!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [30, 12, 38, 4, 3, 53, 16, 13, 42, 26, 58, 37, 1, 7, 40, 56, 6, 25, 51, 48, 36, 62, 59, 28, 57, 17, 9, 32, 23, 31, 0, 29, 27, 47, 61, 43, 20, 11, 2, 49, 14, 54, 8, 35, 45, 44, 55, 33, 19, 39, 52, 18, 50, 5, 41, 46, 15, 24, 10, 22, 63, 34, 21, 60] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -87.8448190342 V(r_1,...,r_N) = -87.8448190342 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 = [21, 34, 4, 60, 2, 20, 43, 42, 27, 19, 40, 29, 15, 24, 16, 12, 14, 59, 30, 9, 5, 0, 61, 49, 13, 62, 45, 8, 37, 11, 18, 32, 31, 52, 1, 54, 53, 28, 58, 41, 10, 39, 7, 6, 55, 26, 56, 63, 50, 23, 48, 57, 33, 36, 35, 44, 46, 51, 38, 17, 3, 22, 25, 47] 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)) = 1498.80080274 V(r_1,...,r_N) = 1498.80080274 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 3.83381615e-01 4.72359699e-01 5.59491868e-01 | 3.83381615e-01 4.72359699e-01 5.59491868e-01 1 1.59033542e+02 -1.56462913e+02 -6.12850548e+01 | 1.59033542e+02 -1.56462913e+02 -6.12850548e+01 2 -2.73011767e+00 9.82530205e-01 4.69357330e-01 | -2.73011767e+00 9.82530205e-01 4.69357330e-01 3 4.91838607e-01 1.62475358e+00 2.16206689e+00 | 4.91838607e-01 1.62475358e+00 2.16206689e+00 4 -2.30093638e+02 -1.63736736e+02 -1.42037237e+02 | -2.30093638e+02 -1.63736736e+02 -1.42037237e+02 5 2.30898480e+02 1.64424781e+02 1.42314531e+02 | 2.30898480e+02 1.64424781e+02 1.42314531e+02 6 -1.64585932e+02 1.61195029e+02 5.91891225e+01 | -1.64585932e+02 1.61195029e+02 5.91891225e+01 7 -1.34485437e+01 9.53804173e+00 -1.47568506e+01 | -1.34485437e+01 9.53804173e+00 -1.47568506e+01 8 -1.28829411e+01 -6.79050119e+00 -7.93604507e+00 | -1.28829411e+01 -6.79050119e+00 -7.93604507e+00 9 1.38529253e+01 8.29857569e+00 7.97177492e+00 | 1.38529253e+01 8.29857569e+00 7.97177492e+00 10 -5.08347835e-01 7.23602610e-01 9.44179116e-01 | -5.08347835e-01 7.23602610e-01 9.44179116e-01 11 -4.49313947e-01 -4.41650255e-01 4.87732104e-01 | -4.49313947e-01 -4.41650255e-01 4.87732104e-01 12 -1.34206581e+00 -4.53936666e+00 -2.32134711e-01 | -1.34206581e+00 -4.53936666e+00 -2.32134711e-01 13 2.19506878e+01 -2.36903222e+01 -1.32292842e+01 | 2.19506878e+01 -2.36903222e+01 -1.32292842e+01 14 -3.67910797e+02 -3.64554531e+02 -3.45380772e+02 | -3.67910797e+02 -3.64554531e+02 -3.45380772e+02 15 -3.43148445e+02 8.76523039e+02 -4.99358635e+02 | -3.43148445e+02 8.76523039e+02 -4.99358635e+02 16 1.19833138e-01 -8.21324146e-01 -1.92420228e-01 | 1.19833138e-01 -8.21324146e-01 -1.92420228e-01 17 -1.79422504e+02 2.70250295e+02 -9.07910082e+01 | -1.79422504e+02 2.70250295e+02 -9.07910082e+01 