Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2018-12-15 06:38:01) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [51, 38, 49, 36, 27, 18, 30, 46, 22, 15, 58, 34, 14, 59, 12, 9, 20, 35, 5, 47, 16, 50, 8, 61, 29, 45, 60, 4, 43, 24, 6, 54, 44, 56, 11, 17, 3, 63, 1, 42, 55, 52, 39, 28, 32, 25, 7, 19, 62, 2, 21, 0, 41, 57, 31, 40, 33, 53, 10, 13, 26, 23, 48, 37] 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)) = 539.729393029 V(r_1,...,r_N) = 539.729393029 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 = [63, 61, 18, 34, 6, 35, 4, 15, 46, 17, 40, 28, 38, 60, 41, 7, 62, 9, 2, 50, 27, 30, 54, 53, 29, 55, 37, 20, 11, 24, 21, 48, 58, 57, 3, 5, 42, 26, 12, 43, 10, 14, 36, 39, 47, 52, 8, 44, 31, 59, 19, 56, 45, 23, 22, 25, 51, 33, 32, 49, 13, 1, 16, 0] 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)) = -234.870119788 V(r_1,...,r_N) = -234.870119788 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.47284014e+00 1.67315404e+00 2.35327429e+00 | 3.47284014e+00 1.67315404e+00 2.35327429e+00 1 -4.28783270e+00 -1.91530540e+00 -3.85574047e-01 | -4.28783270e+00 -1.91530540e+00 -3.85574047e-01 2 -1.07130515e+00 5.52008515e+00 7.52249599e-01 | -1.07130515e+00 5.52008515e+00 7.52249599e-01 3 5.72645507e-01 4.04731193e-01 1.06069775e+00 | 5.72645507e-01 4.04731193e-01 1.06069775e+00 4 2.84165913e+00 -7.85918944e-02 2.46165895e+00 | 2.84165913e+00 -7.85918944e-02 2.46165895e+00 5 3.25105094e+00 -2.08365243e+00 1.24012245e-01 | 3.25105094e+00 -2.08365243e+00 1.24012245e-01 6 1.49319565e+00 -2.00234919e+00 2.53971008e+00 | 1.49319565e+00 -2.00234919e+00 2.53971008e+00 7 -2.04442030e+00 1.89816002e+00 2.41146354e+00 | -2.04442030e+00 1.89816002e+00 2.41146354e+00 8 1.03164286e+00 -4.31801683e-01 1.21571816e+00 | 1.03164286e+00 -4.31801683e-01 1.21571816e+00 9 -3.48369098e+01 1.29340811e+01 -1.76708644e+01 | -3.48369098e+01 1.29340811e+01 -1.76708644e+01 10 2.26818193e-01 1.41425901e+00 4.08101432e+00 | 2.26818193e-01 1.41425901e+00 4.08101432e+00 11 -5.17697657e+00 2.25685305e+00 8.65724923e-01 | -5.17697657e+00 2.25685305e+00 8.65724923e-01 12 3.42663444e+01 -1.22623858e+01 1.44141273e+01 | 3.42663444e+01 -1.22623858e+01 1.44141273e+01 13 -3.98366114e-01 2.08004916e+00 2.70109204e+00 | -3.98366114e-01 2.08004916e+00 2.70109204e+00 14 -2.23862726e+00 3.41556528e+00 -1.81108637e+00 | -2.23862726e+00 3.41556528e+00 -1.81108637e+00 15 1.68660924e+01 -4.05053119e+00 -1.11507214e+01 | 1.68660924e+01 -4.05053119e+00 -1.11507214e+01 16 2.67701256e+00 2.42183955e+00 1.56005985e+00 | 2.67701256e+00 2.42183955e+00 1.56005985e+00 17 3.85322007e-01 