25129177e+02 | 1.69596126e+02 -1.68000087e+02 -1.25129177e+02 2 -1.57995270e+01 -7.67412102e+01 -2.24821912e+01 | -1.57995270e+01 -7.67412102e+01 -2.24821912e+01 3 -1.27809480e+01 5.56920393e+01 3.34674755e+01 | -1.27809480e+01 5.56920393e+01 3.34674755e+01 4 -4.91546719e+00 -7.44650231e+00 -3.55874038e+00 | -4.91546719e+00 -7.44650231e+00 -3.55874038e+00 5 3.30780519e+00 -2.77415999e+01 -3.11550519e+01 | 3.30780519e+00 -2.77415999e+01 -3.11550519e+01 6 -1.63380866e+02 1.68124822e+02 1.24480083e+02 | -1.63380866e+02 1.68124822e+02 1.24480083e+02 7 -5.02409028e+00 -4.00980967e+00 3.93249953e+00 | -5.02409028e+00 -4.00980967e+00 3.93249953e+00 8 -4.21499973e+02 -4.67538924e+02 -5.01296662e+02 | -4.21499973e+02 -4.67538924e+02 -5.01296662e+02 9 4.26167947e+02 4.66593733e+02 5.05938265e+02 | 4.26167947e+02 4.66593733e+02 5.05938265e+02 10 -1.63091342e+02 -4.42157741e+02 -1.97717472e+02 | -1.63091342e+02 -4.42157741e+02 -1.97717472e+02 11 1.62837238e+02 4.39248184e+02 1.94321402e+02 | 1.62837238e+02 4.39248184e+02 1.94321402e+02 12 -2.45281955e+02 -2.66077165e+02 -1.72320412e+02 | -2.45281955e+02 -2.66077165e+02 -1.72320412e+02 13 2.47357042e+02 2.64450365e+02 1.73728722e+02 | 2.47357042e+02 2.64450365e+02 1.73728722e+02 14 -2.09158797e+02 -2.03194787e+02 -2.29537230e+02 | -2.09158797e+02 -2.03194787e+02 -2.29537230e+02 15 2.05648077e+02 2.04673426e+02 2.17190646e+02 | 2.05648077e+02 2.04673426e+02 2.17190646e+02 16 -9.09472346e+01 -4.40858490e+01 -9.31957765e+01 | -9.09472346e+01 -4.40858490e+01 -9.31957765e+01 17 6.58341478e+01 2.96169240e+01 1.25055922e+02 | 6.58341478e+01 2.96169240e+01 1.25055922e+02 18 2.28299423e+01 1.33826367e+01 -4.02642787e+01 | 2.28299423e+01 1.33826367e+01 -4.02642787e+01 19 -3.56852802e+01 3.16136961e+01 -5.03845815e+01 | -3.56852802e+01 3.16136961e+01 -5.03845815e+01 20 -1.21222275e+02 -1.89070322e+02 -2.34754935e+02 | -1.21222275e+02 -1.89070322e+02 -2.34754935e+02 21 1.23910843e+02 1.81668280e+02 2.43015643e+02 | 1.23910843e+02 1.81668280e+02 2.43015643e+02 22 -1.28044850e+01 -2.62385626e+00 3.13628811e+00 | -1.28044850e+01 -2.62385626e+00 3.13628811e+00 23 1.00414368e+01 8.54236450e+00 1.92016212e+00 | 1.00414368e+01 8.54236450e+00 1.92016212e+00 24 2.70687247e+01 1.69755286e+01 -1.94488711e+01 | 2.70687247e+01 1.69755286e+01 -1.94488711e+01 25 2.87667495e-02 -4.09079335e+00 -7.67941358e-01 | 2.87667495e-02 -4.09079335e+00 -7.67941358e-01 26 5.74474561e+00 3.83061710e+00 -2.88823544e+00 | 5.74474561e+00 3.83061710e+00 -2.88823544e+00 27 -1.72252129e+00 -1.74533024e+00 -5.86495519e-02 | -1.72252129e+00 -1.74533024e+00 -5.86495519e-02 28 -4.65364080e+00 -3.21786834e+00 -6.16276939e+00 | -4.65364080e+00 -3.21786834e+00 -6.16276939e+00 29 9.36078468e+00 4.18449065e-01 1.24007071e+00 | 9.36078468e+00 4.18449065e-01 1.24007071e+00 30 3.59832057e+01 -1.84523685e+01 4.69856365e+01 | 3.59832057e+01 -1.84523685e+01 4.69856365e+01 31 8.34166151e-01 2.74458855e+00 7.72953559e-01 | 8.34166151e-01 2.74458855e+00 7.72953559e-01 32 -1.19707941e+00 6.42226845e-01 -5.98685804e-01 | -1.19707941e+00 6.42226845e-01 -5.98685804e-01 33 7.93951458e+01 -2.31020605e+02 2.77441847e+01 | 7.93951458e+01 -2.31020605e+02 2.77441847e+01 34 -4.78301882e+00 3.08532387e+01 3.36227544e+01 | -4.78301882e+00 3.08532387e+01 3.36227544e+01 35 1.49384497e+01 -6.12727532e+00 -1.12878642e+01 | 1.49384497e+01 -6.12727532e+00 -1.12878642e+01 36 -4.44524474e+01 -1.03760765e+02 -8.15018600e+01 | -4.44524474e+01 -1.03760765e+02 -8.15018600e+01 37 5.88687660e+01 8.51147140e+01 9.10597316e+01 | 5.88687660e+01 8.51147140e+01 9.10597316e+01 38 -9.89400178e+01 2.44035484e+02 -3.34633122e+01 | -9.89400178e+01 2.44035484e+02 -3.34633122e+01 39 -1.10961212e+00 1.65883826e+00 4.74092092e+00 | -1.10961212e+00 1.65883826e+00 4.74092092e+00 40 1.45401923e+00 -1.65844328e+01 -9.42776308e+00 | 1.45401923e+00 -1.65844328e+01 -9.42776308e+00 41 6.41079946e+01 -3.01433030e+01 -2.05981877e+02 | 6.41079946e+01 -3.01433030e+01 -2.05981877e+02 42 1.69083390e+00 -1.64369845e+01 -8.46427012e+00 | 1.69083390e+00 -1.64369845e+01 -8.46427012e+00 43 2.71912215e+01 1.49963467e+01 5.10500902e+00 | 2.71912215e+01 1.49963467e+01 5.10500902e+00 44 -3.85066668e+02 -9.57721283e+01 -3.12228142e+02 | -3.85066668e+02 -9.57721283e+01 -3.12228142e+02 45 3.86844434e+02 9.68674829e+01 3.11574570e+02 | 3.86844434e+02 9.68674829e+01 3.11574570e+02 46 -6.70566888e+01 3.62257595e+01 2.13929901e+02 | -6.70566888e+01 3.62257595e+01 2.13929901e+02 47 -6.36640431e-01 -1.69018953e+00 6.53775604e+00 | -6.36640431e-01 -1.69018953e+00 6.53775604e+00 48 -1.86921456e+01 -5.57768625e+01 -2.15469539e+01 | -1.86921456e+01 -5.57768625e+01 -2.15469539e+01 49 2.00892227e+01 5.42308626e+01 1.60709526e+01 | 2.00892227e+01 5.42308626e+01 1.60709526e+01 50 -2.16948512e+02 -2.81035577e+02 -1.97850307e+02 | -2.16948512e+02 -2.81035577e+02 -1.97850307e+02 51 1.94770905e+02 2.92723445e+02 1.83436099e+02 | 1.94770905e+02 2.92723445e+02 1.83436099e+02 52 -1.63997257e+01 7.94433061e+00 1.32248119e+01 | -1.63997257e+01 7.94433061e+00 1.32248119e+01 53 5.38390770e-02 4.02329044e-01 -2.21550209e+00 | 5.38390770e-02 4.02329044e-01 -2.21550209e+00 54 -1.73436193e+02 -7.91748645e+01 -6.00568513e+01 | -1.73436193e+02 -7.91748645e+01 -6.00568513e+01 55 1.71922601e+02 8.18945224e+01 6.41433009e+01 | 1.71922601e+02 8.18945224e+01 6.41433009e+01 56 -1.18131304e+01 8.64185963e+00 -2.08394402e+00 | -1.18131304e+01 8.64185963e+00 -2.08394402e+00 57 1.10805964e+01 -1.87108174e+01 -2.39176254e+01 | 1.10805964e+01 -1.87108174e+01 -2.39176254e+01 58 -5.90421538e+01 -3.56056985e+01 -2.18927960e+02 | -5.90421538e+01 -3.56056985e+01 -2.18927960e+02 59 5.83329756e+01 3.92856805e+01 2.24766819e+02 | 5.83329756e+01 3.92856805e+01 2.24766819e+02 60 -7.23461453e+00 3.99180184e+00 1.01052668e+01 | -7.23461453e+00 3.99180184e+00 1.01052668e+01 61 -5.68705440e-01 -6.32545369e-01 -1.48590428e+00 | -5.68705440e-01 -6.32545369e-01 -1.48590428e+00 62 6.60995038e+00 1.27507600e+01 4.15807924e+01 | 6.60995038e+00 1.27507600e+01 4.15807924e+01 63 2.98069054e+00 1.32808369e+00 1.64842153e+00 | 2.98069054e+00 1.32808369e+00 1.64842153e+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 = [54, 43, 10, 61, 14, 58, 34, 27, 35, 47, 2, 23, 56, 41, 4, 51, 32, 22, 62, 26, 57, 29, 17, 11, 31, 36, 19, 7, 53, 21, 38, 24, 16, 50, 6, 8, 25, 55, 30, 48, 46, 13, 52, 1, 44, 60, 40, 9, 39, 63, 33, 15, 42, 28, 0, 37, 12, 20, 5, 59, 45, 3, 18, 49] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 81.158961597 V(r_1,...,r_N) = 81.158961597 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 2.15794237e-02 2.51007213e-02 1.95688064e-02 | 2.15794237e-02 2.51007213e-02 1.95688064e-02 1 -8.47682715e+01 -5.16516889e+01 1.42819202e+02 | -8.47682715e+01 -5.16516889e+01 1.42819202e+02 2 8.10761266e+01 4.65192609e+01 -1.38801601e+02 | 8.10761266e+01 4.65192609e+01 -1.38801601e+02 3 6.01758181e+01 -5.59200748e+01 -6.21940248e+01 | 6.01758181e+01 -5.59200748e+01 -6.21940248e+01 4 -1.63862506e+00 3.05432654e-01 -1.01826004e+01 | -1.63862506e+00 3.05432654e-01 -1.01826004e+01 5 2.07763216e+01 -4.33232611e+01 -3.37184859e+01 | 2.07763216e+01 -4.33232611e+01 -3.37184859e+01 6 1.55625181e+00 1.39639843e+00 -3.64802180e+00 | 1.55625181e+00 1.39639843e+00 -3.64802180e+00 7 -9.02759467e+00 1.69353538e+00 -7.46899633e+00 | -9.02759467e+00 1.69353538e+00 -7.46899633e+00 8 -3.22676568e+00 -4.58437023e+00 1.47263570e+00 | -3.22676568e+00 -4.58437023e+00 1.47263570e+00 9 -4.40750668e+01 2.82413889e+01 3.86754072e+00 | -4.40750668e+01 2.82413889e+01 3.86754072e+00 10 1.04201318e+01 1.75012086e+01 -3.46452422e+01 | 1.04201318e+01 1.75012086e+01 -3.46452422e+01 11 2.90358434e+01 -8.23432813e+01 -1.56450138e+01 | 2.90358434e+01 -8.23432813e+01 -1.56450138e+01 12 3.93974721e+01 -4.50180242e+01 3.13794456e+01 | 3.93974721e+01 -4.50180242e+01 3.13794456e+01 13 9.28008727e+00 -1.09037560e+01 -1.16634602e+01 | 9.28008727e+00 -1.09037560e+01 -1.16634602e+01 14 5.01396802e-01 -1.48839167e+00 4.45443938e+00 | 5.01396802e-01 -1.48839167e+00 4.45443938e+00 15 1.76995507e+01 -2.24100846e+01 -9.36921558e+00 | 1.76995507e+01 -2.24100846e+01 -9.36921558e+00 16 -1.04029050e+00 -8.09010672e-01 5.02020314e-01 | -1.04029050e+00 -8.09010672e-01 5.02020314e-01 17 -2.74879442e+00 2.75439925e+00 -2.62750783e+00 | -2.74879442e+00 2.75439925e+00 -2.62750783e+00 18 1.78681437e+00 6.07211246e-01 -3.46236253e-01 | 1.78681437e+00 6.07211246e-01 -3.46236253e-01 19 -9.19058148e-01 1.54009115e+00 -3.21147080e+00 | -9.19058148e-01 1.54009115e+00 -3.21147080e+00 20 -5.98113431e+01 6.01671533e+01 6.37675622e+01 | -5.98113431e+01 6.01671533e+01 6.37675622e+01 21 -2.66293421e+00 2.52978900e+00 -3.74405837e+00 | -2.66293421e+00 2.52978900e+00 -3.74405837e+00 22 2.85233845e-02 -1.68906848e-02 1.04418244e-03 | 2.85233845e-02 -1.68906848e-02 1.04418244e-03 23 -1.37178206e+01 1.18672606e+01 -1.84341354e+01 | -1.37178206e+01 1.18672606e+01 -1.84341354e+01 24 -5.24453580e-01 -1.25412167e-01 3.68170621e-01 | -5.24453580e-01 -1.25412167e-01 3.68170621e-01 25 -1.91202544e+01 1.00123078e+01 -4.52197165e-01 | -1.91202544e+01 1.00123078e+01 -4.52197165e-01 26 -2.61163740e-01 2.33564274e-01 -7.09178184e-02 | -2.61163740e-01 2.33564274e-01 -7.09178184e-02 27 -5.44596878e-01 -4.72282496e-01 9.68106145e-02 | -5.44596878e-01 -4.72282496e-01 9.68106145e-02 28 -1.78908242e+01 6.80556206e+01 -5.28812493e+00 | -1.78908242e+01 6.80556206e+01 -5.28812493e+00 29 1.18112215e+01 1.03880515e+01 1.44216479e+01 | 1.18112215e+01 1.03880515e+01 1.44216479e+01 30 -4.82291707e+01 -7.40888490e+01 -7.92393773e+01 | -4.82291707e+01 -7.40888490e+01 -7.92393773e+01 31 4.59984441e+01 7.24553043e+01 8.11943441e+01 | 4.59984441e+01 7.24553043e+01 8.11943441e+01 32 2.84813078e-01 8.20005660e-01 4.97695399e-01 | 2.84813078e-01 8.20005660e-01 4.97695399e-01 33 9.76662020e+00 -1.06743664e+01 -1.00578429e+01 | 9.76662020e+00 -1.06743664e+01 -1.00578429e+01 34 -1.44419563e+02 -2.03624913e+02 -1.36710996e+02 | -1.44419563e+02 -2.03624913e+02 -1.36710996e+02 35 1.38432404e+02 2.52472573e+02 1.78212982e+02 | 1.38432404e+02 2.52472573e+02 1.78212982e+02 36 -3.58301238e-02 1.26526613e-01 -3.51874408e-01 | -3.58301238e-02 1.26526613e-01 -3.51874408e-01 37 2.28496781e+00 1.28959135e+00 -1.89278657e+00 | 2.28496781e+00 1.28959135e+00 -1.89278657e+00 38 -1.53380204e+01 