Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2017-12-16 10:08:19) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 Supported species : Ag Al Au Cu Ni Pd Pt random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ag (Configuration in file "config-Ag.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [27, 28, 16, 20, 40, 38, 59, 23, 49, 13, 46, 19, 57, 9, 62, 30, 2, 54, 31, 11, 3, 35, 25, 7, 43, 22, 32, 0, 1, 53, 15, 18, 26, 50, 45, 21, 56, 42, 5, 47, 4, 51, 37, 24, 63, 34, 10, 39, 60, 8, 33, 41, 61, 29, 17, 58, 36, 12, 55, 6, 48, 52, 14, 44] 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)) = 511.02736666 V(r_1,...,r_N) = 511.02736666 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.31354648e+01 -2.23326326e+01 -5.61108657e+01 | -4.31354648e+01 -2.23326326e+01 -5.61108657e+01 1 3.66590602e+01 1.35265095e+01 5.76970944e+01 | 3.66590602e+01 1.35265095e+01 5.76970944e+01 2 1.71502122e+00 1.92480476e+00 -5.98172816e+00 | 1.71502122e+00 1.92480476e+00 -5.98172816e+00 3 -3.95853801e+00 -3.86515745e+00 -3.06092844e+01 | -3.95853801e+00 -3.86515745e+00 -3.06092844e+01 4 -3.75299454e+01 -2.34265269e+01 -3.83126300e+01 | -3.75299454e+01 -2.34265269e+01 -3.83126300e+01 5 3.39791083e+01 2.34491961e+01 3.69338827e+01 | 3.39791083e+01 2.34491961e+01 3.69338827e+01 6 -6.62345606e+00 -7.66279330e+00 -4.11486633e+00 | -6.62345606e+00 -7.66279330e+00 -4.11486633e+00 7 -9.40521317e+01 8.64464451e+01 -1.06350290e+02 | -9.40521317e+01 8.64464451e+01 -1.06350290e+02 8 -1.07630811e+02 -8.49782397e+01 -1.75214564e+02 | -1.07630811e+02 -8.49782397e+01 -1.75214564e+02 9 9.59570102e+01 6.48707410e+01 1.84008757e+02 | 9.59570102e+01 6.48707410e+01 1.84008757e+02 10 -6.65440027e+00 4.39857069e+00 -1.28048606e+01 | -6.65440027e+00 4.39857069e+00 -1.28048606e+01 11 1.72664114e+01 1.58160286e+01 3.44554319e+00 | 1.72664114e+01 1.58160286e+01 3.44554319e+00 12 -6.65628751e+00 -1.04083719e+01 -1.17500078e+01 | -6.65628751e+00 -1.04083719e+01 -1.17500078e+01 13 1.28996288e+02 -6.23587134e+01 -1.29330609e+02 | 1.28996288e+02 -6.23587134e+01 -1.29330609e+02 14 -7.28947829e-01 -3.10998316e-01 -5.44299234e+00 | -7.28947829e-01 -3.10998316e-01 -5.44299234e+00 15 1.96290873e+00 -1.25462625e-01 4.45370865e+00 | 1.96290873e+00 -1.25462625e-01 4.45370865e+00 16 -8.94839307e+00 -1.52036485e+01 -6.99991262e+00 | -8.94839307e+00 -1.52036485e+01 -6.99991262e+00 17 -1.21288870e+01 -6.25122119e+00 2.30860527e+01 | -1.21288870e+01 -6.25122119e+00 2.30860527e+01 18 2.03237479e+01 2.00733140e+01 -1.65325174e+01 | 2.03237479e+01 2.00733140e+01 -1.65325174e+01 19 -7.21564956e+01 5.63808523e+01 -4.69393834e+01 | -7.21564956e+01 5.63808523e+01 -4.69393834e+01 20 -4.04187231e+01 -4.82627706e+01 4.70262866e+00 | -4.04187231e+01 -4.82627706e+01 4.70262866e+00 21 4.70179608e+01 6.93001450e+01 8.24213359e+00 | 4.70179608e+01 6.93001450e+01 8.24213359e+00 22 3.30103079e+00 -1.08684230e+02 -1.23083707e+02 | 3.30103079e+00 -1.08684230e+02 -1.23083707e+02 23 -3.09951073e+00 1.09491173e+02 1.22235815e+02 | -3.09951073e+00 1.09491173e+02 1.22235815e+02 24 -2.24182907e+01 -5.19658625e+01 -4.24630188e+01 | -2.24182907e+01 -5.19658625e+01 -4.24630188e+01 25 1.80720433e+01 5.44410340e+01 3.71699685e+01 | 1.80720433e+01 5.44410340e+01 3.71699685e+01 26 -4.95149418e+00 -3.51526633e-01 -3.22648591e+00 | -4.95149418e+00 -3.51526633e-01 -3.22648591e+00 27 4.64396498e+00 2.55406838e-01 3.46461476e+00 | 4.64396498e+00 2.55406838e-01 3.46461476e+00 28 -3.33738448e+00 -1.09612007e+01 -1.15704607e+01 | -3.33738448e+00 -1.09612007e+01 -1.15704607e+01 29 1.34910156e+01 4.65713372e+00 1.32385037e+01 | 1.34910156e+01 4.65713372e+00 1.32385037e+01 30 5.89991933e+01 -6.23378514e+01 2.80883440e+01 | 5.89991933e+01 -6.23378514e+01 2.80883440e+01 31 8.02780983e+00 1.28301478e+01 1.38242811e+01 | 8.02780983e+00 1.28301478e+01 1.38242811e+01 32 -1.45691070e+01 -8.90010251e+00 -1.66099094e+01 | -1.45691070e+01 -8.90010251e+00 -1.66099094e+01 33 -2.21480499e+01 3.22421813e+01 -4.12724044e+01 | -2.21480499e+01 3.22421813e+01 -4.12724044e+01 34 1.05327271e+02 -8.37295542e+01 1.04351372e+02 | 1.05327271e+02 -8.37295542e+01 1.04351372e+02 35 -2.22839024e+00 -3.61076710e+01 4.49664655e+01 | -2.22839024e+00 -3.61076710e+01 4.49664655e+01 36 3.18269114e+01 -2.34388228e+01 5.42535334e+01 | 3.18269114e+01 -2.34388228e+01 5.42535334e+01 37 -8.68571332e+00 -1.86914215e+01 8.03701485e+00 | -8.68571332e+00 -1.86914215e+01 8.03701485e+00 38 -3.34112812e+01 -2.55085791e+01 -2.74046185e+01 | -3.34112812e+01 -2.55085791e+01 -2.74046185e+01 39 2.63436622e+01 2.12900592e+01 3.22997253e+01 | 2.63436622e+01 2.12900592e+01 3.22997253e+01 40 2.16359476e+00 -3.06103480e+00 6.54005951e+00 | 2.16359476e+00 -3.06103480e+00 6.54005951e+00 41 -1.21218167e+02 2.54885497e+02 -2.53444580e+02 | -1.21218167e+02 2.54885497e+02 -2.53444580e+02 42 -1.39423156e+02 2.11248988e+01 1.01971657e+02 | -1.39423156e+02 2.11248988e+01 1.01971657e+02 43 2.36421951e+01 4.51222823e+01 3.19322858e+01 | 2.36421951e+01 4.51222823e+01 3.19322858e+01 44 1.19645990e+02 -2.55470069e+02 2.55290545e+02 | 1.19645990e+02 -2.55470069e+02 2.55290545e+02 45 -5.48398646e-01 2.50196143e-01 -6.20999341e-01 | -5.48398646e-01 2.50196143e-01 -6.20999341e-01 46 -6.55857813e-01 -9.17459020e+00 -9.17062171e+00 | -6.55857813e-01 -9.17459020e+00 -9.17062171e+00 47 1.38401245e+01 2.70559950e+01 4.33341506e+00 | 1.38401245e+01 2.70559950e+01 4.33341506e+00 48 -6.74824232e+00 3.38542166e+00 7.05246329e+00 | -6.74824232e+00 3.38542166e+00 7.05246329e+00 49 -3.35758343e+01 -6.68112411e+00 1.44565733e+01 | -3.35758343e+01 -6.68112411e+00 1.44565733e+01 50 -6.68726440e+00 -4.41284507e+01 -5.75198886e+01 | -6.68726440e+00 -4.41284507e+01 -5.75198886e+01 51 3.88767785e+01 5.20018752e+01 3.47534337e+01 | 3.88767785e+01 5.20018752e+01 3.47534337e+01 52 -9.63950258e+00 4.62492922e+00 -1.03817678e+01 | -9.63950258e+00 4.62492922e+00 -1.03817678e+01 53 1.06704928e+01 2.24192823e+00 9.85454477e+00 | 1.06704928e+01 2.24192823e+00 9.85454477e+00 54 -1.42630767e+01 -8.06855994e+00 -5.32296567e+00 | -1.42630767e+01 -8.06855994e+00 -5.32296567e+00 55 1.20557138e+01 8.61129471e+00 9.47209935e+00 | 1.20557138e+01 8.61129471e+00 9.47209935e+00 56 5.31667020e+00 1.94583492e+01 -2.84233985e+01 | 5.31667020e+00 1.94583492e+01 -2.84233985e+01 57 6.44189338e+00 -3.41606990e+00 -5.34303500e+00 | 6.44189338e+00 -3.41606990e+00 -5.34303500e+00 58 -1.50071241e+00 1.00670658e+00 2.13154286e+00 | -1.50071241e+00 1.00670658e+00 2.13154286e+00 59 4.22577320e+00 2.56290278e+00 5.28695403e+00 | 4.22577320e+00 2.56290278e+00 5.28695403e+00 60 -2.39873575e+00 9.63939451e+00 6.20108492e+00 | -2.39873575e+00 9.63939451e+00 6.20108492e+00 61 -6.72064389e-01 4.20565910e-01 -4.07922122e-01 | -6.72064389e-01 4.20565910e-01 -4.07922122e-01 62 1.87615134e+00 