!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 Supported species : Cu Mg Zr random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [35, 58, 18, 46, 9, 43, 15, 55, 62, 4, 23, 52, 24, 29, 19, 6, 37, 22, 2, 14, 50, 45, 17, 10, 12, 39, 53, 33, 40, 13, 42, 60, 34, 27, 32, 0, 38, 16, 36, 25, 28, 59, 30, 5, 61, 21, 3, 51, 54, 57, 20, 47, 11, 26, 48, 7, 63, 49, 1, 41, 31, 44, 8, 56] 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)) = 52.1048507051 V(r_1,...,r_N) = 52.1048507051 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 -1.54185336e+01 -7.87194891e+00 -2.00897636e+01 | -1.54185336e+01 -7.87194891e+00 -2.00897636e+01 1 1.36090043e+01 5.94867122e+00 2.10438208e+01 | 1.36090043e+01 5.94867122e+00 2.10438208e+01 2 3.84829488e-01 8.32964816e-01 -1.15472124e+00 | 3.84829488e-01 8.32964816e-01 -1.15472124e+00 3 -1.06864045e-01 1.21668947e+00 -3.23037518e+00 | -1.06864045e-01 1.21668947e+00 -3.23037518e+00 4 -9.08579003e+00 -6.37417870e+00 -7.39657659e+00 | -9.08579003e+00 -6.37417870e+00 -7.39657659e+00 5 6.93729435e+00 6.33112220e+00 7.06708430e+00 | 6.93729435e+00 6.33112220e+00 7.06708430e+00 6 1.43897861e+00 -9.41008990e-02 2.62542434e-01 | 1.43897861e+00 -9.41008990e-02 2.62542434e-01 7 -1.61161972e+01 1.08038531e+02 -7.83127056e+01 | -1.61161972e+01 1.08038531e+02 -7.83127056e+01 8 -5.51180166e+00 -9.06252656e-01 -9.40483971e+00 | -5.51180166e+00 -9.06252656e-01 -9.40483971e+00 9 5.45829730e+00 1.44588667e+00 9.99907480e+00 | 5.45829730e+00 1.44588667e+00 9.99907480e+00 10 -4.43138953e+00 -3.99761099e+00 -2.75386312e+00 | -4.43138953e+00 -3.99761099e+00 -2.75386312e+00 11 1.00888406e+01 -1.16815729e+00 -4.21472690e+00 | 1.00888406e+01 -1.16815729e+00 -4.21472690e+00 12 -4.53978923e-01 3.12374612e-02 -8.45990799e-02 | -4.53978923e-01 3.12374612e-02 -8.45990799e-02 13 2.15228517e+01 -1.27368609e+01 -4.09636085e+01 | 2.15228517e+01 -1.27368609e+01 -4.09636085e+01 14 -5.53805899e+00 -2.19423466e+00 -7.48503700e+00 | -5.53805899e+00 -2.19423466e+00 -7.48503700e+00 15 7.39810515e+00 4.85618872e+00 3.93299599e+00 | 7.39810515e+00 4.85618872e+00 3.93299599e+00 16 1.01796440e+00 3.30081164e-01 1.24727347e+00 | 1.01796440e+00 3.30081164e-01 1.24727347e+00 17 -3.01993372e-01 -1.19629738e-01 -4.08335775e-01 | -3.01993372e-01 -1.19629738e-01 -4.08335775e-01 18 -5.01783819e-01 -9.16352925e-01 -1.95656763e-01 | -5.01783819e-01 -9.16352925e-01 -1.95656763e-01 19 -2.39859941e+01 1.30383659e+01 -7.51932980e+00 | -2.39859941e+01 1.30383659e+01 -7.51932980e+00 20 -9.06991794e+00 -8.87826832e+00 -2.21132496e+01 | -9.06991794e+00 -8.87826832e+00 -2.21132496e+01 21 3.01399238e+01 2.92740393e+01 3.56832098e+00 | 3.01399238e+01 2.92740393e+01 3.56832098e+00 22 8.45821308e-01 -4.45409977e-01 3.61730532e-01 | 8.45821308e-01 -4.45409977e-01 3.61730532e-01 23 -8.86973764e-01 4.37805889e-01 -1.03062952e+00 | -8.86973764e-01 4.37805889e-01 -1.03062952e+00 24 -1.64630026e+00 -7.88785079e-01 -7.45164163e-01 | -1.64630026e+00 -7.88785079e-01 -7.45164163e-01 25 -2.63696333e+00 3.66558157e+00 -9.39407378e-01 | -2.63696333e+00 3.66558157e+00 -9.39407378e-01 26 -1.07705112e+00 -1.17269932e-01 -2.08479095e+00 | -1.07705112e+00 -1.17269932e-01 -2.08479095e+00 27 9.82008274e-01 3.70859847e-01 1.91268051e+00 | 9.82008274e-01 3.70859847e-01 1.91268051e+00 28 -6.07449588e+00 -1.33242878e+00 5.78639652e+00 | -6.07449588e+00 -1.33242878e+00 5.78639652e+00 29 3.66669734e+00 