Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2023-05-09 19:53:53) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJungLee_2010_FeNbC__MO_072689718616_002 Supported species : C Fe Nb random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [61, 27, 18, 12, 36, 46, 44, 40, 22, 38, 49, 26, 3, 14, 13, 62, 19, 58, 2, 16, 34, 28, 8, 29, 53, 33, 11, 1, 21, 23, 45, 35, 59, 25, 20, 31, 4, 39, 9, 37, 7, 47, 63, 55, 6, 30, 5, 41, 51, 10, 54, 48, 56, 24, 50, 43, 52, 60, 17, 32, 57, 0, 15, 42] 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)) = -209.15066713558397 V(r_1,...,r_N) = -209.15066713558392 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 4.88293686e+00 1.69693418e+00 2.29873724e+00 | 4.88293686e+00 1.69693418e+00 2.29873724e+00 1 -5.05188593e+00 -1.99316514e+00 -9.85070332e-01 | -5.05188593e+00 -1.99316514e+00 -9.85070332e-01 2 2.18586224e+00 2.22524948e+00 1.45108732e+00 | 2.18586224e+00 2.22524948e+00 1.45108732e+00 3 -9.08647547e-01 -2.80131235e+00 -5.85035799e-02 | -9.08647547e-01 -2.80131235e+00 -5.85035799e-02 4 1.75314130e+00 2.22367079e+00 -6.03378025e-01 | 1.75314130e+00 2.22367079e+00 -6.03378025e-01 5 -8.46585668e-01 -1.54042291e+00 1.71144997e+00 | -8.46585668e-01 -1.54042291e+00 1.71144997e+00 6 4.93250950e-01 7.80294175e-01 8.05038567e-01 | 4.93250950e-01 7.80294175e-01 8.05038567e-01 7 -9.59210332e-01 6.44940046e-01 -2.99894921e+00 | -9.59210332e-01 6.44940046e-01 -2.99894921e+00 8 2.08555909e+00 1.68097322e+00 2.54735367e+00 | 2.08555909e+00 1.68097322e+00 2.54735367e+00 9 -8.15022019e-01 -1.57343700e+00 -1.65767176e+00 | -8.15022019e-01 -1.57343700e+00 -1.65767176e+00 10 -6.51892733e-01 -5.89297230e-01 1.09655822e+00 | -6.51892733e-01 -5.89297230e-01 1.09655822e+00 11 3.18981346e-01 2.97324175e-01 -2.97537352e-01 | 3.18981346e-01 2.97324175e-01 -2.97537352e-01 12 -3.23411287e+00 -1.59055677e+00 -3.77226047e+00 | -3.23411287e+00 -1.59055677e+00 -3.77226047e+00 13 9.37488685e-01 1.10851157e+00 1.63210641e+00 | 9.37488685e-01 1.10851157e+00 1.63210641e+00 14 2.11404173e+00 1.14473872e+00 2.71817058e+00 | 2.11404173e+00 1.14473872e+00 2.71817058e+00 15 -1.41865004e+00 -2.40892012e+00 -2.35029535e+00 | -1.41865004e+00 -2.40892012e+00 -2.35029535e+00 16 4.04474829e+00 2.56899104e+00 3.32382094e+00 | 4.04474829e+00 2.56899104e+00 3.32382094e+00 17 -2.47327943e+00 3.74905835e-01 -5.16792218e+00 | -2.47327943e+00 3.74905835e-01 -5.16792218e+00 18 -7.30056918e-01 -2.44630096e+00 2.98606602e+00 | -7.30056918e-01 -2.44630096e+00 2.98606602e+00 19 -2.86964625e+00 1.42835151e+00 -2.17033211e+00 | -2.86964625e+00 1.42835151e+00 -2.17033211e+00 20 3.26848087e+00 -6.27539496e+00 -3.73843250e+00 | 3.26848087e+00 -6.27539496e+00 -3.73843250e+00 21 -7.62729203e+00 1.14932275e+00 3.78915665e+00 | -7.62729203e+00 1.14932275e+00 3.78915665e+00 22 -1.28443181e+00 -4.53316129e-01 -3.35048046e+00 | -1.28443181e+00 -4.53316129e-01 -3.35048046e+00 23 2.84077777e+00 -2.13533081e+00 4.45468114e+00 | 2.84077777e+00 -2.13533081e+00 4.45468114e+00 24 2.03526236e+00 1.22889347e+00 3.36751018e+00 | 2.03526236e+00 1.22889347e+00 3.36751018e+00 25 -2.27642341e+00 -2.20642445e-01 -3.58783850e+00 | -2.27642341e+00 -2.20642445e-01 -3.58783850e+00 26 4.15076763e+00 -3.39869487e-01 4.63563351e+00 | 4.15076763e+00 -3.39869487e-01 4.63563351e+00 27 -4.62248325e+00 -1.34266222e+00 -3.09573926e+00 | -4.62248325e+00 -1.34266222e+00 -3.09573926e+00 28 1.31392890e+00 3.86956769e+00 