18 8.56718260e+00 3.18791450e+00 -1.85759589e+00 | 8.56718260e+00 3.18791450e+00 -1.85759589e+00 19 -1.85331273e+01 2.04793031e+01 -1.77443371e+01 | -1.85331273e+01 2.04793031e+01 -1.77443371e+01 20 2.04376357e+02 -2.91325010e+02 6.11953558e+01 | 2.04376357e+02 -2.91325010e+02 6.11953558e+01 21 -3.13290830e+01 -3.54147882e+01 1.21930611e+01 | -3.13290830e+01 -3.54147882e+01 1.21930611e+01 22 -3.04435850e+01 1.64632326e+01 3.56749900e+01 | -3.04435850e+01 1.64632326e+01 3.56749900e+01 23 1.00736352e+00 -9.65749357e-01 3.93335836e-01 | 1.00736352e+00 -9.65749357e-01 3.93335836e-01 24 9.93226205e-01 6.44025694e-01 5.11450290e-01 | 9.93226205e-01 6.44025694e-01 5.11450290e-01 25 -1.83872017e+02 1.45053836e+02 1.61823014e+03 | -1.83872017e+02 1.45053836e+02 1.61823014e+03 26 1.83121336e+02 -1.44847558e+02 -1.61656775e+03 | 1.83121336e+02 -1.44847558e+02 -1.61656775e+03 27 -7.80157893e-01 -5.97626349e-01 3.73539815e-01 | -7.80157893e-01 -5.97626349e-01 3.73539815e-01 28 -8.17282921e-01 1.25236216e-01 -9.76023560e-01 | -8.17282921e-01 1.25236216e-01 -9.76023560e-01 29 -1.20074470e+00 -1.04219565e+00 -1.84880396e-01 | -1.20074470e+00 -1.04219565e+00 -1.84880396e-01 30 -3.32527571e+02 -6.16473220e+02 -2.20379191e+02 | -3.32527571e+02 -6.16473220e+02 -2.20379191e+02 31 3.81678910e+02 6.27271323e+02 2.27470754e+02 | 3.81678910e+02 6.27271323e+02 2.27470754e+02 32 -1.91507427e+00 -3.77417554e-01 -2.96352679e+00 | -1.91507427e+00 -3.77417554e-01 -2.96352679e+00 33 -5.10217454e+01 8.10049023e+01 -1.40233189e+02 | -5.10217454e+01 8.10049023e+01 -1.40233189e+02 34 -1.89568143e+01 -2.95127902e+01 -2.75148342e+01 | -1.89568143e+01 -2.95127902e+01 -2.75148342e+01 35 -1.11445446e+00 4.75480815e+01 1.02102613e+01 | -1.11445446e+00 4.75480815e+01 1.02102613e+01 36 5.25810256e+01 -7.93959525e+01 1.39583393e+02 | 5.25810256e+01 -7.93959525e+01 1.39583393e+02 37 2.02000237e+00 1.90483159e+00 1.57774582e+00 | 2.02000237e+00 1.90483159e+00 1.57774582e+00 38 5.63289199e+00 -2.66257962e+01 1.91297793e+01 | 5.63289199e+00 -2.66257962e+01 1.91297793e+01 39 6.62833889e-01 6.16575152e-02 -1.32624724e+00 | 6.62833889e-01 6.16575152e-02 -1.32624724e+00 40 5.04282275e+00 -3.40169436e+00 2.46880912e+00 | 5.04282275e+00 -3.40169436e+00 2.46880912e+00 41 5.84798353e+01 -5.61450709e+01 -6.93148956e+01 | 5.84798353e+01 -5.61450709e+01 -6.93148956e+01 42 8.46539722e+02 -6.58625331e+02 6.57930427e+02 | 8.46539722e+02 -6.58625331e+02 6.57930427e+02 43 6.34311855e+01 -6.24354517e+01 -9.28149749e+01 | 6.34311855e+01 -6.24354517e+01 -9.28149749e+01 44 4.85790375e-01 6.46636425e-02 1.76285909e-01 | 