!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 Supported species : Al Co Ni 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 = [60, 54, 14, 4, 3, 42, 8, 39, 6, 44, 22, 20, 19, 58, 2, 26, 40, 25, 61, 12, 11, 27, 10, 32, 55, 17, 15, 21, 59, 56, 48, 57, 23, 37, 49, 63, 52, 33, 43, 7, 16, 53, 5, 38, 9, 47, 50, 45, 30, 34, 46, 62, 36, 41, 1, 24, 29, 31, 13, 28, 0, 18, 51, 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)) = -87.84481903419886 V(r_1,...,r_N) = -87.84481903419862 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 -1.97009862e+00 -1.30616009e-01 -6.10523122e-01 | -1.97009862e+00 -1.30616009e-01 -6.10523122e-01 1 1.31378127e+00 -2.28153622e-02 2.37961075e-01 | 1.31378127e+00 -2.28153622e-02 2.37961075e-01 2 -1.59962874e+00 1.04177025e+00 -1.31057544e+00 | -1.59962874e+00 1.04177025e+00 -1.31057544e+00 3 1.27478763e-01 1.13775380e+00 -2.65722474e+00 | 1.27478763e-01 1.13775380e+00 -2.65722474e+00 4 -1.37273512e+00 -1.65736898e+00 1.54841797e+00 | -1.37273512e+00 -1.65736898e+00 1.54841797e+00 5 1.38295426e+00 2.25591067e+00 -1.13874702e+00 | 1.38295426e+00 2.25591067e+00 -1.13874702e+00 6 -1.10456844e+00 -1.86185175e+00 -2.28932372e+00 | -1.10456844e+00 -1.86185175e+00 -2.28932372e+00 7 2.21838848e+00 3.23563214e+00 -1.08549350e+00 | 2.21838848e+00 3.23563214e+00 -1.08549350e+00 8 -1.29658598e+00 -1.56507626e-01 -1.64994907e+00 | -1.29658598e+00 -1.56507626e-01 -1.64994907e+00 9 4.15028700e-01 6.32483973e-01 3.19671309e+00 | 4.15028700e-01 6.32483973e-01 3.19671309e+00 10 -1.96954298e+00 -1.50671545e-01 -2.11798078e+00 | -1.96954298e+00 -1.50671545e-01 -2.11798078e+00 11 2.09996796e+00 3.27077662e-01 1.05844930e+00 | 2.09996796e+00 3.27077662e-01 1.05844930e+00 12 -2.07901107e+00 -2.86203227e+00 -2.19913010e+00 | -2.07901107e+00 -2.86203227e+00 -2.19913010e+00 13 2.78819000e+00 1.33769698e+00 1.59084919e+00 | 2.78819000e+00 1.33769698e+00 1.59084919e+00 14 1.09109769e+00 -2.61236437e+00 -1.43630424e-01 | 1.09109769e+00 -2.61236437e+00 -1.43630424e-01 15 1.29237325e+00 3.53648836e-02 7.91986335e-01 | 1.29237325e+00 3.53648836e-02 7.91986335e-01 16 -1.23574694e+00 -1.70732673e+00 -1.12786989e+00 | -1.23574694e+00 -1.70732673e+00 -1.12786989e+00 17 8.55690378e-01 -5.67641244e-01 2.60152583e+00 | 8.55690378e-01 -5.67641244e-01 2.60152583e+00 18 7.77457209e-01 -4.17710872e-01 -1.66641006e+00 | 7.77457209e-01 -4.17710872e-01 -1.66641006e+00 19 -2.53244697e+00 1.91829064e+00 -2.72015404e-01 | -2.53244697e+00 1.91829064e+00 -2.72015404e-01 20 -1.96586840e+00 1.96652132e+00 3.40368640e-01 | -1.96586840e+00 1.96652132e+00 3.40368640e-01 21 1.54770018e+00 1.17279992e+00 -3.17952461e-01 | 1.54770018e+00 1.17279992e+00 -3.17952461e-01 22 -1.23217765e+00 -9.76510484e-01 -1.36248566e+00 | -1.23217765e+00 -9.76510484e-01 -1.36248566e+00 23 3.71458865e-01 2.92604439e+00 1.19885031e+00 | 3.71458865e-01 2.92604439e+00 1.19885031e+00 24 -1.02012330e+00 -6.45449549e-01 -9.73467602e-01 | -1.02012330e+00 -6.45449549e-01 -9.73467602e-01 25 -8.69346175e-02 2.97345622e-01 1.85080984e+00 | -8.69346175e-02 2.97345622e-01 1.85080984e+00 26 -2.20274397e+00 6.46428122e-01 -2.08479770e+00 | -2.20274397e+00 6.46428122e-01 -2.08479770e+00 27 1.48957406e+00 -4.42214861e-01 1.94015590e+00 | 1.48957406e+00 -4.42214861e-01 1.94015590e+00 28 -1.33280225e+00 -1.82611659e+00 5.02829433e-01 | -1.33280225e+00 -1.82611659e+00 5.02829433e-01 29 1.19083778e+00 