!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 Supported species : Al Mn Pd random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [16, 29, 24, 19, 36, 6, 5, 56, 38, 30, 17, 22, 14, 44, 12, 53, 0, 10, 20, 3, 18, 27, 11, 31, 2, 32, 45, 21, 34, 1, 9, 23, 25, 59, 28, 63, 4, 43, 8, 60, 61, 54, 62, 37, 13, 26, 55, 52, 57, 51, 58, 49, 47, 15, 41, 46, 7, 48, 50, 33, 39, 40, 42, 35] 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)) = 539.7293930285476 V(r_1,...,r_N) = 539.7293930285473 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 -7.25783343e+00 -2.09015988e+00 -3.48211159e+00 | -7.25783343e+00 -2.09015988e+00 -3.48211159e+00 1 9.73943838e+00 -1.17397777e+02 6.68477023e+01 | 9.73943838e+00 -1.17397777e+02 6.68477023e+01 2 -1.49823897e+01 1.10880945e+02 -7.62283131e+01 | -1.49823897e+01 1.10880945e+02 -7.62283131e+01 3 6.96016284e+00 1.42148249e+01 2.33275240e+00 | 6.96016284e+00 1.42148249e+01 2.33275240e+00 4 -6.05691534e+00 -5.52643462e+00 4.97358595e+00 | -6.05691534e+00 -5.52643462e+00 4.97358595e+00 5 3.60251063e+00 4.20848945e+00 -7.29500181e+00 | 3.60251063e+00 4.20848945e+00 -7.29500181e+00 6 -4.87453037e-01 2.47951502e-02 1.70308766e-02 | -4.87453037e-01 2.47951502e-02 1.70308766e-02 7 -1.32801670e+02 3.10938970e+02 -1.82138788e+02 | -1.32801670e+02 3.10938970e+02 -1.82138788e+02 8 -5.45319969e+01 -1.88924198e+01 -9.00540832e+01 | -5.45319969e+01 -1.88924198e+01 -9.00540832e+01 9 4.04210586e+01 1.66889980e+00 9.89600854e+01 | 4.04210586e+01 1.66889980e+00 9.89600854e+01 10 -9.42688408e+00 -3.09533417e+01 -4.14555047e+01 | -9.42688408e+00 -3.09533417e+01 -4.14555047e+01 11 2.45325327e+01 4.40085295e+01 2.94054256e+01 | 2.45325327e+01 4.40085295e+01 2.94054256e+01 12 -4.45769630e+00 -7.03799393e+00 -5.29106986e+00 | -4.45769630e+00 -7.03799393e+00 -5.29106986e+00 13 2.06956490e+01 -1.02047631e+01 -1.86868068e+01 | 2.06956490e+01 -1.02047631e+01 -1.86868068e+01 14 5.80907851e+00 -8.47387919e-01 1.15540026e+00 | 5.80907851e+00 -8.47387919e-01 1.15540026e+00 15 9.12311708e-01 3.81825178e-01 1.16280412e+00 | 9.12311708e-01 3.81825178e-01 1.16280412e+00 16 -4.45081225e+00 -3.62732450e+00 -3.28705854e+00 | -4.45081225e+00 -3.62732450e+00 -3.28705854e+00 17 6.32947128e+00 -5.84718631e+00 2.31053738e-01 | 6.32947128e+00 -5.84718631e+00 2.31053738e-01 18 -2.96368986e-01 5.05509318e-01 -3.79278620e+00 | -2.96368986e-01 5.05509318e-01 -3.79278620e+00 19 -1.56757456e+02 9.80321173e+01 -1.05784264e+02 | -1.56757456e+02 9.80321173e+01 -1.05784264e+02 20 -2.33970034e+01 -2.71916376e+01 -1.94318461e+01 | -2.33970034e+01 -2.71916376e+01 -1.94318461e+01 21 6.86960172e+01 4.13531832e+00 -9.24259222e+00 | 6.86960172e+01 4.13531832e+00 -9.24259222e+00 22 -4.64613041e+00 7.37298770e+00 3.32922157e+00 | -4.64613041e+00 7.37298770e+00 3.32922157e+00 23 7.81981041e-01 2.87902261e+00 -1.57899005e-01 | 7.81981041e-01 2.87902261e+00 -1.57899005e-01 24 -8.64995216e-01 -8.13606035e-01 -9.03559644e-01 | -8.64995216e-01 -8.13606035e-01 -9.03559644e-01 25 -6.60845205e+00 -9.66752844e+00 6.00649492e+00 | -6.60845205e+00 -9.66752844e+00 6.00649492e+00 26 -1.63924596e+00 7.90112159e+00 -1.86851596e+01 | -1.63924596e+00 7.90112159e+00 -1.86851596e+01 27 8.41744746e+00 3.50136700e+00 1.13383332e+01 | 8.41744746e+00 3.50136700e+00 1.13383332e+01 28 -1.59500821e+01 -6.01801134e+00 -1.53034235e+01 | -1.59500821e+01 -6.01801134e+00 -1.53034235e+01 29 1.70881132e+01 