2.36610393e+00 4.81471335e+00 | 3.66669734e+00 2.36610393e+00 4.81471335e+00 30 2.40116880e+01 -1.17683285e+01 7.95828420e+00 | 2.40116880e+01 -1.17683285e+01 7.95828420e+00 31 -4.40589304e+01 3.61236484e+01 -2.69484438e+01 | -4.40589304e+01 3.61236484e+01 -2.69484438e+01 32 6.94456520e-01 6.04008662e-01 -1.52791938e-02 | 6.94456520e-01 6.04008662e-01 -1.52791938e-02 33 -8.93354288e-01 4.24488748e+00 -5.20873328e+00 | -8.93354288e-01 4.24488748e+00 -5.20873328e+00 34 -8.01432962e+00 -1.24097481e+02 9.36769995e+01 | -8.01432962e+00 -1.24097481e+02 9.36769995e+01 35 -9.87850668e+00 -1.73440471e+01 2.63212914e+01 | -9.87850668e+00 -1.73440471e+01 2.63212914e+01 36 5.46717523e-01 -4.40865358e+00 4.96526325e+00 | 5.46717523e-01 -4.40865358e+00 4.96526325e+00 37 -1.51675765e+00 -1.12979396e+00 1.02636703e+00 | -1.51675765e+00 -1.12979396e+00 1.02636703e+00 38 -1.67795511e+01 -1.54135222e+01 -1.05703014e+01 | -1.67795511e+01 -1.54135222e+01 -1.05703014e+01 39 5.78870317e+00 9.03744885e+00 1.86483561e+01 | 5.78870317e+00 9.03744885e+00 1.86483561e+01 40 1.60875533e+00 -2.28784310e+00 4.56502970e+00 | 1.60875533e+00 -2.28784310e+00 4.56502970e+00 41 -5.21408827e+01 1.31844309e+02 -1.16479365e+02 | -5.21408827e+01 1.31844309e+02 -1.16479365e+02 42 -2.43369636e+01 -5.66201097e+00 2.86437206e+01 | -2.43369636e+01 -5.66201097e+00 2.86437206e+01 43 4.04241683e+00 2.00013613e+01 1.11684616e+01 | 4.04241683e+00 2.00013613e+01 1.11684616e+01 44 5.05339659e+01 -1.32686916e+02 1.17932371e+02 | 5.05339659e+01 -1.32686916e+02 1.17932371e+02 45 -6.07583153e-01 8.45909989e-02 -7.17321777e-01 | -6.07583153e-01 8.45909989e-02 -7.17321777e-01 46 1.78715804e+00 1.30665779e+00 -1.48379344e+00 | 1.78715804e+00 1.30665779e+00 -1.48379344e+00 47 -3.31495695e-01 -1.70057958e+00 5.77580135e-01 | -3.31495695e-01 -1.70057958e+00 5.77580135e-01 48 -7.98643496e+00 -1.77287562e+01 -3.80682033e+00 | -7.98643496e+00 -1.77287562e+01 -3.80682033e+00 49 1.01251364e+01 1.04075656e+01 -4.83223956e+00 | 1.01251364e+01 1.04075656e+01 -4.83223956e+00 50 -7.60364300e+00 -1.33845772e+01 -5.38351045e+00 | -7.60364300e+00 -1.33845772e+01 -5.38351045e+00 51 9.24916099e+00 1.23233384e+01 5.47622031e+00 | 9.24916099e+00 1.23233384e+01 5.47622031e+00 52 1.09187740e+01 6.85759288e+00 -8.98900274e+00 | 1.09187740e+01 6.85759288e+00 -8.98900274e+00 53 -1.10467974e+00 -9.95565602e-01 9.37259044e-01 | -1.10467974e+00 -9.95565602e-01 9.37259044e-01 54 -4.00022013e+00 4.57811345e+00 6.11181734e+00 | -4.00022013e+00 4.57811345e+00 6.11181734e+00 55 2.25468938e+00 1.51816033e+00 2.06883657e+00 | 2.25468938e+00 1.51816033e+00 2.06883657e+00 56 1.22901031e+01 1.43452667e+01 -1.95135960e+01 | 1.22901031e+01 1.43452667e+01 -1.95135960e+01 57 2.59700466e+00 -9.20171650e+00 -1.22311172e+01 | 2.59700466e+00 -9.20171650e+00 -1.22311172e+01 58 4.69505443e+01 -3.39280663e+01 2.55323858e+01 | 4.69505443e+01 -3.39280663e+01 2.55323858e+01 59 -1.08367637e+00 -9.87477442e-01 -1.59732361e-01 | -1.08367637e+00 -9.87477442e-01 -1.59732361e-01 60 -1.65089279e+00 -1.29924554e+00 -4.15240409e+00 | -1.65089279e+00 -1.29924554e+00 -4.15240409e+00 61 1.91093637e+00 3.08779352e+00 2.50551187e+00 | 1.91093637e+00 3.08779352e+00 2.50551187e+00 62 -4.02095801e+00 8.58428411e+00 1.35843562e+01 | -4.02095801e+00 8.58428411e+00 1.35843562e+01 63 5.21203463e-02 -1.16708560e+00 -1.07770348e+00 | 5.21203463e-02 -1.16708560e+00 -1.07770348e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mg (Configuration in file "config-Mg.