4.85790375e-01 6.46636425e-02 1.76285909e-01 45 -6.68574087e-01 5.03201274e-01 -7.10403738e-01 | -6.68574087e-01 5.03201274e-01 -7.10403738e-01 46 -2.38729876e+01 3.30770247e+01 9.94417020e+01 | -2.38729876e+01 3.30770247e+01 9.94417020e+01 47 -1.35054401e+01 -8.66252355e+00 7.15139761e+00 | -1.35054401e+01 -8.66252355e+00 7.15139761e+00 48 -3.75943287e+00 2.54230760e+01 -2.02687180e+01 | -3.75943287e+00 2.54230760e+01 -2.02687180e+01 49 -1.95722943e+01 -1.53008698e+01 -3.80553877e+00 | -1.95722943e+01 -1.53008698e+01 -3.80553877e+00 50 2.23725538e+01 1.45594618e+01 1.72718619e+00 | 2.23725538e+01 1.45594618e+01 1.72718619e+00 51 -2.13438070e+01 2.14082866e+01 -3.02219755e+01 | -2.13438070e+01 2.14082866e+01 -3.02219755e+01 52 -1.26153265e+00 -9.02583925e-01 -2.22415832e+00 | -1.26153265e+00 -9.02583925e-01 -2.22415832e+00 53 1.23109060e+00 6.04997416e-01 9.63970063e-01 | 1.23109060e+00 6.04997416e-01 9.63970063e-01 54 -1.28056922e+00 -2.94698607e-01 -1.93750937e+00 | -1.28056922e+00 -2.94698607e-01 -1.93750937e+00 55 2.18295294e+00 -1.54841787e-01 1.55619865e+00 | 2.18295294e+00 -1.54841787e-01 1.55619865e+00 56 -1.59245021e+02 1.74701741e+02 2.04288119e+02 | -1.59245021e+02 1.74701741e+02 2.04288119e+02 57 -1.73005705e+01 1.07534755e+01 -2.56118983e+01 | -1.73005705e+01 1.07534755e+01 -2.56118983e+01 58 -3.57042348e+01 2.08338654e+00 -4.73647550e+01 | -3.57042348e+01 2.08338654e+00 -4.73647550e+01 59 3.34557481e+01 -3.80069929e+00 4.75069693e+01 | 3.34557481e+01 -3.80069929e+00 4.75069693e+01 60 -6.28927082e+02 -6.94157445e+02 -1.67450320e+03 | -6.28927082e+02 -6.94157445e+02 -1.67450320e+03 61 5.92946425e+02 7.54718407e+02 1.78208144e+03 | 5.92946425e+02 7.54718407e+02 1.78208144e+03 62 -1.51066007e+03 -1.70161346e+03 -2.46074254e+03 | -1.51066007e+03 -1.70161346e+03 -2.46074254e+03 63 1.53259597e+03 1.67743504e+03 2.48853302e+03 | 1.53259597e+03 1.67743504e+03 2.48853302e+03 ------------------------------------------------------------------------------------------------------------------------- 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 = [62, 45, 15, 18, 52, 49, 13, 53, 25, 39, 58, 59, 21, 6, 22, 2, 29, 43, 3, 61, 46, 12, 14, 51, 55, 8, 38, 36, 54, 16, 47, 60, 63, 41, 40, 37, 27, 35, 26, 9, 34, 33, 50, 17, 48, 1, 20, 30, 44, 5, 42, 23, 4, 7, 28, 24, 57, 56, 10, 11, 31, 19, 0, 32] 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)) = -126.161053084 V(r_1,...,r_N) = -126.161053084 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 -8.79402631e-01 -6.85431461e-01 -7.11575075e-01 | -8.79402631e-01 -6.85431461e-01 -7.11575075e-01 1 1.38080219e+00 -2.16193074e+00 -8.49826603e-01 | 1.38080219e+00 -2.16193074e+00 -8.49826603e-01 2 -1.99954607e+00 -7.08158100e-01 -1.61508184e+00 | -1.99954607e+00 -7.08158100e-01 -1.61508184e+00 3 2.08560942e+00 3.87689684e-01 3.10101389e+00 | 2.08560942e+00 3.87689684e-01 3.10101389e+00 4 -1.05709352e+00 1.03822569e-01 -2.79411822e+00 | -1.05709352e+00 1.03822569e-01 -2.79411822e+00 5 3.17488688e-01 2.11911483e+00 4.08898051e-01 | 3.17488688e-01 2.11911483e+00 4.08898051e-01 6 8.00295800e-01 3.30291745e+00 1.87851383e+00 | 8.00295800e-01 3.30291745e+00 1.87851383e+00 7 -2.30978821e+00 3.67677528e+00 4.77007024e-01 | -2.30978821e+00 3.67677528e+00 4.77007024e-01 8 -4.27323210e-01 -1.01785011e+00 -1.81950536e+00 | -4.27323210e-01 -1.01785011e+00 -1.81950536e+00 9 3.26451575e-01 3.77473268e-01 1.60956995e+00 | 3.26451575e-01 3.77473268e-01 1.60956995e+00 10 -1.42554664e-02 1.02287468e-01 1.90766971e+00 | -1.42554664e-02 1.02287468e-01 1.90766971e+00 11 -1.79284404e+00 2.90923115e-02 7.58875851e-01 | -1.79284404e+00 2.90923115e-02 7.58875851e-01 12 1.17165815e-01 8.97666667e-01 -1.53807468e-01 | 1.17165815e-01 8.97666667e-01 -1.53807468e-01 13 1.36930322e+00 -1.90366259e+00 -3.86116801e+00 | 1.36930322e+00 -1.90366259e+00 -3.86116801e+00 14 -3.91485118e+00 -3.43001028e-01 -1.36107188e-01 | -3.91485118e+00 -3.43001028e-01 -1.36107188e-01 15 2.91079975e+00 6.60459413e-02 2.60206766e+00 | 2.91079975e+00 6.60459413e-02 2.60206766e+00 16 -1.91358516e+00 -2.67644203e+00 -6.74990744e-01 | -1.91358516e+00 -2.67644203e+00 -6.74990744e-01 17 1.26422117e-01 1.10412020e+00 2.31879346e+00 | 1.26422117e-01 1.10412020e+00 2.31879346e+00 18 1.08841787e+00 2.07300047e+00 -1.71594978e+00 | 1.08841787e+00 2.07300047e+00 -1.71594978e+00 19 8.01696760e-01 -3.25988403e-01 2.12158642e+00 | 8.01696760e-01 -3.25988403e-01 2.12158642e+00 20 1.47412581e+00 -3.54913209e-01 6.61370659e-02 | 1.47412581e+00 -3.54913209e-01 6.61370659e-02 21 -9.01063771e-01 -3.44293162e-02 -8.57146586e-01 | -9.01063771e-01 -3.44293162e-02 -8.57146586e-01 22 -1.43747896e+00 -2.83456297e+00 -1.61891058e+00 | -1.43747896e+00 -2.83456297e+00 -1.61891058e+00 23 4.06179025e+00 9.50455210e-01 1.01672161e+00 | 4.06179025e+00 9.50455210e-01 1.01672161e+00 24 -1.39538966e+00 -2.76371110e-01 9.33299430e-01 | -1.39538966e+00 -2.76371110e-01 9.33299430e-01 25 -9.70693117e-01 -2.25876358e+00 1.99339708e+00 | -9.70693117e-01 -2.25876358e+00 1.99339708e+00 26 2.11221906e+00 2.68424642e+00 -1.51222596e+00 | 2.11221906e+00 2.68424642e+00 -1.51222596e+00 27 -1.15459807e+00 -1.09184706e+00 -1.58466616e-01 | -1.15459807e+00 -1.09184706e+00 -1.58466616e-01 