!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 Supported species : Al Ca O Si 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 = [57, 20, 36, 4, 3, 41, 23, 26, 32, 25, 29, 42, 47, 27, 55, 52, 40, 33, 44, 51, 1, 53, 49, 6, 37, 9, 7, 13, 54, 10, 61, 45, 8, 17, 58, 56, 2, 24, 62, 46, 16, 5, 11, 48, 18, 31, 39, 12, 43, 22, 59, 19, 15, 21, 28, 14, 35, 0, 34, 50, 63, 30, 38, 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)) = 16555.522891439145 V(r_1,...,r_N) = 16555.522891439166 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 -3.58138727e+01 -2.94933395e+01 -2.91056575e+01 | -3.58138727e+01 -2.94933395e+01 -2.91056575e+01 1 -2.42835800e+01 -4.08525266e+01 -2.73830310e+01 | -2.42835800e+01 -4.08525266e+01 -2.73830310e+01 2 -1.65255017e+01 -1.09624705e+01 -5.59550225e+01 | -1.65255017e+01 -1.09624705e+01 -5.59550225e+01 3 -4.08417311e+00 -1.38003779e+00 -5.16383705e+01 | -4.08417311e+00 -1.38003779e+00 -5.16383705e+01 4 -1.72489507e+01 -5.34093574e+01 -1.10848906e+01 | -1.72489507e+01 -5.34093574e+01 -1.10848906e+01 5 2.90784271e+00 -4.63724647e+01 -1.06873534e+01 | 2.90784271e+00 -4.63724647e+01 -1.06873534e+01 6 -5.52245027e+01 -1.45494815e+01 -1.66849972e+01 | -5.52245027e+01 -1.45494815e+01 -1.66849972e+01 7 -4.07764332e+01 1.27917034e+01 -1.40507119e+01 | -4.07764332e+01 1.27917034e+01 -1.40507119e+01 8 4.32869934e+00 -3.60219841e+01 -4.21552019e+01 | 4.32869934e+00 -3.60219841e+01 -4.21552019e+01 9 1.73496805e+01 -3.20276612e+01 -2.88288070e+01 | 1.73496805e+01 -3.20276612e+01 -2.88288070e+01 10 2.03250797e+01 -1.63256450e+01 -5.35275785e+01 | 2.03250797e+01 -1.63256450e+01 -5.35275785e+01 11 5.09753823e+01 -2.13836446e+00 -2.51930703e+01 | 5.09753823e+01 -2.13836446e+00 -2.51930703e+01 12 2.53257133e+01 -5.30359800e+01 -1.47943028e+01 | 2.53257133e+01 -5.30359800e+01 -1.47943028e+01 13 5.86978543e+01 -1.99399126e+01 -5.60957982e+00 | 5.86978543e+01 -1.99399126e+01 -5.60957982e+00 14 5.08697365e+00 -2.26811267e+01 -2.30223906e+01 | 5.08697365e+00 -2.26811267e+01 -2.30223906e+01 15 2.59923349e+01 -1.12278308e+01 -7.42846474e+00 | 2.59923349e+01 -1.12278308e+01 -7.42846474e+00 16 -4.25652566e+01 1.34568917e+00 -3.90633579e+01 | -4.25652566e+01 1.34568917e+00 -3.90633579e+01 17 -3.60269906e+01 1.70183293e+01 -3.26516773e+01 | -3.60269906e+01 1.70183293e+01 -3.26516773e+01 18 -1.80256467e+01 2.70433389e+01 -5.05257150e+01 | -1.80256467e+01 2.70433389e+01 -5.05257150e+01 19 -2.07562897e+01 5.71661457e+01 -3.85876554e+01 | -2.07562897e+01 5.71661457e+01 -3.85876554e+01 20 -2.40525192e+01 7.64567369e+00 -2.90802662e+01 | -2.40525192e+01 7.64567369e+00 -2.90802662e+01 21 1.12555884e+01 2.10636975e+01 -8.81409695e+00 | 1.12555884e+01 2.10636975e+01 -8.81409695e+00 22 -4.36118211e+01 3.41763279e+01 -2.03001509e+01 | -4.36118211e+01 3.41763279e+01 -2.03001509e+01 23 -3.24606035e+01 5.16257173e+01 2.58940152e+00 | -3.24606035e+01 5.16257173e+01 2.58940152e+00 24 5.61666853e+00 7.45365967e+00 -5.84034198e+01 | 5.61666853e+00 7.45365967e+00 -5.84034198e+01 25 1.81684700e+01 1.86151831e+01 -3.87346723e+01 | 1.81684700e+01 1.86151831e+01 -3.87346723e+01 26 2.03027294e+01 3.41205255e+01 -4.35008638e+01 | 2.03027294e+01 3.41205255e+01 -4.35008638e+01 27 3.95205588e+01 3.27277579e+01 -1.85451810e+01 | 3.95205588e+01 3.27277579e+01 -1.85451810e+01 28 4.35425213e+01 -3.10462859e+00 -1.53422605e+01 | 4.35425213e+01 -3.10462859e+00 -1.53422605e+01 29 5.89040396e+01 1.41969976e+01 -9.83969544e-01 | 5.89040396e+01 1.41969976e+01 -9.83969544e-01 30 1.32812843e+01 3.76055092e+01 -2.00873860e+01 | 1.32812843e+01 3.76055092e+01 -2.00873860e+01 31 1.11905668e+01 5.62904246e+01 -8.84280376e+00 | 1.11905668e+01 5.62904246e+01 -8.84280376e+00 32 -4.39260843e+01 -4.30607648e+01 -3.73662354e-01 | -4.39260843e+01 -4.30607648e+01 -3.73662354e-01 33 -3.13486025e+01 -3.19801378e+01 1.84629022e+01 | -3.13486025e+01 -3.19801378e+01 1.84629022e+01 34 -2.03066450e+01 -3.58718874e+01 1.22824069e+01 | -2.03066450e+01 -3.58718874e+01 1.22824069e+01 35 -1.22193453e+01 -1.77565148e+01 3.26776730e+01 | -1.22193453e+01 -1.77565148e+01 3.26776730e+01 36 -2.00269878e+01 -4.59521520e+01 3.20986024e+01 | -2.00269878e+01 -4.59521520e+01 3.20986024e+01 37 -8.70145075e+00 -3.87306638e+01 5.04883628e+01 | -8.70145075e+00 -3.87306638e+01 5.04883628e+01 38 -5.14038461e+01 -1.68224318e+01 2.91951777e+01 | -5.14038461e+01 -1.68224318e+01 2.91951777e+01 39 -3.32738073e+01 -6.80161800e+00 5.62560514e+01 | -3.32738073e+01 -6.80161800e+00 5.62560514e+01 40 -2.16142172e-02 -5.62861015e+01 8.71563021e+00 | -2.16142172e-02 -5.62861015e+01 8.71563021e+00 41 1.67481458e+01 -2.57479865e+01 1.52595028e+01 | 1.67481458e+01 -2.57479865e+01 1.52595028e+01 42 3.50699564e+01 -2.47369904e+01 1.58841303e+00 | 3.50699564e+01 -2.47369904e+01 1.58841303e+00 43 5.92092861e+01 5.63920749e+00 2.43930136e+01 | 5.92092861e+01 5.63920749e+00 2.43930136e+01 44 3.30033291e+01 -5.83683148e+01 2.82617438e+01 | 3.30033291e+01 -5.83683148e+01 2.82617438e+01 45 3.12848865e+01 -1.99015744e+01 3.50338358e+01 | 3.12848865e+01 -1.99015744e+01 3.50338358e+01 46 7.92046947e+00 -1.70442819e+01 4.02358350e+01 | 7.92046947e+00 -1.70442819e+01 4.02358350e+01 47 1.72819705e+01 -5.12596763e+00 5.48149885e+01 | 1.72819705e+01 -5.12596763e+00 5.48149885e+01 48 -6.36341608e+01 5.19557890e+00 1.02536681e+01 | -6.36341608e+01 5.19557890e+00 1.02536681e+01 49 -3.92619707e+01 2.10803550e+01 1.81480704e+01 | -3.92619707e+01 2.10803550e+01 1.81480704e+01 50 -1.94842838e+01 3.77913410e+01 3.53390631e+00 | -1.94842838e+01 3.77913410e+01 3.53390631e+00 51 -6.01671099e+00 5.61508763e+01 1.97845607e+01 | -6.01671099e+00 5.61508763e+01 1.97845607e+01 52 -1.80820785e+01 1.55875592e+01 4.01127783e+01 | -1.80820785e+01 1.55875592e+01 4.01127783e+01 53 -3.57757646e+00 1.78315790e+01 5.66493091e+01 | -3.57757646e+00 1.78315790e+01 5.66493091e+01 54 -4.34565078e+01 2.59809271e+01 2.53097466e+01 | -4.34565078e+01 