3.03775296e+00 9.80170973e+00 | 1.87615134e+00 3.03775296e+00 9.80170973e+00 63 1.36917450e-01 -9.60474433e-01 -8.17513068e-01 | 1.36917450e-01 -9.60474433e-01 -8.17513068e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [36, 16, 58, 31, 40, 32, 55, 48, 30, 26, 51, 56, 43, 59, 38, 34, 1, 28, 27, 23, 62, 46, 24, 19, 22, 37, 9, 18, 17, 45, 8, 3, 5, 57, 15, 60, 0, 25, 14, 54, 4, 44, 50, 12, 41, 29, 21, 63, 7, 52, 42, 10, 49, 61, 39, 6, 11, 33, 2, 13, 35, 53, 20, 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)) = -37.2507323721 V(r_1,...,r_N) = -37.2507323721 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 -3.80913870e+00 -4.88961682e+00 -4.41243471e+00 | -3.80913870e+00 -4.88961682e+00 -4.41243471e+00 1 1.38278268e+01 -6.67711227e+00 -6.65033748e-01 | 1.38278268e+01 -6.67711227e+00 -6.65033748e-01 2 8.13038106e-01 6.26448730e-01 -4.05011407e-01 | 8.13038106e-01 6.26448730e-01 -4.05011407e-01 3 -8.93708239e+00 1.21349331e+00 -4.17462426e+00 | -8.93708239e+00 1.21349331e+00 -4.17462426e+00 4 -6.42938897e+00 -6.31994852e+00 -5.32770738e+00 | -6.42938897e+00 -6.31994852e+00 -5.32770738e+00 5 3.85519448e-01 1.29465810e+01 -4.70470148e+00 | 3.85519448e-01 1.29465810e+01 -4.70470148e+00 6 -9.86753302e+00 1.17270012e+01 6.42624622e+00 | -9.86753302e+00 1.17270012e+01 6.42624622e+00 7 -1.18418288e+00 -1.01365575e+01 2.35412007e+00 | -1.18418288e+00 -1.01365575e+01 2.35412007e+00 8 -9.72319443e-01 -1.07504208e+00 -6.59412906e-02 | -9.72319443e-01 -1.07504208e+00 -6.59412906e-02 9 -1.04486417e+01 -7.65452308e+00 5.64478617e+00 | -1.04486417e+01 -7.65452308e+00 5.64478617e+00 10 1.12382604e+01 8.53327707e+00 -5.25888662e+00 | 1.12382604e+01 8.53327707e+00 -5.25888662e+00 11 3.34526787e-01 -1.25061607e-01 4.19098193e-01 | 3.34526787e-01 -1.25061607e-01 4.19098193e-01 12 -1.37377277e+00 -2.30168522e+00 -3.26091483e+00 | -1.37377277e+00 -2.30168522e+00 -3.26091483e+00 13 1.41859581e+00 2.31679394e+00 2.61319464e+00 | 1.41859581e+00 2.31679394e+00 2.61319464e+00 14 6.14853258e+00 -5.38100963e+00 -6.77938188e+00 | 6.14853258e+00 -5.38100963e+00 -6.77938188e+00 15 3.98058422e+00 -1.21622212e+00 5.59490147e+00 | 3.98058422e+00 -1.21622212e+00 5.59490147e+00 16 -3.47360105e+01 -5.18839092e+01 -1.14393415e+01 | -3.47360105e+01 -5.18839092e+01 -1.14393415e+01 17 3.42121081e+01 4.99031418e+01 1.23713566e+01 | 3.42121081e+01 4.99031418e+01 1.23713566e+01 18 -5.07435114e+00 -5.18337090e+00 -3.06367752e+00 | -5.07435114e+00 -5.18337090e+00 -3.06367752e+00 19 1.13475021e+00 1.31250363e+01 -5.12087170e+00 | 1.13475021e+00 1.31250363e+01 -5.12087170e+00 20 2.98183966e-01 7.53707913e+00 -4.92048067e+00 | 2.98183966e-01 7.53707913e+00 -4.92048067e+00 21 3.20412027e+00 8.54738924e-01 1.02021120e+00 | 3.20412027e+00 8.54738924e-01 1.02021120e+00 22 -2.92044602e-01 -6.53425776e-01 -4.27844863e-01 | -2.92044602e-01 -6.53425776e-01 -4.27844863e-01 23 5.94701435e-01 1.21513854e+00 -6.25182446e-01 | 5.94701435e-01 1.21513854e+00 -6.25182446e-01 24 -1.75261070e+00 -4.18442560e+00 -3.40843261e+00 | -1.75261070e+00 -4.18442560e+00 -3.40843261e+00 25 6.00652585e+00 -6.45036511e+00 -7.27032307e-01 | 6.00652585e+00 -6.45036511e+00 -7.27032307e-01 26 2.80446408e+00 2.10698586e+00 -1.15724643e+00 | 2.80446408e+00 2.10698586e+00 -1.15724643e+00 27 -8.36223959e-01 -7.31483318e-01 1.69024395e-01 | -8.36223959e-01 -7.31483318e-01 1.69024395e-01 28 1.87243748e+00 7.80976748e-01 -1.64725357e-01 | 1.87243748e+00 7.80976748e-01 -1.64725357e-01 29 2.07424038e+00 -1.45846016e+00 -7.79787461e-01 | 2.07424038e+00 -1.45846016e+00 -7.79787461e-01 30 -4.57088555e+00 1.04526420e+00 1.13699627e+01 | -4.57088555e+00 1.04526420e+00 1.13699627e+01 31 1.11011005e+00 2.82909399e+00 1.34748194e+00 | 1.11011005e+00 2.82909399e+00 1.34748194e+00 32 -2.62482381e+01 -1.09480336e+01 -2.79271593e+01 | -2.62482381e+01 -1.09480336e+01 -2.79271593e+01 33 2.38715297e+01 1.02136800e+01 2.80900468e+01 | 2.38715297e+01 1.02136800e+01 2.80900468e+01 34 5.03962529e-01 -2.45187183e+00 -2.09354758e+00 | 5.03962529e-01 -2.45187183e+00 -2.09354758e+00 35 7.82068857e-01 3.85672783e+00 9.87836342e-01 | 7.82068857e-01 3.85672783e+00 9.87836342e-01 36 3.54075497e-01 -1.91265187e-01 1.00846484e-01 | 3.54075497e-01 -1.91265187e-01 1.00846484e-01 37 -6.27048310e-01 -9.49204648e-01 3.09459039e-01 | -6.27048310e-01 -9.49204648e-01 3.09459039e-01 38 -1.60870447e+00 -9.01160499e-01 -1.39096049e+00 | -1.60870447e+00 -9.01160499e-01 -1.39096049e+00 39 -1.97495096e+00 -9.55967525e+00 8.40137297e+00 | -1.97495096e+00 -9.55967525e+00 8.40137297e+00 40 6.41353450e+00 -5.41385618e+00 9.48053797e+00 | 6.41353450e+00 -5.41385618e+00 9.48053797e+00 41 -3.29658819e+00 -3.99225085e+00 6.47232380e+00 | -3.29658819e+00 -3.99225085e+00 6.47232380e+00 42 6.72968415e-01 8.30645107e+00 -9.39934285e+00 | 6.72968415e-01 8.30645107e+00 -9.39934285e+00 43 2.96134563e-01 3.80532751e-01 -1.91000117e-01 | 2.96134563e-01 3.80532751e-01 -1.91000117e-01 44 -1.36736553e+00 -6.82545396e+00 9.63457002e-01 | -1.36736553e+00 -6.82545396e+00 9.63457002e-01 45 2.20276421e+00 2.98872677e+00 2.19534725e+00 | 2.20276421e+00 2.98872677e+00 2.19534725e+00 46 -1.14566937e+01 -2.11038693e+00 -7.30351193e+00 | -1.14566937e+01 -2.11038693e+00 -7.30351193e+00 47 9.66315275e+00 -1.17094475e+00 7.51835805e+00 | 9.66315275e+00 -1.17094475e+00 7.51835805e+00 48 -8.52349544e+00 -1.08416172e+00 -1.13984380e+00 | -8.52349544e+00 -1.08416172e+00 -1.13984380e+00 49 -1.93676648e+00 4.67806558e+00 -2.51147661e+00 | -1.93676648e+00 4.67806558e+00 -2.51147661e+00 50 -2.61402773e-01 -1.48475551e-01 4.04571517e-01 | -2.61402773e-01 -1.48475551e-01 4.04571517e-01 51 -2.53449837e-01 6.84205644e-01 -9.39347462e-01 | -2.53449837e-01 6.84205644e-01 -9.39347462e-01 52 -1.60100853e+00 -3.14509344e+00 -1.40188974e+01 | -1.60100853e+00 -3.14509344e+00 -1.40188974e+01 53 1.16395892e+01 1.21965605e+01 1.45327466e+01 | 1.16395892e+01 1.21965605e+01 1.45327466e+01 54 -7.33191538e+00 -4.20452965e+00 -5.15181342e+00 | -7.33191538e+00 -4.20452965e+00 -5.15181342e+00 55 7.53171693e+00 4.00603694e+00 4.87407401e+00 | 7.53171693e+00 4.00603694e+00 4.87407401e+00 56 -1.48523663e-02 2.04366887e+00 4.69993366e+00 | -1.48523663e-02 2.04366887e+00 4.69993366e+00 57 7.36316726e-01 -2.90628464e+00 1.97765049e-01 | 7.36316726e-01 -2.90628464e+00 1.97765049e-01 58 6.13213364e-01 1.59530101e+00 -1.62347913e+00 | 6.13213364e-01 1.59530101e+00 -1.62347913e+00 59 -7.26164954e-01 -8.19042773e-01 -8.39307646e-02 | -7.26164954e-01 -8.19042773e-01 -8.39307646e-02 60 -5.68595437e+00 -6.79743353e+00 -3.00433051e+00 | -5.68595437e+00 -6.79743353e+00 -3.00433051e+00 61 8.07540268e+00 1.14461877e+01 1.86160045e+00 | 8.07540268e+00 1.14461877e+01 1.86160045e+00 62 -3.85324721e+00 -1.49511767e-01 1.85343173e+00 | -3.85324721e+00 -1.49511767e-01 1.85343173e+00 63 2.23707700e+00 9.33660401e-01 1.39380957e+00 | 2.23707700e+00 9.33660401e-01 1.39380957e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Au (Configuration in file "config-Au.