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [29, 55, 46, 28, 24, 50, 54, 40, 57, 36, 31, 25, 22, 18, 61, 42, 19, 30, 13, 16, 39, 56, 12, 59, 4, 11, 52, 37, 3, 0, 17, 10, 44, 63, 45, 51, 9, 27, 48, 20, 7, 53, 15, 62, 32, 34, 2, 60, 38, 58, 5, 35, 26, 41, 6, 1, 21, 8, 49, 23, 47, 14, 43, 33] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 331.229509033 V(r_1,...,r_N) = 331.229509033 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 -1.10630739e+01 -4.58906766e+00 -9.02437549e+00 | -1.10630739e+01 -4.58906766e+00 -9.02437549e+00 1 1.82366068e+00 1.28562747e+00 2.85094431e+00 | 1.82366068e+00 1.28562747e+00 2.85094431e+00 2 9.44475927e-01 3.12192507e+00 -2.92682942e+00 | 9.44475927e-01 3.12192507e+00 -2.92682942e+00 3 -1.95640352e-01 -1.29510502e+01 4.97047077e+00 | -1.95640352e-01 -1.29510502e+01 4.97047077e+00 4 1.41375015e+00 -1.50776580e+01 1.66179535e+00 | 1.41375015e+00 -1.50776580e+01 1.66179535e+00 5 -1.16205849e+01 -5.33084020e+00 2.29079012e+01 | -1.16205849e+01 -5.33084020e+00 2.29079012e+01 6 -3.37707099e+00 -6.63257952e+00 -6.88561690e+00 | -3.37707099e+00 -6.63257952e+00 -6.88561690e+00 7 5.30827355e+01 -6.61592964e+00 -4.59460666e+01 | 5.30827355e+01 -6.61592964e+00 -4.59460666e+01 8 -7.02156340e-01 -2.40742230e-01 -1.68287651e-01 | -7.02156340e-01 -2.40742230e-01 -1.68287651e-01 9 -1.60398766e+01 1.75197269e+01 -1.81440908e+01 | -1.60398766e+01 1.75197269e+01 -1.81440908e+01 10 -1.95966898e+01 -2.56430488e+00 -9.83202597e+00 | -1.95966898e+01 -2.56430488e+00 -9.83202597e+00 11 2.09833427e+01 4.82775655e+00 6.94262383e+00 | 2.09833427e+01 4.82775655e+00 6.94262383e+00 12 1.61235090e+01 -2.22587489e+01 1.87278639e+01 | 1.61235090e+01 -2.22587489e+01 1.87278639e+01 13 3.06995627e+00 1.71792625e-01 2.25894377e-01 | 3.06995627e+00 1.71792625e-01 2.25894377e-01 14 1.92062668e+01 1.42140202e+01 -1.76774774e+01 | 1.92062668e+01 1.42140202e+01 -1.76774774e+01 15 -4.23229756e+01 4.79439406e+01 -1.19954681e+02 | -4.23229756e+01 4.79439406e+01 -1.19954681e+02 16 -1.47585713e+01 -1.46187375e+01 -2.48102161e+01 | -1.47585713e+01 -1.46187375e+01 -2.48102161e+01 17 1.54732979e+01 1.00189320e+01 1.87792009e+01 | 1.54732979e+01 1.00189320e+01 1.87792009e+01 18 -2.20020279e+00 1.81986494e+00 -5.21788645e+00 | -2.20020279e+00 1.81986494e+00 -5.21788645e+00 19 -1.06032127e+01 1.71007223e+01 -7.67023835e+00 | -1.06032127e+01 1.71007223e+01 -7.67023835e+00 20 -1.87606582e+01 -2.07179406e+01 -1.23533756e+01 | -1.87606582e+01 -2.07179406e+01 -1.23533756e+01 21 9.56124630e+00 1.39018326e-02 2.85796529e+01 | 9.56124630e+00 1.39018326e-02 2.85796529e+01 22 -1.10963118e+01 -1.46412648e+00 2.55934620e-02 | -1.10963118e+01 -1.46412648e+00 2.55934620e-02 23 2.90142381e+00 1.19471587e+01 -3.52952856e-01 | 2.90142381e+00 1.19471587e+01 -3.52952856e-01 24 -4.35012084e+00 1.08551982e+01 -1.27052929e+01 | -4.35012084e+00 1.08551982e+01 -1.27052929e+01 25 7.94997520e+00 1.34246431e+00 3.57556477e+00 | 7.94997520e+00 1.34246431e+00 3.57556477e+00 26 -4.18895425e+00 -2.03803447e+01 -1.04021542e+01 | -4.18895425e+00 -2.03803447e+01 -1.04021542e+01 27 4.25066072e+00 2.03994002e+01 1.05459356e+01 | 4.25066072e+00 2.03994002e+01 1.05459356e+01 28 -6.70708111e-02 -1.70147506e+01 -1.44391571e+01 | -6.70708111e-02 -1.70147506e+01 -1.44391571e+01 29 2.97029212e+00 