!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 Supported species : Mo Nb Ta W random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [54, 2, 1, 37, 5, 4, 57, 51, 17, 29, 53, 21, 61, 16, 52, 47, 13, 8, 36, 35, 63, 11, 45, 26, 33, 41, 23, 55, 58, 9, 56, 48, 50, 24, 40, 19, 18, 3, 62, 59, 34, 25, 43, 42, 49, 22, 60, 15, 31, 44, 32, 7, 14, 10, 0, 27, 30, 6, 28, 39, 46, 12, 38, 20] 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)) = 305.2381124404891 V(r_1,...,r_N) = 305.238112440489 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 -6.62598329e+00 -3.08595505e+00 3.92836757e-01 | -6.62598329e+00 -3.08595505e+00 3.92836757e-01 1 9.49536207e-01 -3.66643342e+00 5.14173265e+00 | 9.49536207e-01 -3.66643342e+00 5.14173265e+00 2 2.61575755e+00 1.26022133e+01 -5.84092718e+00 | 2.61575755e+00 1.26022133e+01 -5.84092718e+00 3 -5.10895817e-01 8.63425703e-01 -2.50856447e+00 | -5.10895817e-01 8.63425703e-01 -2.50856447e+00 4 -3.70083137e+00 -5.56167724e+00 3.71044910e+00 | -3.70083137e+00 -5.56167724e+00 3.71044910e+00 5 5.05751339e+00 2.09912564e+00 1.21705911e+00 | 5.05751339e+00 2.09912564e+00 1.21705911e+00 6 1.74418322e+00 -1.93180993e+00 -2.44081407e+00 | 1.74418322e+00 -1.93180993e+00 -2.44081407e+00 7 -3.31629366e+00 1.18236953e+01 -8.80385124e+00 | -3.31629366e+00 1.18236953e+01 -8.80385124e+00 8 -4.66583085e+00 -6.02894806e-01 -1.93697992e+00 | -4.66583085e+00 -6.02894806e-01 -1.93697992e+00 9 1.50461271e-01 3.87170109e+00 5.34303605e+00 | 1.50461271e-01 3.87170109e+00 5.34303605e+00 10 -5.61256539e+00 -3.12051361e+00 -5.42334329e+00 | -5.61256539e+00 -3.12051361e+00 -5.42334329e+00 11 3.23938912e+00 5.68814755e+00 6.82955206e+00 | 3.23938912e+00 5.68814755e+00 6.82955206e+00 12 -3.02845971e+00 -2.69489024e+00 -8.88961116e-01 | -3.02845971e+00 -2.69489024e+00 -8.88961116e-01 13 1.13974806e+01 -5.10686309e+00 -1.68532029e+00 | 1.13974806e+01 -5.10686309e+00 -1.68532029e+00 14 4.47367669e-01 5.16667556e-01 -1.35997416e+00 | 4.47367669e-01 5.16667556e-01 -1.35997416e+00 15 4.50728796e+00 -3.42809747e+00 3.20540317e+00 | 4.50728796e+00 -3.42809747e+00 3.20540317e+00 16 -6.08123441e-01 -3.10357009e+00 -5.88318493e-01 | -6.08123441e-01 -3.10357009e+00 -5.88318493e-01 17 9.38766031e-01 -2.73630801e+00 7.31640184e+00 | 9.38766031e-01 -2.73630801e+00 7.31640184e+00 18 1.65966350e+00 7.08175300e-01 -4.83832660e+00 | 1.65966350e+00 7.08175300e-01 -4.83832660e+00 19 -9.62077500e+00 6.21032972e+00 -3.92088420e+00 | -9.62077500e+00 6.21032972e+00 -3.92088420e+00 20 -8.21113004e+00 -1.30938245e-01 -8.44610477e+00 | -8.21113004e+00 -1.30938245e-01 -8.44610477e+00 21 9.37010974e+00 8.42258496e+00 -1.95143551e+00 | 9.37010974e+00 8.42258496e+00 -1.95143551e+00 22 -1.83351721e+00 -4.87310422e+00 -6.42586832e+00 | -1.83351721e+00 -4.87310422e+00 -6.42586832e+00 23 4.53191910e+00 3.38508908e+00 6.80267150e+00 | 4.53191910e+00 3.38508908e+00 6.80267150e+00 24 -7.71581810e+00 -3.12807044e+00 -4.80755493e+00 | -7.71581810e+00 -3.12807044e+00 -4.80755493e+00 25 -1.19098028e+00 7.66996783e+00 1.96214423e+00 | -1.19098028e+00 7.66996783e+00 1.96214423e+00 26 -2.78925429e+00 4.31615374e+00 -3.67396038e+00 | -2.78925429e+00 4.31615374e+00 -3.67396038e+00 27 1.70307782e+00 -5.21646756e-01 4.17056155e+00 | 1.70307782e+00 -5.21646756e-01 4.17056155e+00 28 6.70744233e+00 -8.40982977e+00 6.87032157e+00 | 6.70744233e+00 -8.40982977e+00 6.87032157e+00 29 -1.33543326e+00 4.10460526e-01 -1.35875715e-01 | -1.33543326e+00 4.10460526e-01 -1.35875715e-01 30 1.00930115e+01 -6.60657224e+00 4.96107527e+00 | 1.00930115e+01 -6.60657224e+00 4.96107527e+00 31 -7.48145049e+00 1.87154261e+00 -4.18385297e+00 | -7.48145049e+00 1.87154261e+00 -4.18385297e+00 32 1.91513347e+00 1.87945203e+00 -2.03309937e+00 | 1.91513347e+00 1.87945203e+00 -2.03309937e+00 33 -4.98583984e+00 8.26753751e+00 -9.03462414e+00 | -4.98583984e+00 8.26753751e+00 -9.03462414e+00 34 6.37758338e+00 -1.82308962e+01 8.38906564e+00 | 6.37758338e+00 -1.82308962e+01 8.38906564e+00 35 -1.31465868e+00 -5.88387135e+00 6.63203756e+00 | -1.31465868e+00 -5.88387135e+00 6.63203756e+00 36 6.46383489e+00 -3.66729484e+00 6.99070964e+00 | 6.46383489e+00 -3.66729484e+00 6.99070964e+00 37 -3.45036598e+00 -5.00063931e+00 2.88282359e+00 | -3.45036598e+00 -5.00063931e+00 2.88282359e+00 38 -2.02381562e+00 -1.38918526e+00 -4.88703883e+00 | -2.02381562e+00 -1.38918526e+00 -4.88703883e+00 39 -4.33270800e+00 -1.07948189e+01 7.93966027e+00 | -4.33270800e+00 -1.07948189e+01 7.93966027e+00 40 -2.55704271e+00 9.07781505e-01 5.50509801e-01 | -2.55704271e+00 9.07781505e-01 5.50509801e-01 41 -3.90358669e+00 1.06813428e+01 -6.61086862e+00 | -3.90358669e+00 1.06813428e+01 -6.61086862e+00 42 -1.48585897e+01 9.07562000e-01 -1.26154224e+00 | -1.48585897e+01 9.07562000e-01 -1.26154224e+00 43 2.41994617e+00 8.33434879e+00 7.67076933e+00 | 2.41994617e+00 8.33434879e+00 7.67076933e+00 44 7.18607544e+00 -9.41629467e+00 5.21698434e+00 | 7.18607544e+00 -9.41629467e+00 5.21698434e+00 45 -2.23516337e+00 1.25479973e+00 -2.42879418e+00 | -2.23516337e+00 1.25479973e+00 -2.42879418e+00 46 1.72806149e+00 4.80755032e+00 -4.35516623e+00 | 1.72806149e+00 4.80755032e+00 -4.35516623e+00 47 6.11305506e-01 2.59303178e+00 2.37440797e-02 | 6.11305506e-01 2.59303178e+00 2.37440797e-02 48 -5.03242761e+00 1.97323320e+00 4.52416302e+00 | -5.03242761e+00 1.97323320e+00 4.52416302e+00 49 6.71693253e-01 -2.12945028e+00 -5.35440654e-01 | 6.71693253e-01 -2.12945028e+00 -5.35440654e-01 50 -2.60245272e+00 -5.17417788e+00 -6.79850009e+00 | -2.60245272e+00 -5.17417788e+00 -6.79850009e+00 51 4.28662731e+00 4.91741205e+00 5.81300669e+00 | 4.28662731e+00 4.91741205e+00 5.81300669e+00 52 7.58301477e+00 1.40947039e+01 -1.03222660e+01 | 7.58301477e+00 1.40947039e+01 -1.03222660e+01 53 -5.14565768e-01 -8.94414585e-01 8.97548180e-01 | -5.14565768e-01 -8.94414585e-01 8.97548180e-01 54 4.99913010e-02 -1.12821124e+00 1.07928926e+00 | 4.99913010e-02 -1.12821124e+00 1.07928926e+00 55 1.50811484e+00 -2.08576498e+00 -1.82135115e+00 | 1.50811484e+00 -2.08576498e+00 -1.82135115e+00 56 1.54276219e+00 7.15746245e-01 5.93168496e+00 | 1.54276219e+00 7.15746245e-01 5.93168496e+00 57 4.98510633e+00 -9.37529053e+00 -1.18396091e+01 | 4.98510633e+00 -9.37529053e+00 -1.18396091e+01 58 9.01770480e+00 -4.51679151e+00 4.11983760e+00 | 9.01770480e+00 -4.51679151e+00 4.11983760e+00 59 -2.67270676e+00 -2.33481232e+00 3.07458630e-01 | -2.67270676e+00 -2.33481232e+00 3.07458630e-01 60 -2.59108407e+00 -2.12606651e+00 -2.75585074e+00 | -2.59108407e+00 -2.12606651e+00 -2.75585074e+00 61 2.26838916e+00 3.75187334e+00 1.28312238e+00 | 2.26838916e+00 3.75187334e+00 1.28312238e+00 62 -2.97518636e+00 1.07896671e+01 8.35583275e+00 | -2.97518636e+00 1.07896671e+01 8.35583275e+00 63 5.69224787e-01 -3.47816715e+00 -1.98642358e+00 | 5.69224787e-01 -3.47816715e+00 -1.98642358e+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 = [23, 17, 3, 2, 52, 57, 37, 21, 47, 29, 55, 51, 60, 61, 25, 49, 43, 1, 38, 39, 54, 7, 40, 0, 34, 14, 30, 33, 31, 9, 26, 28, 53, 27, 24, 48, 41, 6, 18, 19, 22, 36, 44, 16, 42, 46, 45, 8, 35, 15, 58, 11, 4, 32, 20, 10, 59, 5, 50, 56, 12, 13, 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)) = 395.00139174948 V(r_1,...,r_N) = 395.00139174948 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.50299480e+00 -8.20235597e+00 -6.42956143e+00 | -9.50299480e+00 -8.20235597e+00 -6.42956143e+00 1 -5.99851472e+00 -4.58914300e+00 2.31048559e+01 | -5.99851472e+00 -4.58914300e+00 2.31048559e+01 2 1.26146062e+01 1.33759936e+01 -2.55654201e+01 | 1.26146062e+01 1.33759936e+01 -2.55654201e+01 3 6.35484609e+00 7.90986842e+00 1.81662621e+00 | 6.35484609e+00 7.90986842e+00 1.81662621e+00 4 3.16998351e+00 -7.12550058e+00 6.30557571e+00 | 3.16998351e+00 -7.12550058e+00 6.30557571e+00 5 -5.69924300e+00 1.01046384e+00 1.24318953e+01 | -5.69924300e+00 1.01046384e+00 1.24318953e+01 6 -4.23241945e+00 2.12192395e+00 1.50636048e+00 | -4.23241945e+00 2.12192395e+00 1.50636048e+00 7 -4.51357205e+00 6.88604339e+00 1.17590745e+01 | -4.51357205e+00 6.88604339e+00 1.17590745e+01 8 -5.40407669e+00 1.64141608e+00 1.85534920e+00 | -5.40407669e+00 1.64141608e+00 1.85534920e+00 9 -1.13907778e+01 -1.78661190e+01 8.63895088e+00 | -1.13907778e+01 -1.78661190e+01 8.63895088e+00 10 7.83696411e+00 2.16576186e+01 -6.41079554e+00 | 7.83696411e+00 2.16576186e+01 -6.41079554e+00 11 2.26696443e+00 4.34370713e-01 1.27593028e+00 | 2.26696443e+00 4.34370713e-01 1.27593028e+00 12 -2.19644619e+01 -1.88853019e+01 -9.39721059e+00 | -2.19644619e+01 -1.88853019e+01 -9.39721059e+00 13 1.68672003e+01 2.30234205e+01 1.35800449e+01 | 1.68672003e+01 2.30234205e+01 1.35800449e+01 14 1.08650487e+01 2.35511530e+00 -1.46808766e+01 | 1.08650487e+01 2.35511530e+00 -1.46808766e+01 15 -9.84539658e+00 -4.58009165e+00 4.74226032e+00 | -9.84539658e+00 -4.58009165e+00 4.74226032e+00 16 -1.03865670e+01 -9.11253651e+00 -9.80003887e+00 | -1.03865670e+01 -9.11253651e+00 -9.80003887e+00 17 -1.36228586e+00 -1.33320840e+01 1.75013408e+01 | -1.36228586e+00 -1.33320840e+01 1.75013408e+01 18 1.86832861e+01 9.94753427e+00 -1.29547279e+01 | 1.86832861e+01 9.94753427e+00 -1.29547279e+01 19 -2.28680558e+00 1.05473841e+00 -1.01083559e+00 | -2.28680558e+00 1.05473841e+00 -1.01083559e+00 20 2.50040530e+00 1.08591083e+01 -1.33039876e+01 | 2.50040530e+00 1.08591083e+01 -1.33039876e+01 21 -2.44628177e+00 1.97441025e+00 -6.16643504e+00 | -2.44628177e+00 1.97441025e+00 -6.16643504e+00 22 -4.11061648e+00 5.82681158e-01 -2.04006163e+00 | -4.11061648e+00 5.82681158e-01 -2.04006163e+00 23 3.31649336e+00 3.98255631e+00 1.23966225e+01 | 3.31649336e+00 3.98255631e+00 1.23966225e+01 24 -1.17151373e+01 -2.34386276e+00 -5.23571307e+00 | -1.17151373e+01 -2.34386276e+00 -5.23571307e+00 25 -2.43178392e+00 -7.51511181e+00 1.81438388e+01 | -2.43178392e+00 -7.51511181e+00 1.81438388e+01 26 8.40444832e+00 1.16646407e+01 -1.08804074e+01 | 8.40444832e+00 1.16646407e+01 -1.08804074e+01 27 -1.33851780e-01 1.80506586e-01 2.63549380e+00 | -1.33851780e-01 1.80506586e-01 2.63549380e+00 28 1.36658819e+01 1.17686863e+00 -3.55902401e+00 | 1.36658819e+01 1.17686863e+00 -3.55902401e+00 29 5.01976708e+00 -3.51194383e+00 -3.08943167e+00 | 5.01976708e+00 -3.51194383e+00 -3.08943167e+00 30 -4.66594920e+00 -4.76150679e+00 -4.35499458e+00 | -4.66594920e+00 -4.76150679e+00 -4.35499458e+00 31 -3.75853752e+00 1.18348875e+01 -1.50808907e+01 | -3.75853752e+00 1.18348875e+01 -1.50808907e+01 32 -2.70453274e+00 -2.55692666e+00 -5.61108057e+00 | -2.70453274e+00 -2.55692666e+00 -5.61108057e+00 33 1.56228176e+01 -3.42017765e+00 -5.60843219e+00 | 1.56228176e+01 -3.42017765e+00 -5.60843219e+00 34 -4.05122530e+00 -1.66678826e+01 -5.08975450e+00 | -4.05122530e+00 -1.66678826e+01 -5.08975450e+00 35 -5.72190511e+00 -9.39509212e+00 8.41389787e+00 | -5.72190511e+00 -9.39509212e+00 8.41389787e+00 36 -2.33711980e+01 -1.22849582e+01 -2.52930076e+01 | -2.33711980e+01 -1.22849582e+01 -2.52930076e+01 37 1.29094096e+01 9.37662185e+00 2.16284567e+01 | 1.29094096e+01 9.37662185e+00 2.16284567e+01 38 -9.60732073e+00 5.37473483e+00 5.83492093e+00 | -9.60732073e+00 5.37473483e+00 5.83492093e+00 39 4.76931093e+00 -2.77849618e+00 3.71676598e+00 | 4.76931093e+00 -2.77849618e+00 3.71676598e+00 40 1.19997031e+01 -1.49305227e+01 2.90454912e+00 | 1.19997031e+01 -1.49305227e+01 2.90454912e+00 41 -1.71832354e+00 2.55740129e+00 -2.74062627e+00 | -1.71832354e+00 2.55740129e+00 -2.74062627e+00 42 -9.44290921e+00 -6.09469018e+00 -9.77062809e+00 | -9.44290921e+00 -6.09469018e+00 -9.77062809e+00 43 1.26951907e+01 2.00249421e+00 -8.93425271e-01 | 1.26951907e+01 2.00249421e+00 -8.93425271e-01 44 -1.34201469e+00 -1.04842736e+01 -8.33982067e+00 | -1.34201469e+00 -1.04842736e+01 -8.33982067e+00 45 2.73632547e+00 1.30603943e+01 6.48940453e+00 | 2.73632547e+00 1.30603943e+01 6.48940453e+00 46 9.03596417e+00 1.10550925e+01 -2.51309582e-02 | 9.03596417e+00 1.10550925e+01 -2.51309582e-02 47 -1.53900692e+01 2.68780172e+00 3.20250693e+00 | -1.53900692e+01 2.68780172e+00 3.20250693e+00 48 -7.69834134e+00 4.06904455e+00 -1.44739250e+00 | -7.69834134e+00 4.06904455e+00 -1.44739250e+00 49 8.13811190e+00 -5.90797505e+00 2.71548970e+00 | 8.13811190e+00 -5.90797505e+00 2.71548970e+00 50 -1.54037899e+01 -7.49303686e+00 -1.64783114e+01 | -1.54037899e+01 -7.49303686e+00 -1.64783114e+01 51 6.05646246e+00 1.39367778e+01 1.84415077e+00 | 6.05646246e+00 1.39367778e+01 1.84415077e+00 52 -5.70535737e+00 -8.62829350e+00 -1.58186081e+01 | -5.70535737e+00 -8.62829350e+00 -1.58186081e+01 53 9.95394512e+00 1.33268335e+01 8.10999003e+00 | 9.95394512e+00 1.33268335e+01 8.10999003e+00 54 -3.00221870e+00 5.75485772e+00 1.77300106e+00 | -3.00221870e+00 5.75485772e+00 1.77300106e+00 55 2.18005486e+00 -2.77249761e+00 -3.26400799e+00 | 2.18005486e+00 -2.77249761e+00 -3.26400799e+00 56 1.77892104e+00 9.08825262e+00 6.62277184e+00 | 1.77892104e+00 9.08825262e+00 6.62277184e+00 57 2.88864976e-01 -1.11515322e+01 9.78228883e+00 | 2.88864976e-01 -1.11515322e+01 9.78228883e+00 58 4.14420346e+00 1.32698684e+00 1.26733709e+01 | 4.14420346e+00 1.32698684e+00 1.26733709e+01 59 -1.87704104e+00 -1.62535038e+00 9.10572542e-01 | -1.87704104e+00 -1.62535038e+00 9.10572542e-01 60 5.81526649e+00 -1.20686788e+00 4.51006798e+00 | 5.81526649e+00 -1.20686788e+00 4.51006798e+00 61 -4.62450722e-01 2.19265379e+00 -1.22173152e+00 | -4.62450722e-01 2.19265379e+00 -1.22173152e+00 62 7.40454289e+00 -8.79667112e+00 1.21523117e+01 | 7.40454289e+00 -8.79667112e+00 1.21523117e+01 63 2.25298065e+00 -1.46331187e+00 5.83633038e-01 | 2.25298065e+00 -1.46331187e+00 5.83633038e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 19, 39, 17, 27, 29, 10, 37, 22, 12, 6, 23, 9, 56, 33, 54, 58, 3, 43, 1, 24, 28, 8, 11, 20, 30, 0, 4, 21, 5, 25, 55, 61, 14, 36, 47, 34, 7, 60, 2, 44, 51, 62, 18, 40, 63, 53, 35, 50, 59, 48, 41, 57, 46, 15, 31, 13, 52, 16, 49, 38, 32, 42, 45] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 442.8142099017206 V(r_1,...,r_N) = 442.81420990172035 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.46844893e-01 -2.24334990e+00 -2.52428787e+00 | -9.46844893e-01 -2.24334990e+00 -2.52428787e+00 1 1.04757374e+01 -2.40549143e+00 -5.42530241e+00 | 1.04757374e+01 -2.40549143e+00 -5.42530241e+00 2 -1.42279107e+00 -1.05844574e+00 1.64256110e+00 | -1.42279107e+00 -1.05844574e+00 1.64256110e+00 3 -2.05209909e+00 1.22152395e+01 -2.28527545e+00 | -2.05209909e+00 1.22152395e+01 -2.28527545e+00 4 -1.69963446e+01 -2.31219223e+01 -7.44900192e+00 | -1.69963446e+01 -2.31219223e+01 -7.44900192e+00 5 -1.54181962e+00 5.81422277e+00 1.59886150e+01 | -1.54181962e+00 5.81422277e+00 1.59886150e+01 6 -1.32376517e+01 5.15240640e+00 1.02439995e+00 | -1.32376517e+01 5.15240640e+00 1.02439995e+00 7 8.03432289e+00 7.91071940e+00 -1.96160685e+00 | 8.03432289e+00 7.91071940e+00 -1.96160685e+00 8 -1.56768244e+00 1.86911709e-01 -2.58547537e+00 | -1.56768244e+00 1.86911709e-01 -2.58547537e+00 9 6.56652360e+00 -1.71492125e+00 -1.61006426e+01 | 6.56652360e+00 -1.71492125e+00 -1.61006426e+01 10 -1.26143639e+01 -1.16057281e+01 -6.17689399e+00 | -1.26143639e+01 -1.16057281e+01 -6.17689399e+00 11 1.56821581e+01 4.81035721e-01 3.38859293e+00 | 1.56821581e+01 4.81035721e-01 3.38859293e+00 12 7.47011502e+00 -1.04522137e+01 4.11049523e+00 | 7.47011502e+00 -1.04522137e+01 4.11049523e+00 13 4.26247426e+00 4.04765936e+00 -6.58959807e+00 | 4.26247426e+00 4.04765936e+00 -6.58959807e+00 14 1.11759462e+01 2.19774607e+01 -3.37951160e+00 | 1.11759462e+01 2.19774607e+01 -3.37951160e+00 15 -8.58397615e+00 -1.40614115e+01 1.34449459e+01 | -8.58397615e+00 -1.40614115e+01 1.34449459e+01 16 -7.22172948e+00 -2.35561410e+01 -1.70748089e+01 | -7.22172948e+00 -2.35561410e+01 -1.70748089e+01 17 -1.58941539e+01 1.39858434e+01 6.05387565e+00 | -1.58941539e+01 1.39858434e+01 6.05387565e+00 18 -3.03558648e+00 -5.27080041e+00 4.85364178e-01 | -3.03558648e+00 -5.27080041e+00 4.85364178e-01 19 -2.92033740e+00 5.59639248e+00 1.76910033e+00 | -2.92033740e+00 5.59639248e+00 1.76910033e+00 20 3.13394764e+01 3.01654375e+00 1.10883585e+01 | 3.13394764e+01 3.01654375e+00 1.10883585e+01 21 1.65495190e+01 -9.44095114e+00 -9.62435844e+00 | 1.65495190e+01 -9.44095114e+00 -9.62435844e+00 22 -1.11205147e+01 -2.09746377e+01 -1.41392699e+01 | -1.11205147e+01 -2.09746377e+01 -1.41392699e+01 23 1.30670029e+01 2.09151486e+01 1.71462186e+01 | 1.30670029e+01 2.09151486e+01 1.71462186e+01 24 -1.09218486e+01 -5.44217573e+00 -8.36838029e+00 | -1.09218486e+01 -5.44217573e+00 -8.36838029e+00 25 -3.89398278e+00 9.21419460e+00 -9.14888599e+00 | -3.89398278e+00 9.21419460e+00 -9.14888599e+00 26 -4.53452155e+00 -3.12535958e+00 -1.62291514e+01 | -4.53452155e+00 -3.12535958e+00 -1.62291514e+01 27 5.81965776e+00 5.11541891e+00 1.64497377e+01 | 5.81965776e+00 5.11541891e+00 1.64497377e+01 28 7.36860472e+00 8.72775598e+00 1.17071767e+01 | 7.36860472e+00 8.72775598e+00 1.17071767e+01 29 3.70925319e+00 3.26488214e+00 4.16601949e+00 | 3.70925319e+00 3.26488214e+00 4.16601949e+00 30 -3.06207444e+00 -5.53502760e+00 4.16834173e+00 | -3.06207444e+00 -5.53502760e+00 4.16834173e+00 31 1.27836247e+00 2.92213248e+00 -2.22617586e+00 | 1.27836247e+00 2.92213248e+00 -2.22617586e+00 32 1.09052030e+00 1.26830045e+00 1.78655845e-01 | 1.09052030e+00 1.26830045e+00 1.78655845e-01 33 1.61244960e+00 -3.62524052e+00 4.32173588e+00 | 1.61244960e+00 -3.62524052e+00 4.32173588e+00 34 4.50510744e-01 3.85050023e+00 1.69382038e+00 | 4.50510744e-01 3.85050023e+00 1.69382038e+00 35 -1.35262724e+01 -2.59440877e+00 -1.55902382e+00 | -1.35262724e+01 -2.59440877e+00 -1.55902382e+00 36 8.46279368e-01 -8.56731901e-01 1.76718637e-02 | 8.46279368e-01 -8.56731901e-01 1.76718637e-02 37 -1.08373966e+00 1.51774658e+00 -1.37702109e+00 | -1.08373966e+00 1.51774658e+00 -1.37702109e+00 38 -7.14215836e+00 1.63924045e+00 1.46660056e+00 | -7.14215836e+00 1.63924045e+00 1.46660056e+00 39 -4.50775733e+00 -9.93639608e+00 7.80318242e+00 | -4.50775733e+00 -9.93639608e+00 7.80318242e+00 40 3.23162585e+00 -3.20570770e+00 8.07213781e+00 | 3.23162585e+00 -3.20570770e+00 8.07213781e+00 41 -1.26479220e+01 -1.76045293e+00 2.24903164e+00 | -1.26479220e+01 -1.76045293e+00 2.24903164e+00 42 -5.78165640e+00 -1.35911938e+01 -1.97927311e+01 | -5.78165640e+00 -1.35911938e+01 -1.97927311e+01 43 1.89965476e+01 1.56849089e+01 6.60816526e+00 | 1.89965476e+01 1.56849089e+01 6.60816526e+00 44 3.86168854e+00 -8.47849280e+00 2.06625728e+00 | 3.86168854e+00 -8.47849280e+00 2.06625728e+00 45 -1.71477153e+00 3.52970852e+00 -2.26252949e+00 | -1.71477153e+00 3.52970852e+00 -2.26252949e+00 46 6.71791700e-01 -4.56794924e+00 6.92642583e+00 | 6.71791700e-01 -4.56794924e+00 6.92642583e+00 47 -4.07189549e+00 5.33604503e-01 4.40400699e+00 | -4.07189549e+00 5.33604503e-01 4.40400699e+00 48 -4.72013279e+00 9.25993395e-01 -1.17388976e+00 | -4.72013279e+00 9.25993395e-01 -1.17388976e+00 49 -7.30903788e+00 -4.35359226e+00 1.42329203e+01 | -7.30903788e+00 -4.35359226e+00 1.42329203e+01 50 -9.73067455e+00 2.08887456e+01 -5.49185507e+00 | -9.73067455e+00 2.08887456e+01 -5.49185507e+00 51 -2.49866402e+00 -2.39449345e+00 2.16607682e+00 | -2.49866402e+00 -2.39449345e+00 2.16607682e+00 52 -2.27014852e+00 -8.70489591e-01 -1.32303530e+01 | -2.27014852e+00 -8.70489591e-01 -1.32303530e+01 53 8.52154810e+00 1.46798425e+01 9.60108604e+00 | 8.52154810e+00 1.46798425e+01 9.60108604e+00 54 -8.41446402e+00 -1.83874192e+01 -1.63012735e+01 | -8.41446402e+00 -1.83874192e+01 -1.63012735e+01 55 1.53080537e+01 1.43330502e+01 1.26352337e+01 | 1.53080537e+01 1.43330502e+01 1.26352337e+01 56 1.60301992e+01 1.18791347e+00 -1.17239079e+01 | 1.60301992e+01 1.18791347e+00 -1.17239079e+01 57 -6.21868755e-01 -4.40792144e+00 -6.75431547e+00 | -6.21868755e-01 -4.40792144e+00 -6.75431547e+00 58 5.24033537e+00 -2.90196519e+00 -2.17583609e+00 | 5.24033537e+00 -2.90196519e+00 -2.17583609e+00 59 -9.22896714e-01 -1.98887109e+00 1.07054858e+00 | -9.22896714e-01 -1.98887109e+00 1.07054858e+00 60 -6.48493298e+00 9.69134936e+00 5.11714279e+00 | -6.48493298e+00 9.69134936e+00 5.11714279e+00 61 -2.87401737e+00 3.24917634e+00 -1.50637768e+00 | -2.87401737e+00 3.24917634e+00 -1.50637768e+00 62 -1.37711541e+01 -9.33882078e+00 -3.01060064e-01 | -1.37711541e+01 -9.33882078e+00 -3.01060064e-01 63 1.30017836e+01 9.74467539e+00 1.16742980e+01 | 1.30017836e+01 9.74467539e+00 1.16742980e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 34, 55, 14, 6, 52, 4, 22, 18, 38, 53, 63, 39, 50, 3, 51, 60, 62, 8, 36, 40, 30, 7, 47, 28, 31, 44, 46, 24, 35, 21, 25, 37, 0, 1, 29, 19, 32, 9, 12, 20, 43, 59, 41, 26, 49, 27, 23, 58, 45, 13, 15, 5, 10, 57, 2, 61, 54, 48, 42, 16, 56, 17, 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)) = 385.9193698124458 V(r_1,...,r_N) = 385.9193698124457 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 -6.33357174e-01 -7.93865337e+00 -7.80220765e+00 | -6.33357174e-01 -7.93865337e+00 -7.80220765e+00 1 -8.55830357e+00 -5.33309488e-01 1.72417869e+01 | -8.55830357e+00 -5.33309488e-01 1.72417869e+01 2 1.03495147e+01 8.17182020e+00 -7.43311059e+00 | 1.03495147e+01 8.17182020e+00 -7.43311059e+00 3 -1.63093008e+00 -5.22174832e+00 -1.27454143e-01 | -1.63093008e+00 -5.22174832e+00 -1.27454143e-01 4 -3.21218208e-01 2.45967108e-01 1.33202881e+00 | -3.21218208e-01 