1.29221910e+00 1.45033382e+00 | 1.19083778e+00 1.29221910e+00 1.45033382e+00 30 1.40418803e+00 -1.50734481e+00 -2.39826257e-02 | 1.40418803e+00 -1.50734481e+00 -2.39826257e-02 31 -1.32193513e+00 7.97767218e-02 -1.38799573e-01 | -1.32193513e+00 7.97767218e-02 -1.38799573e-01 32 -9.49517078e-01 -5.66026403e-01 -1.74850918e+00 | -9.49517078e-01 -5.66026403e-01 -1.74850918e+00 33 1.51946311e+00 2.39440417e+00 -2.99430821e-02 | 1.51946311e+00 2.39440417e+00 -2.99430821e-02 34 1.51504153e+00 -2.66123811e+00 -5.65525048e-01 | 1.51504153e+00 -2.66123811e+00 -5.65525048e-01 35 2.43964722e-01 -2.33272507e+00 1.51692862e+00 | 2.43964722e-01 -2.33272507e+00 1.51692862e+00 36 -2.70467118e-01 -1.63690192e+00 8.49195542e-01 | -2.70467118e-01 -1.63690192e+00 8.49195542e-01 37 -9.32533131e-01 -8.20938589e-01 7.20477249e-01 | -9.32533131e-01 -8.20938589e-01 7.20477249e-01 38 -1.57517338e+00 -5.35339642e-01 -1.90617450e+00 | -1.57517338e+00 -5.35339642e-01 -1.90617450e+00 39 6.90426599e-01 -9.64578616e-01 2.06765105e+00 | 6.90426599e-01 -9.64578616e-01 2.06765105e+00 40 -1.18187199e+00 -1.42125022e+00 1.94088886e+00 | -1.18187199e+00 -1.42125022e+00 1.94088886e+00 41 1.59707003e+00 2.11038762e+00 -1.74502156e+00 | 1.59707003e+00 2.11038762e+00 -1.74502156e+00 42 -2.45840120e+00 -1.00427774e-01 -7.79823675e-01 | -2.45840120e+00 -1.00427774e-01 -7.79823675e-01 43 2.00171253e+00 9.15454760e-01 1.62924843e+00 | 2.00171253e+00 9.15454760e-01 1.62924843e+00 44 6.11904795e-01 -2.23365122e+00 -5.24982858e-01 | 6.11904795e-01 -2.23365122e+00 -5.24982858e-01 45 -1.55104723e-02 1.07244549e+00 4.46153662e-01 | -1.55104723e-02 1.07244549e+00 4.46153662e-01 46 -1.13125005e-01 4.79241050e-01 -6.06093260e-01 | -1.13125005e-01 4.79241050e-01 -6.06093260e-01 47 9.76298738e-01 1.99796313e+00 6.12826534e-01 | 9.76298738e-01 1.99796313e+00 6.12826534e-01 48 -2.90306877e+00 -5.66429620e-01 8.22304236e-01 | -2.90306877e+00 -5.66429620e-01 8.22304236e-01 49 8.85764732e-01 -3.66131008e-01 4.82645892e-01 | 8.85764732e-01 -3.66131008e-01 4.82645892e-01 50 1.81751943e+00 -2.59783401e+00 -1.62256119e+00 | 1.81751943e+00 -2.59783401e+00 -1.62256119e+00 51 -5.35231718e-01 3.11668286e+00 1.28145309e-01 | -5.35231718e-01 3.11668286e+00 1.28145309e-01 52 -6.41205491e-01 2.16012192e+00 -1.16473789e+00 | -6.41205491e-01 2.16012192e+00 -1.16473789e+00 53 4.43657185e-01 -1.72287075e-01 1.97505809e+00 | 4.43657185e-01 -1.72287075e-01 1.97505809e+00 54 -2.59218386e+00 2.14280116e-01 6.00363901e-01 | -2.59218386e+00 2.14280116e-01 6.00363901e-01 55 2.05418828e+00 1.25711614e-01 -1.99385094e-02 | 2.05418828e+00 1.25711614e-01 -1.99385094e-02 56 -8.20322422e-01 -4.37205377e-01 8.22505449e-01 | -8.20322422e-01 -4.37205377e-01 8.22505449e-01 57 8.55282097e-01 -2.00236669e-02 -3.09235343e+00 | 8.55282097e-01 -2.00236669e-02 -3.09235343e+00 58 1.86003402e+00 -8.10628699e-01 1.21515972e+00 | 1.86003402e+00 -8.10628699e-01 1.21515972e+00 59 -5.06388635e-01 -6.06353068e-01 1.00954881e+00 | -5.06388635e-01 -6.06353068e-01 1.00954881e+00 60 7.89801981e-01 -4.27627363e-01 6.19253148e-01 | 7.89801981e-01 -4.27627363e-01 6.19253148e-01 61 5.12842683e-03 9.56630605e-01 1.42901472e-01 | 5.12842683e-03 9.56630605e-01 1.42901472e-01 62 1.15002505e+00 1.59693313e+00 1.70560546e+00 | 1.15002505e+00 1.59693313e+00 1.70560546e+00 63 4.34500309e-01 -6.21232168e-01 -6.40089081e-01 | 4.34500309e-01 -6.21232168e-01 -6.40089081e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Co (Configuration in file "config-Co.