1.46107664e+00 | 1.31392890e+00 3.86956769e+00 1.46107664e+00 29 -3.06747202e+00 -1.93307315e+00 -1.89743337e+00 | -3.06747202e+00 -1.93307315e+00 -1.89743337e+00 30 4.97096640e+00 -3.19463455e+00 4.50232659e+00 | 4.97096640e+00 -3.19463455e+00 4.50232659e+00 31 -2.20153727e+00 3.47043333e-01 -2.91231904e+00 | -2.20153727e+00 3.47043333e-01 -2.91231904e+00 32 3.04739213e+00 2.85100777e+00 3.24158825e+00 | 3.04739213e+00 2.85100777e+00 3.24158825e+00 33 -9.26005282e-01 -4.18497659e+00 -9.87882250e-01 | -9.26005282e-01 -4.18497659e+00 -9.87882250e-01 34 -2.98521440e-02 5.67758267e-01 2.62578050e+00 | -2.98521440e-02 5.67758267e-01 2.62578050e+00 35 1.46018833e+00 1.70302415e+00 -1.83302931e+00 | 1.46018833e+00 1.70302415e+00 -1.83302931e+00 36 -8.89250764e-01 2.47781820e+00 -2.27182653e+00 | -8.89250764e-01 2.47781820e+00 -2.27182653e+00 37 -2.32709028e+00 -2.13411456e+00 8.64180415e-02 | -2.32709028e+00 -2.13411456e+00 8.64180415e-02 38 1.07516869e+00 8.58937030e-01 1.27329957e+00 | 1.07516869e+00 8.58937030e-01 1.27329957e+00 39 -1.94180915e-01 4.31021538e-01 -1.52619846e+00 | -1.94180915e-01 4.31021538e-01 -1.52619846e+00 40 -1.40681964e-02 2.05620843e+00 -3.05849185e+00 | -1.40681964e-02 2.05620843e+00 -3.05849185e+00 41 -4.44538601e+00 2.45291551e+00 1.44249051e-01 | -4.44538601e+00 2.45291551e+00 1.44249051e-01 42 -1.14295963e-01 -3.12470772e-01 2.54247168e-01 | -1.14295963e-01 -3.12470772e-01 2.54247168e-01 43 -1.69511765e+00 6.25859670e-01 1.01411902e+00 | -1.69511765e+00 6.25859670e-01 1.01411902e+00 44 4.33306524e+00 -9.50564845e-01 2.37787283e+00 | 4.33306524e+00 -9.50564845e-01 2.37787283e+00 45 -1.31222183e+00 -1.13924420e+00 -1.83727061e+00 | -1.31222183e+00 -1.13924420e+00 -1.83727061e+00 46 3.69681072e+00 4.50033662e+00 -2.51183060e+00 | 3.69681072e+00 4.50033662e+00 -2.51183060e+00 47 -1.42700603e+00 2.89811153e-01 -1.16733804e+00 | -1.42700603e+00 2.89811153e-01 -1.16733804e+00 48 2.39204712e+00 -6.32800141e-01 -7.62144539e-01 | 2.39204712e+00 -6.32800141e-01 -7.62144539e-01 49 -7.54892182e-01 1.49141092e+00 -1.33566597e+00 | -7.54892182e-01 1.49141092e+00 -1.33566597e+00 50 2.30370557e-01 4.92837234e+00 4.18492948e+00 | 2.30370557e-01 4.92837234e+00 4.18492948e+00 51 -1.74656032e-01 -5.51848813e-01 -5.05285023e-01 | -1.74656032e-01 -5.51848813e-01 -5.05285023e-01 52 1.88619142e+00 -1.52867155e+00 2.19781675e+00 | 1.88619142e+00 -1.52867155e+00 2.19781675e+00 53 -8.69912322e-01 -5.69961335e-01 -1.81597689e+00 | -8.69912322e-01 -5.69961335e-01 -1.81597689e+00 54 5.60124210e+00 5.17213383e-01 1.51015469e+00 | 5.60124210e+00 5.17213383e-01 1.51015469e+00 55 -4.67991020e+00 -1.55682522e+00 -2.55723098e+00 | -4.67991020e+00 -1.55682522e+00 -2.55723098e+00 56 2.78268561e+00 8.81149956e-01 -8.63778114e-01 | 2.78268561e+00 8.81149956e-01 -8.63778114e-01 57 -1.41331350e+00 -1.50861390e+00 3.43150759e+00 | -1.41331350e+00 -1.50861390e+00 3.43150759e+00 58 1.88958852e+00 -1.21531457e+00 1.45242491e+00 | 1.88958852e+00 -1.21531457e+00 1.45242491e+00 59 -1.96924747e+00 -6.78417745e-01 -9.27655910e-02 | -1.96924747e+00 -6.78417745e-01 -9.27655910e-02 60 1.51365275e+00 1.57993184e+00 1.84395243e+00 | 1.51365275e+00 1.57993184e+00 1.84395243e+00 61 -2.86229009e+00 -1.64769508e+00 -3.50212550e+00 | -2.86229009e+00 -1.64769508e+00 -3.50212550e+00 62 -6.69530807e-01 -1.94620594e-01 -1.37582321e+00 | -6.69530807e-01 -1.94620594e-01 -1.37582321e+00 63 5.02259607e-01 -1.33801262e+00 -1.77030691e+00 | 5.02259607e-01 -1.33801262e+00 -1.77030691e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [22, 49, 39, 35, 43, 36, 47, 59, 41, 48, 11, 10, 61, 37, 60, 44, 21, 55, 54, 34, 24, 16, 0, 56, 20, 31, 45, 32, 33, 53, 40, 25, 27, 28, 19, 3, 5, 13, 42, 2, 30, 8, 38, 4, 15, 26, 62, 6, 9, 1, 58, 57, 63, 29, 18, 17, 23, 51, 50, 7, 14, 12, 46, 52] 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)) = -3.286158061580922 V(r_1,...,r_N) = -3.2861580615809234 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 -4.79407058e+00 -1.06248182e+01 -1.14630575e+01 | -4.79407058e+00 -1.06248182e+01 -1.14630575e+01 1 -1.46444973e-01 2.09570437e+00 1.40672816e+01 | -1.46444973e-01 2.09570437e+00 1.40672816e+01 2 -3.55168676e+00 8.98544641e-01 -6.49744121e+00 | -3.55168676e+00 8.98544641e-01 -6.49744121e+00 3 3.28429457e+00 -1.62877816e+01 1.79893405e+01 | 3.28429457e+00 -1.62877816e+01 1.79893405e+01 4 -6.29169964e+00 -4.44586441e+00 -6.41580958e+00 | -6.29169964e+00 -4.44586441e+00 -6.41580958e+00 5 -2.66114888e+01 4.14594470e+01 -2.44106124e+01 | -2.66114888e+01 4.14594470e+01 -2.44106124e+01 6 -1.12611532e+01 -9.73389241e+00 -1.01692857e+01 | -1.12611532e+01 -9.73389241e+00 -1.01692857e+01 7 -1.01969632e+01 2.89171996e+01 8.02238026e+00 | -1.01969632e+01 2.89171996e+01 8.02238026e+00 8 -9.50762313e+00 -1.06557854e+01 -2.58601553e+00 | -9.50762313e+00 -1.06557854e+01 -2.58601553e+00 9 -4.43667925e+00 -7.68576914e+00 1.70370754e+00 | -4.43667925e+00 -7.68576914e+00 1.70370754e+00 10 1.46980200e+01 1.58715201e+01 -6.16089625e+00 | 1.46980200e+01 1.58715201e+01 -6.16089625e+00 11 6.08227653e+00 -3.06499256e+00 -1.02638073e+01 | 6.08227653e+00 -3.06499256e+00 -1.02638073e+01 12 -8.07603067e+00 -8.04663776e+00 -1.18890520e+01 | -8.07603067e+00 -8.04663776e+00 -1.18890520e+01 13 8.01707148e+00 8.02902854e+00 1.32667199e+01 | 8.01707148e+00 8.02902854e+00 1.32667199e+01 14 -3.40697758e+00 3.26307448e+00 5.80968612e+00 | -3.40697758e+00 3.26307448e+00 5.80968612e+00 15 -3.93039786e+00 2.60256852e+00 -1.38564213e+01 | -3.93039786e+00 2.60256852e+00 -1.38564213e+01 16 6.83362082e-01 -1.26852005e+00 3.25269562e-01 | 6.83362082e-01 -1.26852005e+00 3.25269562e-01 17 2.80711864e+00 5.79568703e+00 -1.03918674e+01 | 2.80711864e+00 5.79568703e+00 -1.03918674e+01 18 -2.39127566e+01 -6.89177490e+00 -9.52699674e+00 | -2.39127566e+01 -6.89177490e+00 -9.52699674e+00 19 2.21667766e+01 8.33301521e+00 4.34818936e+00 | 2.21667766e+01 8.33301521e+00 4.34818936e+00 20 9.96703080e+00 -4.62610246e+00 -8.24161751e+00 | 9.96703080e+00 -4.62610246e+00 -8.24161751e+00 21 -1.13007279e+01 7.91131722e+00 -1.05720321e+01 | -1.13007279e+01 7.91131722e+00 -1.05720321e+01 22 -3.50932325e+01 -2.59302037e+01 1.97360088e+00 | -3.50932325e+01 -2.59302037e+01 1.97360088e+00 23 2.28285073e+01 3.50984228e+01 2.85151085e+00 | 2.28285073e+01 3.50984228e+01 2.85151085e+00 24 7.64333298e+00 2.08120769e+01 -1.82058987e+01 | 7.64333298e+00 2.08120769e+01 -1.82058987e+01 25 -6.56857400e+00 -6.16359101e+00 -6.96311984e+00 | -6.56857400e+00 -6.16359101e+00 -6.96311984e+00 26 -3.12640565e+00 -3.15414558e+00 -6.75037716e-01 | -3.12640565e+00 -3.15414558e+00 -6.75037716e-01 27 1.78884843e+00 2.21461335e+00 2.38844377e+00 | 1.78884843e+00 2.21461335e+00 2.38844377e+00 28 -3.28700246e+01 -1.89043246e+01 -4.64778090e+01 | -3.28700246e+01 -1.89043246e+01 -4.64778090e+01 29 4.35283265e+01 2.56834436e+01 