!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_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)) = 586.4203233326239 V(r_1,...,r_N) = 586.4203233326241 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 -5.97403420e+00 -3.71293764e+00 -5.83126995e+00 | -5.97403420e+00 -3.71293764e+00 -5.83126995e+00 1 -4.83875973e+01 -1.24005768e+02 8.21767011e+01 | -4.83875973e+01 -1.24005768e+02 8.21767011e+01 2 -4.87027235e+00 4.89816536e+01 -1.51355256e+02 | -4.87027235e+00 4.89816536e+01 -1.51355256e+02 3 5.86952625e+01 7.56834135e+01 6.59842644e+01 | 5.86952625e+01 7.56834135e+01 6.59842644e+01 4 3.60064151e+00 -1.62067748e-01 4.39607216e-01 | 3.60064151e+00 -1.62067748e-01 4.39607216e-01 5 -2.49577800e+00 -9.68783364e+01 3.44050894e+01 | -2.49577800e+00 -9.68783364e+01 3.44050894e+01 6 -1.05086677e+00 -1.41650022e+00 -1.39137963e+00 | -1.05086677e+00 -1.41650022e+00 -1.39137963e+00 7 -1.15083104e+02 2.61933708e+02 -1.43209100e+02 | -1.15083104e+02 2.61933708e+02 -1.43209100e+02 8 -7.10241376e+00 -2.55461368e+00 -7.49617793e+00 | -7.10241376e+00 -2.55461368e+00 -7.49617793e+00 9 3.46641962e+00 5.64816233e+00 4.36736834e+00 | 3.46641962e+00 5.64816233e+00 4.36736834e+00 10 3.45874171e-01 3.00893202e-01 -3.35146262e-01 | 3.45874171e-01 3.00893202e-01 -3.35146262e-01 11 1.89940786e+01 -2.47081810e+01 -2.50950818e+01 | 1.89940786e+01 -2.47081810e+01 -2.50950818e+01 12 -2.68526765e+01 -3.48444937e+01 -7.59832632e+00 | -2.68526765e+01 -3.48444937e+01 -7.59832632e+00 13 5.81787847e+01 1.54696090e+01 -1.92466185e+01 | 5.81787847e+01 1.54696090e+01 -1.92466185e+01 14 -3.52239632e+01 8.37026073e+01 -5.11401617e+01 | -3.52239632e+01 8.37026073e+01 -5.11401617e+01 15 3.74492733e+01 1.21127155e+01 1.75834168e+01 | 3.74492733e+01 1.21127155e+01 1.75834168e+01 16 -9.49527042e+00 -1.67882296e+01 -8.30680831e+00 | -9.49527042e+00 -1.67882296e+01 -8.30680831e+00 17 -1.94550862e+01 -1.41087095e+01 3.20051316e+01 | -1.94550862e+01 -1.41087095e+01 3.20051316e+01 18 2.98474862e+01 2.80415167e+01 -2.49484257e+01 | 2.98474862e+01 2.80415167e+01 -2.49484257e+01 19 -1.71711714e+02 1.07557415e+02 -1.15119454e+02 | -1.71711714e+02 1.07557415e+02 -1.15119454e+02 20 -7.79290726e+01 -5.03622097e+01 -4.66518514e+01 | -7.79290726e+01 -5.03622097e+01 -4.66518514e+01 21 7.99598930e+01 5.93048210e+01 4.04896622e+01 | 7.99598930e+01 5.93048210e+01 4.04896622e+01 22 -2.45232198e+01 -1.25739416e+01 -3.59296809e+01 | -2.45232198e+01 -1.25739416e+01 -3.59296809e+01 23 1.76713874e+01 2.09448888e+01 3.34002842e+01 | 1.76713874e+01 2.09448888e+01 3.34002842e+01 24 -3.59640336e+01 -2.78923518e+01 -4.88933355e+01 | -3.59640336e+01 -2.78923518e+01 -4.88933355e+01 25 -2.13228204e+01 9.21251024e+01 -5.84431649e+00 | -2.13228204e+01 9.21251024e+01 -5.84431649e+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 2.93667457e+01 -4.84389664e+01 7.02729140e+01 | 2.93667457e+01 -4.84389664e+01 7.02729140e+01 29 9.00515533e+00 