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 60, 6, 40, 53, 55, 2, 22, 16, 15, 41, 42, 47, 35, 39, 9, 8, 63, 37, 24, 52, 43, 7, 34, 19, 58, 36, 51, 31, 62, 44, 28, 38, 0, 23, 13, 26, 18, 32, 14, 3, 10, 11, 21, 30, 46, 45, 12, 54, 56, 57, 27, 20, 4, 48, 5, 49, 50, 25, 61, 1, 59, 29, 17] 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)) = 968.2240783235864 V(r_1,...,r_N) = 968.2240783235854 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 3.91084243e-01 3.38151097e-01 4.87778334e-01 | 3.91084243e-01 3.38151097e-01 4.87778334e-01 1 7.75924197e+00 1.24766495e+01 -8.34621437e+00 | 7.75924197e+00 1.24766495e+01 -8.34621437e+00 2 -2.65029714e+01 -3.00096746e+01 -2.25368678e+01 | -2.65029714e+01 -3.00096746e+01 -2.25368678e+01 3 2.43578574e+01 3.75195623e+01 1.30925145e+01 | 2.43578574e+01 3.75195623e+01 1.30925145e+01 4 8.59303767e+00 -2.24834897e+01 -8.11377508e-01 | 8.59303767e+00 -2.24834897e+01 -8.11377508e-01 5 5.31966058e+02 -8.35990690e+02 -8.91402281e+02 | 5.31966058e+02 -8.35990690e+02 -8.91402281e+02 6 -1.91225394e+01 5.26589079e+00 3.67729746e+00 | -1.91225394e+01 5.26589079e+00 3.67729746e+00 7 -1.93152920e+00 7.36439134e-01 -1.29540786e+00 | -1.93152920e+00 7.36439134e-01 -1.29540786e+00 8 -2.06552637e-01 6.05899406e-01 7.41225984e-01 | -2.06552637e-01 6.05899406e-01 7.41225984e-01 9 -1.14908849e+01 5.54673380e+00 -3.00923808e+00 | -1.14908849e+01 5.54673380e+00 -3.00923808e+00 10 -7.37874826e-01 3.93835378e-01 1.03030298e+00 | -7.37874826e-01 3.93835378e-01 1.03030298e+00 11 1.45250802e+02 -9.49435094e+01 -3.71510270e+02 | 1.45250802e+02 -9.49435094e+01 -3.71510270e+02 12 6.58788445e+00 -6.74850694e+00 -2.70842806e-01 | 6.58788445e+00 -6.74850694e+00 -2.70842806e-01 13 2.72088243e+00 4.12322722e+00 4.69005724e+00 | 2.72088243e+00 4.12322722e+00 4.69005724e+00 14 1.03648562e+01 3.66816919e+00 2.71942230e+00 | 1.03648562e+01 3.66816919e+00 2.71942230e+00 15 2.19689933e+02 -1.10656261e+02 -2.18520447e+02 | 2.19689933e+02 -1.10656261e+02 -2.18520447e+02 16 2.57054590e-01 -5.58739136e-01 2.80179893e-01 | 2.57054590e-01 -5.58739136e-01 2.80179893e-01 17 -1.46263733e+01 -1.50964137e+01 8.94602647e+00 | -1.46263733e+01 -1.50964137e+01 8.94602647e+00 18 1.40334489e+01 1.45857016e+01 -1.12090548e+01 | 1.40334489e+01 1.45857016e+01 -1.12090548e+01 19 -3.21863509e-01 -1.11288314e+00 4.01656436e-01 | -3.21863509e-01 -1.11288314e+00 4.01656436e-01 20 -6.28589190e+02 -4.56097705e+02 -9.30860506e+02 | -6.28589190e+02 -4.56097705e+02 -9.30860506e+02 21 6.27742117e+02 4.58088095e+02 9.30236947e+02 | 6.27742117e+02 4.58088095e+02 9.30236947e+02 22 -3.07312121e+00 3.15100601e+00 5.20392884e+00 | -3.07312121e+00 3.15100601e+00 5.20392884e+00 23 -1.19024367e+02 1.26833030e+02 -1.13053388e+02 | -1.19024367e+02 1.26833030e+02 -1.13053388e+02 24 3.81010580e+00 -5.41760198e+00 -1.77503898e+00 | 3.81010580e+00 -5.41760198e+00 -1.77503898e+00 25 -3.10369973e+01 -2.87399257e+01 1.50608819e+01 | -3.10369973e+01 -2.87399257e+01 1.50608819e+01 26 2.71467971e+01 2.11733600e+01 -1.77829534e+01 | 2.71467971e+01 2.11733600e+01 -1.77829534e+01 27 5.02678701e+00 4.16544598e+00 4.36059977e+00 | 5.02678701e+00 4.16544598e+00 4.36059977e+00 28 -1.47366833e+02 9.54995059e+01 3.72690591e+02 | -1.47366833e+02 9.54995059e+01 3.72690591e+02 29 1.53625917e+03 -7.81973236e+02 -9.49654121e+02 | 1.53625917e+03 -7.81973236e+02 -9.49654121e+02 30 -3.13919842e+01 -9.64510670e+01 -3.72635035e+01 | -3.13919842e+01 -9.64510670e+01 -3.72635035e+01 31 3.01223214e+01 9.59206562e+01 4.05480618e+01 | 3.01223214e+01 9.59206562e+01 4.05480618e+01 32 6.01506485e-01 4.46734051e-01 -1.51951069e+00 | 6.01506485e-01 4.46734051e-01 -1.51951069e+00 33 3.41133636e+01 -1.30009029e+02 -2.65542155e+01 | 3.41133636e+01 -1.30009029e+02 -2.65542155e+01 34 -5.29447264e+02 8.28526165e+02 9.08353075e+02 | -5.29447264e+02 8.28526165e+02 9.08353075e+02 35 5.79906188e+00 -4.14643710e+00 -1.29450614e+01 | 5.79906188e+00 -4.14643710e+00 -1.29450614e+01 36 -8.03077650e+02 -1.03611503e+03 -7.77936504e+02 | -8.03077650e+02 -1.03611503e+03 -7.77936504e+02 37 7.81161921e+02 1.00924357e+03 8.04632989e+02 | 7.81161921e+02 1.00924357e+03 8.04632989e+02 38 -3.17688666e+01 1.31679519e+02 2.41779041e+01 | -3.17688666e+01 1.31679519e+02 2.41779041e+01 39 1.11838490e+00 -1.56040200e-01 1.33248352e+00 | 1.11838490e+00 -1.56040200e-01 1.33248352e+00 40 5.24199169e-01 1.01449243e+00 5.74204593e-01 | 5.24199169e-01 1.01449243e+00 5.74204593e-01 41 -2.41401573e+02 -1.60991566e+02 3.63264136e+02 | -2.41401573e+02 -1.60991566e+02 3.63264136e+02 42 2.51049324e+02 1.48686325e+02 -3.73498056e+02 | 2.51049324e+02 1.48686325e+02 -3.73498056e+02 43 1.67193284e+01 -3.47143524e+00 -1.21888737e+01 | 1.67193284e+01 -3.47143524e+00 -1.21888737e+01 44 7.18723818e-01 -3.96705215e+00 9.99879462e-01 | 7.18723818e-01 -3.96705215e+00 9.99879462e-01 45 -6.10459334e-01 4.32166116e-01 -6.98976548e-01 | -6.10459334e-01 4.32166116e-01 -6.98976548e-01 46 -4.11318387e+01 -4.33434031e+01 -8.75851176e+01 | -4.11318387e+01 -4.33434031e+01 -8.75851176e+01 47 4.33096244e+01 8.35367072e+01 6.28280400e+01 | 4.33096244e+01 8.35367072e+01 6.28280400e+01 48 -1.60143474e+01 -1.11974648e+01 -3.76463693e+01 | -1.60143474e+01 -1.11974648e+01 -3.76463693e+01 49 5.13700054e+00 1.90275323e+01 2.72976106e+01 | 5.13700054e+00 1.90275323e+01 2.72976106e+01 50 1.03501083e+02 -1.57674757e+02 9.50418172e+01 | 1.03501083e+02 -1.57674757e+02 9.50418172e+01 51 1.30692905e+01 3.59954564e+01 1.22934963e+01 | 1.30692905e+01 3.59954564e+01 1.22934963e+01 52 5.15743483e+00 -9.94810553e-01 2.18154731e+01 | 5.15743483e+00 -9.94810553e-01 2.18154731e+01 53 -6.04085287e+01 -8.08343215e+01 5.97661622e+01 | -6.04085287e+01 -8.08343215e+01 5.97661622e+01 54 -5.69721860e+00 -1.04614961e+01 -7.05354340e+00 | -5.69721860e+00 -1.04614961e+01 -7.05354340e+00 55 7.12274636e+00 9.77067738e+00 6.19083473e+00 | 7.12274636e+00 9.77067738e+00 6.19083473e+00 56 -2.22830730e+02 8.83609668e+01 2.15230708e+02 | -2.22830730e+02 8.83609668e+01 2.15230708e+02 57 3.35804859e+00 1.84989403e+01 3.47994749e+00 | 3.35804859e+00 1.84989403e+01 3.47994749e+00 58 -1.53910389e+03 7.77700218e+02 9.47634197e+02 | -1.53910389e+03 7.77700218e+02 9.47634197e+02 59 1.30886079e+00 2.87664284e+00 1.03825357e+00 | 1.30886079e+00 2.87664284e+00 1.03825357e+00 60 -1.24306532e+01 1.11667478e+01 1.19946796e+01 | -1.24306532e+01 1.11667478e+01 1.19946796e+01 61 -7.58178728e-01 -1.80793637e-01 -7.60113591e-01 | -7.58178728e-01 -1.80793637e-01 -7.60113591e-01 62 6.36920745e+01 7.33891964e+01 -5.39892689e+01 | 6.36920745e+01 7.33891964e+01 -5.39892689e+01 63 5.62862597e-01 -6.20075193e-01 -4.36241117e-01 | 5.62862597e-01 -6.20075193e-01 -4.36241117e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 11, 30, 41, 21, 55, 20, 58, 63, 47, 48, 1, 62, 15, 45, 13, 33, 56, 37, 53, 6, 4, 39, 32, 59, 50, 40, 36, 61, 60, 2, 44, 23, 16, 43, 38, 27, 18, 35, 22, 26, 3, 57, 34, 31, 14, 51, 9, 10, 54, 25, 46, 0, 19, 49, 5, 17, 42, 7, 24, 29, 28, 12, 8] 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)) = -120.89611814429415 V(r_1,...,r_N) = -120.89611814429429 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 7.09490927e-01 9.41786505e-01 8.50318701e-01 | 7.09490927e-01 9.41786505e-01 8.50318701e-01 1 4.77383351e-01 -1.76246948e+00 -8.49079715e-01 | 4.77383351e-01 -1.76246948e+00 -8.49079715e-01 2 -7.51462055e-01 -2.97894463e+00 -1.59864180e+00 | -7.51462055e-01 -2.97894463e+00 -1.59864180e+00 3 9.63060693e-01 1.66337931e+00 2.65510857e+00 | 9.63060693e-01 1.66337931e+00 2.65510857e+00 4 1.07558956e+00 -1.85617627e-01 -4.67853963e-01 | 1.07558956e+00 -1.85617627e-01 -4.67853963e-01 5 3.26048770e-02 -2.36716914e+00 2.09078119e-01 | 3.26048770e-02 -2.36716914e+00 2.09078119e-01 6 -1.94358051e+00 2.11143045e+00 8.41591303e-01 | -1.94358051e+00 2.11143045e+00 8.41591303e-01 7 -4.59099838e-01 8.70632769e-01 -1.23523653e+00 | -4.59099838e-01 8.70632769e-01 -1.23523653e+00 8 -2.25255471e+00 -9.09116078e-01 -1.31023284e+00 | -2.25255471e+00 -9.09116078e-01 -1.31023284e+00 9 3.07816375e+00 -5.15789313e-01 1.12776127e+00 | 3.07816375e+00 -5.15789313e-01 1.12776127e+00 10 -2.63485006e+00 -4.21030089e+00 -6.46287877e-01 | -2.63485006e+00 -4.21030089e+00 -6.46287877e-01 11 2.20401300e+00 3.55313547e+00 3.81862834e-01 | 2.20401300e+00 3.55313547e+00 3.81862834e-01 12 -1.95687864e+00 -1.11716392e+00 -1.59689277e+00 | -1.95687864e+00 -1.11716392e+00 -1.59689277e+00 13 2.13274709e+00 3.53019997e-01 -8.29875809e-01 | 2.13274709e+00 3.53019997e-01 -8.29875809e-01 14 -3.28929965e+00 7.35654544e-01 -1.48758996e+00 | -3.28929965e+00 7.35654544e-01 -1.48758996e+00 15 1.51472416e+00 1.20345355e-01 3.67690730e+00 | 1.51472416e+00 1.20345355e-01 3.67690730e+00 16 3.48277142e-01 -5.79661547e-02 -3.99427384e-01 | 3.48277142e-01 -5.79661547e-02 -3.99427384e-01 17 -8.50824283e-01 9.87511738e-01 3.78727060e-01 | -8.50824283e-01 9.87511738e-01 3.78727060e-01 18 -2.00777539e+00 -2.80496179e+00 -1.34099490e+00 | -2.00777539e+00 -2.80496179e+00 -1.34099490e+00 19 1.10574299e+00 6.98469948e-01 2.89806516e+00 | 1.10574299e+00 6.98469948e-01 2.89806516e+00 20 5.14423630e-01 -1.15868316e+00 -1.67029742e+00 | 5.14423630e-01 -1.15868316e+00 -1.67029742e+00 21 1.13733298e+00 -4.79521119e-01 2.59845700e+00 | 1.13733298e+00 -4.79521119e-01 2.59845700e+00 22 -3.03994016e+00 -1.60078084e+00 -8.79756797e-01 | -3.03994016e+00 -1.60078084e+00 -8.79756797e-01 23 4.33212874e+00 5.04881971e-01 6.71031536e-01 | 4.33212874e+00 5.04881971e-01 6.71031536e-01 24 8.74994727e-01 4.33807323e-01 1.61833410e-02 | 8.74994727e-01 4.33807323e-01 1.61833410e-02 25 -2.44742156e+00 -2.11835654e+00 5.73926007e-01 | -2.44742156e+00 -2.11835654e+00 5.73926007e-01 26 3.17808825e+00 8.22730550e-01 5.23444630e-02 | 3.17808825e+00 8.22730550e-01 5.23444630e-02 27 -1.13980247e+00 -1.02358754e+00 4.88262633e-01 | -1.13980247e+00 -1.02358754e+00 4.88262633e-01 28 -9.39645846e-01 1.76098442e+00 -3.60628330e-02 | -9.39645846e-01 1.76098442e+00 -3.60628330e-02 29 -1.24950770e-01 -7.70703060e-01 5.42407397e-02 | -1.24950770e-01 -7.70703060e-01 5.42407397e-02 30 7.58128378e-01 1.35514437e+00 