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [46, 43, 29, 41, 40, 59, 45, 55, 19, 56, 52, 38, 23, 20, 50, 21, 48, 22, 28, 8, 13, 15, 17, 12, 36, 47, 53, 37, 18, 2, 61, 34, 44, 57, 31, 58, 24, 27, 11, 63, 4, 3, 51, 1, 32, 6, 0, 25, 16, 60, 14, 42, 10, 26, 62, 7, 9, 33, 35, 5, 49, 30, 54, 39] 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)) = 931.550156382 V(r_1,...,r_N) = 931.550156382 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 3.18598224e-01 1.60073158e-01 3.35439145e-01 | 3.18598224e-01 1.60073158e-01 3.35439145e-01 1 1.35461893e+00 -1.77227960e+01 -1.24061498e+01 | 1.35461893e+00 -1.77227960e+01 -1.24061498e+01 2 -1.39158527e+02 -1.08932328e+02 -1.22859569e+02 | -1.39158527e+02 -1.08932328e+02 -1.22859569e+02 3 1.42233789e+02 9.86539867e+01 8.46883160e+01 | 1.42233789e+02 9.86539867e+01 8.46883160e+01 4 -7.35957878e-01 -1.91412204e+01 5.69747312e+00 | -7.35957878e-01 -1.91412204e+01 5.69747312e+00 5 5.20485154e+00 2.63669156e+00 -6.13057772e+00 | 5.20485154e+00 2.63669156e+00 -6.13057772e+00 6 -2.26429228e+01 9.58505130e+00 5.12953804e+00 | -2.26429228e+01 9.58505130e+00 5.12953804e+00 7 8.50587665e+01 -5.75394626e+00 -5.14834742e+01 | 8.50587665e+01 -5.75394626e+00 -5.14834742e+01 8 1.32623392e-01 1.16399824e+00 1.05089107e+00 | 1.32623392e-01 1.16399824e+00 1.05089107e+00 9 -4.87117884e+01 -1.07782803e+01 4.88751726e+01 | -4.87117884e+01 -1.07782803e+01 4.88751726e+01 10 4.08865120e+01 1.96448805e+01 -6.11593513e+01 | 4.08865120e+01 1.96448805e+01 -6.11593513e+01 11 3.41508718e+00 -3.92768912e-01 -2.91249251e+00 | 3.41508718e+00 -3.92768912e-01 -2.91249251e+00 12 -1.17994387e+01 -5.10221915e+01 -2.82783346e+01 | -1.17994387e+01 -5.10221915e+01 -2.82783346e+01 13 1.24412435e+02 -6.79579219e+02 -5.76889301e+02 | 1.24412435e+02 -6.79579219e+02 -5.76889301e+02 14 -1.17749686e+01 -1.53785657e+01 -7.86553297e+00 | -1.17749686e+01 -1.53785657e+01 -7.86553297e+00 15 -1.52598063e+01 -3.76092495e+01 1.82647780e+01 | -1.52598063e+01 -3.76092495e+01 1.82647780e+01 16 1.27966027e+00 4.29867562e-01 1.01726230e+00 | 1.27966027e+00 4.29867562e-01 1.01726230e+00 17 -2.08199602e+02 -1.31443695e+02 1.78746033e+02 | -2.08199602e+02 -1.31443695e+02 1.78746033e+02 18 2.12215730e+02 1.23410562e+02 -1.87888395e+02 | 2.12215730e+02 1.23410562e+02 -1.87888395e+02 19 -5.01112470e-01 -1.29446956e+00 4.75402198e-01 | -5.01112470e-01 -1.29446956e+00 4.75402198e-01 20 3.62110518e-01 2.15434452e+01 1.91922140e+01 | 3.62110518e-01 2.15434452e+01 1.91922140e+01 21 4.28022033e+01 -3.67178495e+02 -5.58855235e+02 | 4.28022033e+01 -3.67178495e+02 -5.58855235e+02 22 -5.19539721e+00 7.49167015e+00 8.16689414e+00 | -5.19539721e+00 7.49167015e+00 8.16689414e+00 23 -1.41493873e+00 3.60626163e+00 -4.14685292e-02 | -1.41493873e+00 3.60626163e+00 -4.14685292e-02 24 -2.63673031e+00 1.97457294e-01 -5.28003155e+00 | -2.63673031e+00 1.97457294e-01 -5.28003155e+00 25 -2.32341204e+01 -3.77860826e+01 3.38673280e+01 | -2.32341204e+01 -3.77860826e+01 3.38673280e+01 26 2.63460645e+01 3.99875108e+01 -3.21237456e+01 | 2.63460645e+01 3.99875108e+01 -3.21237456e+01 27 6.62671576e-01 2.36272761e-01 4.71924293e-01 | 6.62671576e-01 2.36272761e-01 4.71924293e-01 28 2.40898994e+01 2.72190847e+01 -3.46463121e+01 | 2.40898994e+01 2.72190847e+01 -3.46463121e+01 29 1.92460195e+01 9.10169325e+00 8.11393742e+00 | 1.92460195e+01 9.10169325e+00 8.11393742e+00 30 4.23483124e+01 2.59104854e+01 -2.74477515e+01 | 4.23483124e+01 2.59104854e+01 -2.74477515e+01 31 8.69217413e+00 1.31427351e+01 1.69750280e+00 | 8.69217413e+00 1.31427351e+01 1.69750280e+00 32 -8.59125647e+01 -4.37545445e+01 -3.88365462e+01 | -8.59125647e+01 -4.37545445e+01 -3.88365462e+01 33 6.30596439e+01 2.28452174e+01 4.34057952e+01 | 6.30596439e+01 2.28452174e+01 4.34057952e+01 34 1.45464195e+01 2.10852235e+01 -1.28063463e+01 | 1.45464195e+01 2.10852235e+01 -1.28063463e+01 35 -1.50644168e+01 -2.10588571e+01 -1.77821611e+01 | -1.50644168e+01 -2.10588571e+01 -1.77821611e+01 36 -8.02811594e+01 -6.98098387e+01 -6.47725008e+01 | -8.02811594e+01 -6.98098387e+01 -6.47725008e+01 37 7.77148307e+01 6.36280799e+01 6.99096858e+01 | 7.77148307e+01 6.36280799e+01 6.99096858e+01 38 -2.13239449e+01 -2.38635159e+01 -1.11693518e+01 | -2.13239449e+01 -2.38635159e+01 -1.11693518e+01 39 9.20592655e+00 1.94001736e+01 2.23476323e+01 | 9.20592655e+00 1.94001736e+01 2.23476323e+01 40 3.08272669e+00 -4.63840154e+00 6.26426036e+00 | 3.08272669e+00 -4.63840154e+00 6.26426036e+00 41 -3.25524051e+01 2.48672149e+01 -6.28277622e+01 | -3.25524051e+01 2.48672149e+01 -6.28277622e+01 42 -1.06737350e+02 6.93592446e+02 5.98256242e+02 | -1.06737350e+02 6.93592446e+02 5.98256242e+02 43 2.43080801e+00 2.63424870e+01 1.72570171e+01 | 2.43080801e+00 2.63424870e+01 1.72570171e+01 44 -1.24024966e+02 -8.20393839e+00 -7.76183128e+01 | -1.24024966e+02 -8.20393839e+00 -7.76183128e+01 45 1.70489297e+02 -2.90063524e+01 1.30302141e+02 | 1.70489297e+02 -2.90063524e+01 1.30302141e+02 46 2.43836048e+01 -7.08077913e+00 2.26123816e+01 | 2.43836048e+01 -7.08077913e+00 2.26123816e+01 47 -8.00281612e+01 -6.26669460e+01 4.79247109e+01 | -8.00281612e+01 -6.26669460e+01 4.79247109e+01 48 -8.06360458e+01 1.79773617e+01 6.15591201e+01 | -8.06360458e+01 1.79773617e+01 6.15591201e+01 49 -7.74609852e+00 5.43142126e+00 -4.44792621e+00 | -7.74609852e+00 5.43142126e+00 -4.44792621e+00 50 -9.62565220e+01 3.32863719e+02 5.80976590e+02 | -9.62565220e+01 3.32863719e+02 5.80976590e+02 51 -1.48711261e+02 1.91045865e+02 -5.85768541e+01 | -1.48711261e+02 1.91045865e+02 -5.85768541e+01 52 5.76210694e-01 4.08901628e+01 1.68263393e+00 | 5.76210694e-01 4.08901628e+01 1.68263393e+00 53 -3.06167139e+01 -2.64569550e+01 4.80276140e+01 | -3.06167139e+01 -2.64569550e+01 4.80276140e+01 54 -1.39974711e+01 -4.72314067e+01 -2.18895459e+01 | -1.39974711e+01 -4.72314067e+01 -2.18895459e+01 55 1.25456848e+01 4.88163273e+01 2.38201351e+01 | 1.25456848e+01 4.88163273e+01 2.38201351e+01 56 -1.24777351e+01 6.73840443e-01 6.64701523e+00 | -1.24777351e+01 6.73840443e-01 6.64701523e+00 57 1.58002402e+00 6.65899676e+00 6.11600386e+00 | 1.58002402e+00 6.65899676e+00 6.11600386e+00 58 -8.56054255e+01 -6.16876164e+01 -8.71997658e+01 | -8.56054255e+01 -6.16876164e+01 -8.71997658e+01 59 8.87220532e+01 6.14861793e+01 9.50885095e+01 | 8.87220532e+01 6.14861793e+01 9.50885095e+01 60 8.05886478e+01 5.92723117e+01 -3.78034350e+01 | 8.05886478e+01 5.92723117e+01 -3.78034350e+01 61 7.31238493e+00 3.37589659e+00 -4.64770926e-01 | 7.31238493e+00 3.37589659e+00 -4.64770926e-01 62 1.73962907e+02 -1.56827454e+02 1.18351743e+01 | 1.73962907e+02 -1.56827454e+02 1.18351743e+01 