2.59809271e+01 2.53097466e+01 55 -1.50078709e+01 3.60429656e+01 3.38517146e+01 | -1.50078709e+01 3.60429656e+01 3.38517146e+01 56 8.34379228e+00 4.96676658e+00 1.16771284e+01 | 8.34379228e+00 4.96676658e+00 1.16771284e+01 57 2.25126837e+01 8.32677252e+00 5.34551121e+00 | 2.25126837e+01 8.32677252e+00 5.34551121e+00 58 4.35350772e+01 3.66382808e+01 7.08744427e+00 | 4.35350772e+01 3.66382808e+01 7.08744427e+00 59 3.59549021e+01 3.40333458e+01 1.45124801e+01 | 3.59549021e+01 3.40333458e+01 1.45124801e+01 60 4.06140866e+01 5.41965747e+00 3.09693631e+01 | 4.06140866e+01 5.41965747e+00 3.09693631e+01 61 3.63885786e+01 1.29452757e+01 3.83037660e+01 | 3.63885786e+01 1.29452757e+01 3.83037660e+01 62 9.84639566e+00 4.45563513e+01 4.75604165e+01 | 9.84639566e+00 4.45563513e+01 4.75604165e+01 63 1.07201368e+01 3.86366791e+01 3.55331650e+01 | 1.07201368e+01 3.86366791e+01 3.55331650e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ca (Configuration in file "config-Ca.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [58, 16, 48, 46, 59, 62, 18, 25, 9, 8, 42, 27, 54, 34, 57, 26, 1, 52, 6, 45, 30, 40, 56, 41, 37, 7, 15, 11, 32, 36, 20, 33, 28, 31, 13, 47, 29, 24, 53, 43, 21, 23, 10, 39, 49, 19, 3, 35, 2, 44, 55, 60, 17, 38, 12, 50, 22, 14, 0, 4, 51, 63, 5, 61] 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)) = 7681.68329201614 V(r_1,...,r_N) = 7681.683292016145 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 -1.46087090e+01 -1.24537797e+01 -1.38252186e+01 | -1.46087090e+01 -1.24537797e+01 -1.38252186e+01 1 -2.29586525e+01 -1.10711856e+01 -2.82189399e+01 | -2.29586525e+01 -1.10711856e+01 -2.82189399e+01 2 -8.53864852e+00 -6.66266746e+00 -2.70713404e+01 | -8.53864852e+00 -6.66266746e+00 -2.70713404e+01 3 4.50756209e+00 -3.33865886e+00 -2.11687659e+01 | 4.50756209e+00 -3.33865886e+00 -2.11687659e+01 4 4.99119741e+00 -3.15193855e+01 2.92140615e+00 | 4.99119741e+00 -3.15193855e+01 2.92140615e+00 5 -1.11614254e+02 1.14630132e+02 -9.00905964e+01 | -1.11614254e+02 1.14630132e+02 -9.00905964e+01 6 -2.40656380e+01 -5.77758307e+00 -7.59813147e+00 | -2.40656380e+01 -5.77758307e+00 -7.59813147e+00 7 1.84613435e+01 -6.73691201e+01 -5.72809165e+01 | 1.84613435e+01 -6.73691201e+01 -5.72809165e+01 8 -8.64064753e-01 -2.23611571e+01 -2.65599146e+01 | -8.64064753e-01 -2.23611571e+01 -2.65599146e+01 9 8.50818404e+01 -5.72543736e+01 -2.04388310e+01 | 8.50818404e+01 -5.72543736e+01 -2.04388310e+01 10 1.10568727e+01 -5.57854766e+00 -2.46972694e+01 | 1.10568727e+01 -5.57854766e+00 -2.46972694e+01 11 2.35791203e+01 -3.38321622e+00 -1.07789558e+01 | 2.35791203e+01 -3.38321622e+00 -1.07789558e+01 12 1.38690896e+01 -3.49892713e+01 -4.54492925e+00 | 1.38690896e+01 -3.49892713e+01 -4.54492925e+00 13 2.47076236e+01 -1.13832287e+01 2.08483807e+00 | 2.47076236e+01 -1.13832287e+01 2.08483807e+00 14 -6.71066692e+01 3.68248605e+01 -1.13355649e+01 | -6.71066692e+01 3.68248605e+01 -1.13355649e+01 15 9.47799539e+00 6.10039552e+00 5.97361339e+00 | 9.47799539e+00 6.10039552e+00 5.97361339e+00 16 -1.70618945e+01 5.91584049e-01 -1.86675815e+01 | -1.70618945e+01 5.91584049e-01 -1.86675815e+01 17 -1.12553693e+01 1.16175443e+01 -2.79344213e+01 | -1.12553693e+01 1.16175443e+01 -2.79344213e+01 18 -8.64894410e+00 1.01518696e+01 -2.37495142e+01 | -8.64894410e+00 1.01518696e+01 -2.37495142e+01 19 2.07596540e+00 2.28926057e+01 -9.89320362e+00 | 2.07596540e+00 2.28926057e+01 -9.89320362e+00 20 -1.62951991e+01 1.00998174e+01 -9.79597669e+00 | -1.62951991e+01 1.00998174e+01 -9.79597669e+00 21 1.60187893e+01 -8.16127716e+00 -1.83422238e+01 | 1.60187893e+01 -8.16127716e+00 -1.83422238e+01 22 -2.81808832e+01 8.47767394e+00 3.60242514e+00 | -2.81808832e+01 8.47767394e+00 3.60242514e+00 23 -1.39116551e+01 2.71454400e+01 -4.89351558e+00 | -1.39116551e+01 2.71454400e+01 -4.89351558e+00 24 -2.49173936e+00 -2.32953695e-03 -3.30408454e+01 | -2.49173936e+00 -2.32953695e-03 -3.30408454e+01 25 1.21364513e+01 1.27466075e+01 -1.16581148e+01 | 1.21364513e+01 1.27466075e+01 -1.16581148e+01 26 -4.15193156e+01 -6.42063450e+01 -7.17924384e+01 | -4.15193156e+01 -6.42063450e+01 -7.17924384e+01 27 6.66486709e+01 8.88173974e+01 4.72842374e+01 | 6.66486709e+01 8.88173974e+01 4.72842374e+01 28 6.23335139e+00 -7.28125544e+00 -1.48125483e+01 | 6.23335139e+00 -7.28125544e+00 -1.48125483e+01 29 4.00912308e+01 1.56736196e+01 5.79860728e+00 | 4.00912308e+01 1.56736196e+01 5.79860728e+00 30 -5.39876891e+01 -6.78526490e+01 -3.17053955e+01 | -5.39876891e+01 -6.78526490e+01 -3.17053955e+01 31 6.59351015e+01 1.07233900e+02 1.83032201e+01 | 6.59351015e+01 1.07233900e+02 1.83032201e+01 32 -3.89080071e+01 -2.48430945e+01 -2.50121991e+00 | -3.89080071e+01 -2.48430945e+01 -2.50121991e+00 33 -1.10658631e+01 -2.38893086e+01 1.12601222e+01 | -1.10658631e+01 -2.38893086e+01 1.12601222e+01 34 -2.72520038e+01 4.43801141e+00 -2.11479358e+01 | -2.72520038e+01 4.43801141e+00 -2.11479358e+01 35 2.67365741e+01 -3.64252362e+00 4.21840774e+01 | 2.67365741e+01 -3.64252362e+00 4.21840774e+01 36 -5.57470604e+00 -2.78195778e+01 1.93378341e+01 | -5.57470604e+00 -2.78195778e+01 1.93378341e+01 37 -7.56616473e+01 -9.27122313e+01 1.13644407e+02 | -7.56616473e+01 -9.27122313e+01 1.13644407e+02 38 -2.19320462e+01 -1.24553192e+01 1.04237576e+01 | -2.19320462e+01 -1.24553192e+01 1.04237576e+01 39 -1.05337343e+01 3.51096659e+00 2.43328803e+01 | -1.05337343e+01 3.51096659e+00 2.43328803e+01 40 1.16000788e+02 -1.56478804e+02 8.59030999e+01 | 1.16000788e+02 -1.56478804e+02 8.59030999e+01 41 9.50421475e+00 -5.09272618e+01 -3.69791950e+01 | 9.50421475e+00 -5.09272618e+01 -3.69791950e+01 42 1.01813465e+01 -1.05975992e+01 -8.74293809e+00 | 1.01813465e+01 -1.05975992e+01 -8.74293809e+00 43 3.67500732e+01 -5.43198266e+00 1.65773947e+01 | 3.67500732e+01 -5.43198266e+00 1.65773947e+01 44 1.84602923e+01 -2.67640037e+01 1.15843522e+01 | 1.84602923e+01 -2.67640037e+01 1.15843522e+01 45 2.13927475e+01 -6.88274100e+00 2.04214879e+01 | 2.13927475e+01 -6.88274100e+00 2.04214879e+01 46 6.84856062e+01 1.07098239e+02 -2.19428783e+01 | 6.84856062e+01 1.07098239e+02 -2.19428783e+01 47 7.47648289e+00 -1.85030957e+00 2.81663376e+01 | 7.47648289e+00 -1.85030957e+00 2.81663376e+01 48 -7.52060375e+01 7.10271999e+01 5.09277588e+01 | -7.52060375e+01 7.10271999e+01 5.09277588e+01 49 -2.43122904e+01 -4.62999190e-01 4.61237630e+01 | -2.43122904e+01 -4.62999190e-01 4.61237630e+01 50 -2.77574055e+01 4.93112127e+01 -1.93636315e+01 | -2.77574055e+01 4.93112127e+01 -1.93636315e+01 51 -5.25903813e+01 5.67284538e+01 -4.53512273e+01 | -5.25903813e+01 5.67284538e+01 -4.53512273e+01 52 -1.02509518e+01 -2.28898343e-01 1.91564244e+01 | -1.02509518e+01 -2.28898343e-01 1.91564244e+01 53 -2.61121888e+00 6.01583830e+00 2.58235015e+01 | -2.61121888e+00 6.01583830e+00 2.58235015e+01 54 -2.55418592e+01 1.00530560e+01 5.15420564e+00 | -2.55418592e+01 1.00530560e+01 5.15420564e+00 55 -1.87696209e+00 1.69046514e+01 2.01466243e+01 | -1.87696209e+00 1.69046514e+01 2.01466243e+01 56 -9.53254113e+00 -1.69193530e+00 -7.36340235e+00 | -9.53254113e+00 -1.69193530e+00 -7.36340235e+00 57 -8.91707765e+00 5.39520017e+01 1.30280048e+01 | -8.91707765e+00 5.39520017e+01 1.30280048e+01 58 1.80476505e+01 1.61443679e+01 1.46242255e+00 | 1.80476505e+01 1.61443679e+01 1.46242255e+00 59 1.42355306e+01 1.82128383e+01 6.02617476e+00 | 1.42355306e+01 1.82128383e+01 6.02617476e+00 60 4.27845513e+01 -3.23625299e+01 2.79393688e+01 | 4.27845513e+01 -3.23625299e+01 2.79393688e+01 61 1.78037626e+01 7.08664132e+00 1.39403446e+01 | 1.78037626e+01 7.08664132e+00 1.39403446e+01 62 5.36075291e+01 -8.38012817e+00 6.47334390e+01 | 5.36075291e+01 -8.38012817e+00 6.47334390e+01 63 6.29470410e+00 1.45803527e+01 1.90214507e+01 | 6.29470410e+00 1.45803527e+01 1.90214507e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [6, 21, 51, 19, 49, 60, 0, 54, 23, 13, 50, 43, 14, 9, 12, 26, 53, 58, 35, 3, 29, 1, 62, 8, 31, 27, 15, 25, 48, 20, 36, 24, 44, 46, 37, 18, 30, 34, 59, 57, 56, 63, 47, 11, 32, 61, 33, 42, 28, 4, 10, 2, 55, 16, 7, 52, 40, 39, 17, 38, 5, 45, 22, 41] 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)) = 7572.956190189128 V(r_1,...,r_N) = 7572.956190189144 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 -1.40592041e+01 -1.80584518e+01 -1.66648682e+01 | -1.40592041e+01 -1.80584518e+01 -1.66648682e+01 1 -1.02363848e+01 -2.10494739e+01 -1.33510698e+01 | -1.02363848e+01 -2.10494739e+01 -1.33510698e+01 2 -4.42520284e+00 -6.60092307e+00 -2.71405821e+01 | -4.42520284e+00 -6.60092307e+00 -2.71405821e+01 3 1.69117417e-01 1.88370288e+00 -2.02137131e+01 | 1.69117417e-01 1.88370288e+00 -2.02137131e+01 4 5.70859651e+00 -2.92000717e+00 -4.31838189e+00 | 5.70859651e+00 -2.92000717e+00 -4.31838189e+00 5 -1.96379688e+01 -5.47463302e+01 -5.50165402e+00 | -1.96379688e+01 -5.47463302e+01 -5.50165402e+00 6 -3.95391818e+01 -5.02654460e+00 -8.44181973e+00 | -3.95391818e+01 -5.02654460e+00 -8.44181973e+00 7 -1.05189151e+01 