7.77307852e+00 2.03629167e+01 | 1.70881132e+01 7.77307852e+00 2.03629167e+01 30 1.58490610e+02 -9.06043995e+01 1.01958258e+02 | 1.58490610e+02 -9.06043995e+01 1.01958258e+02 31 -6.40802688e+01 3.46118212e+01 -1.80756795e+01 | -6.40802688e+01 3.46118212e+01 -1.80756795e+01 32 -9.42514649e+00 -2.25148529e+01 -6.99228889e+00 | -9.42514649e+00 -2.25148529e+01 -6.99228889e+00 33 4.48253329e+00 1.57810992e+01 1.00888441e+01 | 4.48253329e+00 1.57810992e+01 1.00888441e+01 34 1.36517447e+02 -3.10645851e+02 1.80245146e+02 | 1.36517447e+02 -3.10645851e+02 1.80245146e+02 35 -2.59452431e+02 -4.21774230e+02 4.19756221e+02 | -2.59452431e+02 -4.21774230e+02 4.19756221e+02 36 -4.34054951e+00 -3.92088562e+00 -5.13721813e+00 | -4.34054951e+00 -3.92088562e+00 -5.13721813e+00 37 2.38049331e+00 2.62290729e+00 5.89674217e+00 | 2.38049331e+00 2.62290729e+00 5.89674217e+00 38 -3.53335006e-01 3.80107958e-01 6.80942847e-01 | -3.53335006e-01 3.80107958e-01 6.80942847e-01 39 -1.30565211e+03 -1.54290955e+03 2.60159444e+02 | -1.30565211e+03 -1.54290955e+03 2.60159444e+02 40 1.78397074e+00 -3.57081877e+00 1.01623795e+01 | 1.78397074e+00 -3.57081877e+00 1.01623795e+01 41 -6.98575844e+01 1.06013664e+02 -5.65723494e+01 | -6.98575844e+01 1.06013664e+02 -5.65723494e+01 42 -1.81720193e+01 -2.11679410e+01 3.23657715e+00 | -1.81720193e+01 -2.11679410e+01 3.23657715e+00 43 4.99347440e+00 4.07629096e+01 1.84245455e+01 | 4.99347440e+00 4.07629096e+01 1.84245455e+01 44 6.61873222e+01 -1.10865975e+02 5.47550440e+01 | 6.61873222e+01 -1.10865975e+02 5.47550440e+01 45 1.18742425e+00 1.57293986e+00 2.28167023e+00 | 1.18742425e+00 1.57293986e+00 2.28167023e+00 46 -2.28932456e+01 -5.17145632e+01 -2.23477473e+01 | -2.28932456e+01 -5.17145632e+01 -2.23477473e+01 47 2.37507724e+01 5.16125999e+01 2.48532973e+01 | 2.37507724e+01 5.16125999e+01 2.48532973e+01 48 -5.75408055e+00 -6.67123464e-01 2.88514019e+00 | -5.75408055e+00 -6.67123464e-01 2.88514019e+00 49 1.44706682e-01 -9.23957214e-01 1.25341398e+00 | 1.44706682e-01 -9.23957214e-01 1.25341398e+00 50 -3.89171286e+01 2.16521931e+01 2.98045532e+01 | -3.89171286e+01 2.16521931e+01 2.98045532e+01 51 -1.85220146e+00 1.64520160e+00 -7.73618873e-01 | -1.85220146e+00 1.64520160e+00 -7.73618873e-01 52 1.28367963e+03 1.53138263e+03 -2.68420970e+02 | 1.28367963e+03 1.53138263e+03 -2.68420970e+02 53 2.16341694e+01 1.15546849e+01 8.30855064e+00 | 2.16341694e+01 1.15546849e+01 8.30855064e+00 54 -1.81503988e+00 -1.63736642e-01 -6.64767774e-01 | -1.81503988e+00 -1.63736642e-01 -6.64767774e-01 55 2.13172473e+00 9.37882560e-02 7.57361640e-01 | 2.13172473e+00 9.37882560e-02 7.57361640e-01 56 2.57277174e+02 4.20963308e+02 -4.21188729e+02 | 2.57277174e+02 4.20963308e+02 -4.21188729e+02 57 6.46265608e+01 -1.15145168e+02 -1.36090281e+02 | 6.46265608e+01 -1.15145168e+02 -1.36090281e+02 58 6.50103017e+01 -3.31024139e+01 1.87777003e+01 | 6.50103017e+01 -3.31024139e+01 1.87777003e+01 59 -8.86646520e-02 -2.02312127e-01 5.41364713e-02 | -8.86646520e-02 -2.02312127e-01 5.41364713e-02 60 5.18485876e-01 -2.60809020e+00 -9.43554517e-01 | 5.18485876e-01 -2.60809020e+00 -9.43554517e-01 61 3.78253073e+00 2.98891412e+00 3.57922048e+00 | 3.78253073e+00 2.98891412e+00 3.57922048e+00 62 -6.55131773e+01 1.15937526e+02 1.33815445e+02 | -6.55131773e+01 1.15937526e+02 1.33815445e+02 63 2.15259009e-01 6.13343180e-01 5.70032293e-01 | 2.15259009e-01 6.13343180e-01 5.70032293e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mn (Configuration in file "config-Mn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [41, 59, 35, 21, 15, 25, 33, 26, 36, 43, 48, 55, 46, 27, 32, 4, 20, 34, 57, 45, 16, 3, 37, 53, 51, 5, 7, 13, 38, 40, 31, 30, 14, 6, 17, 2, 8, 22, 28, 50, 29, 0, 47, 9, 58, 19, 12, 42, 10, 52, 39, 24, 49, 23, 63, 11, 62, 18, 44, 1, 61, 60, 56, 54] 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)) = -246.7998093499706 V(r_1,...,r_N) = -246.79980934997099 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 -1.22550964e+00 -2.89605516e+00 -3.36920881e-01 | -1.22550964e+00 -2.89605516e+00 -3.36920881e-01 1 -1.92573479e+00 1.60965270e+00 7.31871462e+00 | -1.92573479e+00 1.60965270e+00 7.31871462e+00 2 5.27188536e+00 1.08583085e+00 -2.69440023e+00 | 5.27188536e+00 1.08583085e+00 -2.69440023e+00 3 -2.07362042e+00 7.19957172e+00 -9.92782215e+00 | -2.07362042e+00 7.19957172e+00 -9.92782215e+00 4 9.88288216e-01 3.26774429e+00 -1.25059393e-01 | 9.88288216e-01 3.26774429e+00 -1.25059393e-01 5 -9.02212337e-01 8.65926373e-01 -1.16362341e+00 | -9.02212337e-01 8.65926373e-01 -1.16362341e+00 6 2.15460618e+00 -7.25631298e-01 -1.87145253e+00 | 2.15460618e+00 -7.25631298e-01 -1.87145253e+00 7 -8.86360253e+00 -4.79533929e+00 7.03096271e-01 | -8.86360253e+00 -4.79533929e+00 7.03096271e-01 8 3.83887023e+00 3.47645232e+00 1.11862303e+00 | 3.83887023e+00 3.47645232e+00 1.11862303e+00 9 1.79446435e+00 -3.00596533e+00 -6.04268122e+00 | 1.79446435e+00 -3.00596533e+00 -6.04268122e+00 10 -1.96159354e+00 -1.90850487e-01 4.71212755e+00 | -1.96159354e+00 -1.90850487e-01 4.71212755e+00 11 -5.76138715e+00 -1.24148250e+00 -1.02184486e+00 | -5.76138715e+00 -1.24148250e+00 -1.02184486e+00 12 -3.47168578e-01 2.16823068e+00 2.16871043e+00 | -3.47168578e-01 2.16823068e+00 2.16871043e+00 13 -2.09876465e+00 -6.75617286e-01 -4.92795045e-01 | -2.09876465e+00 -6.75617286e-01 -4.92795045e-01 14 -1.17666956e+00 -5.64035991e+00 1.11427011e+01 | -1.17666956e+00 -5.64035991e+00 1.11427011e+01 15 1.22264256e+00 2.34118636e+00 -1.46352992e+00 | 1.22264256e+00 2.34118636e+00 -1.46352992e+00 16 -6.27300329e-01 4.15317543e-01 7.29496677e-01 | -6.27300329e-01 4.15317543e-01 7.29496677e-01 17 3.76475505e+00 3.23398981e+00 -3.55341402e+00 | 3.76475505e+00 3.23398981e+00 -3.55341402e+00 18 3.85657441e+00 -2.90304026e+00 2.01625960e+00 | 3.85657441e+00 -2.90304026e+00 2.01625960e+00 19 -2.38896277e+00 -3.64824974e+00 2.85000312e+00 | -2.38896277e+00 -3.64824974e+00 2.85000312e+00 20 6.80616745e+00 2.17922483e+00 1.39924201e+00 | 6.80616745e+00 2.17922483e+00 1.39924201e+00 21 -6.69045390e+00 1.02943507e+01 -1.34134941e+01 | -6.69045390e+00 1.02943507e+01 -1.34134941e+01 22 4.68177926e+00 8.43873702e-01 5.94024892e+00 | 4.68177926e+00 8.43873702e-01 5.94024892e+00 23 -1.16294546e+01 8.21357385e+00 -3.03745553e+00 | -1.16294546e+01 8.21357385e+00 -3.03745553e+00 24 -3.31379013e+00 -1.11457893e+00 3.35774853e+00 | -3.31379013e+00 -1.11457893e+00 3.35774853e+00 25 -1.12477174e+00 8.11205929e+00 -5.34791937e+00 | -1.12477174e+00 8.11205929e+00 -5.34791937e+00 26 1.35677906e+00 8.43528845e-01 6.95788383e+00 | 1.35677906e+00 8.43528845e-01 6.95788383e+00 27 -5.05267967e+00 -2.35833051e+00 -2.05112048e+00 | -5.05267967e+00 -2.35833051e+00 -2.05112048e+00 28 3.94687331e+00 -6.85846929e+00 4.43770373e+00 | 3.94687331e+00 -6.85846929e+00 4.43770373e+00 29 -2.33993213e+00 5.42790862e+00 6.09174410e-01 | -2.33993213e+00 5.42790862e+00 6.09174410e-01 30 1.28885631e+00 2.45825943e+00 -2.25988057e+00 | 1.28885631e+00 2.45825943e+00 -2.25988057e+00 31 6.91640685e-01 -3.80188189e+00 -2.32491254e+00 | 6.91640685e-01 -3.80188189e+00 -2.32491254e+00 32 2.12431523e+00 -4.49472757e-02 5.15497906e+00 | 2.12431523e+00 -4.49472757e-02 5.15497906e+00 33 -4.22744154e+00 8.83574465e-01 -4.03869533e+00 | -4.22744154e+00 8.83574465e-01 -4.03869533e+00 34 4.26516852e+00 2.13890238e+00 -3.41849805e+00 | 4.26516852e+00 2.13890238e+00 -3.41849805e+00 35 1.19579315e+00 -1.25414162e+00 4.61411467e+00 | 1.19579315e+00 -1.25414162e+00 4.61411467e+00 36 2.57589904e+00 1.08441566e+00 2.57894060e+00 | 2.57589904e+00 1.08441566e+00 2.57894060e+00 37 1.54386366e+00 -8.85080825e-01 -4.44600818e+00 | 1.54386366e+00 -8.85080825e-01 -4.44600818e+00 38 -4.47959172e+00 -1.39160418e+01 -5.85194737e+00 | -4.47959172e+00 -1.39160418e+01 -5.85194737e+00 39 3.45025150e+00 1.40619099e+01 7.64294536e+00 | 3.45025150e+00 1.40619099e+01 7.64294536e+00 40 -1.02435881e+00 1.81279949e-01 -2.44943892e+00 | -1.02435881e+00 1.81279949e-01 -2.44943892e+00 41 8.81969821e-01 1.61525264e+00 6.52927840e-01 | 8.81969821e-01 1.61525264e+00 6.52927840e-01 42 4.74472766e-01 -4.78517388e-01 1.48126700e+00 | 4.74472766e-01 -4.78517388e-01 1.48126700e+00 43 -2.71545055e+00 9.18797214e-01 -1.04079931e+00 | -2.71545055e+00 9.18797214e-01 -1.04079931e+00 44 -1.31955050e-01 2.74100128e+00 4.96481083e+00 | -1.31955050e-01 2.74100128e+00 4.96481083e+00 45 -4.45003833e-01 -2.88727446e+00 -4.61486594e+00 | -4.45003833e-01 -2.88727446e+00 -4.61486594e+00 46 5.97673628e-01 1.18034324e+00 1.84195103e+00 | 5.97673628e-01 1.18034324e+00 1.84195103e+00 47 -1.63472492e+00 1.35147002e+00 -5.30297144e+00 | -1.63472492e+00 1.35147002e+00 -5.30297144e+00 48 1.41102287e+00 3.24143891e+00 -3.10488545e+00 | 1.41102287e+00 3.24143891e+00 -3.10488545e+00 49 -2.66041259e+00 1.83901438e+00 1.77663178e+00 | -2.66041259e+00 1.83901438e+00 1.77663178e+00 50 9.66387468e+00 -1.06643854e+01 3.17656284e+00 | 9.66387468e+00 -1.06643854e+01 3.17656284e+00 51 4.21863154e-01 -4.64317154e+00 1.96350199e-01 | 4.21863154e-01 -4.64317154e+00 1.96350199e-01 52 1.30592884e+00 2.84606812e+00 -5.01544029e-01 | 1.30592884e+00 2.84606812e+00 -5.01544029e-01 53 7.92341779e-01 -1.64545861e+00 -3.31987429e+00 | 7.92341779e-01 -1.64545861e+00 -3.31987429e+00 54 4.13216962e+00 -1.00284554e+00 -1.93055328e+00 | 4.13216962e+00 -1.00284554e+00 -1.93055328e+00 55 -2.16065908e+00 -1.47129336e+00 -1.98915188e-01 | -2.16065908e+00 -1.47129336e+00 -1.98915188e-01 56 6.23981721e+00 -1.61912478e+01 5.52802816e+00 | 6.23981721e+00 -1.61912478e+01 5.52802816e+00 57 1.58027581e+00 5.58401999e+00 6.42583063e+00 | 1.58027581e+00 5.58401999e+00 6.42583063e+00 58 3.82048606e+00 -1.66670895e+00 4.53384245e-02 | 3.82048606e+00 -1.66670895e+00 4.53384245e-02 59 -1.64275986e+00 -1.64289785e+00 -3.99583891e+00 | -1.64275986e+00 -1.64289785e+00 -3.99583891e+00 60 1.65501281e-01 -2.17364324e+00 2.88458711e+00 | 1.65501281e-01 -2.17364324e+00 2.88458711e+00 61 -4.16557693e+00 -1.13017944e+00 -1.13061581e+00 | -4.16557693e+00 -1.13017944e+00 -1.13061581e+00 62 -4.24476647e+00 8.06139634e-01 -2.38338293e-01 | -4.24476647e+00 8.06139634e-01 -2.38338293e-01 63 7.29438725e-01 -2.95662273e+00 -1.71488332e+00 | 7.29438725e-01 -2.95662273e+00 -1.71488332e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 