63 1.97425558e+00 1.92526145e+00 2.64023363e+00 | 1.97425558e+00 1.92526145e+00 2.64023363e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [9, 6, 36, 24, 49, 27, 1, 55, 21, 0, 31, 52, 58, 53, 46, 38, 35, 61, 32, 39, 50, 8, 44, 60, 3, 37, 57, 5, 54, 33, 62, 10, 18, 29, 51, 16, 2, 25, 15, 19, 63, 47, 59, 48, 22, 56, 14, 41, 43, 4, 20, 34, 11, 13, 28, 7, 45, 26, 12, 42, 23, 17, 30, 40] 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)) = 96.3538327171 V(r_1,...,r_N) = 96.3538327171 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 -2.03192549e+01 -2.75459177e+01 -5.35957761e+00 | -2.03192549e+01 -2.75459177e+01 -5.35957761e+00 1 -2.39774321e+01 -6.55124158e+00 3.55538344e+01 | -2.39774321e+01 -6.55124158e+00 3.55538344e+01 2 4.52345486e+01 3.35092845e+01 -3.09810109e+01 | 4.52345486e+01 3.35092845e+01 -3.09810109e+01 3 -4.20425800e+01 -2.15075427e+01 4.30291497e+01 | -4.20425800e+01 -2.15075427e+01 4.30291497e+01 4 -7.12548694e-01 5.63542806e-01 1.31585404e-01 | -7.12548694e-01 5.63542806e-01 1.31585404e-01 5 -4.56832295e+00 2.13857818e+00 -6.41510356e+00 | -4.56832295e+00 2.13857818e+00 -6.41510356e+00 6 1.11016904e-02 6.19377210e-01 1.67252968e+00 | 1.11016904e-02 6.19377210e-01 1.67252968e+00 7 -7.77028250e+00 6.20613375e-01 -5.25487051e+00 | -7.77028250e+00 6.20613375e-01 -5.25487051e+00 8 -2.08528658e+01 -2.27472730e+01 -1.22174354e+00 | -2.08528658e+01 -2.27472730e+01 -1.22174354e+00 9 2.16909229e+01 2.34482114e+01 1.54082344e+00 | 2.16909229e+01 2.34482114e+01 1.54082344e+00 10 -3.36514174e-01 5.37538752e-01 9.09754630e-01 | -3.36514174e-01 5.37538752e-01 9.09754630e-01 11 -7.06742538e-01 -3.47269927e-02 2.55804746e-01 | -7.06742538e-01 -3.47269927e-02 2.55804746e-01 12 -5.29137307e-01 4.61492012e-01 -1.69514229e-01 | -5.29137307e-01 4.61492012e-01 -1.69514229e-01 13 1.15383272e+01 -1.67487399e+01 -1.78502734e+01 | 1.15383272e+01 -1.67487399e+01 -1.78502734e+01 14 -4.01096513e+01 -3.16537375e+01 -6.47423216e+01 | -4.01096513e+01 -3.16537375e+01 -6.47423216e+01 15 3.80818333e+01 2.99528893e+01 6.16219116e+01 | 3.80818333e+01 2.99528893e+01 6.16219116e+01 16 8.26525640e-01 4.15542039e-01 1.32128999e+00 | 8.26525640e-01 4.15542039e-01 1.32128999e+00 17 3.12758900e-01 3.33145606e-01 -2.20118434e+00 | 3.12758900e-01 3.33145606e-01 -2.20118434e+00 18 -2.41837599e+01 -5.61965016e+00 -6.00508325e+00 | -2.41837599e+01 -5.61965016e+00 -6.00508325e+00 19 1.02257774e+01 1.68252270e+01 -1.27046142e+01 | 1.02257774e+01 1.68252270e+01 -1.27046142e+01 20 1.99890002e+00 -1.38120613e-01 -2.19153631e+00 | 1.99890002e+00 -1.38120613e-01 -2.19153631e+00 21 -7.14097106e+00 1.15928078e+01 -1.12316979e+01 | -7.14097106e+00 1.15928078e+01 -1.12316979e+01 22 -9.45916386e-01 1.03262873e+00 1.68842708e+00 | -9.45916386e-01 1.03262873e+00 1.68842708e+00 23 -8.71130472e-02 -1.60352319e+00 1.14952277e-01 | -8.71130472e-02 -1.60352319e+00 1.14952277e-01 24 4.22943725e+01 2.12380311e+01 -4.24199379e+01 | 4.22943725e+01 2.12380311e+01 -4.24199379e+01 25 1.24553977e+01 -9.66799933e+00 -5.77967747e+00 | 1.24553977e+01 -9.66799933e+00 -5.77967747e+00 26 -3.22364726e+00 -8.67380672e+00 -7.32519330e+00 | -3.22364726e+00 -8.67380672e+00 -7.32519330e+00 27 2.86395036e+00 8.18153565e+00 7.90649672e+00 | 2.86395036e+00 8.18153565e+00 7.90649672e+00 28 -8.55267500e+01 -1.71254642e+02 -2.34111230e+01 | -8.55267500e+01 -1.71254642e+02 -2.34111230e+01 29 8.58874913e+01 1.70209520e+02 2.15537605e+01 | 8.58874913e+01 1.70209520e+02 2.15537605e+01 30 2.02273375e+00 -1.84003568e+00 2.50295405e+01 | 2.02273375e+00 -1.84003568e+00 2.50295405e+01 31 -2.74092038e+00 6.61855278e+00 -6.06502199e+00 | -2.74092038e+00 6.61855278e+00 -6.06502199e+00 32 -9.62703188e-02 -1.16004567e-01 -5.32763276e-01 | -9.62703188e-02 -1.16004567e-01 -5.32763276e-01 33 3.53951642e+01 -1.96429492e+01 -1.06339335e+02 | 3.53951642e+01 -1.96429492e+01 -1.06339335e+02 34 -2.88860317e+01 -1.89633008e+01 -1.24333277e+01 | -2.88860317e+01 -1.89633008e+01 -1.24333277e+01 35 4.26149733e+01 -8.24099992e+00 1.42120245e+01 | 4.26149733e+01 -8.24099992e+00 1.42120245e+01 36 -1.39010383e+01 -1.28366970e+01 -2.88551477e+00 | -1.39010383e+01 -1.28366970e+01 -2.88551477e+00 37 1.36295078e+01 1.34629182e+01 2.01800158e+00 | 1.36295078e+01 1.34629182e+01 2.01800158e+00 38 -3.54070579e+01 2.00009787e+01 1.07258856e+02 | -3.54070579e+01 2.00009787e+01 1.07258856e+02 39 6.20349761e-01 -3.53936499e-01 -1.29027215e+00 | 6.20349761e-01 -3.53936499e-01 -1.29027215e+00 40 -4.52926820e+01 -2.84513982e+01 -4.54354173e+01 | -4.52926820e+01 -2.84513982e+01 -4.54354173e+01 41 4.61294985e+01 2.67436716e+01 4.81987604e+01 | 4.61294985e+01 2.67436716e+01 4.81987604e+01 42 -9.07470780e+00 1.62289567e+01 1.98587561e+01 | -9.07470780e+00 1.62289567e+01 1.98587561e+01 43 4.44667722e-01 -1.45109812e-01 1.88375375e-01 | 4.44667722e-01 -1.45109812e-01 1.88375375e-01 44 1.37697661e-01 -2.55756322e+00 -4.59255462e+00 | 1.37697661e-01 -2.55756322e+00 -4.59255462e+00 45 4.06350222e+00 2.01776451e+00 5.90841634e+00 | 4.06350222e+00 2.01776451e+00 5.90841634e+00 46 5.01106237e+00 -1.99371600e+00 4.90432439e+00 | 5.01106237e+00 -1.99371600e+00 4.90432439e+00 47 -2.65059355e+00 -4.68437352e-01 2.20664178e+00 | -2.65059355e+00 -4.68437352e-01 2.20664178e+00 48 5.94587846e-01 6.21237514e-01 3.68706554e-01 | 5.94587846e-01 6.21237514e-01 3.68706554e-01 49 -1.58741953e+01 -7.60716895e-01 6.30943584e+00 | -1.58741953e+01 -7.60716895e-01 6.30943584e+00 50 2.29024416e+01 -7.11064339e+00 -1.89433998e+01 | 2.29024416e+01 -7.11064339e+00 -1.89433998e+01 51 1.21029687e+00 2.43443783e+00 9.65112583e-01 | 1.21029687e+00 2.43443783e+00 9.65112583e-01 52 -1.30326531e+01 2.74592357e+01 5.30496663e+00 | -1.30326531e+01 2.74592357e+01 5.30496663e+00 53 -2.38484956e-01 -2.52268282e-02 -2.90533176e-01 | -2.38484956e-01 -2.52268282e-02 -2.90533176e-01 54 -1.10178524e+01 3.16084235e+00 8.91786507e+00 | -1.10178524e+01 3.16084235e+00 8.91786507e+00 55 2.48135271e+00 1.59810579e+00 1.27574121e+00 | 2.48135271e+00 1.59810579e+00 1.27574121e+00 56 6.42543303e+00 -1.03363392e+01 8.53456742e+00 | 6.42543303e+00 -1.03363392e+01 8.53456742e+00 57 1.22670453e+01 -1.94149737e+01 -1.28054316e+01 | 1.22670453e+01 -1.94149737e+01 -1.28054316e+01 58 1.99978109e+00 -5.87101288e+00 7.66820739e+00 | 1.99978109e+00 -5.87101288e+00 7.66820739e+00 59 -1.06672917e+00 -8.58855719e-01 -2.10811812e-01 | -1.06672917e+00 -8.58855719e-01 -2.10811812e-01 60 3.65947382e+00 6.29324559e-01 -1.05056673e+00 | 3.65947382e+00 6.29324559e-01 -1.05056673e+00 61 -1.07991285e+00 -7.65656879e-01 -9.24326451e-01 | -1.07991285e+00 -7.65656879e-01 -9.24326451e-01 62 -1.31501418e+01 2.07370514e+01 1.19876884e+01 | -1.31501418e+01 2.07370514e+01 1.19876884e+01 63 1.51128413e+00 1.10745163e+00 6.47430755e-01 | 1.51128413e+00 