28 -1.80571452e+00 -3.67111982e-01 -2.75457685e+00 | -1.80571452e+00 -3.67111982e-01 -2.75457685e+00 29 2.30159827e+00 1.63348675e+00 1.79361212e+00 | 2.30159827e+00 1.63348675e+00 1.79361212e+00 30 -4.91429414e-02 -2.23936529e+00 -8.18876177e-01 | -4.91429414e-02 -2.23936529e+00 -8.18876177e-01 31 -1.34137379e+00 2.86613943e+00 -2.88591364e-02 | -1.34137379e+00 2.86613943e+00 -2.88591364e-02 32 9.34113684e-01 9.64030416e-01 -1.24190845e-01 | 9.34113684e-01 9.64030416e-01 -1.24190845e-01 33 -2.03984765e+00 1.89747531e+00 -1.83463949e+00 | -2.03984765e+00 1.89747531e+00 -1.83463949e+00 34 2.53799018e+00 -3.63487138e+00 1.37431017e+00 | 2.53799018e+00 -3.63487138e+00 1.37431017e+00 35 -1.42700452e+00 -1.28656698e+00 -8.66214062e-02 | -1.42700452e+00 -1.28656698e+00 -8.66214062e-02 36 1.63746777e+00 -1.42700815e+00 -2.43079454e+00 | 1.63746777e+00 -1.42700815e+00 -2.43079454e+00 37 1.68707111e+00 1.71104317e+00 2.57716808e+00 | 1.68707111e+00 1.71104317e+00 2.57716808e+00 38 1.61272645e+00 4.47575258e-01 -7.12397976e-01 | 1.61272645e+00 4.47575258e-01 -7.12397976e-01 39 -2.92010741e+00 -1.66225278e+00 1.06585704e+00 | -2.92010741e+00 -1.66225278e+00 1.06585704e+00 40 -1.28427699e+00 -1.91804835e+00 8.32126126e-01 | -1.28427699e+00 -1.91804835e+00 8.32126126e-01 41 1.86754447e+00 9.74608654e-02 1.85300314e+00 | 1.86754447e+00 9.74608654e-02 1.85300314e+00 42 -4.82628280e+00 -3.71064921e-01 2.00475140e+00 | -4.82628280e+00 -3.71064921e-01 2.00475140e+00 43 1.34798929e+00 3.57702323e+00 1.87107636e+00 | 1.34798929e+00 3.57702323e+00 1.87107636e+00 44 -1.12219444e+00 -9.01691961e-02 -1.05917148e+00 | -1.12219444e+00 -9.01691961e-02 -1.05917148e+00 45 -5.43641356e-01 1.79460585e+00 -9.23133161e-01 | -5.43641356e-01 1.79460585e+00 -9.23133161e-01 46 -4.09187227e+00 -2.11286257e+00 5.09168346e-01 | -4.09187227e+00 -2.11286257e+00 5.09168346e-01 47 3.98445888e+00 6.38151668e-01 -1.63708540e-01 | 3.98445888e+00 6.38151668e-01 -1.63708540e-01 48 9.36531145e-01 -8.02809354e-01 -5.68485836e-01 | 9.36531145e-01 -8.02809354e-01 -5.68485836e-01 49 2.58882838e+00 -1.40527241e+00 -1.75392207e+00 | 2.58882838e+00 -1.40527241e+00 -1.75392207e+00 50 -3.70239744e+00 -3.27269834e+00 2.64326950e-01 | -3.70239744e+00 -3.27269834e+00 2.64326950e-01 51 3.24943757e+00 2.10270030e+00 8.22001497e-01 | 3.24943757e+00 2.10270030e+00 8.22001497e-01 52 2.41586107e+00 1.47737807e+00 -2.62836770e+00 | 2.41586107e+00 1.47737807e+00 -2.62836770e+00 53 -1.67728109e+00 1.80811776e-02 1.59953558e+00 | -1.67728109e+00 1.80811776e-02 1.59953558e+00 54 -3.04621234e+00 5.34801461e-01 9.76208323e-01 | -3.04621234e+00 5.34801461e-01 9.76208323e-01 55 2.76315242e+00 2.33864932e-01 2.55338935e-01 | 2.76315242e+00 2.33864932e-01 2.55338935e-01 56 4.11979154e-01 8.75786752e-01 -8.18795297e-01 | 4.11979154e-01 8.75786752e-01 -8.18795297e-01 57 7.87452799e-01 -1.46937120e+00 -3.77093842e+00 | 7.87452799e-01 -1.46937120e+00 -3.77093842e+00 58 1.23222445e+00 -1.51480801e+00 1.44562083e+00 | 1.23222445e+00 -1.51480801e+00 1.44562083e+00 59 -1.15634026e+00 -1.60210749e+00 6.22498822e-01 | -1.15634026e+00 -1.60210749e+00 6.22498822e-01 60 2.33822164e+00 1.58495590e-01 5.56807758e-01 | 2.33822164e+00 1.58495590e-01 5.56807758e-01 61 -1.76475475e+00 4.35416126e-01 -1.29137102e+00 | -1.76475475e+00 4.35416126e-01 -1.29137102e+00 62 -1.53912463e+00 3.58315972e+00 -4.14175282e-02 | -1.53912463e+00 3.58315972e+00 -4.14175282e-02 63 8.98245226e-01 -1.07164373e+00 -1.32781502e+00 | 8.98245226e-01 -1.07164373e+00 -1.32781502e+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 = [57, 43, 5, 56, 50, 2, 55, 42, 49, 32, 51, 59, 15, 44, 22, 12, 21, 19, 34, 17, 29, 16, 14, 31, 46, 39, 47, 33, 58, 20, 41, 23, 9, 27, 18, 52, 62, 37, 48, 25, 61, 30, 7, 1, 13, 53, 24, 26, 38, 8, 4, 10, 35, 45, 63, 6, 3, 0, 28, 11, 60, 40, 36, 54] 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)) = 4725.15728059 V(r_1,...,r_N) = 4725.15728059 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 -5.41475162e+02 -8.97022830e+01 -7.84895273e+02 | -5.41475162e+02 -8.97022830e+01 -7.84895273e+02 1 5.42486910e+02 9.03702520e+01 7.85812257e+02 | 5.42486910e+02 9.03702520e+01 7.85812257e+02 2 -2.92020667e+02 -1.43043515e+02 -2.59236222e+02 | -2.92020667e+02 -1.43043515e+02 -2.59236222e+02 3 2.92518752e+02 1.42507609e+02 2.60047504e+02 | 2.92518752e+02 1.42507609e+02 2.60047504e+02 4 -6.01566775e-01 1.04852974e+00 3.76285273e-01 | -6.01566775e-01 1.04852974e+00 3.76285273e-01 5 -6.66592716e+02 -6.71994717e+02 6.63052800e+02 | -6.66592716e+02 -6.71994717e+02 6.63052800e+02 6 -1.20736449e+03 -1.21674162e+03 -9.14558652e+02 | -1.20736449e+03 -1.21674162e+03 -9.14558652e+02 7 1.20955421e+03 1.21255267e+03 9.08657728e+02 | 1.20955421e+03 1.21255267e+03 9.08657728e+02 8 -7.57964868e-01 -9.13835515e-01 2.80491852e-01 | -7.57964868e-01 -9.13835515e-01 2.80491852e-01 9 -3.74236372e+03 -2.61439511e+03 4.85629184e+03 | -3.74236372e+03 -2.61439511e+03 4.85629184e+03 10 3.74356435e+03 2.61649396e+03 -4.85640219e+03 | 3.74356435e+03 2.61649396e+03 -4.85640219e+03 11 1.86843525e+02 -1.63972524e+02 -1.03999575e+02 | 1.86843525e+02 -1.63972524e+02 -1.03999575e+02 12 1.25523304e-01 1.62112318e-01 7.32446367e-01 | 1.25523304e-01 