5.54067775e+01 | 4.35283265e+01 2.56834436e+01 5.54067775e+01 30 -4.22880555e+00 -6.49536059e+00 -5.29857615e+00 | -4.22880555e+00 -6.49536059e+00 -5.29857615e+00 31 5.55123003e+00 1.30895986e+01 7.98326152e+00 | 5.55123003e+00 1.30895986e+01 7.98326152e+00 32 1.05370352e+00 9.83053557e-01 -1.04781133e+00 | 1.05370352e+00 9.83053557e-01 -1.04781133e+00 33 1.30921513e+01 -7.34343198e+00 -1.00933143e+01 | 1.30921513e+01 -7.34343198e+00 -1.00933143e+01 34 1.60902058e+01 -2.36582870e+01 1.14846559e+01 | 1.60902058e+01 -2.36582870e+01 1.14846559e+01 35 -1.92977970e+01 1.03913773e+01 -2.50729949e+01 | -1.92977970e+01 1.03913773e+01 -2.50729949e+01 36 -1.55573235e+01 -4.24489870e+01 -1.84323401e+01 | -1.55573235e+01 -4.24489870e+01 -1.84323401e+01 37 1.34892460e+01 3.67775472e+01 2.00988966e+01 | 1.34892460e+01 3.67775472e+01 2.00988966e+01 38 -1.77567748e+01 5.04927060e+00 9.03450439e+00 | -1.77567748e+01 5.04927060e+00 9.03450439e+00 39 2.96874062e+00 1.78225264e+00 3.75043175e+00 | 2.96874062e+00 1.78225264e+00 3.75043175e+00 40 2.63321894e+01 -4.69906077e+01 2.62919629e+01 | 2.63321894e+01 -4.69906077e+01 2.62919629e+01 41 -1.71979282e+01 -2.14298069e+01 -6.74278538e-01 | -1.71979282e+01 -2.14298069e+01 -6.74278538e-01 42 1.88493344e+01 1.44965453e+01 1.73360610e+01 | 1.88493344e+01 1.44965453e+01 1.73360610e+01 43 1.08058993e+01 1.73548867e+00 -2.51783074e+00 | 1.08058993e+01 1.73548867e+00 -2.51783074e+00 44 -6.03308467e+00 -9.87562487e+00 -4.17558533e+00 | -6.03308467e+00 -9.87562487e+00 -4.17558533e+00 45 5.49708236e+00 9.89976028e+00 5.26313107e+00 | 5.49708236e+00 9.89976028e+00 5.26313107e+00 46 1.51997362e+01 -2.45799727e+01 1.43728986e+01 | 1.51997362e+01 -2.45799727e+01 1.43728986e+01 47 9.37835772e+00 1.37185952e+01 1.25081526e+01 | 9.37835772e+00 1.37185952e+01 1.25081526e+01 48 -9.62428745e+00 -5.48319505e+00 -5.41150005e+00 | -9.62428745e+00 -5.48319505e+00 -5.41150005e+00 49 -3.07603642e+00 8.63611430e+00 1.07213950e+00 | -3.07603642e+00 8.63611430e+00 1.07213950e+00 50 -2.05353870e+00 1.87753927e+00 -1.52521069e+01 | -2.05353870e+00 1.87753927e+00 -1.52521069e+01 51 9.62247303e+00 5.03887925e+00 1.07089184e+01 | 9.62247303e+00 5.03887925e+00 1.07089184e+01 52 1.00635073e+01 -1.01368683e+01 3.28909881e+00 | 1.00635073e+01 -1.01368683e+01 3.28909881e+00 53 -4.64978568e+00 -1.09301989e+00 6.32604636e+00 | -4.64978568e+00 -1.09301989e+00 6.32604636e+00 54 -1.22318190e+01 1.74985042e+00 7.71166149e+00 | -1.22318190e+01 1.74985042e+00 7.71166149e+00 55 3.81313541e+00 3.07269479e+00 1.33271717e+00 | 3.81313541e+00 3.07269479e+00 1.33271717e+00 56 -5.43794686e+00 -2.43126226e+01 6.27986982e+00 | -5.43794686e+00 -2.43126226e+01 6.27986982e+00 57 2.45677989e+00 -1.23880941e+01 9.61664899e+00 | 2.45677989e+00 -1.23880941e+01 9.61664899e+00 58 1.72727810e+01 2.48120271e+01 -2.56434490e+01 | 1.72727810e+01 2.48120271e+01 -2.56434490e+01 59 5.13051903e+00 1.21990704e+00 3.26967535e+00 | 5.13051903e+00 1.21990704e+00 3.26967535e+00 60 -6.15251905e+00 -2.85853242e+01 -5.88631993e+00 | -6.15251905e+00 -2.85853242e+01 -5.88631993e+00 61 5.50763829e+00 3.14971770e+01 9.27554282e+00 | 5.50763829e+00 3.14971770e+01 9.27554282e+00 62 -9.43321584e+00 2.39804810e+00 1.49659105e+01 | -9.43321584e+00 2.39804810e+00 1.49659105e+01 63 2.14412316e+00 5.09401667e+00 4.14779164e+00 | 2.14412316e+00 5.09401667e+00 4.14779164e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Nb (Configuration