2.45967108e-01 1.33202881e+00 5 5.18951862e+00 -1.14151018e+01 -9.92403960e+00 | 5.18951862e+00 -1.14151018e+01 -9.92403960e+00 6 -3.67770927e+00 -5.78071534e+00 -4.99718211e+00 | -3.67770927e+00 -5.78071534e+00 -4.99718211e+00 7 1.17682948e+01 -3.22367488e+00 5.87607704e-01 | 1.17682948e+01 -3.22367488e+00 5.87607704e-01 8 -4.21539211e+00 -1.03129546e+00 -2.42722817e+00 | -4.21539211e+00 -1.03129546e+00 -2.42722817e+00 9 7.42487548e+00 -5.48084075e+00 -3.17742409e-01 | 7.42487548e+00 -5.48084075e+00 -3.17742409e-01 10 -4.63043473e-01 1.07351144e+00 -4.69989386e-01 | -4.63043473e-01 1.07351144e+00 -4.69989386e-01 11 3.52176323e+00 -6.06979637e+00 -7.61292731e+00 | 3.52176323e+00 -6.06979637e+00 -7.61292731e+00 12 -5.51512981e+00 -2.55437294e+00 -5.10571963e-01 | -5.51512981e+00 -2.55437294e+00 -5.10571963e-01 13 8.67701636e+00 -2.57384142e+00 -7.23899212e-01 | 8.67701636e+00 -2.57384142e+00 -7.23899212e-01 14 -5.61478253e+00 8.66662025e+00 3.38371865e+00 | -5.61478253e+00 8.66662025e+00 3.38371865e+00 15 -1.75385189e+01 1.45848985e+00 6.78232600e+00 | -1.75385189e+01 1.45848985e+00 6.78232600e+00 16 2.74703636e+00 5.87195926e-01 3.52229376e+00 | 2.74703636e+00 5.87195926e-01 3.52229376e+00 17 1.02074151e+01 -8.61776920e+00 -6.29659846e+00 | 1.02074151e+01 -8.61776920e+00 -6.29659846e+00 18 -8.72084704e+00 -9.15780454e+00 -8.08916499e+00 | -8.72084704e+00 -9.15780454e+00 -8.08916499e+00 19 5.98101819e+00 2.79178214e+00 1.31727313e+01 | 5.98101819e+00 2.79178214e+00 1.31727313e+01 20 -2.59210393e+00 1.86727227e-01 -3.15514500e+00 | -2.59210393e+00 1.86727227e-01 -3.15514500e+00 21 2.93607975e+00 3.74901700e+00 -7.90142448e+00 | 2.93607975e+00 3.74901700e+00 -7.90142448e+00 22 -9.70101847e+00 7.81093527e+00 4.47531051e+00 | -9.70101847e+00 7.81093527e+00 4.47531051e+00 23 -5.73095358e+00 3.11582412e+00 -5.22564902e+00 | -5.73095358e+00 3.11582412e+00 -5.22564902e+00 24 1.32818564e-01 -3.87813317e+00 -5.93945164e+00 | 1.32818564e-01 -3.87813317e+00 -5.93945164e+00 25 -1.71486474e-01 5.12750476e-01 4.74527707e+00 | -1.71486474e-01 5.12750476e-01 4.74527707e+00 26 1.95096702e+00 -3.19245190e-01 1.80768615e+00 | 1.95096702e+00 -3.19245190e-01 1.80768615e+00 27 -2.21835740e+00 -2.47250741e+00 3.04246750e+00 | -2.21835740e+00 -2.47250741e+00 3.04246750e+00 28 -1.73244626e+00 1.43250125e+01 -2.46466696e+00 | -1.73244626e+00 1.43250125e+01 -2.46466696e+00 29 1.09051864e+00 5.59456698e+00 1.56556080e+00 | 1.09051864e+00 5.59456698e+00 1.56556080e+00 30 -5.45982458e+00 -3.08278711e+00 -2.65495987e+00 | -5.45982458e+00 -3.08278711e+00 -2.65495987e+00 31 -9.49662114e+00 8.46983897e+00 -4.11457998e+00 | -9.49662114e+00 8.46983897e+00 -4.11457998e+00 32 2.32450382e+00 3.03823592e+00 -1.32463402e+00 | 2.32450382e+00 3.03823592e+00 -1.32463402e+00 33 -6.03283213e+00 -9.35179170e-01 2.98833764e+00 | -6.03283213e+00 -9.35179170e-01 2.98833764e+00 34 -7.14256531e+00 1.19930859e+01 -9.91455435e+00 | -7.14256531e+00 1.19930859e+01 -9.91455435e+00 35 -5.69830192e+00 6.47473817e+00 9.66617345e+00 | -5.69830192e+00 6.47473817e+00 9.66617345e+00 36 -7.02442248e+00 -6.69021349e+00 -1.54782812e+01 | -7.02442248e+00 -6.69021349e+00 -1.54782812e+01 37 8.70117086e+00 1.29535758e+01 1.10999745e+01 | 8.70117086e+00 1.29535758e+01 1.10999745e+01 38 7.37135749e-01 -2.44219993e+00 -4.33858542e+00 | 7.37135749e-01 -2.44219993e+00 -4.33858542e+00 39 -9.81019093e+00 -2.65455027e+00 1.29071716e+01 | -9.81019093e+00 -2.65455027e+00 1.29071716e+01 40 -8.08428772e+00 -6.77828458e+00 -1.00833824e+01 | -8.08428772e+00 -6.77828458e+00 -1.00833824e+01 41 1.12576150e+00 1.26507089e+01 6.37909050e+00 | 1.12576150e+00 1.26507089e+01 6.37909050e+00 42 -2.24682017e-01 -3.26961575e+00 7.67534909e+00 | -2.24682017e-01 -3.26961575e+00 7.67534909e+00 43 3.29572944e+00 -1.00786574e+01 -9.15745125e+00 | 3.29572944e+00 -1.00786574e+01 -9.15745125e+00 44 4.63739866e+00 -5.13453333e-01 2.13543607e+00 | 4.63739866e+00 -5.13453333e-01 2.13543607e+00 45 -2.80388171e+00 1.56693374e+00 -2.57018303e+00 | -2.80388171e+00 1.56693374e+00 -2.57018303e+00 46 8.68775214e+00 -6.77731411e+00 -3.56846100e+00 | 8.68775214e+00 -6.77731411e+00 -3.56846100e+00 47 4.30325805e+00 5.45527950e+00 8.70533473e+00 | 4.30325805e+00 