1.10745163e+00 6.47430755e-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 = [40, 62, 32, 5, 16, 3, 20, 42, 23, 45, 12, 52, 10, 19, 24, 53, 4, 22, 47, 13, 6, 58, 17, 8, 14, 29, 49, 36, 56, 25, 39, 38, 2, 54, 61, 41, 27, 57, 31, 30, 0, 35, 7, 60, 59, 9, 51, 18, 50, 26, 48, 46, 11, 15, 33, 63, 28, 37, 21, 44, 43, 34, 1, 55] 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)) = 74.2523564767 V(r_1,...,r_N) = 74.2523564767 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 -5.99729667e+00 -6.56694199e+00 -1.79636034e+00 | -5.99729667e+00 -6.56694199e+00 -1.79636034e+00 1 4.01585076e+00 5.12106803e+00 5.00118535e+00 | 4.01585076e+00 5.12106803e+00 5.00118535e+00 2 2.31169839e+00 1.58342422e+00 -1.84935136e+00 | 2.31169839e+00 1.58342422e+00 -1.84935136e+00 3 -2.00805875e-01 1.95549868e-01 1.14323613e+00 | -2.00805875e-01 1.95549868e-01 1.14323613e+00 4 4.18041863e-01 1.05754385e+00 -4.12622987e-01 | 4.18041863e-01 1.05754385e+00 -4.12622987e-01 5 -2.32257810e+01 1.48907371e+01 -1.04079097e+01 | -2.32257810e+01 1.48907371e+01 -1.04079097e+01 6 9.70832032e-01 -1.85456445e-01 -7.44476263e-02 | 9.70832032e-01 -1.85456445e-01 -7.44476263e-02 7 -6.73695926e+01 -5.30103876e+01 2.25981042e+01 | -6.73695926e+01 -5.30103876e+01 2.25981042e+01 8 1.69475189e-01 1.21257121e+00 1.29774081e+00 | 1.69475189e-01 1.21257121e+00 1.29774081e+00 9 -5.74918652e+00 -6.98743275e+00 6.67110663e+00 | -5.74918652e+00 -6.98743275e+00 6.67110663e+00 10 -6.77790666e+01 8.91432312e+00 -6.86197047e+01 | -6.77790666e+01 8.91432312e+00 -6.86197047e+01 11 7.59279079e+01 1.16464632e+00 5.83047154e+01 | 7.59279079e+01 1.16464632e+00 5.83047154e+01 12 6.43745256e-01 -4.00713322e+00 1.11545535e+00 | 6.43745256e-01 -4.00713322e+00 1.11545535e+00 13 -1.62453651e+00 9.54183906e-01 -4.22541208e-01 | -1.62453651e+00 9.54183906e-01 -4.22541208e-01 14 -1.44095653e+01 -8.89444533e+00 -1.16011640e+01 | -1.44095653e+01 -8.89444533e+00 -1.16011640e+01 15 -1.06758033e+02 6.09382386e+01 -9.52890139e+01 | -1.06758033e+02 6.09382386e+01 -9.52890139e+01 16 1.57616948e+00 4.10661505e-01 1.44452024e+00 | 1.57616948e+00 4.10661505e-01 1.44452024e+00 17 -1.70111953e+01 -1.49384265e+01 2.48383987e+01 | -1.70111953e+01 -1.49384265e+01 2.48383987e+01 18 1.43132502e+01 9.97158621e+00 -3.38376899e+01 | 1.43132502e+01 9.97158621e+00 -3.38376899e+01 19 -1.16822274e+01 1.26494881e+01 1.35540166e+00 | -1.16822274e+01 1.26494881e+01 1.35540166e+00 20 6.80112719e+01 4.99272296e+01 -1.89222229e+01 | 6.80112719e+01 4.99272296e+01 -1.89222229e+01 21 -7.95499246e-01 -7.13391974e+00 5.33453903e+00 | -7.95499246e-01 -7.13391974e+00 5.33453903e+00 22 1.65854169e+00 2.27729517e-02 9.37461149e-01 | 1.65854169e+00 2.27729517e-02 9.37461149e-01 23 4.55591618e-02 -1.92514990e+00 -7.24476424e-01 | 4.55591618e-02 -1.92514990e+00 -7.24476424e-01 24 -1.60801159e-02 9.21825650e-01 2.82912191e-01 | -1.60801159e-02 9.21825650e-01 2.82912191e-01 25 -8.19354702e-01 9.06224126e-01 -5.11877108e-01 | -8.19354702e-01 9.06224126e-01 -5.11877108e-01 26 2.16777746e-01 -6.32834849e-01 1.55858690e+00 | 2.16777746e-01 -6.32834849e-01 1.55858690e+00 27 -1.38356869e+00 -6.34300716e-01 -1.30951013e-01 | -1.38356869e+00 -6.34300716e-01 -1.30951013e-01 28 -7.09193981e+00 -1.29281351e+01 -4.38716871e+00 | -7.09193981e+00 -1.29281351e+01 -4.38716871e+00 29 2.84442426e+01 1.00691479e+01 -1.52607187e+01 | 2.84442426e+01 1.00691479e+01 -1.52607187e+01 30 1.32133686e+01 1.56218723e-01 -1.96654066e+00 | 1.32133686e+01 1.56218723e-01 -1.96654066e+00 31 1.37700503e+00 -6.88460399e-01 1.09013670e+00 | 1.37700503e+00 -6.88460399e-01 1.09013670e+00 32 -3.00206158e+00 -1.18135501e+00 -3.79647093e+00 | -3.00206158e+00 -1.18135501e+00 -3.79647093e+00 33 -1.73913402e+01 -1.37034901e+01 2.81312209e+00 | -1.73913402e+01 -1.37034901e+01 2.81312209e+00 34 1.78201348e+00 1.17899291e+01 -1.48343226e+01 | 1.78201348e+00 1.17899291e+01 -1.48343226e+01 35 7.70387696e+00 -2.37905736e+00 1.11377054e+00 | 7.70387696e+00 -2.37905736e+00 1.11377054e+00 36 8.28920812e+00 -7.99193519e+00 9.04397205e+00 | 8.28920812e+00 -7.99193519e+00 9.04397205e+00 37 -6.84135473e+00 -6.90720067e+00 5.42743592e+00 | -6.84135473e+00 -6.90720067e+00 5.42743592e+00 38 -7.63846022e-01 1.70645647e+00 7.72151004e-01 | -7.63846022e-01 1.70645647e+00 7.72151004e-01 39 -3.75484007e+00 -6.75259529e-01 3.83417532e+00 | -3.75484007e+00 -6.75259529e-01 3.83417532e+00 40 2.21997038e+01 -1.46486067e+01 9.27720207e+00 | 2.21997038e+01 -1.46486067e+01 9.27720207e+00 41 -8.56816584e-02 -6.80692701e-01 3.66932197e+00 | -8.56816584e-02 -6.80692701e-01 3.66932197e+00 42 1.17241276e+02 -4.96597359e+01 1.08370246e+02 | 1.17241276e+02 -4.96597359e+01 1.08370246e+02 43 4.88231610e+00 -4.12793353e+00 -1.37121656e+01 | 4.88231610e+00 -4.12793353e+00 -1.37121656e+01 44 -4.22279876e+01 -8.93445569e+01 -6.14312920e+01 | -4.22279876e+01 -8.93445569e+01 -6.14312920e+01 45 4.17221136e+01 8.98722255e+01 6.06906114e+01 | 4.17221136e+01 8.98722255e+01 6.06906114e+01 46 -1.84967570e+01 -1.73155953e+01 -1.94093231e+00 | -1.84967570e+01 -1.73155953e+01 -1.94093231e+00 47 2.41549414e+01 2.58204452e+01 -3.33846967e+00 | 2.41549414e+01 2.58204452e+01 -3.33846967e+00 48 -7.42996933e+01 -7.81147192e+01 -6.93800348e+01 | -7.42996933e+01 -7.81147192e+01 -6.93800348e+01 49 7.56041841e+01 7.82827805e+01 6.89120732e+01 | 7.56041841e+01 7.82827805e+01 6.89120732e+01 50 -4.91726503e-01 -7.15999253e-01 -2.59471193e-01 | -4.91726503e-01 -7.15999253e-01 -2.59471193e-01 51 -2.10904527e+01 2.04398271e+01 -4.46888402e+01 | -2.10904527e+01 2.04398271e+01 -4.46888402e+01 52 -1.29432590e+00 3.47599044e+00 2.49338976e+00 | -1.29432590e+00 3.47599044e+00 2.49338976e+00 53 1.08312525e-01 -2.18530227e-01 -9.46067530e-01 | 1.08312525e-01 -2.18530227e-01 -9.46067530e-01 54 -5.09462050e+00 -1.20940140e+00 -3.66428981e+00 | -5.09462050e+00 -1.20940140e+00 -3.66428981e+00 55 5.61422259e+00 7.00752790e-01 2.93960933e+00 | 5.61422259e+00 7.00752790e-01 2.93960933e+00 56 8.87606467e+00 8.21943440e+00 -4.92437802e+00 | 8.87606467e+00 8.21943440e+00 -4.92437802e+00 57 -6.78651862e+00 -1.87155464e+00 8.02093141e+00 | -6.78651862e+00 -1.87155464e+00 8.02093141e+00 58 -1.62270787e+01 4.61110917e+00 1.22833418e+01 | -1.62270787e+01 4.61110917e+00 1.22833418e+01 59 -4.68741546e-01 -3.54816262e-01 -2.36068260e-01 | -4.68741546e-01 -3.54816262e-01 -2.36068260e-01 60 -1.44811348e+01 -1.78535887e+01 4.48248660e+00 | -1.44811348e+01 -1.78535887e+01 4.48248660e+00 61 1.17908722e+01 2.32448527e+01 8.15159841e+00 | 1.17908722e+01 2.32448527e+01 8.15159841e+00 62 -1.89344263e+01 -3.86286245e+01 1.34211356e+01 | -1.89344263e+01 -3.86286245e+01 1.34211356e+01 63 4.03634739e+01 1.68844333e+01 3.06774897e+01 | 4.03634739e+01 1.68844333e+01 3.06774897e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [7, 