4.74009725e-01 1.00020216e-02 | 3.85322007e-01 4.74009725e-01 1.00020216e-02 18 -1.07290495e+00 7.39018480e-01 9.47945379e-01 | -1.07290495e+00 7.39018480e-01 9.47945379e-01 19 2.43609199e-02 1.04291491e+00 -1.95523347e-01 | 2.43609199e-02 1.04291491e+00 -1.95523347e-01 20 -2.56308300e+00 -2.91430360e+00 -3.85212176e+00 | -2.56308300e+00 -2.91430360e+00 -3.85212176e+00 21 2.00656058e-01 8.77842711e-01 6.40129918e+00 | 2.00656058e-01 8.77842711e-01 6.40129918e+00 22 4.25040045e+00 1.59349104e+00 -1.34361631e+00 | 4.25040045e+00 1.59349104e+00 -1.34361631e+00 23 -3.30884196e+00 -4.64750291e+00 -6.01960977e-01 | -3.30884196e+00 -4.64750291e+00 -6.01960977e-01 24 1.74945509e+00 -2.29792317e+00 3.80391336e+00 | 1.74945509e+00 -2.29792317e+00 3.80391336e+00 25 3.07217918e+00 1.52718295e+00 -1.05753988e-02 | 3.07217918e+00 1.52718295e+00 -1.05753988e-02 26 5.62707691e+00 -5.10790303e-01 -6.88574306e+00 | 5.62707691e+00 -5.10790303e-01 -6.88574306e+00 27 -1.78465096e+00 -1.61289630e+00 -1.75284935e+00 | -1.78465096e+00 -1.61289630e+00 -1.75284935e+00 28 2.52337612e+00 -1.71533260e+00 -1.08594262e+00 | 2.52337612e+00 -1.71533260e+00 -1.08594262e+00 29 -4.59763508e+00 1.83974655e+00 5.86526486e-01 | -4.59763508e+00 1.83974655e+00 5.86526486e-01 30 -7.50725713e+00 -4.15963799e-01 1.03962120e+01 | -7.50725713e+00 -4.15963799e-01 1.03962120e+01 31 1.36247477e+00 -2.87169073e+00 -1.81259053e+00 | 1.36247477e+00 -2.87169073e+00 -1.81259053e+00 32 2.23053555e+00 4.85427744e+00 1.13630654e+00 | 2.23053555e+00 4.85427744e+00 1.13630654e+00 33 -1.27574905e-01 -2.52031508e+00 -3.02129589e+00 | -1.27574905e-01 -2.52031508e+00 -3.02129589e+00 34 1.94086982e+00 -2.27125950e+01 -6.93347426e+00 | 1.94086982e+00 -2.27125950e+01 -6.93347426e+00 35 -8.93838706e-01 1.99139986e+01 4.59832120e+00 | -8.93838706e-01 1.99139986e+01 4.59832120e+00 36 1.71061508e+00 3.37897735e+00 2.21803098e-01 | 1.71061508e+00 3.37897735e+00 2.21803098e-01 37 1.85525661e+00 -7.02341362e-01 -4.58637050e+00 | 1.85525661e+00 -7.02341362e-01 -4.58637050e+00 38 3.52459734e+00 5.17637771e+00 2.24525677e+00 | 3.52459734e+00 5.17637771e+00 2.24525677e+00 39 -2.06817172e+00 2.93490036e-01 -5.14750878e+00 | -2.06817172e+00 2.93490036e-01 -5.14750878e+00 40 -4.23102489e+00 3.62221113e+00 1.32575437e+00 | -4.23102489e+00 3.62221113e+00 1.32575437e+00 41 3.34339830e+00 -1.79713231e+00 -2.92037542e-01 | 3.34339830e+00 -1.79713231e+00 -2.92037542e-01 42 4.25660667e-01 3.80775461e-01 1.16069800e+00 | 4.25660667e-01 3.80775461e-01 1.16069800e+00 43 8.09333361e+00 -2.48328402e+01 -1.09299921e+01 | 8.09333361e+00 -2.48328402e+01 -1.09299921e+01 44 -5.53145427e-03 4.51182615e+00 2.40136441e+00 | -5.53145427e-03 4.51182615e+00 2.40136441e+00 45 -2.89818004e+00 -3.78888302e+00 -4.15958195e+00 | -2.89818004e+00 -3.78888302e+00 -4.15958195e+00 46 -2.21353305e+00 -2.27904421e+00 3.60527217e+00 | -2.21353305e+00 -2.27904421e+00 3.60527217e+00 47 -3.69533599e+00 2.63080281e+00 -3.74293571e+00 | -3.69533599e+00 2.63080281e+00 -3.74293571e+00 48 -3.05786466e+00 -8.16263616e+00 -6.95916586e+00 | -3.05786466e+00 -8.16263616e+00 -6.95916586e+00 49 5.64574880e+00 5.49877044e+00 5.30603204e+00 | 5.64574880e+00 5.49877044e+00 5.30603204e+00 50 2.33281130e+00 -2.33284203e+00 -1.07681148e+00 | 2.33281130e+00 -2.33284203e+00 -1.07681148e+00 51 -5.33878921e+00 2.28111739e+00 -5.56202915e+00 | -5.33878921e+00 2.28111739e+00 -5.56202915e+00 52 -1.47723605e+00 -1.02455750e+00 3.33990310e+00 | -1.47723605e+00 -1.02455750e+00 3.33990310e+00 53 3.58540929e+00 -2.77326034e+00 -3.43990394e+00 | 3.58540929e+00 -2.77326034e+00 -3.43990394e+00 54 1.71834466e+00 7.39232423e-01 -1.46260855e+00 | 1.71834466e+00 7.39232423e-01 -1.46260855e+00 55 -1.68985848e+00 -2.53134617e-01 2.90708045e-01 | -1.68985848e+00 -2.53134617e-01 2.90708045e-01 56 -1.53737469e+01 4.57087108e+00 9.67319415e+00 | -1.53737469e+01 4.57087108e+00 9.67319415e+00 57 -8.56547355e-01 1.07545848e-01 2.44350934e+00 | -8.56547355e-01 1.07545848e-01 2.44350934e+00 58 1.70140493e+00 3.13789803e-01 -2.53279800e+00 | 1.70140493e+00 3.13789803e-01 -2.53279800e+00 59 -4.35833190e-01 -2.46738614e+00 -3.56673875e+00 | -4.35833190e-01 -2.46738614e+00 -3.56673875e+00 60 -1.28461412e+01 2.26706427e+01 1.00609959e+01 | -1.28461412e+01 2.26706427e+01 1.00609959e+01 61 1.15135597e+00 -2.39971905e-01 1.34145309e+00 | 1.15135597e+00 -2.39971905e-01 1.34145309e+00 62 5.83880448e+00 -5.64154268e+00 6.53661695e+00 | 5.83880448e+00 -5.64154268e+00 6.53661695e+00 63 -2.89473081e+00 -1.71818675e+00 -2.40146857e+00 | -2.89473081e+00 -1.71818675e+00 -2.40146857e+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 = [45, 7, 31, 35, 61, 54, 10, 1, 26, 32, 6, 51, 16, 48, 27, 44, 12, 34, 23, 58, 57, 38, 39, 18, 33, 41, 8, 14, 46, 36, 62, 2, 9, 24, 17, 3, 29, 50, 21, 22, 47, 25, 49, 52, 15, 0, 28, 40, 13, 42, 37, 11, 43, 56, 5, 59, 53, 20, 19, 55, 63, 4, 30, 60] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 17007.9363569 V(r_1,...,r_N) = 17007.9363569 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 -9.49705184e+01 -1.47475211e+02 -2.35483545e+02 | -9.49705184e+01 -1.47475211e+02 -2.35483545e+02 1 1.02481378e+02 1.41575943e+02 2.23911473e+02 | 1.02481378e+02 1.41575943e+02 2.23911473e+02 2 2.36977227e+02 -1.04399124e+03 -2.96696255e+03 | 2.36977227e+02 -1.04399124e+03 -2.96696255e+03 3 -2.41767203e+02 7.28799240e+02 2.67906695e+03 | -2.41767203e+02 7.28799240e+02 2.67906695e+03 4 3.26071907e-01 -1.63862203e+00 3.81617718e-01 | 3.26071907e-01 -1.63862203e+00 3.81617718e-01 5 -1.12048221e+01 6.63134542e+00 -1.28030697e+01 | -1.12048221e+01 6.63134542e+00 -1.28030697e+01 6 -7.60543684e+00 6.78604796e+00 9.68883143e+00 | -7.60543684e+00 6.78604796e+00 9.68883143e+00 7 -1.73844478e+01 -3.40480932e+00 7.06163720e+00 | -1.73844478e+01 -3.40480932e+00 7.06163720e+00 8 -6.28113999e-01 -8.53839085e+00 -4.46755550e+00 | -6.28113999e-01 -8.53839085e+00 -4.46755550e+00 9 1.22743624e+01 -3.45569650e+01 -5.11264704e+01 | 1.22743624e+01 -3.45569650e+01 -5.11264704e+01 10 2.94854132e+01 1.14535428e+01 -2.47369720e+01 | 2.94854132e+01 1.14535428e+01 -2.47369720e+01 11 3.96226149e+00 -3.12842626e+00 -5.28754527e+00 | 3.96226149e+00 -3.12842626e+00 -5.28754527e+00 12 -1.61695135e+02 -1.50506720e+02 9.25829178e+00 | -1.61695135e+02 -1.50506720e+02 9.25829178e+00 13 1.61104228e+02 1.49893116e+02 -6.21823590e+00 | 1.61104228e+02 1.49893116e+02 -6.21823590e+00 14 -4.22573006e+01 3.33146078e+01 7.82698267e+01 | -4.22573006e+01 3.33146078e+01 7.82698267e+01 15 -6.38405812e+02 -5.12930311e+02 2.17318717e+02 | -6.38405812e+02 -5.12930311e+02 2.17318717e+02 16 -2.47398036e+00 -2.86372591e+01 -1.70127946e+01 | -2.47398036e+00 -2.86372591e+01 -1.70127946e+01 17 -3.37314881e+01 1.26234177e+01 4.23947552e+01 | -3.37314881e+01 1.26234177e+01 4.23947552e+01 18 3.81091921e+01 1.50838075e+01 -2.68961514e+01 | 3.81091921e+01 1.50838075e+01 -2.68961514e+01 19 -1.82068919e-01 6.24988355e-01 6.24599687e-01 | -1.82068919e-01 6.24988355e-01 6.24599687e-01 20 1.11811111e+01 2.39391430e+02 1.90851290e+02 | 1.11811111e+01 2.39391430e+02 1.90851290e+02 21 1.17951729e+01 8.36241937e+01 8.18427500e+01 | 1.17951729e+01 8.36241937e+01 8.18427500e+01 22 -1.72336672e+01 -3.95542128e+00 -7.72211900e+00 | -1.72336672e+01 -3.95542128e+00 -7.72211900e+00 23 1.59781491e+01 6.57818943e+00 6.69406228e+00 | 1.59781491e+01 6.57818943e+00 6.69406228e+00 24 -1.66085959e+02 -2.18091433e+02 -1.03011615e+02 | -1.66085959e+02 -2.18091433e+02 -1.03011615e+02 25 -1.54288789e+04 -3.40805267e+03 4.76588541e+03 | -1.54288789e+04 -3.40805267e+03 4.76588541e+03 26 1.55995939e+04 3.61848312e+03 -4.67730343e+03 | 1.55995939e+04 3.61848312e+03 -4.67730343e+03 27 -2.28130163e-01 -5.92040689e-01 -5.37503570e-01 | -2.28130163e-01 -5.92040689e-01 -5.37503570e-01 