in file "config-Nb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [45, 43, 22, 47, 33, 35, 21, 29, 16, 36, 27, 63, 34, 30, 46, 53, 8, 37, 38, 51, 41, 6, 2, 52, 61, 26, 25, 10, 58, 7, 13, 57, 60, 4, 12, 5, 9, 17, 18, 49, 55, 20, 44, 1, 42, 0, 14, 3, 59, 39, 62, 19, 23, 15, 56, 40, 54, 31, 28, 48, 32, 24, 50, 11] 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)) = -158.26276407051347 V(r_1,...,r_N) = -158.2627640705133 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 -4.31759570e-01 1.14139971e-01 -1.50915822e-01 | -4.31759570e-01 1.14139971e-01 -1.50915822e-01 1 1.31296730e+00 6.18191204e-01 2.90532771e-01 | 1.31296730e+00 6.18191204e-01 2.90532771e-01 2 2.89401395e-01 -5.33787306e-02 1.01201935e+00 | 2.89401395e-01 -5.33787306e-02 1.01201935e+00 3 -1.39339232e+00 -2.98377595e+00 3.42598384e+00 | -1.39339232e+00 -2.98377595e+00 3.42598384e+00 4 -1.12453953e+00 -1.34522090e-01 -7.70975922e-01 | -1.12453953e+00 -1.34522090e-01 -7.70975922e-01 5 -4.59015262e-01 1.96517364e+00 -6.25168256e-01 | -4.59015262e-01 1.96517364e+00 -6.25168256e-01 6 -2.97605833e+00 -7.68380910e+00 1.25222286e+00 | -2.97605833e+00 -7.68380910e+00 1.25222286e+00 7 3.17762291e+00 7.23675890e+00 -9.83225276e-01 | 3.17762291e+00 7.23675890e+00 -9.83225276e-01 8 -2.24009560e-01 4.81910459e-03 8.34297380e-02 | -2.24009560e-01 4.81910459e-03 8.34297380e-02 9 4.31947244e-01 3.27981040e-01 1.79905594e-02 | 4.31947244e-01 3.27981040e-01 1.79905594e-02 10 -1.78687016e-01 -8.02398725e-03 8.16324961e-01 | -1.78687016e-01 -8.02398725e-03 8.16324961e-01 11 1.37432189e+00 -2.84356830e+00 -9.68457231e-01 | 1.37432189e+00 -2.84356830e+00 -9.68457231e-01 12 -4.66690746e-01 8.16690804e-01 1.06408401e-01 | -4.66690746e-01 8.16690804e-01 1.06408401e-01 13 9.78993227e-01 -9.62337199e-01 -1.64959078e+00 | 9.78993227e-01 -9.62337199e-01 -1.64959078e+00 14 -5.15961696e-01 -8.28655380e-01 7.32738905e-01 | -5.15961696e-01 -8.28655380e-01 7.32738905e-01 15 4.46861174e+00 -6.32754299e+00 -8.17558603e+00 | 4.46861174e+00 -6.32754299e+00 -8.17558603e+00 16 3.37820441e-01 3.49547123e-02 4.20525352e-01 | 3.37820441e-01 3.49547123e-02 4.20525352e-01 17 -4.75043355e+00 6.40338862e+00 1.46999840e+00 | -4.75043355e+00 6.40338862e+00 1.46999840e+00 18 7.62290428e-01 4.90570135e-01 1.24366547e+00 | 7.62290428e-01 4.90570135e-01 1.24366547e+00 19 -6.74053424e-01 -1.48233422e+00 -5.48115036e-01 | -6.74053424e-01 -1.48233422e+00 -5.48115036e-01 20 7.46902178e+00 -9.23103117e+00 -1.57240261e+00 | 7.46902178e+00 -9.23103117e+00 -1.57240261e+00 21 1.36226421e+01 -1.03863161e+01 -1.36955907e+01 | 1.36226421e+01 -1.03863161e+01 -1.36955907e+01 22 -3.87621975e+00 1.77599168e+00 -2.48548570e+00 | -3.87621975e+00 1.77599168e+00 -2.48548570e+00 23 1.61353536e+00 1.25937975e+00 2.53557898e+00 | 1.61353536e+00 1.25937975e+00 2.53557898e+00 24 1.56445099e+00 3.79689041e+00 -3.45967874e+00 | 1.56445099e+00 3.79689041e+00 -3.45967874e+00 25 -5.25440194e-01 2.03922743e-01 4.73598470e-01 | -5.25440194e-01 2.03922743e-01 4.73598470e-01 26 -6.82015935e+00 1.55489996e+00 -1.04939870e+01 | -6.82015935e+00 1.55489996e+00 -1.04939870e+01 27 6.32843969e+00 -1.92856704e+00 1.08318159e+01 | 6.32843969e+00 -1.92856704e+00 1.08318159e+01 28 -1.50041861e+00 2.71092609e+00 2.66340971e-01 | -1.50041861e+00 2.71092609e+00 2.66340971e-01 29 -8.83742875e-01 -1.64275939e-01 2.81758209e-01 | -8.83742875e-01 -1.64275939e-01 2.81758209e-01 30 6.94748338e-01 -1.60420346e-01 -6.72486144e-01 | 6.94748338e-01 -1.60420346e-01 -6.72486144e-01 31 1.28999416e-01 -3.14573483e-01 1.70081610e-01 | 1.28999416e-01 -3.14573483e-01 1.70081610e-01 32 6.77035270e-01 8.80892153e-01 -4.72998792e-02 | 6.77035270e-01 8.80892153e-01 -4.72998792e-02 33 -2.86219332e+00 -3.97023024e+00 1.99350617e+00 | -2.86219332e+00 -3.97023024e+00 1.99350617e+00 34 2.11564475e+00 4.04442360e+00 -1.87297675e+00 | 2.11564475e+00 4.04442360e+00 -1.87297675e+00 35 -9.26806334e-01 -1.03759703e+00 9.68212771e-01 | -9.26806334e-01 -1.03759703e+00 9.68212771e-01 36 9.07024707e-01 1.10039183e+00 -6.72167609e-02 | 9.07024707e-01 1.10039183e+00 -6.72167609e-02 37 -5.89657766e-01 -2.61928293e-02 -1.05012674e+00 | -5.89657766e-01 -2.61928293e-02 -1.05012674e+00 38 1.23653448e+00 5.46989932e-01 -3.33676666e-01 | 1.23653448e+00 5.46989932e-01 -3.33676666e-01 39 -5.51263970e-01 -7.78570722e-01 -1.00838925e+00 | -5.51263970e-01 -7.78570722e-01 -1.00838925e+00 40 1.63113062e+00 -1.15292417e+00 1.88861862e+00 | 1.63113062e+00 -1.15292417e+00 1.88861862e+00 41 -5.74428909e-01 -1.08918438e+00 2.18313588e+00 | -5.74428909e-01 -1.08918438e+00 2.18313588e+00 42 -2.17504117e-01 -3.40789350e+00 -1.11566271e+00 | -2.17504117e-01 -3.40789350e+00 -1.11566271e+00 43 2.71849216e+00 1.75605416e+00 2.78535698e+00 | 2.71849216e+00 1.75605416e+00 2.78535698e+00 44 6.29158473e-01 1.22202713e+00 -2.42666467e-01 | 6.29158473e-01 1.22202713e+00 -2.42666467e-01 45 -1.50465975e+00 -1.15170275e-01 -8.76241791e-01 | -1.50465975e+00 -1.15170275e-01 -8.76241791e-01 46 -6.33646732e-02 -1.19423537e-01 2.56053092e-01 | -6.33646732e-02 -1.19423537e-01 2.56053092e-01 47 -1.32816345e+00 -8.93370387e-01 -4.35496814e-01 | -1.32816345e+00 -8.93370387e-01 -4.35496814e-01 48 8.35649744e-01 1.14588527e-01 3.03799920e-01 | 8.35649744e-01 1.14588527e-01 3.03799920e-01 49 -7.45796000e-01 -3.57841833e-01 2.10912578e-02 | -7.45796000e-01 -3.57841833e-01 2.10912578e-02 50 -1.47844338e+01 9.98961680e+00 1.25973544e+01 | -1.47844338e+01 9.98961680e+00 1.25973544e+01 51 8.72012157e-02 3.55400704e-01 8.31074695e-01 | 8.72012157e-02 3.55400704e-01 8.31074695e-01 52 -6.88414907e+00 -6.14388659e+00 -8.91089423e+00 | -6.88414907e+00 -6.14388659e+00 -8.91089423e+00 53 -3.55705272e+00 -4.58390853e+00 1.38732495e+01 | -3.55705272e+00 -4.58390853e+00 1.38732495e+01 54 1.56840142e+00 3.81727856e-01 -1.20940715e-01 | 1.56840142e+00 3.81727856e-01 -1.20940715e-01 55 -5.99139458e-01 -1.29140525e+00 -8.59327682e-01 | -5.99139458e-01 -1.29140525e+00 -8.59327682e-01 56 -5.79163645e+00 1.03307342e+01 5.92589642e+00 | -5.79163645e+00 1.03307342e+01 5.92589642e+00 57 8.90924876e-02 -2.06803696e-01 -5.96872869e-02 | 8.90924876e-02 -2.06803696e-01 -5.96872869e-02 58 -1.54454683e+00 -7.38583468e-01 -8.70956149e-01 | -1.54454683e+00 -7.38583468e-01 -8.70956149e-01 59 8.81163412e-01 5.80980919e-01 7.29867525e-01 | 8.81163412e-01 5.80980919e-01 7.29867525e-01 60 -2.68678814e+00 -3.77797146e+00 -3.05847417e+00 | -2.68678814e+00 -3.77797146e+00 -3.05847417e+00 61 3.41611928e+00 4.36133471e+00 2.61388852e+00 | 3.41611928e+00 4.36133471e+00 2.61388852e+00 62 1.00222882e+01 1.03496121e+01 -4.89327367e+00 | 1.00222882e+01 1.03496121e+01 -4.89327367e+00 63 6.41415988e-01 -1.45363510e-01 -3.27147578e-01 | 6.41415988e-01 -1.45363510e-01 -3.27147578e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = C Fe Nb (Configuration in file "config-CFeNb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [55, 13, 17, 56, 15, 24, 42, 27, 45, 35, 51, 37, 58, 1, 23, 4, 57, 2, 41, 36, 31, 38, 48, 14, 5, 52, 29, 7, 61, 26, 50, 20, 60, 59, 43, 9, 19, 11, 21, 54, 40, 18, 6, 34, 46, 8, 44, 53, 22, 49, 30, 10, 25, 47, 39, 0, 3, 16, 12, 33, 32, 28, 63, 62] 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)) = -164.78295076056114 V(r_1,...,r_N) = -164.78295076056125 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 -4.41638567e-01 -6.36597550e-01 -2.54843492e-01 | -4.41638567e-01 -6.36597550e-01 -2.54843492e-01 1 -1.11910990e+01 9.65801628e+00 -1.36280536e+01 | -1.11910990e+01 9.65801628e+00 -1.36280536e+01 2 7.00403197e-01 9.33097615e-01 -4.69600921e-01 | 7.00403197e-01 9.33097615e-01 -4.69600921e-01 3 -2.18314380e+01 -2.14291420e+01 2.28006148e+01 | -2.18314380e+01 -2.14291420e+01 2.28006148e+01 4 7.41827135e+00 -1.31140805e+01 5.42377898e+00 | 7.41827135e+00 -1.31140805e+01 5.42377898e+00 5 5.81711569e+00 4.33896689e+00 9.04609697e+00 | 5.81711569e+00 4.33896689e+00 9.04609697e+00 6 -7.04682357e+00 4.88932624e-01 -7.16835368e+00 | -7.04682357e+00 4.88932624e-01 -7.16835368e+00 7 -7.79040315e+00 2.22732241e+01 -1.44605964e+01 | -7.79040315e+00 2.22732241e+01 -1.44605964e+01 8 1.65175418e+00 2.80403086e+00 3.51883725e+00 | 1.65175418e+00 2.80403086e+00 3.51883725e+00 9 -4.69450849e-02 -1.82352165e+00 -1.99540171e+00 | -4.69450849e-02 -1.82352165e+00 -1.99540171e+00 10 3.35330004e-01 -3.84399575e-01 1.82759827e+00 | 3.35330004e-01 -3.84399575e-01 1.82759827e+00 11 1.52777446e+01 -1.38724208e+01 -5.80766412e+00 | 1.52777446e+01 -1.38724208e+01 -5.80766412e+00 12 -8.78642505e-01 2.66284468e+00 6.57067176e-02 | -8.78642505e-01 2.66284468e+00 6.57067176e-02 13 4.21169331e+00 -3.42800220e+00 -8.25510177e+00 | 4.21169331e+00 -3.42800220e+00 -8.25510177e+00 14 8.98943042e-01 -2.22902342e-01 4.10002599e-01 | 8.98943042e-01 -2.22902342e-01 4.10002599e-01 15 -5.72415732e+00 -1.32053209e+00 5.54026285e+00 | -5.72415732e+00 -1.32053209e+00 5.54026285e+00 16 -1.69233805e+00 -6.50997387e+00 -7.93622962e+00 | -1.69233805e+00 -6.50997387e+00 -7.93622962e+00 17 1.08130832e+01 -2.45020691e+00 -1.70157639e+01 | 1.08130832e+01 -2.45020691e+00 -1.70157639e+01 18 -1.39639247e+01 -1.34746500e+01 -1.56484608e+01 | -1.39639247e+01 -1.34746500e+01 -1.56484608e+01 19 1.33414037e+01 1.33763195e+01 1.54003732e+01 | 1.33414037e+01 1.33763195e+01 1.54003732e+01 20 1.63713641e+00 -1.32758850e+00 1.77707755e+00 | 1.63713641e+00 -1.32758850e+00 1.77707755e+00 21 -9.81294284e-01 -8.48124311e-01 -1.56327263e+00 | -9.81294284e-01 -8.48124311e-01 -1.56327263e+00 22 -8.40856711e+00 9.21541199e+00 2.60982888e+01 | -8.40856711e+00 9.21541199e+00 2.60982888e+01 23 6.95338653e-01 -2.95695028e-01 -2.32682623e-01 | 6.95338653e-01 -2.95695028e-01 -2.32682623e-01 24 2.01369093e+01 2.26731110e+01 -2.07350116e+01 | 2.01369093e+01 2.26731110e+01 -2.07350116e+01 25 1.32309748e+01 -8.67322086e+00 -8.17567768e+00 | 1.32309748e+01 -8.67322086e+00 -8.17567768e+00 26 -8.05832761e+00 -5.04230041e+00 -7.17164820e+00 | -8.05832761e+00 -5.04230041e+00 -7.17164820e+00 27 7.12392774e+00 3.01097205e+00 9.64727636e+00 | 7.12392774e+00 3.01097205e+00 9.64727636e+00 28 -1.22683693e+01 1.37607562e+01 -2.77887344e+00 | -1.22683693e+01 1.37607562e+01 -2.77887344e+00 29 3.40412330e-01 4.08305144e+00 1.41614041e+00 | 3.40412330e-01 4.08305144e+00 1.41614041e+00 30 -1.36941546e+01 1.13763608e+01 