57, 61, 40, 50, 8, 33, 0, 5, 60, 16, 31, 18, 30, 53, 24, 10, 62, 12, 26, 42, 36, 37, 27, 15, 63, 19, 23, 48, 35, 13, 11, 59, 6, 43, 29, 21, 22, 51, 46, 3, 45, 20, 34, 52, 41, 39, 54, 28, 55, 4, 38, 44, 14, 47, 49, 58, 1, 56, 32, 9, 2, 17, 25] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 526.785240967 V(r_1,...,r_N) = 526.785240967 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 1.32797402e+00 1.16934296e+00 1.08486195e+00 | 1.32797402e+00 1.16934296e+00 1.08486195e+00 1 -1.08550986e+01 2.42502127e+01 -2.09641713e+01 | -1.08550986e+01 2.42502127e+01 -2.09641713e+01 2 -2.43490328e+01 -1.51967821e+01 -1.16400821e+01 | -2.43490328e+01 -1.51967821e+01 -1.16400821e+01 3 2.78472326e+01 -5.88146222e+00 2.27393355e+01 | 2.78472326e+01 -5.88146222e+00 2.27393355e+01 4 3.11055546e+01 -3.51225063e+01 4.85698927e-01 | 3.11055546e+01 -3.51225063e+01 4.85698927e-01 5 -3.77664466e+02 2.20655014e+02 1.75269681e+01 | -3.77664466e+02 2.20655014e+02 1.75269681e+01 6 -2.47650877e+01 4.30244916e+00 1.58663533e+01 | -2.47650877e+01 4.30244916e+00 1.58663533e+01 7 4.94836704e+01 -1.27386762e+02 2.66457043e+01 | 4.94836704e+01 -1.27386762e+02 2.66457043e+01 8 -1.00811433e+01 -6.34590279e+00 -6.77438011e+00 | -1.00811433e+01 -6.34590279e+00 -6.77438011e+00 9 9.18901453e+00 6.40478231e+00 7.23795015e+00 | 9.18901453e+00 6.40478231e+00 7.23795015e+00 10 -4.57404404e+00 -1.16672147e+00 -4.90128270e+00 | -4.57404404e+00 -1.16672147e+00 -4.90128270e+00 11 4.28097608e+00 2.03004105e+00 4.90241199e+00 | 4.28097608e+00 2.03004105e+00 4.90241199e+00 12 -5.36375255e+01 -3.82504819e+01 -2.34999418e+01 | -5.36375255e+01 -3.82504819e+01 -2.34999418e+01 13 5.34892955e+01 3.83822263e+01 2.41225487e+01 | 5.34892955e+01 3.83822263e+01 2.41225487e+01 14 -8.42915056e+00 -6.76150268e+00 -2.25755521e-01 | -8.42915056e+00 -6.76150268e+00 -2.25755521e-01 15 -2.40224605e+01 -6.82754025e+01 1.41722367e+00 | -2.40224605e+01 -6.82754025e+01 1.41722367e+00 16 -1.17854279e+01 -2.62609212e+01 -2.25455100e+01 | -1.17854279e+01 -2.62609212e+01 -2.25455100e+01 17 1.96971902e-01 2.06090585e+01 1.78522668e+01 | 1.96971902e-01 2.06090585e+01 1.78522668e+01 18 6.61765266e+00 1.15248755e+01 -5.43302873e+00 | 6.61765266e+00 1.15248755e+01 -5.43302873e+00 19 9.19054810e-01 5.78415087e-01 5.83149111e-02 | 9.19054810e-01 5.78415087e-01 5.83149111e-02 20 1.81868412e+01 -3.74465673e+00 -1.49338962e+00 | 1.81868412e+01 -3.74465673e+00 -1.49338962e+00 21 1.16100643e+01 -6.56011426e+01 1.91463112e+01 | 1.16100643e+01 -6.56011426e+01 1.91463112e+01 22 -1.48747977e+01 -1.04633496e+01 -5.53833528e+00 | -1.48747977e+01 -1.04633496e+01 -5.53833528e+00 23 1.01915759e+01 1.29863621e+01 3.60912092e+00 | 1.01915759e+01 1.29863621e+01 3.60912092e+00 24 -2.96352619e+00 2.22821729e+01 -1.29795504e+01 | -2.96352619e+00 2.22821729e+01 -1.29795504e+01 25 -1.21898177e+01 -1.35449287e+01 1.61547771e+01 | -1.21898177e+01 -1.35449287e+01 1.61547771e+01 26 6.92512265e+00 2.95519104e+01 -3.50493117e+01 | 6.92512265e+00 2.95519104e+01 -3.50493117e+01 27 -1.22430552e+00 -1.05550163e+00 3.54507995e-02 | -1.22430552e+00 -1.05550163e+00 3.54507995e-02 28 3.28615154e+01 5.56638566e+01 1.56413281e+01 | 3.28615154e+01 5.56638566e+01 1.56413281e+01 29 6.25639610e+00 2.26496383e+00 1.65867841e+00 | 6.25639610e+00 2.26496383e+00 1.65867841e+00 30 5.67431484e+01 5.47701206e+01 -1.31159050e+02 | 5.67431484e+01 5.47701206e+01 -1.31159050e+02 31 7.57127517e+00 1.36815601e+01 -1.36828177e+01 | 7.57127517e+00 1.36815601e+01 -1.36828177e+01 32 4.19131602e-01 6.10785873e-01 -4.28107030e-02 | 4.19131602e-01 6.10785873e-01 -4.28107030e-02 33 5.86890355e+01 -4.99876108e+01 -1.31951297e+02 | 5.86890355e+01 -4.99876108e+01 -1.31951297e+02 34 4.50620601e+00 3.27231158e-01 -7.26306230e+00 | 4.50620601e+00 3.27231158e-01 -7.26306230e+00 35 2.47480922e+02 -1.00361661e+02 -1.75685527e+02 | 2.47480922e+02 -1.00361661e+02 -1.75685527e+02 36 4.12696606e-02 6.06968287e-02 -9.94919874e-01 | 4.12696606e-02 6.06968287e-02 -9.94919874e-01 37 2.79592514e-01 6.41864694e-01 7.79527549e-02 | 2.79592514e-01 6.41864694e-01 7.79527549e-02 38 -1.31460604e+02 -9.40507965e+01 1.04665551e+02 | -1.31460604e+02 -9.40507965e+01 1.04665551e+02 39 5.48353211e+01 1.29253520e+02 3.52563330e+01 | 5.48353211e+01 1.29253520e+02 3.52563330e+01 40 3.77861084e+02 -2.23511439e+02 -1.90207172e+01 | 3.77861084e+02 -2.23511439e+02 -1.90207172e+01 41 -1.70177499e+01 -3.15271233e+01 1.50531966e+01 | -1.70177499e+01 -3.15271233e+01 1.50531966e+01 42 1.68356812e+01 1.96666615e+01 -1.79126771e+01 | 1.68356812e+01 1.96666615e+01 -1.79126771e+01 43 1.45021210e+01 -1.37525204e+01 -1.68477319e+01 | 1.45021210e+01 -1.37525204e+01 -1.68477319e+01 44 -2.87265865e+01 -4.84261784e+01 -4.92574416e+01 | -2.87265865e+01 -4.84261784e+01 -4.92574416e+01 45 2.92950714e+01 4.85583055e+01 4.98865235e+01 | 2.92950714e+01 4.85583055e+01 4.98865235e+01 46 2.44885161e+00 -8.04930226e-01 2.93243831e+00 | 2.44885161e+00 -8.04930226e-01 2.93243831e+00 47 -3.94451241e+00 -6.40894965e+00 8.52646179e+00 | -3.94451241e+00 -6.40894965e+00 8.52646179e+00 48 -5.92455438e+01 1.29790692e+02 -9.91906794e+00 | -5.92455438e+01 1.29790692e+02 -9.91906794e+00 49 1.20538743e+02 -2.29885880e+02 -3.77009019e+02 | 1.20538743e+02 -2.29885880e+02 -3.77009019e+02 50 -8.99636099e+01 2.36087199e+01 9.48560216e+01 | -8.99636099e+01 2.36087199e+01 9.48560216e+01 51 -2.81005366e+01 9.39218789e+01 -7.04369998e+01 | -2.81005366e+01 9.39218789e+01 -7.04369998e+01 52 -2.41809336e+02 1.18637747e+02 1.75125896e+02 | -2.41809336e+02 1.18637747e+02 1.75125896e+02 53 -7.68451274e+00 -1.24629811e+01 8.35019014e+00 | -7.68451274e+00 -1.24629811e+01 8.35019014e+00 54 -1.11180037e+02 1.93419879e+02 3.39644760e+02 | -1.11180037e+02 1.93419879e+02 3.39644760e+02 55 -9.02165734e+00 3.67541075e+01 3.67569851e+01 | -9.02165734e+00 3.67541075e+01 3.67569851e+01 56 4.99636585e+00 -2.09175505e+01 1.57452026e+01 | 4.99636585e+00 -2.09175505e+01 1.57452026e+01 57 -4.60696216e+01 6.65831507e+01 -2.70331859e+01 | -4.60696216e+01 6.65831507e+01 -2.70331859e+01 58 1.89542565e+01 -2.33684789e+00 1.10345866e+01 | 1.89542565e+01 -2.33684789e+00 1.10345866e+01 59 -1.24948781e+00 -1.18358820e+00 5.69597395e-01 | -1.24948781e+00 -1.18358820e+00 5.69597395e-01 60 3.60186009e+01 -4.31330158e+01 4.23755136e+01 | 3.60186009e+01 -4.31330158e+01 4.23755136e+01 61 -8.24899381e-01 6.45338530e-01 -1.06793580e+00 | -8.24899381e-01 6.45338530e-01 -1.06793580e+00 62 3.25636375e+01 -8.01914207e+01 6.31142310e+01 | 3.25636375e+01 -8.01914207e+01 6.31142310e+01 63 2.64535064e+00 4.12574880e-01 1.72254550e-01 | 2.64535064e+00 4.12574880e-01 1.72254550e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pt (Configuration in file "config-Pt.