28 6.27172300e+02 5.04013109e+02 -2.21339316e+02 | 6.27172300e+02 5.04013109e+02 -2.21339316e+02 29 2.06211137e+01 2.55235907e+00 -4.55409318e+00 | 2.06211137e+01 2.55235907e+00 -4.55409318e+00 30 -7.94753961e+00 -6.68358927e-02 1.23818515e+01 | -7.94753961e+00 -6.68358927e-02 1.23818515e+01 31 4.32265643e-01 5.42445904e+00 3.45417578e+00 | 4.32265643e-01 5.42445904e+00 3.45417578e+00 32 -4.10118926e+00 -1.32962491e+01 -1.17745514e+01 | -4.10118926e+00 -1.32962491e+01 -1.17745514e+01 33 -2.70351759e+03 1.05226552e+04 -1.47427425e+04 | -2.70351759e+03 1.05226552e+04 -1.47427425e+04 34 6.51105614e+00 1.27319699e+01 2.17053321e+00 | 6.51105614e+00 1.27319699e+01 2.17053321e+00 35 1.18588706e+02 -3.68751946e+01 -4.11949526e+01 | 1.18588706e+02 -3.68751946e+01 -4.11949526e+01 36 2.69992237e+03 -1.05364076e+04 1.47494555e+04 | 2.69992237e+03 -1.05364076e+04 1.47494555e+04 37 3.44458716e-02 3.35580048e-01 -5.11043711e-01 | 3.44458716e-02 3.35580048e-01 -5.11043711e-01 38 1.56119929e+00 1.30811889e+01 1.12703237e+01 | 1.56119929e+00 1.30811889e+01 1.12703237e+01 39 -7.25957245e-01 -1.69341897e+00 2.04414589e+00 | -7.25957245e-01 -1.69341897e+00 2.04414589e+00 40 4.95674819e+00 -2.30977293e+01 3.91188644e+00 | 4.95674819e+00 -2.30977293e+01 3.91188644e+00 41 2.04126664e+04 -1.87847293e+04 -1.98756829e+04 | 2.04126664e+04 -1.87847293e+04 -1.98756829e+04 42 -2.26492098e+01 -2.68123011e+01 -4.84226096e+01 | -2.26492098e+01 -2.68123011e+01 -4.84226096e+01 43 3.02179004e+01 6.11043571e+01 9.71941462e+00 | 3.02179004e+01 6.11043571e+01 9.71941462e+00 44 -5.35884262e+01 -7.61393400e+01 -1.54570069e+01 | -5.35884262e+01 -7.61393400e+01 -1.54570069e+01 45 5.49247096e+01 3.69248964e+01 4.79959656e+01 | 5.49247096e+01 3.69248964e+01 4.79959656e+01 46 -2.04107354e+04 1.87950799e+04 1.98883283e+04 | -2.04107354e+04 1.87950799e+04 1.98883283e+04 47 3.33791182e-01 1.08084464e-01 -5.27283173e-03 | 3.33791182e-01 1.08084464e-01 -5.27283173e-03 48 -1.43609017e+01 -1.71950629e+01 -1.45550232e+01 | -1.43609017e+01 -1.71950629e+01 -1.45550232e+01 49 -9.64113565e+01 -1.41486362e+02 1.12387926e+02 | -9.64113565e+01 -1.41486362e+02 1.12387926e+02 50 1.83218377e+02 1.00486241e+02 -1.77545159e+02 | 1.83218377e+02 1.00486241e+02 -1.77545159e+02 51 -1.54323451e+00 7.51203080e+00 -5.04141555e+00 | -1.54323451e+00 7.51203080e+00 -5.04141555e+00 52 -1.18438710e+02 3.17640117e+01 4.65410280e+01 | -1.18438710e+02 3.17640117e+01 4.65410280e+01 53 -7.95992626e+04 -9.19334668e+03 4.96461098e+02 | -7.95992626e+04 -9.19334668e+03 4.96461098e+02 54 -1.67583921e+02 -5.12969273e+01 -1.10494852e+02 | -1.67583921e+02 -5.12969273e+01 -1.10494852e+02 55 9.03558787e+01 1.17174274e+02 1.91946614e+02 | 9.03558787e+01 1.17174274e+02 1.91946614e+02 56 6.86300517e+00 -1.48907156e+00 -1.94540598e+00 | 6.86300517e+00 -1.48907156e+00 -1.94540598e+00 57 -4.62077268e+01 -2.71002441e+01 1.95220424e+01 | -4.62077268e+01 -2.71002441e+01 1.95220424e+01 58 3.13724540e+01 3.31943490e+01 -1.03738702e+01 | 3.13724540e+01 3.31943490e+01 -1.03738702e+01 59 2.03075756e+00 4.02799136e+00 4.35392848e+00 | 2.03075756e+00 4.02799136e+00 4.35392848e+00 60 -5.91027807e+01 -1.80415492e+01 -1.23966406e+02 | -5.91027807e+01 -1.80415492e+01 -1.23966406e+02 61 5.45270111e+01 2.60039328e+01 1.23669596e+02 | 5.45270111e+01 2.60039328e+01 1.23669596e+02 62 7.95132199e+04 9.10394724e+03 -4.92078641e+02 | 7.95132199e+04 9.10394724e+03 -4.92078641e+02 63 8.81107162e+01 8.15892649e+01 -1.60996954e+00 | 8.81107162e+01 8.15892649e+01 -1.60996954e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [3, 46, 52, 0, 14, 37, 16, 55, 31, 26, 42, 60, 18, 45, 4, 57, 6, 56, 12, 44, 21, 20, 33, 24, 23, 43, 9, 28, 27, 47, 58, 8, 61, 22, 53, 63, 41, 5, 51, 50, 59, 36, 10, 25, 19, 13, 1, 29, 49, 48, 39, 38, 2, 34, 54, 7, 17, 15, 30, 40, 11, 32, 62, 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)) = 121.288880289 V(r_1,...,r_N) = 121.288880289 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 2.15419421e+00 9.04683947e-01 1.28241107e+00 | 2.15419421e+00 9.04683947e-01 1.28241107e+00 1 -4.50579507e+01 -1.40437295e+01 7.23344707e+01 | -4.50579507e+01 -1.40437295e+01 7.23344707e+01 2 4.66925146e+01 3.05180869e+01 -7.70126455e+01 | 4.66925146e+01 3.05180869e+01 -7.70126455e+01 3 -7.36735913e+00 -7.98050560e+00 5.21379427e-01 | -7.36735913e+00 -7.98050560e+00 5.21379427e-01 4 3.48510933e-01 -1.45117056e+01 5.36375797e+00 | 3.48510933e-01 -1.45117056e+01 5.36375797e+00 5 -9.58962372e+00 3.59292409e-01 -3.07386267e+00 | -9.58962372e+00 3.59292409e-01 -3.07386267e+00 6 -6.84719141e+00 -6.83792219e+00 -4.90978235e+00 | -6.84719141e+00 -6.83792219e+00 -4.90978235e+00 7 -2.82985912e+02 4.23157554e+02 -2.77814052e+02 | -2.82985912e+02 4.23157554e+02 -2.77814052e+02 8 -9.48584975e-01 -5.30086694e-01 -1.72334784e+00 | -9.48584975e-01 -5.30086694e-01 -1.72334784e+00 9 -2.90663188e+00 -2.03787530e+00 -4.03913279e+00 | -2.90663188e+00 -2.03787530e+00 -4.03913279e+00 10 -2.76120708e-01 4.87506006e-01 -9.84768765e-01 | -2.76120708e-01 4.87506006e-01 -9.84768765e-01 11 6.31974766e+00 -2.88023427e+00 -1.35714887e+01 | 6.31974766e+00 -2.88023427e+00 -1.35714887e+01 12 1.04058163e+01 -3.64199475e+00 