1.27682953e+01 2.30861446e+00 | 2.97029212e+00 1.27682953e+01 2.30861446e+00 30 2.33881656e+01 4.70211172e+00 -5.13980241e+00 | 2.33881656e+01 4.70211172e+00 -5.13980241e+00 31 -8.57384091e-02 -8.28430736e-02 2.09224410e-01 | -8.57384091e-02 -8.28430736e-02 2.09224410e-01 32 -1.32076843e+00 -1.77776299e+00 -2.12426713e+00 | -1.32076843e+00 -1.77776299e+00 -2.12426713e+00 33 2.59878692e+01 -4.54936774e+01 -3.50479294e+01 | 2.59878692e+01 -4.54936774e+01 -3.50479294e+01 34 1.10324214e+00 -2.69293034e+00 1.10407092e+00 | 1.10324214e+00 -2.69293034e+00 1.10407092e+00 35 -4.42423915e+00 -2.76237608e-01 2.14154749e+00 | -4.42423915e+00 -2.76237608e-01 2.14154749e+00 36 1.22807982e+00 -1.42912257e+00 1.68091644e+00 | 1.22807982e+00 -1.42912257e+00 1.68091644e+00 37 -2.48145756e+01 -1.28250620e+01 1.66747174e+01 | -2.48145756e+01 -1.28250620e+01 1.66747174e+01 38 -2.67039055e+01 4.19123878e+01 3.15080570e+01 | -2.67039055e+01 4.19123878e+01 3.15080570e+01 39 -2.66892645e-02 5.95752067e+00 5.40465895e+00 | -2.66892645e-02 5.95752067e+00 5.40465895e+00 40 -9.62178880e+00 -1.84585860e+01 -1.97848870e+01 | -9.62178880e+00 -1.84585860e+01 -1.97848870e+01 41 1.13360820e+01 -1.13686482e+01 -9.80743292e+00 | 1.13360820e+01 -1.13686482e+01 -9.80743292e+00 42 3.57352308e+01 -5.12779888e+01 1.19810901e+02 | 3.57352308e+01 -5.12779888e+01 1.19810901e+02 43 8.60789154e+00 -5.09848825e+00 -1.78135756e+00 | 8.60789154e+00 -5.09848825e+00 -1.78135756e+00 44 2.29402467e+00 -8.98579433e+00 6.38166590e+00 | 2.29402467e+00 -8.98579433e+00 6.38166590e+00 45 4.81458113e+00 2.88353943e+00 1.83920383e+00 | 4.81458113e+00 2.88353943e+00 1.83920383e+00 46 1.31359075e+01 3.13395813e+01 -4.05194151e+00 | 1.31359075e+01 3.13395813e+01 -4.05194151e+00 47 7.38138392e+00 1.28647991e+01 1.45173877e+01 | 7.38138392e+00 1.28647991e+01 1.45173877e+01 48 -5.63651628e+01 1.98885662e+01 5.20164046e+01 | -5.63651628e+01 1.98885662e+01 5.20164046e+01 49 -6.37798248e+01 8.07807046e+01 -9.00196593e+01 | -6.37798248e+01 8.07807046e+01 -9.00196593e+01 50 -8.94432684e+00 -2.07062135e+01 -1.00217555e+01 | -8.94432684e+00 -2.07062135e+01 -1.00217555e+01 51 1.20679662e+01 1.92114524e+01 1.63540540e+01 | 1.20679662e+01 1.92114524e+01 1.63540540e+01 52 7.33694655e+01 -8.97660609e+01 8.40935347e+01 | 7.33694655e+01 -8.97660609e+01 8.40935347e+01 53 1.26591245e+00 2.46299282e-01 1.99133201e+00 | 1.26591245e+00 2.46299282e-01 1.99133201e+00 54 -1.46403075e+01 3.81497996e+00 3.86352313e+00 | -1.46403075e+01 3.81497996e+00 3.86352313e+00 55 2.42118816e+00 2.44061050e+00 2.10505630e+00 | 2.42118816e+00 2.44061050e+00 2.10505630e+00 56 2.88414915e+00 2.97926109e+00 -2.29914252e+00 | 2.88414915e+00 2.97926109e+00 -2.29914252e+00 57 8.18025887e+01 -7.61252524e+01 -7.71120974e+01 | 8.18025887e+01 -7.61252524e+01 -7.71120974e+01 58 -1.60621018e+01 -1.08695151e+01 -1.71705366e+01 | -1.60621018e+01 -1.08695151e+01 -1.71705366e+01 59 1.61489922e+01 1.92454884e+01 2.85124921e+01 | 1.61489922e+01 1.92454884e+01 2.85124921e+01 60 -4.30406967e+00 3.28947746e+00 3.92097421e+00 | -4.30406967e+00 3.28947746e+00 3.92097421e+00 61 8.43414759e-01 8.73845247e-01 8.86906201e-01 | 8.43414759e-01 8.73845247e-01 8.86906201e-01 62 -8.47324453e+01 7.47132411e+01 7.00102518e+01 | -8.47324453e+01 7.47132411e+01 7.00102518e+01 63 1.19838643e+00 5.19641102e+00 5.74259835e+00 | 1.19838643e+00 5.19641102e+00 