1.08726271e+00 -1.77395104e-01 | -1.05189151e+01 1.08726271e+00 -1.77395104e-01 8 -2.52429984e-01 -1.88756601e+01 -2.30089623e+01 | -2.52429984e-01 -1.88756601e+01 -2.30089623e+01 9 5.31736926e+00 -1.37890071e+01 -2.02901384e+01 | 5.31736926e+00 -1.37890071e+01 -2.02901384e+01 10 9.61361895e+00 -1.48273005e+01 -2.53071834e+01 | 9.61361895e+00 -1.48273005e+01 -2.53071834e+01 11 2.83411838e+01 -2.41634699e+00 -1.68573039e+01 | 2.83411838e+01 -2.41634699e+00 -1.68573039e+01 12 1.84071674e+01 -3.33985768e+01 -6.55977292e+00 | 1.84071674e+01 -3.33985768e+01 -6.55977292e+00 13 3.00878510e+01 -7.77611998e+00 -1.42378906e+01 | 3.00878510e+01 -7.77611998e+00 -1.42378906e+01 14 1.07245854e+01 -1.39368228e+00 -5.50705218e+00 | 1.07245854e+01 -1.39368228e+00 -5.50705218e+00 15 1.04203370e+01 -6.83957108e+00 8.61849125e-01 | 1.04203370e+01 -6.83957108e+00 8.61849125e-01 16 -2.44644442e+01 -6.93683581e+00 -3.22254661e+01 | -2.44644442e+01 -6.93683581e+00 -3.22254661e+01 17 -1.63738242e+01 1.62684271e+01 -9.11996871e+00 | -1.63738242e+01 1.62684271e+01 -9.11996871e+00 18 -1.19138300e+01 9.32245531e+00 -2.65726471e+01 | -1.19138300e+01 9.32245531e+00 -2.65726471e+01 19 2.44300986e+00 3.34855393e+01 -1.32625379e+01 | 2.44300986e+00 3.34855393e+01 -1.32625379e+01 20 -8.80505520e+00 1.10968738e+01 -1.32890817e+01 | -8.80505520e+00 1.10968738e+01 -1.32890817e+01 21 -1.70914724e+00 1.19409275e+01 -1.09635878e+01 | -1.70914724e+00 1.19409275e+01 -1.09635878e+01 22 -1.42631561e+01 3.58136516e+01 4.47918492e+00 | -1.42631561e+01 3.58136516e+01 4.47918492e+00 23 -1.88792227e+01 6.00677433e+00 -1.10811592e+01 | -1.88792227e+01 6.00677433e+00 -1.10811592e+01 24 -4.41584137e+00 -2.27395769e+00 -3.55828129e+01 | -4.41584137e+00 -2.27395769e+00 -3.55828129e+01 25 8.46252070e+00 1.31473574e+01 -1.18731299e+01 | 8.46252070e+00 1.31473574e+01 -1.18731299e+01 26 7.12579677e+00 7.79394285e+00 -2.85343534e+01 | 7.12579677e+00 7.79394285e+00 -2.85343534e+01 27 2.31336980e+01 2.19656170e+01 -7.44790304e-01 | 2.31336980e+01 2.19656170e+01 -7.44790304e-01 28 1.51378452e+01 9.75091137e+00 -7.94969021e+00 | 1.51378452e+01 9.75091137e+00 -7.94969021e+00 29 3.49994252e+01 1.00105872e+01 5.28917812e+00 | 3.49994252e+01 1.00105872e+01 5.28917812e+00 30 3.04669617e+00 1.13758204e+01 -5.64276583e+00 | 3.04669617e+00 1.13758204e+01 -5.64276583e+00 31 7.28281375e+00 2.48003208e+01 -6.08331129e+00 | 7.28281375e+00 2.48003208e+01 -6.08331129e+00 32 -1.85668668e+01 -1.87341841e+01 1.24341890e+00 | -1.85668668e+01 -1.87341841e+01 1.24341890e+00 33 -1.82403323e+01 -2.01034812e+01 1.50045807e+01 | -1.82403323e+01 -2.01034812e+01 1.50045807e+01 34 -1.04074027e+01 -5.57638352e+00 3.47906562e+00 | -1.04074027e+01 -5.57638352e+00 3.47906562e+00 35 -3.74719619e+00 -2.49054575e+00 9.15043673e+00 | -3.74719619e+00 -2.49054575e+00 9.15043673e+00 36 -2.92699777e+00 -2.67559961e+01 1.43984512e+01 | -2.92699777e+00 -2.67559961e+01 1.43984512e+01 37 -1.70065640e+00 -1.64509735e+01 