7.58029020e+00 8.32699794e+00 | 9.00515533e+00 7.58029020e+00 8.32699794e+00 30 1.71592869e+02 -1.07650817e+02 1.12818464e+02 | 1.71592869e+02 -1.07650817e+02 1.12818464e+02 31 -8.61297837e+01 3.65380480e+01 -4.80939010e+01 | -8.61297837e+01 3.65380480e+01 -4.80939010e+01 32 -3.04675766e+00 1.41794275e-01 6.67338784e-01 | -3.04675766e+00 1.41794275e-01 6.67338784e-01 33 -4.33433234e+00 -4.66922403e+00 4.78956920e+00 | -4.33433234e+00 -4.66922403e+00 4.78956920e+00 34 9.85838807e+01 -2.66772981e+02 1.25719052e+02 | 9.85838807e+01 -2.66772981e+02 1.25719052e+02 35 -6.72045724e+01 -1.18692361e+02 8.61061746e+01 | -6.72045724e+01 -1.18692361e+02 8.61061746e+01 36 -1.76145595e+00 -8.40723518e-01 -2.92690492e+00 | -1.76145595e+00 -8.40723518e-01 -2.92690492e+00 37 -6.67620104e+00 -8.23177503e+00 1.04043819e+01 | -6.67620104e+00 -8.23177503e+00 1.04043819e+01 38 -3.59070414e+02 -2.26455248e+02 -3.24513686e+02 | -3.59070414e+02 -2.26455248e+02 -3.24513686e+02 39 2.89726471e+02 1.62393258e+02 3.72453875e+02 | 2.89726471e+02 1.62393258e+02 3.72453875e+02 40 -1.11120282e+01 -6.91827362e+00 -4.00828280e+00 | -1.11120282e+01 -6.91827362e+00 -4.00828280e+00 41 -9.38593780e+01 1.75180246e+02 -8.76052159e+01 | -9.38593780e+01 1.75180246e+02 -8.76052159e+01 42 -8.48180308e+01 -7.26694490e+01 -2.81580840e+01 | -8.48180308e+01 -7.26694490e+01 -2.81580840e+01 43 6.50953715e+01 8.25245491e+01 5.04298320e+01 | 6.50953715e+01 8.25245491e+01 5.04298320e+01 44 1.05414112e+02 -1.73904379e+02 8.95416678e+01 | 1.05414112e+02 -1.73904379e+02 8.95416678e+01 45 4.35031267e-01 7.52896588e-01 5.06390643e-01 | 4.35031267e-01 7.52896588e-01 5.06390643e-01 46 4.33300558e+00 6.58947511e+00 -6.30098989e+00 | 4.33300558e+00 6.58947511e+00 -6.30098989e+00 47 4.30632452e+00 2.21881535e+00 3.79332071e+00 | 4.30632452e+00 2.21881535e+00 3.79332071e+00 48 -2.39405833e+00 -4.94441417e+00 -1.66002712e-02 | -2.39405833e+00 -4.94441417e+00 -1.66002712e-02 49 9.85980739e+00 -8.37610890e+00 -1.95325512e+01 | 9.85980739e+00 -8.37610890e+00 -1.95325512e+01 50 -3.11538938e+01 -5.71332997e+01 -5.05070976e+01 | -3.11538938e+01 -5.71332997e+01 -5.05070976e+01 51 4.01363050e+01 5.21684323e+01 5.21197163e+01 | 4.01363050e+01 5.21684323e+01 5.21197163e+01 52 6.63350444e+01 6.30573475e+01 -5.19994130e+01 | 6.63350444e+01 6.30573475e+01 -5.19994130e+01 53 -1.57608282e-01 4.33321562e+00 1.36443446e+00 | -1.57608282e-01 4.33321562e+00 1.36443446e+00 54 -9.93263632e+00 1.06276354e+01 2.36309965e+01 | -9.93263632e+00 1.06276354e+01 2.36309965e+01 55 3.04354202e-01 -2.10795369e-01 -5.51550396e-01 | 3.04354202e-01 -2.10795369e-01 -5.51550396e-01 56 8.62050608e+01 1.25151171e+02 -6.11132251e+01 | 8.62050608e+01 1.25151171e+02 -6.11132251e+01 57 8.41685946e+01 -1.44809214e+02 -1.66627392e+02 | 8.41685946e+01 -1.44809214e+02 -1.66627392e+02 58 8.65143046e+01 -3.40092863e+01 5.33123245e+01 | 8.65143046e+01 -3.40092863e+01 5.33123245e+01 59 -6.50727762e-01 -1.42270642e-01 3.21045224e-01 | -6.50727762e-01 -1.42270642e-01 3.21045224e-01 60 -8.94788762e+00 6.38304680e+00 3.80591849e+00 | -8.94788762e+00 6.38304680e+00 3.80591849e+00 61 1.60851800e+00 2.68151647e+00 3.12222838e+00 | 1.60851800e+00 2.68151647e+00 3.12222838e+00 62 -8.36486101e+01 1.45390993e+02 1.66110106e+02 | -8.36486101e+01 1.45390993e+02 1.66110106e+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)) = -56.4539965827152 V(r_1,...,r_N) = -56.45399658271519 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)) = 916.1782799410092 V(r_1,...,r_N) = 916.1782799410095 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 -1.29347372e+01 -8.57241783e+00 -1.00219667e+01 | -1.29347372e+01 -8.57241783e+00 -1.00219667e+01 1 -2.57481342e+02 6.46550399e+01 -2.88430119e+02 | -2.57481342e+02 6.46550399e+01 -2.88430119e+02 2 7.81204733e+00 9.62012171e+00 -9.32326113e+00 | 7.81204733e+00 9.62012171e+00 -9.32326113e+00 3 -1.81819266e+00 5.83816380e+00 -8.70019165e+00 | -1.81819266e+00 5.83816380e+00 -8.70019165e+00 4 2.60052033e+02 -7.19954675e+01 3.00598759e+02 | 2.60052033e+02 -7.19954675e+01 3.00598759e+02 5 4.20225618e+02 -4.60601514e+02 -7.81035258e+02 | 4.20225618e+02 -4.60601514e+02 -7.81035258e+02 6 -5.49649954e+00 -1.31362766e+01 -6.85606564e+00 | -5.49649954e+00 -1.31362766e+01 -6.85606564e+00 7 5.04904837e+01 -1.69189004e+02 -9.21239296e+01 | 5.04904837e+01 -1.69189004e+02 -9.21239296e+01 8 -3.32434706e-01 1.49463575e+00 1.40191454e-01 | -3.32434706e-01 1.49463575e+00 1.40191454e-01 9 -1.04761121e+02 -2.22010532e+02 1.26165740e+02 | -1.04761121e+02 -2.22010532e+02 1.26165740e+02 10 1.02333223e+02 2.23421140e+02 -1.33603759e+02 | 1.02333223e+02 2.23421140e+02 -1.33603759e+02 11 6.26494669e+00 -2.13091092e+00 -1.55576208e+00 | 6.26494669e+00 -2.13091092e+00 -1.55576208e+00 12 3.60674747e+00 -4.65671124e+00 4.61604873e+00 | 3.60674747e+00 -4.65671124e+00 4.61604873e+00 13 -4.87186260e-03 -2.17455823e+00 -1.41886996e+00 | -4.87186260e-03 -2.17455823e+00 -1.41886996e+00 14 3.93681458e+00 -7.15463832e+00 -3.15212014e+01 | 3.93681458e+00 -7.15463832e+00 -3.15212014e+01 15 1.55874072e+01 1.33808122e+01 1.33712229e+01 | 1.55874072e+01 1.33808122e+01 1.33712229e+01 16 -6.54682797e-01 -1.47583251e+00 -1.41739348e+00 | -6.54682797e-01 -1.47583251e+00 -1.41739348e+00 17 -3.64735488e+00 -1.85747816e+00 5.73562132e+00 | -3.64735488e+00 -1.85747816e+00 5.73562132e+00 18 4.92732412e+00 3.24388690e+00 -7.78638698e+00 | 4.92732412e+00 3.24388690e+00 -7.78638698e+00 19 2.70594853e+00 2.24792093e+00 -6.59036772e-01 | 2.70594853e+00 2.24792093e+00 -6.59036772e-01 20 -1.21849522e+01 9.33245246e-01 -7.76019974e+00 | -1.21849522e+01 9.33245246e-01 -7.76019974e+00 21 -9.67500827e+01 3.07327008e+02 -5.88301532e+01 | -9.67500827e+01 3.07327008e+02 -5.88301532e+01 22 -1.18308397e+02 -1.18163096e+02 -4.60593595e+02 | -1.18308397e+02 -1.18163096e+02 -4.60593595e+02 23 1.13294251e+02 