15, 40, 9, 36, 23, 62, 57, 27, 3, 38, 21, 52, 44, 39, 1, 63, 28, 50, 41, 55, 11, 45, 5, 46, 34, 0, 8, 17, 37, 60, 43, 33, 32, 25, 48, 4, 29, 10, 14, 2, 19, 59, 31, 13, 22, 24, 49, 35, 47, 18, 61, 12, 56, 58, 20, 53, 7, 54, 42, 30, 51, 6, 16] 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)) = 16079.720732480038 V(r_1,...,r_N) = 16079.720732480044 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.53728217e-01 -3.24038943e+00 -7.35263359e-01 | -4.53728217e-01 -3.24038943e+00 -7.35263359e-01 1 3.53675576e+01 -4.68636738e+01 -5.20756440e+01 | 3.53675576e+01 -4.68636738e+01 -5.20756440e+01 2 1.35738059e+01 5.10485227e+00 -6.87640698e+00 | 1.35738059e+01 5.10485227e+00 -6.87640698e+00 3 -2.31425864e+03 1.27701868e+03 -8.14746627e+02 | -2.31425864e+03 1.27701868e+03 -8.14746627e+02 4 3.27091880e+00 -4.09293188e+00 1.43845660e+00 | 3.27091880e+00 -4.09293188e+00 1.43845660e+00 5 1.01418629e+02 -2.38235862e+01 3.30877949e+00 | 1.01418629e+02 -2.38235862e+01 3.30877949e+00 6 -5.21727668e+01 5.18077077e+01 5.75724857e+01 | -5.21727668e+01 5.18077077e+01 5.75724857e+01 7 -2.22517843e+02 2.74766915e+02 -1.37012650e+02 | -2.22517843e+02 2.74766915e+02 -1.37012650e+02 8 -1.22081536e+02 -2.35807502e+01 1.78216575e+01 | -1.22081536e+02 -2.35807502e+01 1.78216575e+01 9 9.96870979e+01 -1.10921775e+01 -5.08536407e+00 | 9.96870979e+01 -1.10921775e+01 -5.08536407e+00 10 1.13804687e+01 1.44692928e+01 -2.46576936e+01 | 1.13804687e+01 1.44692928e+01 -2.46576936e+01 11 1.12848774e+02 -1.34369227e+02 -1.46444521e+02 | 1.12848774e+02 -1.34369227e+02 -1.46444521e+02 12 -3.60297993e+00 -5.03939779e+00 -1.14580390e+00 | -3.60297993e+00 -5.03939779e+00 -1.14580390e+00 13 2.39510218e+01 -1.30459867e+01 -2.05231584e+01 | 2.39510218e+01 -1.30459867e+01 -2.05231584e+01 14 1.97842288e+03 -1.64835536e+03 7.92998381e+02 | 1.97842288e+03 -1.64835536e+03 7.92998381e+02 15 2.74443540e+02 1.15959916e+02 3.10631165e+02 | 2.74443540e+02 1.15959916e+02 3.10631165e+02 16 -1.51118027e+03 -5.66138719e+02 -4.97523491e+03 | -1.51118027e+03 -5.66138719e+02 -4.97523491e+03 17 1.51150238e+03 5.67801042e+02 4.97650611e+03 | 1.51150238e+03 5.67801042e+02 4.97650611e+03 18 -6.72327328e+01 -4.67048982e+01 -2.74837980e+01 | -6.72327328e+01 -4.67048982e+01 -2.74837980e+01 19 6.34130777e+01 7.91929774e+01 -6.37951652e+01 | 6.34130777e+01 7.91929774e+01 -6.37951652e+01 20 -1.54597075e+01 -1.91595621e+01 -1.99297501e+01 | -1.54597075e+01 -1.91595621e+01 -1.99297501e+01 21 6.44137308e+02 -3.68526868e+02 -5.85821991e+01 | 6.44137308e+02 -3.68526868e+02 -5.85821991e+01 22 8.99835042e-01 -6.40284824e-01 -3.42926458e-01 | 8.99835042e-01 -6.40284824e-01 -3.42926458e-01 23 -2.01045343e+00 3.53233726e+00 -1.36614960e+00 | -2.01045343e+00 3.53233726e+00 -1.36614960e+00 24 5.69181259e+01 2.55453127e+02 -2.89524769e+02 | 5.69181259e+01 2.55453127e+02 -2.89524769e+02 25 -2.34840601e+02 -2.07011731e+02 3.50110124e+02 | -2.34840601e+02 -2.07011731e+02 3.50110124e+02 26 1.26351088e+02 3.23889134e+02 -4.02674244e+02 | 1.26351088e+02 3.23889134e+02 -4.02674244e+02 27 2.54827286e+01 1.25929530e+01 -6.47858178e+00 | 2.54827286e+01 1.25929530e+01 -6.47858178e+00 28 -1.05303947e+02 -7.41882191e+01 6.90899473e+01 | -1.05303947e+02 -7.41882191e+01 6.90899473e+01 29 1.02548097e+02 9.97278057e+01 1.31819657e+02 | 1.02548097e+02 9.97278057e+01 1.31819657e+02 30 6.28101253e+00 9.92791052e+00 3.84454853e+01 | 6.28101253e+00 