2.58632441e+01 | -1.70065640e+00 -1.64509735e+01 2.58632441e+01 38 -2.81682699e+01 -9.78809599e+00 1.01232625e+01 | -2.81682699e+01 -9.78809599e+00 1.01232625e+01 39 -1.59597749e+01 -7.64493452e+00 3.47378609e+01 | -1.59597749e+01 -7.64493452e+00 3.47378609e+01 40 3.45249634e+00 -2.63336129e+01 4.10685354e+00 | 3.45249634e+00 -2.63336129e+01 4.10685354e+00 41 7.05426026e+00 -1.03481993e+01 1.05757880e+01 | 7.05426026e+00 -1.03481993e+01 1.05757880e+01 42 2.24148072e+01 -7.21216134e+00 5.25672353e+00 | 2.24148072e+01 -7.21216134e+00 5.25672353e+00 43 9.82586672e+00 1.02187686e+01 2.10711898e+01 | 9.82586672e+00 1.02187686e+01 2.10711898e+01 44 1.52414007e+01 -3.02356260e+01 1.30906652e+01 | 1.52414007e+01 -3.02356260e+01 1.30906652e+01 45 1.82942632e+01 -7.81139720e+00 1.73839986e+01 | 1.82942632e+01 -7.81139720e+00 1.73839986e+01 46 1.41462576e+00 -1.14303199e+01 1.64763987e+01 | 1.41462576e+00 -1.14303199e+01 1.64763987e+01 47 4.84430287e+00 -2.30314971e+00 2.83975399e+01 | 4.84430287e+00 -2.30314971e+00 2.83975399e+01 48 -3.06836830e+01 1.59217360e+00 3.15980708e+00 | -3.06836830e+01 1.59217360e+00 3.15980708e+00 49 -2.10905082e+01 8.19726996e+00 1.08164344e+01 | -2.10905082e+01 8.19726996e+00 1.08164344e+01 50 -1.43155487e+01 3.23267326e+01 4.84908825e+00 | -1.43155487e+01 3.23267326e+01 4.84908825e+00 51 -4.12867980e+00 2.84470051e+01 4.96240788e+00 | -4.12867980e+00 2.84470051e+01 4.96240788e+00 52 -1.21384321e+01 6.65505933e+00 1.56924264e+01 | -1.21384321e+01 6.65505933e+00 1.56924264e+01 53 -1.32987264e+00 7.35970646e+00 3.17755584e+01 | -1.32987264e+00 7.35970646e+00 3.17755584e+01 54 -2.59044753e+01 -5.82101755e-01 7.50237016e+00 | -2.59044753e+01 -5.82101755e-01 7.50237016e+00 55 -3.99060568e+00 2.61621586e+01 1.85841932e+01 | -3.99060568e+00 2.61621586e+01 1.85841932e+01 56 2.73076741e+00 -7.74137019e+00 3.01195252e+00 | 2.73076741e+00 -7.74137019e+00 3.01195252e+00 57 1.17316303e+01 1.35868696e+01 1.36145936e+01 | 1.17316303e+01 1.35868696e+01 1.36145936e+01 58 1.45486223e+01 1.88242430e+01 5.10348589e+00 | 1.45486223e+01 1.88242430e+01 5.10348589e+00 59 2.03945343e+01 1.58901198e+01 7.05462672e+00 | 2.03945343e+01 1.58901198e+01 7.05462672e+00 60 3.00251101e+01 -4.77346477e+00 -4.66570575e-01 | 3.00251101e+01 -4.77346477e+00 -4.66570575e-01 61 1.66228779e+01 7.38993264e+00 1.70841148e+01 | 1.66228779e+01 7.38993264e+00 1.70841148e+01 62 4.07819453e+00 1.30754374e+01 1.71996682e+01 | 4.07819453e+00 1.30754374e+01 1.71996682e+01 63 9.69771856e+00 1.77691385e+01 1.95692431e+01 | 9.69771856e+00 1.77691385e+01 1.95692431e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Si (Configuration in file "config-Si.