5.45527950e+00 8.70533473e+00 48 -3.79958982e+00 8.22812786e+00 6.01098494e+00 | -3.79958982e+00 8.22812786e+00 6.01098494e+00 49 1.21179137e+00 1.86137348e+00 -5.32897684e+00 | 1.21179137e+00 1.86137348e+00 -5.32897684e+00 50 -5.43004797e+00 -5.52463452e+00 7.36548384e+00 | -5.43004797e+00 -5.52463452e+00 7.36548384e+00 51 8.19415569e+00 5.95067562e+00 4.22831633e+00 | 8.19415569e+00 5.95067562e+00 4.22831633e+00 52 1.89906315e+01 -3.00775061e+00 -8.41663750e+00 | 1.89906315e+01 -3.00775061e+00 -8.41663750e+00 53 9.67173287e-02 -5.53055944e-01 -3.57534446e+00 | 9.67173287e-02 -5.53055944e-01 -3.57534446e+00 54 -1.48551725e+00 -3.88504635e-01 -2.25169124e+00 | -1.48551725e+00 -3.88504635e-01 -2.25169124e+00 55 3.06517150e+00 -7.24117863e-01 -7.94076251e-01 | 3.06517150e+00 -7.24117863e-01 -7.94076251e-01 56 8.37679247e+00 -2.83590812e+00 4.94980278e+00 | 8.37679247e+00 -2.83590812e+00 4.94980278e+00 57 8.78011038e+00 -1.08376064e+01 -7.17546486e+00 | 8.78011038e+00 -1.08376064e+01 -7.17546486e+00 58 -3.33018644e+00 -2.25997116e+01 4.41897621e+00 | -3.33018644e+00 -2.25997116e+01 4.41897621e+00 59 1.25233267e+01 1.15970292e+01 8.98553211e+00 | 1.25233267e+01 1.15970292e+01 8.98553211e+00 60 -7.40572635e+00 7.47376104e+00 8.42533361e+00 | -7.40572635e+00 7.47376104e+00 8.42533361e+00 61 -2.48315964e+00 1.98216933e+00 -6.18983208e-01 | -2.48315964e+00 1.98216933e+00 -6.18983208e-01 62 -1.39986917e+01 -4.51962470e+00 -1.45629161e+00 | -1.39986917e+01 -4.51962470e+00 -1.45629161e+00 63 1.17178834e+01 1.24962254e+01 6.64089909e+00 | 1.17178834e+01 1.24962254e+01 6.64089909e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Mo Nb Ta W (Configuration in file "config-MoNbTaW.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [7, 40, 59, 62, 53, 25, 33, 0, 48, 37, 18, 31, 20, 24, 39, 35, 47, 45, 10, 56, 12, 52, 57, 30, 13, 5, 29, 54, 61, 26, 23, 11, 43, 6, 63, 15, 60, 9, 51, 14, 1, 46, 44, 32, 42, 17, 41, 16, 8, 50, 49, 38, 21, 4, 27, 58, 19, 22, 55, 2, 36, 28, 3, 34] 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)) = 407.8170659120752 V(r_1,...,r_N) = 407.81706591207524 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 -1.30950730e+01 -1.39829668e+01 -4.16663517e+00 | -1.30950730e+01 -1.39829668e+01 -4.16663517e+00 1 9.26449014e+00 1.16549604e+01 5.72609678e+00 | 9.26449014e+00 1.16549604e+01 5.72609678e+00 2 5.21485679e+00 -1.22642871e+01 -5.60388361e+00 | 5.21485679e+00 -1.22642871e+01 -5.60388361e+00 3 -4.03023314e+00 9.91275583e+00 7.09073397e+00 | -4.03023314e+00 9.91275583e+00 7.09073397e+00 4 -6.42774654e+00 -2.46716272e+00 -7.38075580e+00 | -6.42774654e+00 -2.46716272e+00 -7.38075580e+00 5 -6.90132912e+00 4.63319943e+00 1.90127336e-01 | -6.90132912e+00 4.63319943e+00 1.90127336e-01 6 -7.52241197e+00 -1.26413919e+01 -4.05675911e+00 | -7.52241197e+00 -1.26413919e+01 -4.05675911e+00 7 -1.05599620e+00 1.21979867e+01 6.89626742e+00 | -1.05599620e+00 1.21979867e+01 6.89626742e+00 8 -6.65671742e+00 -8.90581770e+00 -5.81813209e+00 | -6.65671742e+00 -8.90581770e+00 -5.81813209e+00 9 5.29804862e+00 1.31473303e+01 1.01443717e+01 | 5.29804862e+00 1.31473303e+01 1.01443717e+01 10 -1.89065148e+01 -1.29721129e+01 -8.60231263e+00 | -1.89065148e+01 -1.29721129e+01 -8.60231263e+00 11 1.19503118e+01 1.28360189e+01 1.56432416e+01 | 1.19503118e+01 1.28360189e+01 1.56432416e+01 12 -9.15737391e+00 -7.99687052e+00 -1.55524468e+01 | -9.15737391e+00 -7.99687052e+00 -1.55524468e+01 13 2.06317506e+01 4.30808577e+00 2.70548457e+00 | 2.06317506e+01 4.30808577e+00 2.70548457e+00 14 3.38848225e+00 4.04166734e+00 -3.61223145e+00 | 3.38848225e+00 4.04166734e+00 -3.61223145e+00 15 6.96651370e+00 -9.53205275e+00 5.20823198e+00 | 6.96651370e+00 -9.53205275e+00 5.20823198e+00 16 1.00816026e+00 -3.88924082e-01 9.92966379e-01 | 1.00816026e+00 -3.88924082e-01 9.92966379e-01 17 -3.11165465e+00 -7.01093697e-01 2.39416171e+00 | -3.11165465e+00 -7.01093697e-01 2.39416171e+00 18 1.04810392e+00 8.26433305e+00 -7.27031559e+00 | 1.04810392e+00 8.26433305e+00 -7.27031559e+00 19 -6.47656780e+00 1.83197225e+00 -5.94992183e+00 | -6.47656780e+00 1.83197225e+00 -5.94992183e+00 20 1.36715188e+00 -7.54618655e+00 8.99497123e+00 | 1.36715188e+00 -7.54618655e+00 8.99497123e+00 21 4.29743542e+00 