9.92791052e+00 3.84454853e+01 31 -7.03143121e+00 6.44238253e+00 1.38796315e+01 | -7.03143121e+00 6.44238253e+00 1.38796315e+01 32 8.83743373e-01 1.90553410e-01 4.13872683e-01 | 8.83743373e-01 1.90553410e-01 4.13872683e-01 33 -7.69795400e+00 4.91872376e+00 -1.27478194e+00 | -7.69795400e+00 4.91872376e+00 -1.27478194e+00 34 9.82150903e+01 -1.89248568e+02 1.27017446e+02 | 9.82150903e+01 -1.89248568e+02 1.27017446e+02 35 2.55266893e+01 -5.57038777e+01 -3.27333458e+01 | 2.55266893e+01 -5.57038777e+01 -3.27333458e+01 36 4.82482105e+00 -8.98048929e+00 2.87581797e+00 | 4.82482105e+00 -8.98048929e+00 2.87581797e+00 37 1.99619134e-01 8.57069542e-01 -8.60228487e-01 | 1.99619134e-01 8.57069542e-01 -8.60228487e-01 38 -3.35338049e+04 -1.80240360e+04 -2.79561943e+04 | -3.35338049e+04 -1.80240360e+04 -2.79561943e+04 39 3.35329931e+04 1.80237338e+04 2.79572361e+04 | 3.35329931e+04 1.80237338e+04 2.79572361e+04 40 2.59025714e+01 -6.30178375e+01 1.96966820e+00 | 2.59025714e+01 -6.30178375e+01 1.96966820e+00 41 -2.73476676e+01 6.37760535e+01 -2.73489658e+01 | -2.73476676e+01 6.37760535e+01 -2.73489658e+01 42 -1.75041618e+01 1.33409748e+01 2.33099706e+01 | -1.75041618e+01 1.33409748e+01 2.33099706e+01 43 2.20606082e+00 1.73145835e+00 3.64321392e+00 | 2.20606082e+00 1.73145835e+00 3.64321392e+00 44 3.55535380e+01 -7.34475731e+01 1.67042607e+01 | 3.55535380e+01 -7.34475731e+01 1.67042607e+01 45 -1.11572069e+00 3.91018205e-01 -1.62508431e+00 | -1.11572069e+00 3.91018205e-01 -1.62508431e+00 46 -3.79819459e+02 -1.56136167e+03 -4.12301389e+02 | -3.79819459e+02 -1.56136167e+03 -4.12301389e+02 47 4.07981719e+02 1.50474075e+03 4.16908577e+02 | 4.07981719e+02 1.50474075e+03 4.16908577e+02 48 -4.23581977e+00 7.20371562e-01 8.81630722e-01 | -4.23581977e+00 7.20371562e-01 8.81630722e-01 49 6.24753459e+00 -1.63707029e+00 -3.93961758e+00 | 6.24753459e+00 -1.63707029e+00 -3.93961758e+00 50 -6.57946464e+02 3.85581272e+02 9.49329746e+01 | -6.57946464e+02 3.85581272e+02 9.49329746e+01 51 -1.46045720e+00 9.02872507e-01 -6.64911528e-01 | -1.46045720e+00 9.02872507e-01 -6.64911528e-01 52 -2.92251040e+01 5.96103408e+01 2.68198074e+01 | -2.92251040e+01 5.96103408e+01 2.68198074e+01 53 -7.25474787e+01 4.37886389e+00 6.50180008e+01 | -7.25474787e+01 4.37886389e+00 6.50180008e+01 54 -8.21698464e+00 -1.15029915e+00 7.14667007e+00 | -8.21698464e+00 -1.15029915e+00 7.14667007e+00 55 3.29815826e+00 2.32661520e+00 -7.57174630e-03 | 3.29815826e+00 2.32661520e+00 -7.57174630e-03 56 1.35092889e+01 -5.32543111e+01 2.96282963e+01 | 1.35092889e+01 -5.32543111e+01 2.96282963e+01 57 5.06468169e+01 -6.80700163e+01 -4.14823887e+01 | 5.06468169e+01 -6.80700163e+01 -4.14823887e+01 58 1.71095364e+01 2.07660013e+01 -2.09183346e+01 | 1.71095364e+01 2.07660013e+01 -2.09183346e+01 59 -1.06420137e+00 -8.27850796e-01 -4.33486847e-01 | -1.06420137e+00 -8.27850796e-01 -4.33486847e-01 60 -5.58956476e+04 -6.02136367e+04 -3.67827197e+04 | -5.58956476e+04 -6.02136367e+04 -3.67827197e+04 61 5.58954996e+04 6.02131172e+04 3.67824352e+04 | 5.58954996e+04 6.02131172e+04 3.67824352e+04 62 -3.04988532e+01 9.54323647e+01 -8.84224346e+00 | -3.04988532e+01 9.54323647e+01 -8.84224346e+00 63 1.37833327e+01 1.60425829e+01 2.54986441e+01 | 1.37833327e+01 1.60425829e+01 2.54986441e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Al Mn Pd (Configuration in file "config-AlMnPd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [36, 29, 24, 27, 14, 