6.46783203e+00 1.69844899e+01 | -1.53380204e+01 6.46783203e+00 1.69844899e+01 39 -1.10480018e+00 2.95857862e-01 -4.46054445e+00 | -1.10480018e+00 2.95857862e-01 -4.46054445e+00 40 8.46472895e-01 -3.01889664e+00 2.21816787e-01 | 8.46472895e-01 -3.01889664e+00 2.21816787e-01 41 -4.24901705e+01 1.31424683e+01 -3.39500001e+01 | -4.24901705e+01 1.31424683e+01 -3.39500001e+01 42 -4.32940298e+00 1.49211298e+01 5.43969231e+00 | -4.32940298e+00 1.49211298e+01 5.43969231e+00 43 3.71727831e+00 -6.86132373e+00 -6.20296536e-01 | 3.71727831e+00 -6.86132373e+00 -6.20296536e-01 44 8.05957958e+01 -6.39788835e+01 3.11244213e+01 | 8.05957958e+01 -6.39788835e+01 3.11244213e+01 45 -8.10735629e-01 1.28932812e+00 -7.70704281e-01 | -8.10735629e-01 1.28932812e+00 -7.70704281e-01 46 -4.41427895e+01 4.56450553e+01 1.00362059e+01 | -4.41427895e+01 4.56450553e+01 1.00362059e+01 47 -6.67356981e+00 -4.70966156e+00 1.38079180e+01 | -6.67356981e+00 -4.70966156e+00 1.38079180e+01 48 8.15421532e-01 1.35019978e-02 1.66483530e+00 | 8.15421532e-01 1.35019978e-02 1.66483530e+00 49 -1.32192897e+02 7.41226966e+01 -6.43880427e+01 | -1.32192897e+02 7.41226966e+01 -6.43880427e+01 50 -4.71009684e+01 -6.43721041e+01 -2.61779607e+01 | -4.71009684e+01 -6.43721041e+01 -2.61779607e+01 51 6.18365645e+01 5.31226616e+01 4.37287587e+01 | 6.18365645e+01 5.31226616e+01 4.37287587e+01 52 1.28856176e+02 -7.97607259e+01 6.28869226e+01 | 1.28856176e+02 -7.97607259e+01 6.28869226e+01 53 -2.08172853e-01 -4.82550547e-01 9.51281923e-01 | -2.08172853e-01 -4.82550547e-01 9.51281923e-01 54 -6.40238426e-01 2.23046861e-01 1.11824793e-01 | -6.40238426e-01 2.23046861e-01 1.11824793e-01 55 2.76731398e+00 -1.14822648e+00 -8.72729843e-01 | 2.76731398e+00 -1.14822648e+00 -8.72729843e-01 56 -1.67757634e+01 1.34855473e+01 1.31782943e+01 | -1.67757634e+01 1.34855473e+01 1.31782943e+01 57 3.82816495e+01 -2.03235496e+01 -2.19709091e+01 | 3.82816495e+01 -2.03235496e+01 -2.19709091e+01 58 3.39218440e+00 -1.54539592e+00 -2.78531805e+00 | 3.39218440e+00 -1.54539592e+00 -2.78531805e+00 59 -2.21291851e-02 2.20715735e+00 4.02420174e+00 | -2.21291851e-02 2.20715735e+00 4.02420174e+00 60 4.15172739e+00 7.72758776e+00 -1.23728730e+01 | 4.15172739e+00 7.72758776e+00 -1.23728730e+01 61 1.14087832e+00 6.71687493e-01 2.49174456e+00 | 1.14087832e+00 6.71687493e-01 2.49174456e+00 62 -4.14968060e+01 2.88731073e+01 3.23016211e+01 | -4.14968060e+01 2.88731073e+01 3.23016211e+01 63 1.25303450e+00 4.45533562e-01 -3.89557113e+00 | 1.25303450e+00 4.45533562e-01 -3.89557113e+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.