4.58106570e-01 -4.29832976e+00 | 4.29743542e+00 4.58106570e-01 -4.29832976e+00 22 -3.37928809e+00 -8.42309998e+00 -7.17982313e+00 | -3.37928809e+00 -8.42309998e+00 -7.17982313e+00 23 8.39394156e+00 1.93562378e+00 7.52503068e+00 | 8.39394156e+00 1.93562378e+00 7.52503068e+00 24 8.89273228e+00 2.29373797e+00 -6.58891130e-01 | 8.89273228e+00 2.29373797e+00 -6.58891130e-01 25 -5.74871357e+00 -8.06149659e+00 3.51454959e+00 | -5.74871357e+00 -8.06149659e+00 3.51454959e+00 26 -4.88289895e-01 7.43069010e+00 -7.50513541e+00 | -4.88289895e-01 7.43069010e+00 -7.50513541e+00 27 9.52661102e-01 2.24423063e+00 4.44259277e+00 | 9.52661102e-01 2.24423063e+00 4.44259277e+00 28 4.87311135e+00 1.80859764e-01 -1.00563697e+01 | 4.87311135e+00 1.80859764e-01 -1.00563697e+01 29 1.07039098e+01 -6.52645457e+00 -3.55200779e+00 | 1.07039098e+01 -6.52645457e+00 -3.55200779e+00 30 -1.47229108e-02 -1.19092871e+01 -4.84586164e+00 | -1.47229108e-02 -1.19092871e+01 -4.84586164e+00 31 8.00701619e+00 5.23118204e+00 1.11951860e+01 | 8.00701619e+00 5.23118204e+00 1.11951860e+01 32 4.29419730e-01 1.52193426e+00 -2.56181198e+00 | 4.29419730e-01 1.52193426e+00 -2.56181198e+00 33 2.22825872e-01 2.42726700e+00 1.59512910e+00 | 2.22825872e-01 2.42726700e+00 1.59512910e+00 34 5.02073433e+00 -2.35242501e+00 3.15785744e+00 | 5.02073433e+00 -2.35242501e+00 3.15785744e+00 35 -3.24488171e+00 -6.63162505e+00 5.61472335e+00 | -3.24488171e+00 -6.63162505e+00 5.61472335e+00 36 3.11246128e+00 -8.92300476e+00 -1.81600212e+01 | 3.11246128e+00 -8.92300476e+00 -1.81600212e+01 37 1.00697911e+00 1.13658901e+01 1.46778247e+01 | 1.00697911e+00 1.13658901e+01 1.46778247e+01 38 -6.45097720e+00 -5.21010150e+00 -1.57772744e+01 | -6.45097720e+00 -5.21010150e+00 -1.57772744e+01 39 1.18454688e+01 8.37885966e+00 7.41040992e+00 | 1.18454688e+01 8.37885966e+00 7.41040992e+00 40 3.93858628e-01 -1.13388706e+01 -3.81498950e+00 | 3.93858628e-01 -1.13388706e+01 -3.81498950e+00 41 5.72597008e+00 4.70938872e+00 5.15609678e+00 | 5.72597008e+00 4.70938872e+00 5.15609678e+00 42 -9.52120473e+00 1.28373610e+01 3.20815046e+00 | -9.52120473e+00 1.28373610e+01 3.20815046e+00 43 9.48167452e+00 -5.25660349e-01 -9.27168763e+00 | 9.48167452e+00 -5.25660349e-01 -9.27168763e+00 44 1.97286403e+00 -7.91719719e+00 5.52331304e+00 | 1.97286403e+00 -7.91719719e+00 5.52331304e+00 45 -7.08883262e-01 3.20848773e+00 -1.13385842e-01 | -7.08883262e-01 3.20848773e+00 -1.13385842e-01 46 -9.68088287e+00 -1.98765129e+00 7.00345363e+00 | -9.68088287e+00 -1.98765129e+00 7.00345363e+00 47 -7.56119705e+00 -1.17504774e+01 1.69291835e+01 | -7.56119705e+00 -1.17504774e+01 1.69291835e+01 48 -2.03690859e+01 -7.75565103e+00 -1.72707934e+01 | -2.03690859e+01 -7.75565103e+00 -1.72707934e+01 49 1.74229173e+01 6.99046324e+00 1.58445431e+01 | 1.74229173e+01 6.99046324e+00 1.58445431e+01 50 -1.23055625e+01 -1.17589774e+01 -4.26493497e+00 | -1.23055625e+01 -1.17589774e+01 -4.26493497e+00 51 6.47612235e+00 1.61209938e+01 5.50418929e+00 | 6.47612235e+00 1.61209938e+01 5.50418929e+00 52 -3.19436482e+00 1.74515969e+00 4.72365351e+00 | -3.19436482e+00 1.74515969e+00 4.72365351e+00 53 -3.11742308e+00 -7.96554143e+00 5.24170607e+00 | -3.11742308e+00 -7.96554143e+00 5.24170607e+00 54 -3.69397729e+00 -5.97610132e+00 -9.86511820e+00 | -3.69397729e+00 -5.97610132e+00 -9.86511820e+00 55 9.88962018e+00 1.91344540e+00 4.36209473e+00 | 9.88962018e+00 1.91344540e+00 4.36209473e+00 56 -6.53873201e+00 1.06491223e+01 -3.37158264e+00 | -6.53873201e+00 1.06491223e+01 -3.37158264e+00 57 -5.76567210e+00 1.74974776e+01 -4.44983916e+00 | -5.76567210e+00 1.74974776e+01 -4.44983916e+00 58 -1.19716478e+01 4.89957068e+00 -2.08538924e+00 | -1.19716478e+01 4.89957068e+00 -2.08538924e+00 59 1.58970681e+00 2.33789673e+00 5.99331599e+00 | 1.58970681e+00 2.33789673e+00 5.99331599e+00 60 8.65870452e-01 -3.54548812e+00 -8.75569033e+00 | 8.65870452e-01 -3.54548812e+00 -8.75569033e+00 61 2.14546417e+00 3.40345167e+00 2.45829704e+00 | 2.14546417e+00 3.40345167e+00 2.45829704e+00 62 -5.60224055e+00 -5.43928208e+00 -9.68292808e+00 | -5.60224055e+00 -5.43928208e+00 -9.68292808e+00 63 1.28387307e+01 1.07877491e+01 8.48730377e+00 | 1.28387307e+01 1.07877491e+01 8.48730377e+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.