5.74259835e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zr (Configuration in file "config-Zr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 29, 22, 10, 39, 24, 25, 37, 49, 47, 3, 35, 46, 45, 59, 50, 56, 27, 57, 54, 43, 32, 2, 30, 5, 6, 53, 17, 33, 1, 23, 52, 21, 28, 36, 11, 34, 7, 41, 4, 48, 38, 58, 20, 60, 13, 12, 9, 40, 8, 15, 55, 31, 26, 19, 51, 16, 18, 42, 14, 44, 62, 61, 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)) = 116.666386274 V(r_1,...,r_N) = 116.666386274 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 -4.86261132e+01 -2.79420669e+01 -3.92792461e+01 | -4.86261132e+01 -2.79420669e+01 -3.92792461e+01 1 1.83783254e+01 6.44201044e+00 2.67471124e+01 | 1.83783254e+01 6.44201044e+00 2.67471124e+01 2 7.23728442e+00 1.02658341e+01 -1.77023629e+01 | 7.23728442e+00 1.02658341e+01 -1.77023629e+01 3 -1.09301435e+01 -1.87609149e+01 9.07967183e+00 | -1.09301435e+01 -1.87609149e+01 9.07967183e+00 4 3.02747292e+01 -1.17301852e+01 1.10934940e+01 | 3.02747292e+01 -1.17301852e+01 1.10934940e+01 5 -3.52815707e+00 -5.15536314e+00 -9.37039603e+00 | -3.52815707e+00 -5.15536314e+00 -9.37039603e+00 6 -9.34601736e+00 1.99432751e+01 1.63939389e+01 | -9.34601736e+00 1.99432751e+01 1.63939389e+01 7 8.43036470e+00 -4.39350393e+00 -2.66479265e+00 | 8.43036470e+00 -4.39350393e+00 -2.66479265e+00 8 -2.42925067e+00 -7.88171814e-02 -2.77719012e+00 | -2.42925067e+00 -7.88171814e-02 -2.77719012e+00 9 -7.50486401e+00 -5.29054432e+00 2.80485543e+00 | -7.50486401e+00 -5.29054432e+00 2.80485543e+00 10 -3.23723652e+01 -4.24987627e+01 -1.04135692e+02 | -3.23723652e+01 -4.24987627e+01 -1.04135692e+02 11 5.28468833e+01 6.23553730e+01 8.31963879e+01 | 5.28468833e+01 6.23553730e+01 8.31963879e+01 12 2.66552464e+00 -2.38184474e+01 4.83568682e+00 | 2.66552464e+00 -2.38184474e+01 4.83568682e+00 13 4.38658525e+00 -2.27995533e+00 -1.57115924e+00 | 4.38658525e+00 -2.27995533e+00 -1.57115924e+00 14 -2.42224405e+01 -7.27335292e+00 -7.25000198e+00 | -2.42224405e+01 -7.27335292e+00 -7.25000198e+00 15 4.99568178e+00 4.88749173e+00 -2.54320736e+01 | 4.99568178e+00 4.88749173e+00 -2.54320736e+01 16 -7.43625930e-04 -2.87170853e-01 -1.56146698e-01 | -7.43625930e-04 -2.87170853e-01 -1.56146698e-01 17 9.62046869e+00 -2.75136570e+01 -1.65399477e+01 | 9.62046869e+00 -2.75136570e+01 -1.65399477e+01 18 -1.50055507e+00 5.69395595e-01 -3.30557968e+00 | -1.50055507e+00 5.69395595e-01 -3.30557968e+00 19 -2.35239483e+00 4.37644166e+00 6.74640896e-01 | -2.35239483e+00 4.37644166e+00 6.74640896e-01 20 -1.93846344e+00 -3.43189056e-01 -2.16479733e+00 | -1.93846344e+00 -3.43189056e-01 -2.16479733e+00 21 3.12559227e+00 3.35755469e-02 -3.82544982e+00 | 3.12559227e+00 3.35755469e-02 -3.82544982e+00 22 -2.11700580e+01 2.52884859e+01 -2.35935783e-01 | -2.11700580e+01 2.52884859e+01 -2.35935783e-01 23 -3.09003275e+00 9.57735152e+00 6.59984862e+00 | -3.09003275e+00 9.57735152e+00 6.59984862e+00 24 8.11913054e+00 1.03045991e+01 -1.62912006e+01 | 8.11913054e+00 1.03045991e+01 -1.62912006e+01 25 3.35139066e-01 -1.04625294e+01 2.71013551e+00 | 3.35139066e-01 -1.04625294e+01 2.71013551e+00 26 6.80772237e+00 8.40032461e+00 -1.02349217e+01 | 6.80772237e+00 8.40032461e+00 -1.02349217e+01 27 2.68350132e+00 1.36993967e+00 2.55830115e+00 | 2.68350132e+00 1.36993967e+00 2.55830115e+00 28 -2.04042928e+01 9.86871432e+00 -1.14796581e+01 | -2.04042928e+01 9.86871432e+00 -1.14796581e+01 29 2.94844778e+01 1.52999646e+01 7.82987670e+00 | 2.94844778e+01 1.52999646e+01 7.82987670e+00 30 -7.70521336e+00 -6.84483293e+00 -2.22802891e+00 | -7.70521336e+00 -6.84483293e+00 -2.22802891e+00 31 4.67943202e+00 1.57451526e+01 4.14262544e+00 | 4.67943202e+00 1.57451526e+01 4.14262544e+00 32 -1.03976519e+00 -5.43807892e-01 -1.57897305e+00 | -1.03976519e+00 -5.43807892e-01 -1.57897305e+00 33 -1.75691824e+01 4.15954056e+01 -3.04861952e+01 | -1.75691824e+01 4.15954056e+01 -3.04861952e+01 34 -4.54697464e+01 -1.52683134e+02 -1.59223427e+01 | -4.54697464e+01 -1.52683134e+02 -1.59223427e+01 35 4.73268987e+01 1.57218920e+02 2.87584310e+01 | 4.73268987e+01 1.57218920e+02 2.87584310e+01 36 2.22024552e+01 -5.13202309e+01 2.22308343e+01 | 2.22024552e+01 -5.13202309e+01 2.22308343e+01 37 6.22152452e-02 2.96619120e+00 7.68788708e+00 | 6.22152452e-02 2.96619120e+00 7.68788708e+00 38 -1.39864594e+01 -1.74100104e+00 3.54107196e+00 | -1.39864594e+01 -1.74100104e+00 3.54107196e+00 39 2.32689112e+00 5.44125688e+00 3.12921993e+00 | 2.32689112e+00 5.44125688e+00 3.12921993e+00 40 -9.63909828e+00 -1.72154216e+01 -1.27450201e+01 | -9.63909828e+00 -1.72154216e+01 -1.27450201e+01 41 1.15348934e+00 3.60053156e+00 1.37227746e+01 | 1.15348934e+00 3.60053156e+00 1.37227746e+01 42 7.25737733e+00 4.44439355e+00 3.92264414e+01 | 7.25737733e+00 4.44439355e+00 3.92264414e+01 43 5.73950974e-01 8.93939562e-01 1.02151065e+00 | 5.73950974e-01 8.93939562e-01 1.02151065e+00 44 1.31436929e+00 -5.81175915e+00 5.52312896e+00 | 1.31436929e+00 -5.81175915e+00 5.52312896e+00 45 2.20029831e+00 1.24531048e+00 1.41602238e+00 | 2.20029831e+00 1.24531048e+00 1.41602238e+00 46 3.63611804e+00 -2.57811137e-01 -3.24795237e+00 | 3.63611804e+00 -2.57811137e-01 -3.24795237e+00 47 7.95498954e-01 9.44353623e-01 5.11306698e+00 | 7.95498954e-01 9.44353623e-01 5.11306698e+00 48 -1.22815673e+01 5.66418387e+00 2.46763996e+00 | -1.22815673e+01 5.66418387e+00 2.46763996e+00 49 4.33916498e+00 -8.77539838e+00 -6.96882975e+00 | 4.33916498e+00 -8.77539838e+00 -6.96882975e+00 50 -7.69023917e+00 7.58712191e+00 1.64578289e+01 | -7.69023917e+00 7.58712191e+00 1.64578289e+01 51 -1.17532208e+00 4.64162685e+00 -5.34903925e-01 | -1.17532208e+00 4.64162685e+00 -5.34903925e-01 52 -1.23836721e+01 -8.05390380e+01 4.28377182e+00 | -1.23836721e+01 -8.05390380e+01 4.28377182e+00 53 1.40839219e+01 7.98060636e+01 -8.35382277e-01 | 1.40839219e+01 7.98060636e+01 -8.35382277e-01 54 -1.27217027e+01 -2.44155872e-01 -5.05362675e+00 | -1.27217027e+01 -2.44155872e-01 -5.05362675e+00 55 5.50710161e+00 9.15984204e+00 1.23829625e+01 | 5.50710161e+00 9.15984204e+00 1.23829625e+01 56 9.39515205e+00 -1.46401959e+01 -1.26469670e+00 | 9.39515205e+00 -1.46401959e+01 -1.26469670e+00 57 -8.17726121e+01 -6.46647180e+00 -8.98257535e+01 | -8.17726121e+01 -6.46647180e+00 -8.98257535e+01 58 -2.16298528e+01 -1.01957620e+01 -1.59052556e+01 | -2.16298528e+01 -1.01957620e+01 -1.59052556e+01 59 2.65788434e+01 8.45044851e+00 2.16769009e+01 | 2.65788434e+01 8.45044851e+00 2.16769009e+01 60 9.37280023e+01 -8.88529687e-01 9.02406090e+01 | 9.37280023e+01 -8.88529687e-01 9.02406090e+01 61 -5.45212028e-01 1.56166375e-01 -3.82057984e-01 | -5.45212028e-01 1.56166375e-01 -3.82057984e-01 62 -2.12752971e+00 7.17652522e+00 3.40369868e+00 | -2.12752971e+00 7.17652522e+00 3.40369868e+00 63 6.00475607e-01 2.75800834e-01 4.45194686e-01 | 6.00475607e-01 2.75800834e-01 4.45194686e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Cu