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 24, 39, 54, 38, 36, 25, 51, 11, 45, 44, 8, 14, 16, 12, 26, 13, 58, 46, 0, 23, 61, 33, 20, 1, 6, 15, 28, 27, 59, 63, 37, 56, 22, 57, 62, 5, 31, 4, 2, 60, 47, 43, 42, 10, 9, 18, 41, 55, 52, 53, 7, 49, 50, 3, 48, 32, 34, 17, 29, 40, 21, 35, 30] 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)) = 686.491145658 V(r_1,...,r_N) = 686.491145658 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 1.61059405e-01 1.68027056e+00 1.69644965e+00 | 1.61059405e-01 1.68027056e+00 1.69644965e+00 1 -1.38458067e+01 -5.95085754e+01 2.08044903e+01 | -1.38458067e+01 -5.95085754e+01 2.08044903e+01 2 -1.70845025e+01 3.55970777e+01 -6.30148332e+01 | -1.70845025e+01 3.55970777e+01 -6.30148332e+01 3 3.35898279e+01 2.06250189e+01 3.55605506e+01 | 3.35898279e+01 2.06250189e+01 3.55605506e+01 4 -1.82595939e+01 -2.29982539e+01 -9.56580852e+00 | -1.82595939e+01 -2.29982539e+01 -9.56580852e+00 5 2.33173602e+01 1.70560505e+01 1.53699910e+00 | 2.33173602e+01 1.70560505e+01 1.53699910e+00 6 7.61705182e-01 -1.71546505e+00 -1.11444497e+00 | 7.61705182e-01 -1.71546505e+00 -1.11444497e+00 7 -3.53835055e+01 4.13859428e+01 -8.02321379e+00 | -3.53835055e+01 4.13859428e+01 -8.02321379e+00 8 -4.50386772e+00 -2.07589849e+00 -2.94066108e+00 | -4.50386772e+00 -2.07589849e+00 -2.94066108e+00 9 -4.04218591e+00 5.15198816e+00 -2.22833808e+00 | -4.04218591e+00 5.15198816e+00 -2.22833808e+00 10 -5.20868069e-01 5.94831682e-02 1.17360848e+00 | -5.20868069e-01 5.94831682e-02 1.17360848e+00 11 9.84049088e+01 -4.95058866e+01 -7.76578005e+01 | 9.84049088e+01 -4.95058866e+01 -7.76578005e+01 12 -3.23316045e+00 -4.33139966e+01 -6.07041770e+01 | -3.23316045e+00 -4.33139966e+01 -6.07041770e+01 13 3.28850593e+01 -1.82108164e+02 -1.11770593e+02 | 3.28850593e+01 -1.82108164e+02 -1.11770593e+02 14 -2.92943499e+02 -1.09372467e+03 -4.59913631e+02 | -2.92943499e+02 -1.09372467e+03 -4.59913631e+02 15 2.98792556e+02 1.07171986e+03 4.47169701e+02 | 2.98792556e+02 1.07171986e+03 4.47169701e+02 16 -2.46902366e+01 -5.85888946e+01 -4.38854209e+00 | -2.46902366e+01 -5.85888946e+01 -4.38854209e+00 17 2.54287188e+01 5.75674984e+01 1.23673657e-02 | 2.54287188e+01 5.75674984e+01 1.23673657e-02 18 1.50574209e+00 -9.02856543e+00 -1.94527312e+01 | 1.50574209e+00 -9.02856543e+00 -1.94527312e+01 19 -2.24490262e+01 2.00519354e+01 1.55914871e+01 | -2.24490262e+01 2.00519354e+01 1.55914871e+01 20 -1.61556142e+02 -9.82479477e+01 -3.74998156e+01 | -1.61556142e+02 -9.82479477e+01 -3.74998156e+01 21 1.49408099e+02 1.19230525e+02 1.55144726e+01 | 1.49408099e+02 1.19230525e+02 1.55144726e+01 22 -4.08055676e+01 -3.69008768e+01 -2.58244674e+01 | -4.08055676e+01 -3.69008768e+01 -2.58244674e+01 23 3.81982461e+01 3.85403117e+01 2.93508433e+01 | 3.81982461e+01 3.85403117e+01 2.93508433e+01 24 -1.19690777e+00 -7.08982799e+00 -6.98618946e+00 | -1.19690777e+00 -7.08982799e+00 -6.98618946e+00 25 5.10324843e+00 -2.55394090e+01 1.08695559e+01 | 5.10324843e+00 -2.55394090e+01 1.08695559e+01 26 8.68155175e+00 -4.15945051e+00 -1.58536729e+01 | 8.68155175e+00 -4.15945051e+00 -1.58536729e+01 27 6.22371725e+00 1.53701515e+01 4.19737004e+00 | 6.22371725e+00 1.53701515e+01 4.19737004e+00 28 -9.69305823e+01 3.68385950e+01 7.45251295e+01 | -9.69305823e+01 3.68385950e+01 7.45251295e+01 29 1.40762077e+01 -1.12743609e+01 -1.53991876e+01 | 1.40762077e+01 -1.12743609e+01 -1.53991876e+01 30 -1.22029152e+00 1.70106431e+01 7.25002671e+00 | -1.22029152e+00 1.70106431e+01 7.25002671e+00 31 -1.81970516e+00 4.54842260e-01 -1.21644366e+00 | -1.81970516e+00 4.54842260e-01 -1.21644366e+00 32 -2.25518907e+00 -1.38359128e-01 -3.99748970e+00 | -2.25518907e+00 -1.38359128e-01 -3.99748970e+00 33 -2.02036760e+02 4.84896464e+01 -7.26487435e+01 | -2.02036760e+02 4.84896464e+01 -7.26487435e+01 34 2.44760484e+01 -4.79866278e+01 2.53006396e+01 | 2.44760484e+01 -4.79866278e+01 2.53006396e+01 35 3.79867114e+01 -1.30893716e+01 -4.81919616e+01 | 3.79867114e+01 -1.30893716e+01 -4.81919616e+01 36 2.04706795e+02 -5.73453231e+01 7.89145070e+01 | 2.04706795e+02 -5.73453231e+01 7.89145070e+01 37 -4.78675240e+01 -3.21595865e+01 1.31006196e+02 | -4.78675240e+01 -3.21595865e+01 1.31006196e+02 38 -4.16533351e+00 3.66715255e+00 3.07419378e+00 | -4.16533351e+00 3.66715255e+00 3.07419378e+00 39 -5.35038056e+00 -2.39214677e+00 6.42766818e+00 | -5.35038056e+00 -2.39214677e+00 6.42766818e+00 40 -9.97090291e+00 -1.58456912e+01 -5.74687767e+00 | -9.97090291e+00 -1.58456912e+01 -5.74687767e+00 41 7.92070448e+01 -5.23667225e+00 -5.33564972e+01 | 7.92070448e+01 -5.23667225e+00 -5.33564972e+01 42 -1.79236354e+01 2.21227717e+02 1.71005986e+02 | -1.79236354e+01 2.21227717e+02 1.71005986e+02 43 2.71576335e+01 -3.01044305e+01 -3.04404584e+01 | 2.71576335e+01 -3.01044305e+01 -3.04404584e+01 44 -8.08791046e+01 -5.26025892e+02 -5.32939597e+01 | -8.08791046e+01 -5.26025892e+02 -5.32939597e+01 45 8.01630637e+01 5.22298974e+02 5.54437755e+01 | 8.01630637e+01 5.22298974e+02 5.54437755e+01 46 -4.09018540e+01 3.58418683e+01 -7.69459840e+01 | -4.09018540e+01 3.58418683e+01 -7.69459840e+01 47 1.07430090e+01 1.30811018e+01 9.38481774e+00 | 1.07430090e+01 1.30811018e+01 9.38481774e+00 48 -2.29576582e+01 -1.93782451e+01 -3.00293081e+01 | -2.29576582e+01 -1.93782451e+01 -3.00293081e+01 49 1.39768371e+02 -9.64015967e+01 -3.47348229e+01 | 1.39768371e+02 -9.64015967e+01 -3.47348229e+01 50 -7.56886437e+00 -1.21894891e+01 -8.76502848e+00 | -7.56886437e+00 -1.21894891e+01 -8.76502848e+00 51 -3.12219262e+01 5.51102993e+01 -7.71443167e+00 | -3.12219262e+01 5.51102993e+01 -7.71443167e+00 52 -4.36403309e+01 7.69647149e+00 5.51100417e+01 | -4.36403309e+01 7.69647149e+00 5.51100417e+01 53 -3.11890591e-01 -7.44764785e-01 -1.80874944e+00 | -3.11890591e-01 -7.44764785e-01 -1.80874944e+00 54 -1.18580571e+02 1.14537330e+02 6.42799020e+01 | -1.18580571e+02 1.14537330e+02 6.42799020e+01 55 1.41997794e+00 1.74934610e+00 9.92567172e-01 | 1.41997794e+00 1.74934610e+00 9.92567172e-01 56 8.86293448e+00 1.19574635e+01 -2.40481194e+01 | 8.86293448e+00 1.19574635e+01 -2.40481194e+01 57 1.98147493e+01 9.16908663e+00 3.08988082e+01 | 1.98147493e+01 9.16908663e+00 3.08988082e+01 58 -1.15220476e+01 1.44448959e+01 1.87762869e+01 | -1.15220476e+01 1.44448959e+01 1.87762869e+01 59 2.10702393e+00 2.86807960e+00 3.50832277e+00 | 2.10702393e+00 2.86807960e+00 3.50832277e+00 60 -4.40249624e+01 1.76844175e+01 1.35158751e+01 | -4.40249624e+01 1.76844175e+01 1.35158751e+01 61 2.34653748e+01 2.25771084e+01 1.66181538e+01 | 2.34653748e+01 2.25771084e+01 1.66181538e+01 62 3.57186980e+01 -3.54157087e+01 2.65007457e+01 | 3.57186980e+01 -3.54157087e+01 2.65007457e+01 63 -4.71058578e-01 -5.07001763e-01 -7.34557388e-01 | -4.71058578e-01 -5.07001763e-01 -7.34557388e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt (Configuration in file "config-AgAlAuCuNiPdPt.