6.13944513e-01 | 7.58128378e-01 1.35514437e+00 6.13944513e-01 31 -8.82673728e-01 1.00425751e-01 -1.29185788e-01 | -8.82673728e-01 1.00425751e-01 -1.29185788e-01 32 -2.30407580e-01 4.23016737e-01 -6.99918289e-01 | -2.30407580e-01 4.23016737e-01 -6.99918289e-01 33 2.88686725e+00 -1.34287120e+00 -1.15086804e+00 | 2.88686725e+00 -1.34287120e+00 -1.15086804e+00 34 -1.05434917e+00 2.29741189e+00 2.33073946e+00 | -1.05434917e+00 2.29741189e+00 2.33073946e+00 35 2.11853640e+00 -2.39866212e+00 -1.28006762e+00 | 2.11853640e+00 -2.39866212e+00 -1.28006762e+00 36 -5.46554438e-01 -3.12182134e+00 -3.06945449e+00 | -5.46554438e-01 -3.12182134e+00 -3.06945449e+00 37 1.24602647e+00 3.03749519e+00 2.48726859e+00 | 1.24602647e+00 3.03749519e+00 2.48726859e+00 38 -1.68300733e+00 3.22984602e+00 -4.03303997e-01 | -1.68300733e+00 3.22984602e+00 -4.03303997e-01 39 9.27030313e-01 8.29058193e-01 -8.55367922e-01 | 9.27030313e-01 8.29058193e-01 -8.55367922e-01 40 1.10327197e+00 -5.96369787e-01 -1.40590743e+00 | 1.10327197e+00 -5.96369787e-01 -1.40590743e+00 41 3.20918031e+00 -1.28360059e-01 -8.01422763e-01 | 3.20918031e+00 -1.28360059e-01 -8.01422763e-01 42 -1.38293143e+00 2.61207975e+00 2.18495421e+00 | -1.38293143e+00 2.61207975e+00 2.18495421e+00 43 2.19707385e+00 -1.18537168e+00 -7.11121938e-01 | 2.19707385e+00 -1.18537168e+00 -7.11121938e-01 44 -2.82952772e+00 -3.94833778e-01 -1.97034174e+00 | -2.82952772e+00 -3.94833778e-01 -1.97034174e+00 45 1.68118857e+00 1.89474865e+00 8.70834626e-01 | 1.68118857e+00 1.89474865e+00 8.70834626e-01 46 -2.03875634e+00 1.92385488e+00 2.05386480e+00 | -2.03875634e+00 1.92385488e+00 2.05386480e+00 47 2.08423781e-01 -1.03735638e+00 -3.29067499e-01 | 2.08423781e-01 -1.03735638e+00 -3.29067499e-01 48 -1.35508733e-02 -1.58047958e+00 -1.08909822e+00 | -1.35508733e-02 -1.58047958e+00 -1.08909822e+00 49 -1.04883826e+00 4.22000504e+00 4.95061972e-01 | -1.04883826e+00 4.22000504e+00 4.95061972e-01 50 -9.15922204e-01 -3.27889452e-01 3.42665638e-01 | -9.15922204e-01 -3.27889452e-01 3.42665638e-01 51 3.47254752e-01 -6.51574704e-02 7.66455504e-01 | 3.47254752e-01 -6.51574704e-02 7.66455504e-01 52 -7.48805397e-01 -6.83547748e-01 3.73104892e+00 | -7.48805397e-01 -6.83547748e-01 3.73104892e+00 53 -3.55041161e-01 4.87120635e-01 -1.99085515e+00 | -3.55041161e-01 4.87120635e-01 -1.99085515e+00 54 -3.29994194e+00 -2.67324227e+00 -1.88929639e+00 | -3.29994194e+00 -2.67324227e+00 -1.88929639e+00 55 5.15978554e+00 8.59448408e-01 8.96429892e-01 | 5.15978554e+00 8.59448408e-01 8.96429892e-01 56 5.22365090e-01 4.47337146e-01 -5.24810909e-01 | 5.22365090e-01 4.47337146e-01 -5.24810909e-01 57 1.17622523e+00 -6.89137620e-01 -1.80116424e+00 | 1.17622523e+00 -6.89137620e-01 -1.80116424e+00 58 -1.52148136e+00 -1.38351110e+00 -1.48978898e+00 | -1.52148136e+00 -1.38351110e+00 -1.48978898e+00 59 1.34351999e+00 9.10375727e-01 2.21472953e+00 | 1.34351999e+00 9.10375727e-01 2.21472953e+00 60 -3.59499393e+00 1.90454078e+00 -6.46320339e-01 | -3.59499393e+00 1.90454078e+00 -6.46320339e-01 61 -9.68238478e-01 -6.83782673e-01 -1.16819324e+00 | -9.68238478e-01 -6.83782673e-01 -1.16819324e+00 62 -3.30393848e+00 -3.03351991e-01 -9.82115347e-01 | -3.30393848e+00 -3.03351991e-01 -9.82115347e-01 63 1.69340198e+00 5.67198011e-01 2.27403723e+00 | 1.69340198e+00 5.67198011e-01 2.27403723e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Al Co Ni (Configuration in file "config-AlCoNi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [4, 44, 32, 42, 0, 60, 39, 63, 59, 62, 29, 33, 14, 58, 12, 49, 36, 51, 47, 43, 23, 38, 28, 20, 41, 35, 50, 31, 22, 10, 34, 27, 2, 11, 30, 25, 16, 54, 21, 6, 52, 24, 3, 19, 1, 55, 56, 18, 48, 15, 26, 17, 40, 57, 37, 45, 46, 53, 13, 8, 5, 61, 9, 7] 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)) = 12884.795191994346 V(r_1,...,r_N) = 12884.795191994346 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 2.74519370e-02 6.77164272e-02 1.96133444e-01 | 2.74519370e-02 6.77164272e-02 1.96133444e-01 1 -8.50180558e+02 -2.42822820e+02 -2.59256821e+01 | -8.50180558e+02 -2.42822820e+02 -2.59256821e+01 2 4.83303947e+02 5.57373257e+02 -4.33901486e+02 | 4.83303947e+02 5.57373257e+02 -4.33901486e+02 3 -1.62129932e+00 -1.92326178e-01 2.26441724e+00 | -1.62129932e+00 -1.92326178e-01 2.26441724e+00 4 3.66976222e+02 -3.13098080e+02 4.61003523e+02 | 3.66976222e+02 -3.13098080e+02 4.61003523e+02 5 -1.41381398e+03 1.15156754e+02 -2.00280695e+03 | -1.41381398e+03 1.15156754e+02 -2.00280695e+03 6 1.18325259e+00 2.99382604e-01 2.07336269e-01 | 1.18325259e+00 2.99382604e-01 2.07336269e-01 7 2.96619156e+01 -5.09803119e+01 -5.94331491e+01 | 2.96619156e+01 -5.09803119e+01 -5.94331491e+01 8 -2.01088572e+01 -9.51287262e+00 -2.47461010e+01 | -2.01088572e+01 -9.51287262e+00 -2.47461010e+01 9 -3.00200791e+01 3.49376753e+01 -1.42299907e+01 | -3.00200791e+01 3.49376753e+01 -1.42299907e+01 10 -1.05798846e+02 -1.73155546e+02 -2.89278060e+02 | -1.05798846e+02 -1.73155546e+02 -2.89278060e+02 11 1.03402607e+02 1.72672957e+02 2.90466784e+02 | 1.03402607e+02 1.72672957e+02 2.90466784e+02 12 4.93311910e+01 -2.21952703e+01 4.11259636e+01 | 4.93311910e+01 -2.21952703e+01 4.11259636e+01 13 -3.13975584e-01 -4.62674834e-01 -6.15400794e-01 | -3.13975584e-01 -4.62674834e-01 -6.15400794e-01 14 -2.56534294e+00 -2.18514287e+00 -2.20232564e+00 | -2.56534294e+00 -2.18514287e+00 -2.20232564e+00 15 -2.16855070e+02 -3.02187926e+02 1.03077687e+02 | -2.16855070e+02 -3.02187926e+02 1.03077687e+02 16 -9.86909665e-01 -3.55171169e+00 -4.42859577e+00 | -9.86909665e-01 -3.55171169e+00 -4.42859577e+00 17 6.46008567e+02 -8.77840361e+02 -2.73536229e+02 | 6.46008567e+02 -8.77840361e+02 -2.73536229e+02 18 -1.29876642e+00 -1.90856597e+00 -5.17330790e-01 | -1.29876642e+00 -1.90856597e+00 -5.17330790e-01 19 2.20506396e-01 1.23254806e+00 -2.45819808e-02 | 2.20506396e-01 1.23254806e+00 -2.45819808e-02 20 -1.94813696e+01 -8.57251023e+01 -5.30070879e+01 | -1.94813696e+01 -8.57251023e+01 -5.30070879e+01 21 3.24206865e+04 -3.09597147e+04 -1.94790804e+04 | 3.24206865e+04 -3.09597147e+04 -1.94790804e+04 22 -6.42338913e+02 8.79714634e+02 2.79543064e+02 | -6.42338913e+02 8.79714634e+02 2.79543064e+02 23 -2.32875235e-01 1.32694149e-01 -9.82134559e-02 | -2.32875235e-01 1.32694149e-01 -9.82134559e-02 24 2.10959661e+00 -3.44687117e-01 -2.11518201e+00 | 2.10959661e+00 -3.44687117e-01 -2.11518201e+00 25 -2.84142530e-01 1.32313882e+00 2.47555908e+00 | -2.84142530e-01 1.32313882e+00 2.47555908e+00 26 -4.94332410e+00 -1.37643909e+01 -1.72568404e+01 | -4.94332410e+00 -1.37643909e+01 -1.72568404e+01 27 3.70067458e+00 1.24316471e+01 1.85879515e+01 | 3.70067458e+00 1.24316471e+01 1.85879515e+01 28 2.18518040e+02 3.03573552e+02 -9.98031095e+01 | 2.18518040e+02 3.03573552e+02 -9.98031095e+01 29 1.56941609e+00 -1.09152856e+00 -3.69217170e-01 | 1.56941609e+00 -1.09152856e+00 -3.69217170e-01 30 -1.75441081e+00 -5.61999676e+00 -5.46576174e+00 | -1.75441081e+00 -5.61999676e+00 -5.46576174e+00 31 -2.84730743e+03 1.26435508e+03 -1.88621007e+03 | -2.84730743e+03 1.26435508e+03 -1.88621007e+03 32 4.97716041e-01 4.89060172e-01 2.98088421e-02 | 4.97716041e-01 4.89060172e-01 2.98088421e-02 33 -5.39962868e+02 -4.30799143e+01 3.05068817e+02 | -5.39962868e+02 -4.30799143e+01 3.05068817e+02 34 9.94582486e+01 5.18164434e+02 2.84154194e+01 | 9.94582486e+01 5.18164434e+02 2.84154194e+01 35 -2.31294297e-01 3.61174247e-01 -4.87217611e-01 | -2.31294297e-01 3.61174247e-01 -4.87217611e-01 36 -5.34845453e+01 -2.79836384e+01 -7.64902657e+01 | -5.34845453e+01 -2.79836384e+01 -7.64902657e+01 37 5.76021707e+01 2.57039193e+01 7.81034583e+01 | 5.76021707e+01 2.57039193e+01 7.81034583e+01 38 9.11228613e-01 -9.85798767e-02 -1.03572097e+00 | 9.11228613e-01 -9.85798767e-02 -1.03572097e+00 39 -7.94847185e+00 -4.50062884e+01 2.06039467e+01 | -7.94847185e+00 -4.50062884e+01 2.06039467e+01 40 1.85052188e+03 -5.83728998e+02 1.66290646e+03 | 1.85052188e+03 -5.83728998e+02 1.66290646e+03 41 5.09130147e-01 2.75202822e-01 1.66906167e+00 | 5.09130147e-01 2.75202822e-01 1.66906167e+00 42 -3.34264584e-01 -1.33678575e+00 -7.56854529e-01 | -3.34264584e-01 -1.33678575e+00 -7.56854529e-01 43 3.02748001e+02 -4.34975697e+02 -4.37744706e+02 | 3.02748001e+02 -4.34975697e+02 -4.37744706e+02 44 -1.32758059e+00 -1.10673200e+00 -2.80858840e+00 | -1.32758059e+00 -1.10673200e+00 -2.80858840e+00 45 1.53327106e-01 2.70937215e+00 1.59540905e+00 | 1.53327106e-01 2.70937215e+00 1.59540905e+00 46 -1.45960301e+02 -7.79864208e+01 -1.97816086e+02 | -1.45960301e+02 -7.79864208e+01 -1.97816086e+02 47 1.45525850e+02 7.90688519e+01 1.96970239e+02 | 1.45525850e+02 7.90688519e+01 1.96970239e+02 48 -3.74944703e+01 4.29735221e+01 5.92501390e+01 | -3.74944703e+01 4.29735221e+01 5.92501390e+01 49 -6.16030767e-01 2.42914370e+00 2.36385733e-01 | -6.16030767e-01 2.42914370e+00 2.36385733e-01 50 -3.26081332e+04 3.12901711e+04 1.93649005e+04 | -3.26081332e+04 3.12901711e+04 1.93649005e+04 51 -6.25495393e-02 -1.22822286e+00 -3.04934830e-01 | -6.25495393e-02 -1.22822286e+00 -3.04934830e-01 52 7.85839844e+00 4.40087534e+01 -2.19100593e+01 | 7.85839844e+00 4.40087534e+01 -2.19100593e+01 53 -2.03775427e+03 -1.25046802e+03 1.50117008e+03 | -2.03775427e+03 -1.25046802e+03 1.50117008e+03 54 -1.52339850e+04 -9.88557070e+03 -5.30885783e+03 | -1.52339850e+04 -9.88557070e+03 -5.30885783e+03 55 1.52354408e+04 9.88415264e+03 5.30808364e+03 | 1.52354408e+04 9.88415264e+03 5.30808364e+03 56 2.15096965e+02 -2.42601317e+02 1.67843725e+02 | 2.15096965e+02 -2.42601317e+02 1.67843725e+02 57 -5.10446666e+02 5.01714063e+02 3.86716323e+01 | -5.10446666e+02 5.01714063e+02 3.86716323e+01 58 2.85028327e+03 -1.25868366e+03 1.89359946e+03 | 2.85028327e+03 -1.25868366e+03 1.89359946e+03 59 -1.10392091e+00 -1.16358216e+00 -1.00386220e+00 | -1.10392091e+00 -1.16358216e+00 -1.00386220e+00 60 2.06896605e+02 -6.41718959e+01 3.98467866e+02 | 2.06896605e+02 -6.41718959e+01 3.98467866e+02 61 -5.92478396e-01 -8.57723343e-02 -3.55937520e-01 | -5.92478396e-01 -8.57723343e-02 -3.55937520e-01 62 2.03880330e+03 1.25020552e+03 -1.50118822e+03 | 2.03880330e+03 1.25020552e+03 -1.50118822e+03 63 3.37329273e-01 -6.75679484e-02 -7.22375669e-01 | 3.37329273e-01 -6.75679484e-02 -7.22375669e-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.