7.18724948e+00 | -1.36941546e+01 1.13763608e+01 7.18724948e+00 31 4.60207828e-01 -3.20936782e-01 -5.31405750e-01 | 4.60207828e-01 -3.20936782e-01 -5.31405750e-01 32 2.49693707e+00 7.40530049e-01 1.18163265e+00 | 2.49693707e+00 7.40530049e-01 1.18163265e+00 33 -8.17089672e+00 1.22702863e+01 -1.30957398e+01 | -8.17089672e+00 1.22702863e+01 -1.30957398e+01 34 1.81266512e+01 -1.86845528e+01 1.99508570e+01 | 1.81266512e+01 -1.86845528e+01 1.99508570e+01 35 -8.28619045e+00 4.05419922e+00 -5.69902965e+00 | -8.28619045e+00 4.05419922e+00 -5.69902965e+00 36 3.33343198e+00 -1.47512278e+01 1.46923628e+01 | 3.33343198e+00 -1.47512278e+01 1.46923628e+01 37 -3.37405851e-01 -1.12397251e-01 6.16524501e-01 | -3.37405851e-01 -1.12397251e-01 6.16524501e-01 38 3.58881563e+00 3.36048834e+00 1.10637073e+00 | 3.58881563e+00 3.36048834e+00 1.10637073e+00 39 -1.83658544e+00 -1.57736792e+00 -2.59413724e+00 | -1.83658544e+00 -1.57736792e+00 -2.59413724e+00 40 -3.61144419e+00 -2.33766077e+00 -3.34240820e+00 | -3.61144419e+00 -2.33766077e+00 -3.34240820e+00 41 -7.35734981e-01 -1.66771476e+01 2.85348245e+01 | -7.35734981e-01 -1.66771476e+01 2.85348245e+01 42 -1.08452889e+00 2.01184722e+01 -1.62495129e+01 | -1.08452889e+00 2.01184722e+01 -1.62495129e+01 43 -2.03590523e+00 -2.62740512e-01 -6.53147340e-01 | -2.03590523e+00 -2.62740512e-01 -6.53147340e-01 44 3.31124231e+00 3.58111669e+00 3.01569199e+00 | 3.31124231e+00 3.58111669e+00 3.01569199e+00 45 -2.62188785e+00 -4.18629368e+00 -2.56922675e+00 | -2.62188785e+00 -4.18629368e+00 -2.56922675e+00 46 8.18241922e+00 -3.72006800e+00 3.87662103e+00 | 8.18241922e+00 -3.72006800e+00 3.87662103e+00 47 -1.44362558e-01 -1.10859963e-01 -5.54296428e-01 | -1.44362558e-01 -1.10859963e-01 -5.54296428e-01 48 7.39848526e-01 4.34276259e-02 -1.08275973e+00 | 7.39848526e-01 4.34276259e-02 -1.08275973e+00 49 -4.80294844e+00 7.28679283e-02 -1.10247432e+00 | -4.80294844e+00 7.28679283e-02 -1.10247432e+00 50 3.25134556e+00 2.61895841e+00 -3.48224642e+00 | 3.25134556e+00 2.61895841e+00 -3.48224642e+00 51 -2.26912467e+00 -1.87443635e+00 -2.03494529e+00 | -2.26912467e+00 -1.87443635e+00 -2.03494529e+00 52 1.95574670e+00 -5.19840763e+00 5.72550034e+00 | 1.95574670e+00 -5.19840763e+00 5.72550034e+00 53 -9.03425413e+00 -1.75416527e+01 6.21566082e+00 | -9.03425413e+00 -1.75416527e+01 6.21566082e+00 54 -1.96193850e+01 -3.25295332e+00 -1.06457772e+01 | -1.96193850e+01 -3.25295332e+00 -1.06457772e+01 55 1.98336269e+01 2.68710753e+00 1.03669043e+01 | 1.98336269e+01 2.68710753e+00 1.03669043e+01 56 7.40213939e-01 8.96800933e-01 -1.05972767e+00 | 7.40213939e-01 8.96800933e-01 -1.05972767e+00 57 3.12643702e+00 -2.30691048e+00 1.40489882e+00 | 3.12643702e+00 -2.30691048e+00 1.40489882e+00 58 1.13895209e+00 1.02943655e-01 2.62002932e+00 | 1.13895209e+00 1.02943655e-01 2.62002932e+00 59 -1.60851918e+00 -2.16582728e+00 -2.41338323e+00 | -1.60851918e+00 -2.16582728e+00 -2.41338323e+00 60 -5.82934231e-01 2.80776828e+00 1.38783159e+00 | -5.82934231e-01 2.80776828e+00 1.38783159e+00 61 -2.89337332e+00 -8.39329900e-01 -3.20626598e+00 | -2.89337332e+00 -8.39329900e-01 -3.20626598e+00 62 5.89341241e+00 1.19060452e+01 -1.28710177e+01 | 5.89341241e+00 1.19060452e+01 -1.28710177e+01 63 3.88387411e+00 4.85802106e+00 5.62972316e+00 | 3.88387411e+00 4.85802106e+00 5.62972316e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute. === Verification check vc-permutation-symmetry end (2023-05-09 19:53:55) ===