Mg Zr (Configuration in file "config-CuMgZr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 61, 41, 46, 44, 8, 42, 9, 5, 7, 36, 35, 31, 17, 51, 38, 60, 13, 53, 0, 21, 20, 55, 30, 28, 63, 62, 54, 24, 57, 23, 12, 40, 37, 48, 11, 10, 33, 15, 52, 32, 2, 6, 59, 4, 56, 3, 58, 34, 49, 50, 14, 39, 18, 27, 22, 45, 29, 47, 43, 16, 1, 26, 25] 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)) = 244.652503333 V(r_1,...,r_N) = 244.652503333 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.15045545e+00 -2.16569353e+00 -3.25215071e+00 | -6.15045545e+00 -2.16569353e+00 -3.25215071e+00 1 -2.90599915e+01 2.72373367e+01 -4.71130819e+01 | -2.90599915e+01 2.72373367e+01 -4.71130819e+01 2 -9.17844470e+00 -4.77240636e+00 -1.21486476e+01 | -9.17844470e+00 -4.77240636e+00 -1.21486476e+01 3 -2.01375806e+01 2.92000003e+01 2.28703856e+00 | -2.01375806e+01 2.92000003e+01 2.28703856e+00 4 3.45231620e+01 -2.69508110e+01 5.06510035e+01 | 3.45231620e+01 -2.69508110e+01 5.06510035e+01 5 -3.55459102e+01 3.90103768e+01 -2.77370412e+01 | -3.55459102e+01 3.90103768e+01 -2.77370412e+01 6 -9.33108684e+00 -4.25812122e+00 -9.35042724e+00 | -9.33108684e+00 -4.25812122e+00 -9.35042724e+00 7 -4.12391078e+01 6.21838245e+01 -7.60318979e+01 | -4.12391078e+01 6.21838245e+01 -7.60318979e+01 8 -1.25790624e+01 -1.49799838e+01 -1.64991698e+01 | -1.25790624e+01 -1.49799838e+01 -1.64991698e+01 9 6.28340995e-01 -2.65978863e+01 2.89528984e+01 | 6.28340995e-01 -2.65978863e+01 2.89528984e+01 10 2.20598578e+01 3.27649656e+01 -2.94803093e+01 | 2.20598578e+01 3.27649656e+01 -2.94803093e+01 11 4.24089597e-01 5.35849491e-01 6.21814842e-01 | 4.24089597e-01 5.35849491e-01 6.21814842e-01 12 1.56163286e+00 -3.87286463e+00 1.14085893e+00 | 1.56163286e+00 -3.87286463e+00 1.14085893e+00 13 1.57170870e+01 -1.38095428e+01 -1.39857415e+00 | 1.57170870e+01 -1.38095428e+01 -1.39857415e+00 14 1.66100331e+01 -1.73562847e+01 1.82243699e+01 | 1.66100331e+01 -1.73562847e+01 1.82243699e+01 15 1.49807455e+01 -1.89727963e+01 -2.26632568e+01 | 1.49807455e+01 -1.89727963e+01 -2.26632568e+01 16 -1.82771301e+01 -1.96991315e+01 -2.28972494e+01 | -1.82771301e+01 -1.96991315e+01 -2.28972494e+01 17 3.06110759e+01 -1.75362012e+01 4.08857515e+00 | 3.06110759e+01 -1.75362012e+01 4.08857515e+00 18 4.07908907e+00 3.59075877e+00 -5.38715543e+00 | 4.07908907e+00 3.59075877e+00 -5.38715543e+00 19 -6.05095814e-01 8.17080434e+00 -5.26558542e+00 | -6.05095814e-01 8.17080434e+00 -5.26558542e+00 20 -2.11353213e+00 2.59159249e+00 -6.64728280e-01 | -2.11353213e+00 2.59159249e+00 -6.64728280e-01 21 -4.02212835e+00 8.40191999e-02 3.55696218e+00 | -4.02212835e+00 8.40191999e-02 3.55696218e+00 22 -5.63168233e+01 5.33397927e+00 -2.20118983e+01 | -5.63168233e+01 5.33397927e+00 -2.20118983e+01 23 4.08391901e+01 2.77890366e+01 4.71714321e+01 | 4.08391901e+01 2.77890366e+01 4.71714321e+01 24 -5.50977182e+01 -5.52824629e+01 -4.56369777e+01 | -5.50977182e+01 -5.52824629e+01 -4.56369777e+01 25 4.64444345e+01 5.43226266e+01 3.90283618e+01 | 4.64444345e+01 5.43226266e+01 3.90283618e+01 26 3.01191647e+00 1.81183455e+00 -4.56810082e+00 | 3.01191647e+00 1.81183455e+00 -4.56810082e+00 27 3.18243730e-01 1.55686579e+00 1.92738964e+00 | 3.18243730e-01 1.55686579e+00 1.92738964e+00 28 -2.08232189e+00 -7.06252419e+00 -1.64290803e+01 | -2.08232189e+00 -7.06252419e+00 -1.64290803e+01 29 2.36391333e+01 -7.54458230e+00 4.27018764e+00 | 2.36391333e+01 -7.54458230e+00 4.27018764e+00 30 4.71532081e+00 -7.85156606e+00 -2.94588152e+00 | 4.71532081e+00 -7.85156606e+00 -2.94588152e+00 31 -1.86301551e+00 5.08127446e+00 4.29521094e+00 | -1.86301551e+00 5.08127446e+00 4.29521094e+00 32 -7.80573348e+00 -5.30134149e+00 -2.50609831e+00 | -7.80573348e+00 -5.30134149e+00 -2.50609831e+00 33 6.53238766e+00 -8.11097879e-01 5.23331770e+00 | 6.53238766e+00 -8.11097879e-01 5.23331770e+00 34 4.82587801e+01 -5.19025660e+01 8.59517486e+01 | 4.82587801e+01 -5.19025660e+01 8.59517486e+01 35 -6.94459393e+00 1.50282642e+00 -3.99881616e+00 | -6.94459393e+00 1.50282642e+00 -3.99881616e+00 36 -1.14924018e+01 -1.76281582e+01 -8.67124687e+00 | -1.14924018e+01 -1.76281582e+01 -8.67124687e+00 37 1.15385893e+01 1.75715164e+01 8.73530506e+00 | 1.15385893e+01 1.75715164e+01 8.73530506e+00 38 -1.80543536e-01 9.86516289e-01 5.18868126e-01 | -1.80543536e-01 9.86516289e-01 5.18868126e-01 39 2.47315923e-01 4.63326267e-01 -3.49782973e-01 | 2.47315923e-01 4.63326267e-01 -3.49782973e-01 40 3.76340225e+01 -4.12954330e+01 2.75634793e+01 | 3.76340225e+01 -4.12954330e+01 2.75634793e+01 41 -1.17112776e+02 1.15749755e+02 -4.30623523e+01 | -1.17112776e+02 1.15749755e+02 -4.30623523e+01 42 -1.47863061e+01 1.23208336e+01 1.28491934e+00 | -1.47863061e+01 1.23208336e+01 1.28491934e+00 43 9.11757696e+00 -1.78041290e+00 -6.37577333e+00 | 9.11757696e+00 -1.78041290e+00 -6.37577333e+00 44 1.11571893e+02 -1.17725330e+02 3.31972487e+01 | 1.11571893e+02 -1.17725330e+02 3.31972487e+01 45 4.88825768e+00 2.12732129e+00 1.04839217e+01 | 4.88825768e+00 2.12732129e+00 1.04839217e+01 46 -1.09005621e+01 -7.83554401e+00 -1.03100151e+01 | -1.09005621e+01 -7.83554401e+00 -1.03100151e+01 47 9.71018133e+00 -3.05220531e-01 2.03936671e+01 | 9.71018133e+00 -3.05220531e-01 2.03936671e+01 48 8.88102299e-01 2.19297824e-01 -9.89288492e-03 | 8.88102299e-01 2.19297824e-01 -9.89288492e-03 49 -1.11115234e+02 -1.63403205e+02 7.55931290e+01 | -1.11115234e+02 -1.63403205e+02 7.55931290e+01 50 9.89137484e+01 1.40658842e+02 -8.22169858e+01 | 9.89137484e+01 1.40658842e+02 -8.22169858e+01 51 1.08929058e+01 2.32505038e+01 7.10879454e+00 | 1.08929058e+01 2.32505038e+01 7.10879454e+00 52 -4.42009328e+00 4.74061988e-01 3.41929985e+00 | -4.42009328e+00 4.74061988e-01 3.41929985e+00 53 -8.57375206e+00 -4.12555986e+00 7.15431791e+00 | -8.57375206e+00 -4.12555986e+00 7.15431791e+00 54 -5.27975918e+00 -7.58400965e+00 -5.28011813e+00 | -5.27975918e+00 -7.58400965e+00 -5.28011813e+00 55 5.37774092e+00 7.04060253e+00 5.45248062e+00 | 5.37774092e+00 7.04060253e+00 5.45248062e+00 56 -1.57179317e+01 1.15546087e+01 1.44038228e+01 | -1.57179317e+01 1.15546087e+01 1.44038228e+01 57 6.13041685e+00 -1.66202853e+00 6.67697170e-01 | 6.13041685e+00 -1.66202853e+00 6.67697170e-01 58 -7.97195456e+00 1.82866539e+01 1.60369423e+01 | -7.97195456e+00 1.82866539e+01 1.60369423e+01 59 1.34239351e+00 1.67679486e+00 1.94485458e+00 | 1.34239351e+00 1.67679486e+00 1.94485458e+00 60 -2.64809789e+00 6.04917703e+00 6.49548431e+00 | -2.64809789e+00 6.04917703e+00 6.49548431e+00 61 -7.25476631e-01 5.90114481e-01 -1.96261885e-01 | -7.25476631e-01 5.90114481e-01 -1.96261885e-01 62 5.92601794e+00 9.41891178e+00 -2.74587397e+00 | 5.92601794e+00 9.41891178e+00 -2.74587397e+00 63 1.40937884e-01 -1.13404375e+00 -6.50970479e-01 | 1.40937884e-01 -1.13404375e+00 -6.50970479e-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.