1.62112318e-01 7.32446367e-01 13 3.88484075e+01 -1.67239408e+01 -2.69717567e+01 | 3.88484075e+01 -1.67239408e+01 -2.69717567e+01 14 6.66311404e+02 6.75343096e+02 -6.62102412e+02 | 6.66311404e+02 6.75343096e+02 -6.62102412e+02 15 -3.34796060e+01 6.56858165e+01 -1.88611443e+01 | -3.34796060e+01 6.56858165e+01 -1.88611443e+01 16 9.86701700e-01 2.35083387e-01 1.35457358e+00 | 9.86701700e-01 2.35083387e-01 1.35457358e+00 17 7.86055847e-01 -1.38187022e+00 -7.90822182e-01 | 7.86055847e-01 -1.38187022e+00 -7.90822182e-01 18 9.59624630e-01 -5.17930032e-01 -1.13978136e+00 | 9.59624630e-01 -5.17930032e-01 -1.13978136e+00 19 -3.12129789e+03 2.75803200e+03 -1.93212636e+03 | -3.12129789e+03 2.75803200e+03 -1.93212636e+03 20 7.32384692e-01 -4.65798722e-01 1.30359367e+00 | 7.32384692e-01 -4.65798722e-01 1.30359367e+00 21 1.74822552e+03 -1.12081969e+03 -1.54797107e+03 | 1.74822552e+03 -1.12081969e+03 -1.54797107e+03 22 -4.06607441e+00 5.24419532e-01 6.28818037e-01 | -4.06607441e+00 5.24419532e-01 6.28818037e-01 23 1.78948277e+00 -1.23400741e-01 1.62269234e+00 | 1.78948277e+00 -1.23400741e-01 1.62269234e+00 24 -2.88271292e+00 -2.48978718e+00 3.93582501e-02 | -2.88271292e+00 -2.48978718e+00 3.93582501e-02 25 -1.19599450e+02 -5.60318088e+01 7.30567471e+01 | -1.19599450e+02 -5.60318088e+01 7.30567471e+01 26 1.20481938e+02 5.74236885e+01 -7.47103018e+01 | 1.20481938e+02 5.74236885e+01 -7.47103018e+01 27 6.92961018e-01 7.85665157e-01 1.11434035e+00 | 6.92961018e-01 7.85665157e-01 1.11434035e+00 28 -1.87299757e+02 1.62743616e+02 1.06626861e+02 | -1.87299757e+02 1.62743616e+02 1.06626861e+02 29 -8.76002762e-01 -4.55085653e-01 -3.44060783e-01 | -8.76002762e-01 -4.55085653e-01 -3.44060783e-01 30 3.11880521e+03 -2.76111549e+03 1.93424899e+03 | 3.11880521e+03 -2.76111549e+03 1.93424899e+03 31 1.10106585e+00 1.76211006e+00 3.64518836e-01 | 1.10106585e+00 1.76211006e+00 3.64518836e-01 32 -2.12492992e+01 -1.54831296e+01 -2.14572917e+01 | -2.12492992e+01 -1.54831296e+01 -2.14572917e+01 33 -3.06119714e+02 4.99074218e+02 -3.49463435e+02 | -3.06119714e+02 4.99074218e+02 -3.49463435e+02 34 -1.13540197e+03 -9.38834201e+02 -1.30646427e+03 | -1.13540197e+03 -9.38834201e+02 -1.30646427e+03 35 1.13836660e+03 9.36794185e+02 1.30631620e+03 | 1.13836660e+03 9.36794185e+02 1.30631620e+03 36 3.32174925e+02 -4.86355576e+02 3.60505903e+02 | 3.32174925e+02 -4.86355576e+02 3.60505903e+02 37 -5.58039243e-01 8.78577183e-01 3.13709558e+00 | -5.58039243e-01 8.78577183e-01 3.13709558e+00 38 -6.89407288e+00 -2.09939510e+01 -4.43968058e+00 | -6.89407288e+00 -2.09939510e+01 -4.43968058e+00 39 3.70243183e+00 2.45477265e+01 