1.18371971e+02 4.62054439e+02 | 1.13294251e+02 1.18371971e+02 4.62054439e+02 24 8.29709841e-01 -1.88757111e+00 -4.96053176e-01 | 8.29709841e-01 -1.88757111e+00 -4.96053176e-01 25 -2.65010103e+01 3.00637442e+02 -5.81335938e+01 | -2.65010103e+01 3.00637442e+02 -5.81335938e+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 2.37694547e+01 -3.00760357e+02 5.85357254e+01 | 2.37694547e+01 -3.00760357e+02 5.85357254e+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 2.45290969e+00 4.72584797e+00 -3.17002218e+00 | 2.45290969e+00 4.72584797e+00 -3.17002218e+00 32 -2.42062615e+00 -1.08720239e+00 -3.95134379e+00 | -2.42062615e+00 -1.08720239e+00 -3.95134379e+00 33 -1.97245638e+00 -3.28626156e+00 -1.67411799e+00 | -1.97245638e+00 -3.28626156e+00 -1.67411799e+00 34 -4.36430222e+02 4.41483548e+02 7.81219292e+02 | -4.36430222e+02 4.41483548e+02 7.81219292e+02 35 -2.60556845e+01 -4.38892642e+01 4.14969816e+01 | -2.60556845e+01 -4.38892642e+01 4.14969816e+01 36 3.53950496e+00 -4.55414862e+00 1.25655986e-01 | 3.53950496e+00 -4.55414862e+00 1.25655986e-01 37 1.69132943e-01 4.71348174e-01 4.01469945e+00 | 1.69132943e-01 4.71348174e-01 4.01469945e+00 38 -2.86789009e+01 -1.72375235e+00 -3.27533830e+01 | -2.86789009e+01 -1.72375235e+00 -3.27533830e+01 39 -6.78972902e+01 -5.13003215e+01 8.03113240e+01 | -6.78972902e+01 -5.13003215e+01 8.03113240e+01 40 -7.83378676e+00 3.32623351e-01 1.31442927e+01 | -7.83378676e+00 3.32623351e-01 1.31442927e+01 41 -2.85686348e+00 -2.54604783e+00 -2.77409221e+01 | -2.85686348e+00 -2.54604783e+00 -2.77409221e+01 42 6.43347205e+00 -1.17184879e+00 2.51238548e+00 | 6.43347205e+00 -1.17184879e+00 2.51238548e+00 43 1.04615882e+01 -4.06661265e+00 5.67207846e-01 | 1.04615882e+01 -4.06661265e+00 5.67207846e-01 44 -1.97179991e+02 -3.68520671e+02 -4.84471582e+02 | -1.97179991e+02 -3.68520671e+02 -4.84471582e+02 45 2.18761635e+02 3.60982399e+02 5.03120779e+02 | 2.18761635e+02 3.60982399e+02 5.03120779e+02 46 -4.82856192e+02 -8.95855986e+02 -1.24395650e+03 | -4.82856192e+02 -8.95855986e+02 -1.24395650e+03 47 4.72909258e+02 9.08427202e+02 1.25711497e+03 | 4.72909258e+02 9.08427202e+02 1.25711497e+03 48 -5.42662266e+01 1.75468145e+02 8.13484258e+01 | -5.42662266e+01 1.75468145e+02 8.13484258e+01 49 1.74102843e+00 -5.60569115e+00 2.12541030e+01 | 1.74102843e+00 -5.60569115e+00 2.12541030e+01 50 -4.11864401e+01 -2.59987805e+01 -3.20857255e+01 | -4.11864401e+01 -2.59987805e+01 -3.20857255e+01 51 4.17391023e+01 3.84159104e+01 2.83176756e+01 | 4.17391023e+01 3.84159104e+01 2.83176756e+01 52 9.35192224e+01 5.90455400e+01 -4.19836172e+01 | 9.35192224e+01 5.90455400e+01 -4.19836172e+01 53 -3.16742513e+02 -3.69000100e+02 3.30649718e+02 | -3.16742513e+02 -3.69000100e+02 3.30649718e+02 54 -3.95565281e+01 -2.94691166e+01 -3.62385143e+01 | -3.95565281e+01 -2.94691166e+01 -3.62385143e+01 55 3.64892844e+01 3.46421179e+01 4.13752313e+01 | 3.64892844e+01 3.46421179e+01 4.13752313e+01 56 