48, 54, 52, 46, 32, 44, 15, 16, 51, 4, 11, 12, 19, 43, 17, 55, 25, 30, 50, 2, 21, 59, 3, 62, 1, 22, 41, 9, 38, 37, 60, 0, 34, 33, 61, 58, 31, 47, 18, 10, 63, 8, 42, 5, 56, 23, 13, 7, 53, 6, 20, 49, 57, 40, 26, 35, 39, 28, 45] 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)) = 577.1332082453252 V(r_1,...,r_N) = 577.1332082453247 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 -2.29931135e+00 -3.37989830e+00 -8.56362854e+00 | -2.29931135e+00 -3.37989830e+00 -8.56362854e+00 1 -4.69169040e+00 5.28991154e+00 3.75176857e+00 | -4.69169040e+00 5.28991154e+00 3.75176857e+00 2 -1.17061397e+00 5.41544006e-01 -7.33664068e-01 | -1.17061397e+00 5.41544006e-01 -7.33664068e-01 3 -7.70071081e+00 -1.05253207e+01 -5.04205776e-01 | -7.70071081e+00 -1.05253207e+01 -5.04205776e-01 4 6.23282555e+00 -3.80345010e+00 3.91951304e+00 | 6.23282555e+00 -3.80345010e+00 3.91951304e+00 5 -1.77164500e-01 -1.62174795e+00 -6.94641448e+00 | -1.77164500e-01 -1.62174795e+00 -6.94641448e+00 6 -1.01995684e+01 -9.44484626e-01 -4.04238138e+00 | -1.01995684e+01 -9.44484626e-01 -4.04238138e+00 7 7.07839929e+00 -9.00973205e+00 8.09698970e+00 | 7.07839929e+00 -9.00973205e+00 8.09698970e+00 8 -2.67277450e+01 -1.87416852e+01 -1.27157388e+01 | -2.67277450e+01 -1.87416852e+01 -1.27157388e+01 9 1.46825844e+01 2.48913733e+01 9.54337750e+00 | 1.46825844e+01 2.48913733e+01 9.54337750e+00 10 7.80559382e+00 3.73719631e+00 -5.57010166e+00 | 7.80559382e+00 3.73719631e+00 -5.57010166e+00 11 -6.27194599e-01 5.96505353e-01 3.05630129e-01 | -6.27194599e-01 5.96505353e-01 3.05630129e-01 12 3.48875884e+00 -9.15699638e+00 9.81047210e+00 | 3.48875884e+00 -9.15699638e+00 9.81047210e+00 13 1.98897319e-01 -4.74242333e-01 -1.33698984e+00 | 1.98897319e-01 -4.74242333e-01 -1.33698984e+00 14 6.02996594e-01 -4.29038074e-01 2.86038649e+00 | 6.02996594e-01 -4.29038074e-01 2.86038649e+00 15 -2.47536939e+01 7.86078122e+00 -2.53573630e+01 | -2.47536939e+01 7.86078122e+00 -2.53573630e+01 16 2.32979911e+00 2.86493804e+00 3.61643924e+00 | 2.32979911e+00 2.86493804e+00 3.61643924e+00 17 -2.51469204e+00 -1.56021649e+00 -2.12611254e+00 | -2.51469204e+00 -1.56021649e+00 -2.12611254e+00 18 -7.85755454e-01 -6.98763856e-01 -5.05883851e-01 | -7.85755454e-01 -6.98763856e-01 -5.05883851e-01 19 3.66693974e+00 1.23215774e+00 1.09007511e+00 | 3.66693974e+00 1.23215774e+00 1.09007511e+00 20 4.50866381e+00 1.00779158e+01 -4.78733415e+00 | 4.50866381e+00 1.00779158e+01 -4.78733415e+00 21 9.22865501e+00 -9.00703306e+00 1.45199865e+00 | 9.22865501e+00 -9.00703306e+00 1.45199865e+00 22 -6.40845922e-01 -3.41862729e+00 -1.64932235e+00 | -6.40845922e-01 -3.41862729e+00 -1.64932235e+00 23 -1.57022014e+01 1.03305483e+01 -4.22754894e+00 | -1.57022014e+01 1.03305483e+01 -4.22754894e+00 24 -5.66528988e+00 1.15895813e+01 -1.42532085e+01 | -5.66528988e+00 1.15895813e+01 -1.42532085e+01 25 -2.37183416e+01 -1.21343060e+01 -3.72401550e+01 | -2.37183416e+01 -1.21343060e+01 -3.72401550e+01 26 3.00594812e-01 -8.14813522e-01 -2.61761948e+00 | 3.00594812e-01 -8.14813522e-01 -2.61761948e+00 27 2.50900364e+00 3.21114439e+00 -8.42584359e-02 | 2.50900364e+00 3.21114439e+00 -8.42584359e-02 28 3.56245317e+01 8.30587385e+00 5.24173027e+01 | 3.56245317e+01 8.30587385e+00 5.24173027e+01 29 -1.26025200e-01 -1.57121562e+00 1.55577965e+00 | -1.26025200e-01 -1.57121562e+00 1.55577965e+00 30 -5.02251429e+00 -9.24985630e+00 -3.00355398e+00 | -5.02251429e+00 -9.24985630e+00 -3.00355398e+00 31 2.37205465e+00 1.07114097e+01 2.66735137e-01 | 2.37205465e+00 1.07114097e+01 2.66735137e-01 32 4.13942005e-01 8.04531083e-01 1.03378671e+00 | 4.13942005e-01 8.04531083e-01 1.03378671e+00 33 -5.06454986e+01 2.78240961e+01 -9.13011453e+01 | -5.06454986e+01 2.78240961e+01 -9.13011453e+01 34 2.88526620e+01 5.12963561e+01 -3.48171782e+01 | 2.88526620e+01 5.12963561e+01 -3.48171782e+01 35 6.59925591e+00 -6.01414563e+00 5.43922261e+00 | 6.59925591e+00 -6.01414563e+00 5.43922261e+00 36 1.62589503e+01 -7.50607003e+01 1.30716142e+02 | 1.62589503e+01 -7.50607003e+01 1.30716142e+02 37 6.83706134e-01 1.89310181e+00 2.29451637e+00 | 6.83706134e-01 1.89310181e+00 2.29451637e+00 38 1.08856301e+00 8.58594706e-02 -3.78779174e-02 | 1.08856301e+00 8.58594706e-02 -3.78779174e-02 39 7.51153405e+00 -2.20828061e+01 4.62725594e+01 | 7.51153405e+00 -2.20828061e+01 4.62725594e+01 40 5.16873402e+00 -1.13726966e+00 1.12607479e+00 | 5.16873402e+00 -1.13726966e+00 1.12607479e+00 41 -1.15793476e+01 1.14317248e+01 3.33639755e-01 | -1.15793476e+01 1.14317248e+01 3.33639755e-01 42 2.02714283e+01 -1.74997785e+01 4.89146765e+00 | 2.02714283e+01 -1.74997785e+01 4.89146765e+00 43 1.37904400e+03 -6.60067961e+02 -1.57122682e+03 | 1.37904400e+03 -6.60067961e+02 -1.57122682e+03 44 2.46846905e+00 -2.26350179e+01 8.28607432e+00 | 2.46846905e+00 -2.26350179e+01 8.28607432e+00 45 -6.39603295e-01 8.52484775e-01 -9.62428980e-01 | -6.39603295e-01 8.52484775e-01 -9.62428980e-01 46 -2.28894100e+01 -2.25993307e+01 -1.80579827e+01 | -2.28894100e+01 -2.25993307e+01 -1.80579827e+01 47 1.97276970e+01 2.03907586e+01 1.90915527e+01 | 1.97276970e+01 2.03907586e+01 1.90915527e+01 48 -1.03782810e+01 -1.48008571e+01 -7.06725336e+00 | -1.03782810e+01 -1.48008571e+01 -7.06725336e+00 49 7.90670151e+00 1.12674154e+01 9.12766693e+00 | 7.90670151e+00 1.12674154e+01 9.12766693e+00 50 1.72301754e+01 -4.22631786e+00 4.74438326e+00 | 1.72301754e+01 -4.22631786e+00 4.74438326e+00 51 -1.88451871e+01 7.56639711e+00 -1.58763525e+01 | -1.88451871e+01 7.56639711e+00 -1.58763525e+01 52 -1.40194325e+01 2.53132496e+01 -4.18188446e+01 | -1.40194325e+01 2.53132496e+01 -4.18188446e+01 53 -2.67493438e+00 -2.53514028e+00 -1.53271720e+00 | -2.67493438e+00 -2.53514028e+00 -1.53271720e+00 54 -6.08294502e+02 -3.98035657e+02 -2.11241030e+02 | -6.08294502e+02 -3.98035657e+02 -2.11241030e+02 55 6.08004802e+02 3.98295423e+02 2.12191925e+02 | 6.08004802e+02 3.98295423e+02 2.12191925e+02 56 -5.08826120e+00 1.05267045e+01 -1.06823322e+01 | -5.08826120e+00 1.05267045e+01 -1.06823322e+01 57 -2.91736844e+00 -6.93076751e-01 4.74023194e-01 | -2.91736844e+00 -6.93076751e-01 4.74023194e-01 58 6.00088701e-01 3.51920060e+00 -2.67814755e+00 | 6.00088701e-01 3.51920060e+00 -2.67814755e+00 59 -8.92656722e-01 -1.83086070e+00 5.75137818e-01 | -8.92656722e-01 -1.83086070e+00 5.75137818e-01 60 -1.35918638e+03 6.81726371e+02 1.58391623e+03 | -1.35918638e+03 6.81726371e+02 1.58391623e+03 61 -9.44238168e-01 7.45898626e-01 -9.58939320e-01 | -9.44238168e-01 7.45898626e-01 -9.58939320e-01 62 -2.19343480e+02 -1.16902664e+03 -1.81564326e+03 | -2.19343480e+02 -1.16902664e+03 -1.81564326e+03 63 2.38400933e+02 1.16000653e+03 1.83096692e+03 | 2.38400933e+02 1.16000653e+03 1.83096692e+03 ------------------------------------------------------------------------------------------------------------------------- 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.