1.00721815e+01 | 3.70243183e+00 2.45477265e+01 1.00721815e+01 40 -5.61594537e-01 -2.10033665e+00 -1.57040464e-02 | -5.61594537e-01 -2.10033665e+00 -1.57040464e-02 41 3.85712887e-01 1.11796670e+00 2.51119936e+00 | 3.85712887e-01 1.11796670e+00 2.51119936e+00 42 -5.95895754e+00 -4.65244758e+01 4.29272516e+01 | -5.95895754e+00 -4.65244758e+01 4.29272516e+01 43 2.63550306e+03 -2.11477692e+03 -3.00928770e+03 | 2.63550306e+03 -2.11477692e+03 -3.00928770e+03 44 -1.46705438e-01 -9.48293380e-01 -1.50048086e-01 | -1.46705438e-01 -9.48293380e-01 -1.50048086e-01 45 -3.57849674e-01 9.52299457e-01 -2.34632482e-01 | -3.57849674e-01 9.52299457e-01 -2.34632482e-01 46 3.04053352e-01 1.47861539e+00 -1.33066031e+00 | 3.04053352e-01 1.47861539e+00 -1.33066031e+00 47 -3.20542532e-01 -1.26152832e-01 -1.33580679e+00 | -3.20542532e-01 -1.26152832e-01 -1.33580679e+00 48 -1.57641162e+00 3.35783111e+00 3.54392634e+00 | -1.57641162e+00 3.35783111e+00 3.54392634e+00 49 -1.70481586e+02 -1.45641570e+02 9.65596072e+01 | -1.70481586e+02 -1.45641570e+02 9.65596072e+01 50 -1.52675718e+03 1.20978531e+03 1.39182113e+03 | -1.52675718e+03 1.20978531e+03 1.39182113e+03 51 -1.06819604e+00 -3.82871247e-02 -5.65025877e-01 | -1.06819604e+00 -3.82871247e-02 -5.65025877e-01 52 -2.26003253e+01 -1.04763046e+02 -1.07297597e+02 | -2.26003253e+01 -1.04763046e+02 -1.07297597e+02 53 2.07876605e+01 1.06222063e+02 1.07276400e+02 | 2.07876605e+01 1.06222063e+02 1.07276400e+02 54 -6.28516107e+02 -1.35476751e+03 -1.01512793e+03 | -6.28516107e+02 -1.35476751e+03 -1.01512793e+03 55 5.77106845e+02 1.41616443e+03 1.07351614e+03 | 5.77106845e+02 1.41616443e+03 1.07351614e+03 56 3.06164366e+00 -4.37804052e+00 2.50964441e-01 | 3.06164366e+00 -4.37804052e+00 2.50964441e-01 57 -1.13228967e+03 1.08557035e+03 -1.38748370e+03 | -1.13228967e+03 1.08557035e+03 -1.38748370e+03 58 -1.75394711e-01 -9.55652519e-01 4.42827672e-01 | -1.75394711e-01 -9.55652519e-01 4.42827672e-01 59 -3.17855217e-01 -2.67161661e-01 1.14781034e-01 | -3.17855217e-01 -2.67161661e-01 1.14781034e-01 60 -1.50535630e+03 1.02852084e+03 4.39623948e+03 | -1.50535630e+03 1.02852084e+03 4.39623948e+03 61 -5.40649123e-01 -3.90617134e-01 -7.98742452e-01 | -5.40649123e-01 -3.90617134e-01 -7.98742452e-01 62 7.15307461e-01 -2.78410567e+00 -1.37264013e+00 | 7.15307461e-01 -2.78410567e+00 -1.37264013e+00 63 1.00394611e+00 8.82390158e-01 8.75594280e-02 | 1.00394611e+00 8.82390158e-01 8.75594280e-02 ------------------------------------------------------------------------------------------------------------------------- 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.