2.60673492e+00 | 1.04058163e+01 -3.64199475e+00 2.60673492e+00 13 4.16782742e+00 -6.61445162e+00 1.71269533e+00 | 4.16782742e+00 -6.61445162e+00 1.71269533e+00 14 -9.29571938e+00 6.96823672e+00 -1.29337458e+01 | -9.29571938e+00 6.96823672e+00 -1.29337458e+01 15 1.20666868e+00 9.19036137e+00 -1.21626600e-01 | 1.20666868e+00 9.19036137e+00 -1.21626600e-01 16 -2.32151501e-01 -8.31941305e-01 -4.70379903e-01 | -2.32151501e-01 -8.31941305e-01 -4.70379903e-01 17 2.22711118e+02 -9.40817133e+01 -8.53385939e+01 | 2.22711118e+02 -9.40817133e+01 -8.53385939e+01 18 -9.69171384e-01 -3.60115101e-01 5.18404612e-01 | -9.69171384e-01 -3.60115101e-01 5.18404612e-01 19 -9.99909048e+00 1.86650904e+01 -2.05688454e+01 | -9.99909048e+00 1.86650904e+01 -2.05688454e+01 20 1.74224487e+00 -1.80072734e+01 -1.24381977e+00 | 1.74224487e+00 -1.80072734e+01 -1.24381977e+00 21 -1.42371444e+01 -4.82797688e+01 -1.62606648e+01 | -1.42371444e+01 -4.82797688e+01 -1.62606648e+01 22 -2.33258049e+02 1.02702957e+02 7.89034863e+01 | -2.33258049e+02 1.02702957e+02 7.89034863e+01 23 2.84294716e+00 2.98904952e+00 3.00442517e+00 | 2.84294716e+00 2.98904952e+00 3.00442517e+00 24 -4.60133009e+00 -1.44813800e+00 -1.27358806e+01 | -4.60133009e+00 -1.44813800e+00 -1.27358806e+01 25 1.30042021e+01 6.30743851e+00 1.24033879e+01 | 1.30042021e+01 6.30743851e+00 1.24033879e+01 26 1.68172841e+00 1.19743753e+00 3.99934398e+00 | 1.68172841e+00 1.19743753e+00 3.99934398e+00 27 -3.42307755e+00 -1.61755003e+00 -3.20272958e+00 | -3.42307755e+00 -1.61755003e+00 -3.20272958e+00 28 -8.14084194e+00 5.76892677e+00 1.39042151e+01 | -8.14084194e+00 5.76892677e+00 1.39042151e+01 29 -7.59346143e-03 -4.48700241e+00 -2.35482887e+00 | -7.59346143e-03 -4.48700241e+00 -2.35482887e+00 30 4.81437581e+01 1.74064974e+01 3.20500195e+00 | 4.81437581e+01 1.74064974e+01 3.20500195e+00 31 3.22157104e+00 3.12576139e+00 6.60724660e-01 | 3.22157104e+00 3.12576139e+00 6.60724660e-01 32 2.83986981e-01 3.88740422e-01 -3.02950143e-01 | 2.83986981e-01 3.88740422e-01 -3.02950143e-01 33 -1.53735705e+01 -1.60033365e+01 2.84926540e+01 | -1.53735705e+01 -1.60033365e+01 2.84926540e+01 34 3.10768751e+02 -4.03696582e+02 2.51565135e+02 | 3.10768751e+02 -4.03696582e+02 2.51565135e+02 35 -1.96885992e+00 2.76220591e+00 -1.56267747e+00 | -1.96885992e+00 2.76220591e+00 -1.56267747e+00 36 -1.48994107e+00 3.17519567e-01 -1.60057038e+00 | -1.48994107e+00 3.17519567e-01 -1.60057038e+00 37 -4.96503576e-01 7.88895392e-01 1.28531703e+00 | -4.96503576e-01 7.88895392e-01 1.28531703e+00 38 -9.60809443e+00 -4.62539243e+00 -4.86526994e+00 | -9.60809443e+00 -4.62539243e+00 -4.86526994e+00 39 8.15321612e+00 5.68696474e+00 6.68519738e+00 | 8.15321612e+00 5.68696474e+00 6.68519738e+00 40 7.86239260e+00 -6.57986079e+00 1.46231860e+01 | 7.86239260e+00 -6.57986079e+00 1.46231860e+01 41 -1.38060815e+01 4.90120017e+00 -1.02703076e+01 | -1.38060815e+01 4.90120017e+00 -1.02703076e+01 42 -1.72350374e+00 7.08795962e+00 2.81974124e+00 | -1.72350374e+00 7.08795962e+00 2.81974124e+00 43 6.41066032e+00 -3.86190938e+00 -2.44131101e+00 | 6.41066032e+00 -3.86190938e+00 -2.44131101e+00 44 1.09298982e+01 -1.07240935e+01 3.79844095e+00 | 1.09298982e+01 -1.07240935e+01 3.79844095e+00 45 -1.44451510e+00 3.39141783e+00 4.35037360e+00 | -1.44451510e+00 3.39141783e+00 4.35037360e+00 46 2.68997432e+00 -3.07368952e+00 1.31209279e-01 | 2.68997432e+00 -3.07368952e+00 1.31209279e-01 47 -1.94425618e+00 1.90213630e-01 2.03050841e+00 | -1.94425618e+00 1.90213630e-01 2.03050841e+00 48 -5.46680258e+01 -5.26245089e+01 -4.92269168e+01 | -5.46680258e+01 -5.26245089e+01 -4.92269168e+01 49 -1.29729077e+02 1.71575201e+02 -1.43933921e+02 | -1.29729077e+02 1.71575201e+02 -1.43933921e+02 50 -2.07552739e+01 1.84240029e+01 3.43021519e+01 | -2.07552739e+01 1.84240029e+01 3.43021519e+01 51 1.30984897e+00 4.23715407e-01 -4.67675038e-01 | 1.30984897e+00 4.23715407e-01 -4.67675038e-01 52 1.81942302e+02 -1.20236575e+02 1.97449225e+02 | 1.81942302e+02 -1.20236575e+02 1.97449225e+02 53 -1.19048551e+01 -1.02610270e+01 4.86418980e+00 | -1.19048551e+01 -1.02610270e+01 4.86418980e+00 54 -1.01917454e+00 -3.50938637e-01 -2.46816828e-01 | -1.01917454e+00 -3.50938637e-01 -2.46816828e-01 55 4.58160146e-01 3.80971969e-01 4.07025503e-01 | 4.58160146e-01 3.80971969e-01 4.07025503e-01 56 -4.43388447e+00 -6.09846366e+00 -1.36396391e+00 | -4.43388447e+00 -6.09846366e+00 -1.36396391e+00 57 -1.40670312e+02 -1.39684263e+02 1.38316125e+02 | -1.40670312e+02 -1.39684263e+02 1.38316125e+02 58 1.47047477e+02 1.46245188e+02 -1.32821265e+02 | 1.47047477e+02 1.46245188e+02 -1.32821265e+02 59 -4.30625267e-01 -8.88432422e-01 -1.78762972e-02 | -4.30625267e-01 -8.88432422e-01 -1.78762972e-02 60 -1.72603279e+00 3.08093792e+00 2.09796947e+00 | -1.72603279e+00 3.08093792e+00 2.09796947e+00 61 -3.34894999e-01 2.07948636e+00 -1.73005077e-01 | -3.34894999e-01 2.07948636e+00 -1.73005077e-01 62 6.93023008e+00 -1.02370376e+01 -2.01805653e+01 | 6.93023008e+00 -1.02370376e+01 -2.01805653e+01 63 4.24127798e+00 1.96646164e+01 1.41963984e+01 | 4.24127798e+00 1.96646164e+01 1.41963984e+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. === Verification check vc-permutation-symmetry end (2018-12-15 06:38:02) ===