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [23, 59, 18, 60, 13, 17, 62, 10, 38, 12, 7, 33, 9, 4, 15, 14, 46, 5, 2, 36, 26, 50, 34, 0, 27, 42, 20, 24, 55, 48, 30, 35, 47, 11, 22, 31, 19, 51, 8, 49, 40, 53, 25, 63, 58, 52, 16, 32, 29, 39, 21, 37, 45, 41, 54, 28, 56, 57, 44, 1, 3, 61, 6, 43] 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)) = 160.995842006 V(r_1,...,r_N) = 160.995842006 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 3.38384358e-01 4.52561203e-01 4.47962581e-01 | 3.38384358e-01 4.52561203e-01 4.47962581e-01 1 -1.00887024e+01 -2.41466409e+00 -1.54337006e+00 | -1.00887024e+01 -2.41466409e+00 -1.54337006e+00 2 2.60864991e+00 -1.61057378e+01 -5.29188122e+00 | 2.60864991e+00 -1.61057378e+01 -5.29188122e+00 3 5.54086834e+00 1.91140726e+01 -1.06253213e-01 | 5.54086834e+00 1.91140726e+01 -1.06253213e-01 4 -3.48532774e+00 -3.40385741e+00 -2.47259142e+00 | -3.48532774e+00 -3.40385741e+00 -2.47259142e+00 5 3.38199698e+00 1.57581021e+00 6.95708522e+00 | 3.38199698e+00 1.57581021e+00 6.95708522e+00 6 -4.57580416e+00 -3.74387273e+00 -3.75928466e+00 | -4.57580416e+00 -3.74387273e+00 -3.75928466e+00 7 5.06018561e+00 2.78266936e+00 2.92343284e+00 | 5.06018561e+00 2.78266936e+00 2.92343284e+00 8 2.78409720e-01 8.78675463e-01 6.42229549e-01 | 2.78409720e-01 8.78675463e-01 6.42229549e-01 9 3.95914603e+01 -2.17787318e+01 -2.55025566e+01 | 3.95914603e+01 -2.17787318e+01 -2.55025566e+01 10 9.32765387e+00 -2.22027911e+00 -1.92999083e+01 | 9.32765387e+00 -2.22027911e+00 -1.92999083e+01 11 6.59057486e+00 5.69661037e+00 5.75315036e+00 | 6.59057486e+00 5.69661037e+00 5.75315036e+00 12 -5.04841287e+01 -3.69968282e+01 -3.02031237e+01 | -5.04841287e+01 -3.69968282e+01 -3.02031237e+01 13 5.22500858e+01 3.59140364e+01 2.76110502e+01 | 5.22500858e+01 3.59140364e+01 2.76110502e+01 14 -5.36373018e+01 1.71734795e+01 3.93835844e+01 | -5.36373018e+01 1.71734795e+01 3.93835844e+01 15 -3.20699159e+01 3.07145082e+01 -1.22672851e+01 | -3.20699159e+01 3.07145082e+01 -1.22672851e+01 16 1.13757524e-01 -2.62628674e-01 8.43144915e-02 | 1.13757524e-01 -2.62628674e-01 8.43144915e-02 17 -2.06760838e+00 -1.46212366e-01 1.91953986e+00 | -2.06760838e+00 -1.46212366e-01 1.91953986e+00 18 1.62199276e+00 -1.88720535e+00 -1.89656198e+00 | 1.62199276e+00 -1.88720535e+00 -1.89656198e+00 19 -2.71155595e-01 3.81081911e+00 -1.88596460e+00 | -2.71155595e-01 3.81081911e+00 -1.88596460e+00 20 -1.34457890e-01 1.38029354e+00 1.81824146e+00 | -1.34457890e-01 1.38029354e+00 1.81824146e+00 21 1.93472842e+02 -1.29306185e+02 -8.12902143e-01 | 1.93472842e+02 -1.29306185e+02 -8.12902143e-01 22 3.81383823e-01 -1.06117549e-01 1.59193743e-01 | 3.81383823e-01 -1.06117549e-01 1.59193743e-01 23 -4.28747621e+01 6.32119832e+01 -2.01536746e+01 | -4.28747621e+01 6.32119832e+01 -2.01536746e+01 24 -3.17663214e+00 -5.57739481e+00 -3.88054421e+00 | -3.17663214e+00 -5.57739481e+00 -3.88054421e+00 25 -1.39820046e+01 1.60727485e+01 -3.78487811e+00 | -1.39820046e+01 1.60727485e+01 -3.78487811e+00 26 -4.51679769e+00 4.45921366e+00 -1.10758075e+01 | -4.51679769e+00 4.45921366e+00 -1.10758075e+01 27 6.72838538e+00 1.10957871e+00 5.02825682e+00 | 6.72838538e+00 1.10957871e+00 5.02825682e+00 28 1.44735349e+01 -1.60288275e+01 1.48183031e+01 | 1.44735349e+01 -1.60288275e+01 1.48183031e+01 29 2.14675879e+01 -2.39074405e+00 -8.59930366e+00 | 2.14675879e+01 -2.39074405e+00 -8.59930366e+00 30 6.38749812e-01 -2.75078226e+00 1.00892601e+00 | 6.38749812e-01 -2.75078226e+00 1.00892601e+00 31 -1.89992185e+00 1.21323119e+01 -7.08157368e+00 | -1.89992185e+00 1.21323119e+01 -7.08157368e+00 32 7.80506771e-01 1.05942069e+00 5.69346175e-01 | 7.80506771e-01 1.05942069e+00 5.69346175e-01 33 -9.15896763e+00 -9.55934169e+00 1.03568362e+00 | -9.15896763e+00 -9.55934169e+00 1.03568362e+00 34 -3.22183963e+01 -1.19606826e+01 -2.47946091e+00 | -3.22183963e+01 -1.19606826e+01 -2.47946091e+00 35 3.28317195e+01 1.69727037e+01 2.57801506e+00 | 3.28317195e+01 1.69727037e+01 2.57801506e+00 36 1.54990986e-02 -1.27995761e+00 -9.87090635e-01 | 1.54990986e-02 -1.27995761e+00 -9.87090635e-01 37 4.41837643e-01 5.03727755e-01 1.50308062e+00 | 4.41837643e-01 5.03727755e-01 1.50308062e+00 38 -2.56926705e+01 -2.62675684e+01 -2.11608312e+01 | -2.56926705e+01 -2.62675684e+01 -2.11608312e+01 39 2.47602966e+01 2.52059583e+01 2.24229969e+01 | 2.47602966e+01 2.52059583e+01 2.24229969e+01 40 -1.88343057e+01 -2.11422916e+01 -1.74539736e+01 | -1.88343057e+01 -2.11422916e+01 -1.74539736e+01 41 1.29186190e+01 2.39520475e+01 6.20678824e+00 | 1.29186190e+01 2.39520475e+01 6.20678824e+00 42 3.77453206e+01 -3.55551545e+01 1.37400969e+01 | 3.77453206e+01 -3.55551545e+01 1.37400969e+01 43 2.74468425e+00 -3.56968494e+00 -1.21452512e+00 | 2.74468425e+00 -3.56968494e+00 -1.21452512e+00 44 9.11378778e+00 -3.88164141e+00 9.81933745e+00 | 9.11378778e+00 -3.88164141e+00 9.81933745e+00 45 -1.83085676e+00 -1.49648530e-01 -1.41430771e+00 | -1.83085676e+00 -1.49648530e-01 -1.41430771e+00 46 -9.00296466e-01 1.53841523e+00 1.38685105e+00 | -9.00296466e-01 1.53841523e+00 1.38685105e+00 47 1.56727298e+00 3.63437344e-01 1.74851381e+00 | 1.56727298e+00 3.63437344e-01 1.74851381e+00 48 -6.91487511e+01 -4.12017252e+01 -3.52463075e+01 | -6.91487511e+01 -4.12017252e+01 -3.52463075e+01 49 4.01844145e+01 5.66915819e+01 -1.36828562e+01 | 4.01844145e+01 5.66915819e+01 -1.36828562e+01 50 -1.75584003e+02 4.36615265e+01 -1.03613253e+01 | -1.75584003e+02 4.36615265e+01 -1.03613253e+01 51 9.59113249e+00 3.46441710e+01 3.43305371e+01 | 9.59113249e+00 3.46441710e+01 3.43305371e+01 52 1.61951035e+01 -2.58157547e+01 2.41582561e+01 | 1.61951035e+01 -2.58157547e+01 2.41582561e+01 53 1.55958506e+01 1.09183695e+01 2.22049559e+01 | 1.55958506e+01 1.09183695e+01 2.22049559e+01 54 -1.42568290e+00 2.71622006e+00 2.83884572e+00 | -1.42568290e+00 2.71622006e+00 2.83884572e+00 55 -8.63603458e-02 -1.34997533e+00 -7.97731706e-01 | -8.63603458e-02 -1.34997533e+00 -7.97731706e-01 56 3.93522245e+00 -2.13882567e+00 -2.77783622e+00 | 3.93522245e+00 -2.13882567e+00 -2.77783622e+00 57 -3.46216948e+01 -1.43578100e+01 3.59447848e+01 | -3.46216948e+01 -1.43578100e+01 3.59447848e+01 58 1.47993108e+01 4.78523802e+00 -3.55249001e+01 | 1.47993108e+01 4.78523802e+00 -3.55249001e+01 59 1.98217464e-01 9.73740925e+00 6.03437623e+00 | 1.98217464e-01 9.73740925e+00 6.03437623e+00 60 6.11707974e+00 -6.51236585e+00 7.31722019e+00 | 6.11707974e+00 -6.51236585e+00 7.31722019e+00 61 1.75577445e-01 -1.95673585e-01 -3.65164729e-01 | 1.75577445e-01 -1.95673585e-01 -3.65164729e-01 62 -1.78151604e+02 -8.45292307e+01 -1.87920913e+02 | -1.78151604e+02 -8.45292307e+01 -1.87920913e+02 63 1.77340153e+02 8.53578024e+01 1.88609732e+02 | 1.77340153e+02 8.53578024e+01 1.88609732e+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. === Verification check vc-permutation-symmetry end (2017-12-16 10:08:19) ===