1.33740258e+02 -2.61764820e+02 2.82053146e+01 | 1.33740258e+02 -2.61764820e+02 2.82053146e+01 57 -6.92717806e-01 -2.81941269e+00 3.82979569e+00 | -6.92717806e-01 -2.81941269e+00 3.82979569e+00 58 8.89092423e+00 3.58194895e+00 -6.33362800e-01 | 8.89092423e+00 3.58194895e+00 -6.33362800e-01 59 -1.79352688e+00 -4.89649510e-01 7.44629967e-01 | -1.79352688e+00 -4.89649510e-01 7.44629967e-01 60 -7.52919268e+00 3.77662429e+00 5.35139528e+00 | -7.52919268e+00 3.77662429e+00 5.35139528e+00 61 2.00230711e+00 -3.53545610e+00 -1.96374691e-01 | 2.00230711e+00 -3.53545610e+00 -1.96374691e-01 62 3.13142263e+02 3.71254469e+02 -3.23766526e+02 | 3.13142263e+02 3.71254469e+02 -3.23766526e+02 63 -1.62678959e-01 3.90275161e+00 -1.03720472e+00 | -1.62678959e-01 3.90275161e+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)) = 108.07865340141872 V(r_1,...,r_N) = 108.07865340141875 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 -6.17337147e+00 -4.19856583e+00 -1.92550563e+01 | -6.17337147e+00 -4.19856583e+00 -1.92550563e+01 1 6.56367774e+00 -2.64855378e+00 1.83819416e+01 | 6.56367774e+00 -2.64855378e+00 1.83819416e+01 2 -7.47063730e+00 -1.75704347e+01 -6.22186536e+00 | -7.47063730e+00 -1.75704347e+01 -6.22186536e+00 3 -1.80471608e+01 4.38125881e+00 1.08675981e+01 | -1.80471608e+01 4.38125881e+00 1.08675981e+01 4 3.58793382e+00 -1.88244967e-01 2.04688682e-01 | 3.58793382e+00 -1.88244967e-01 2.04688682e-01 5 8.62396699e+00 -2.47575479e+00 -9.56594905e+00 | 8.62396699e+00 -2.47575479e+00 -9.56594905e+00 6 -6.59518302e+00 4.95435674e+00 -6.38851767e+00 | -6.59518302e+00 4.95435674e+00 -6.38851767e+00 7 3.49185194e+01 -7.98940583e+01 -1.58070721e+01 | 3.49185194e+01 -7.98940583e+01 -1.58070721e+01 8 -1.78606424e+00 -2.04650386e+00 -5.45847010e-01 | -1.78606424e+00 -2.04650386e+00 -5.45847010e-01 9 5.92621763e+00 -3.24560997e+00 -6.53767088e+00 | 5.92621763e+00 -3.24560997e+00 -6.53767088e+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 5.95611984e+00 -1.06142681e+01 -2.94716871e+00 | 5.95611984e+00 -1.06142681e+01 -2.94716871e+00 14 -1.00017384e+02 -5.77114056e+01 1.63333696e-01 | -1.00017384e+02 -5.77114056e+01 1.63333696e-01 15 8.99257348e+01 6.26774415e+01 7.61991203e+00 | 8.99257348e+01 6.26774415e+01 7.61991203e+00 16 3.80824888e-01 1.23649909e-01 9.44439890e-01 | 3.80824888e-01 1.23649909e-01 9.44439890e-01 17 -9.38115126e+01 1.02342165e+02 -5.23076505e+01 | -9.38115126e+01 1.02342165e+02 -5.23076505e+01 18 -3.40851116e+00 -8.04380753e-01 -7.00958012e+00 | -3.40851116e+00 -8.04380753e-01 -7.00958012e+00 19 4.40902541e+00 3.86755888e+00 4.07705759e+00 | 4.40902541e+00 3.86755888e+00 4.07705759e+00 20 8.60448611e+01 -9.85410104e+01 5.94716339e+01 | 8.60448611e+01 -9.85410104e+01 5.94716339e+01 21 -1.10391580e+01 3.23614280e+00 -2.27870321e+01 | -1.10391580e+01 3.23614280e+00 -2.27870321e+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 2.97729400e+01 9.08929062e+00 -8.24414607e+00 | 2.97729400e+01 9.08929062e+00 -8.24414607e+00 25 5.75514243e-01 2.28786726e-01 -1.26660422e+01 | 5.75514243e-01 2.28786726e-01 -1.26660422e+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 6.62374621e+00 -1.43127565e+01 1.20492805e+01 | 6.62374621e+00 -1.43127565e+01 1.20492805e+01 29 8.40055083e+00 3.29098025e+00 5.38612848e+00 | 8.40055083e+00 3.29098025e+00 5.38612848e+00 30 -1.70266571e+01 1.30152666e+01 -8.14205871e-01 | -1.70266571e+01 1.30152666e+01 -8.14205871e-01 31 -1.55985594e+01 5.25226542e+00 -6.87683813e+00 | -1.55985594e+01 5.25226542e+00 -6.87683813e+00 32 -1.93527090e+02 -2.63817023e+02 -1.60018094e+02 | -1.93527090e+02 -2.63817023e+02 -1.60018094e+02 33 1.28603969e+02 2.09840958e+02 2.01574140e+02 | 1.28603969e+02 2.09840958e+02 2.01574140e+02 34 7.80909306e+01 -2.56338886e+00 -3.34073201e+01 | 7.80909306e+01 -2.56338886e+00 -3.34073201e+01 35 2.01005336e+01 2.29970264e+01 1.43404400e+01 | 2.01005336e+01 2.29970264e+01 1.43404400e+01 36 -8.04897145e+01 -1.24172762e+02 -7.36342360e+01 | -8.04897145e+01 -1.24172762e+02 -7.36342360e+01 37 7.89335376e+01 1.23003829e+02 7.35170644e+01 | 7.89335376e+01 1.23003829e+02 7.35170644e+01 38 -3.77918925e+00 5.00182472e+00 5.01019736e+00 | -3.77918925e+00 5.00182472e+00 5.01019736e+00 39 -6.93326347e+01 -1.78230048e+02 5.74326781e+01 | -6.93326347e+01 -1.78230048e+02 5.74326781e+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 -1.92353253e+00 1.08951894e+01 1.94212564e+00 | -1.92353253e+00 1.08951894e+01 1.94212564e+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 -7.50759357e+01 1.08410425e+02 -9.14198826e+00 | -7.50759357e+01 1.08410425e+02 -9.14198826e+00 49 8.82625743e+00 1.09447406e+01 9.04640774e+00 | 8.82625743e+00 1.09447406e+01 9.04640774e+00 50 -2.85855910e+00 1.04813520e+00 -4.23157396e+00 | -2.85855910e+00 1.04813520e+00 -4.23157396e+00 51 -7.09919369e-01 9.71669439e+00 2.06366105e+01 | -7.09919369e-01 9.71669439e+00 2.06366105e+01 52 6.99480400e+01 1.79011300e+02 -5.51053284e+01 | 6.99480400e+01 1.79011300e+02 -5.51053284e+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 1.77922851e+01 -1.39654886e+01 1.19301858e+01 | 1.77922851e+01 -1.39654886e+01 1.19301858e+01 57 -1.39955530e+01 8.25753194e-02 1.10371029e+00 | -1.39955530e+01 8.25753194e-02 1.10371029e+00 58 1.64834570e+01 -3.27602306e+00 -1.80090781e+00 | 1.64834570e+01 -3.27602306e+00 -1.80090781e+00 59 7.16838359e+00 6.52874543e+00 2.53611862e+00 | 7.16838359e+00 6.52874543e+00 2.53611862e+00 60 -2.07414902e+00 -5.04371752e+00 -1.91198116e-01 | -2.07414902e+00 -5.04371752e+00 -1.91198116e-01 61 3.14754222e+00 4.90156709e+00 7.81378966e+00 | 3.14754222e+00 4.90156709e+00 7.81378966e+00 62 -9.79131348e+00 -7.87017257e+00 -1.68147715e+01 | -9.79131348e+00 -7.87017257e+00 -1.68147715e+01 63 1.01143022e+01 6.55630574e+00 1.28208367e+01 | 1.01143022e+01 6.55630574e+00 1.28208367e+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.