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [60, 63, 21, 12, 27, 49, 41, 16, 56, 57, 36, 52, 3, 20, 48, 24, 7, 55, 29, 35, 13, 2, 45, 25, 15, 23, 46, 4, 58, 18, 53, 42, 43, 39, 51, 19, 10, 59, 62, 33, 61, 6, 31, 32, 50, 22, 26, 54, 14, 5, 44, 34, 11, 30, 47, 17, 8, 9, 28, 37, 0, 40, 38, 1] 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)) = 29297.135974141067 V(r_1,...,r_N) = 29297.135974141023 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -6.94339248e+01 -5.85580650e+01 -5.86642937e+01 | -6.94339248e+01 -5.85580650e+01 -5.86642937e+01 1 -3.91089433e+01 -4.03205104e+01 -4.17396203e+01 | -3.91089433e+01 -4.03205104e+01 -4.17396203e+01 2 -3.07655981e+01 -3.29670276e+01 -1.07679235e+02 | -3.07655981e+01 -3.29670276e+01 -1.07679235e+02 3 -2.36069085e+01 -1.71803323e+01 -6.36954497e+01 | -2.36069085e+01 -1.71803323e+01 -6.36954497e+01 4 -3.39466863e+01 -9.86560654e+01 -3.37579543e+01 | -3.39466863e+01 -9.86560654e+01 -3.37579543e+01 5 -1.77663201e+01 -7.17983077e+01 -5.10521430e-01 | -1.77663201e+01 -7.17983077e+01 -5.10521430e-01 6 -8.87251351e+01 -2.10960596e+01 -2.70560099e+01 | -8.87251351e+01 -2.10960596e+01 -2.70560099e+01 7 -7.23866267e+01 -1.65560611e+01 -1.92302309e+01 | -7.23866267e+01 -1.65560611e+01 -1.92302309e+01 8 9.33786617e-02 -8.02380902e+01 -9.91713008e+01 | 9.33786617e-02 -8.02380902e+01 -9.91713008e+01 9 4.68900597e+01 -7.13225076e+01 -3.41914982e+01 | 4.68900597e+01 -7.13225076e+01 -3.41914982e+01 10 6.16558199e+01 -2.38728409e+01 -8.27735842e+01 | 6.16558199e+01 -2.38728409e+01 -8.27735842e+01 11 9.33188848e+01 -6.52662909e+00 -5.86623265e+01 | 9.33188848e+01 -6.52662909e+00 -5.86623265e+01 12 5.80883534e+01 -8.33841437e+01 -2.14806200e+01 | 5.80883534e+01 -8.33841437e+01 -2.14806200e+01 13 8.56551769e+01 -5.08794175e+01 -6.97941374e+00 | 8.56551769e+01 -5.08794175e+01 -6.97941374e+00 14 1.60238599e+01 -3.70700277e+01 -3.17624202e+01 | 1.60238599e+01 -3.70700277e+01 -3.17624202e+01 15 4.07633201e+01 -2.34489506e+01 -2.16878967e+01 | 4.07633201e+01 -2.34489506e+01 -2.16878967e+01 16 -6.70692087e+01 8.99792529e+00 -6.43690930e+01 | -6.70692087e+01 8.99792529e+00 -6.43690930e+01 17 -6.52543609e+01 3.89137941e+01 -5.49216681e+01 | -6.52543609e+01 3.89137941e+01 -5.49216681e+01 18 -2.66927518e+01 4.92401655e+01 -8.77484981e+01 | -2.66927518e+01 4.92401655e+01 -8.77484981e+01 19 -1.23028967e+01 9.33481148e+01 -4.70851655e+01 | -1.23028967e+01 9.33481148e+01 -4.70851655e+01 20 -3.87259227e+01 2.05937504e+00 -4.16543355e+01 | -3.87259227e+01 2.05937504e+00 -4.16543355e+01 21 -2.25716124e+01 5.68768304e+01 -1.82673124e+01 | -2.25716124e+01 5.68768304e+01 -1.82673124e+01 22 -8.39908524e+01 5.13214522e+01 -2.77884167e+01 | -8.39908524e+01 5.13214522e+01 -2.77884167e+01 23 -6.54785798e+01 8.32575830e+01 -5.47860210e+00 | -6.54785798e+01 8.32575830e+01 -5.47860210e+00 24 1.78605435e+01 1.64056025e+01 -1.07662206e+02 | 1.78605435e+01 1.64056025e+01 -1.07662206e+02 25 2.89495268e+01 3.06095895e+01 -8.24076090e+01 | 2.89495268e+01 3.06095895e+01 -8.24076090e+01 26 4.63523588e+01 5.70333244e+01 -8.74611198e+01 | 4.63523588e+01 5.70333244e+01 -8.74611198e+01 27 7.01766022e+01 6.55051417e+01 -3.32261773e+01 | 7.01766022e+01 6.55051417e+01 -3.32261773e+01 28 6.96561305e+01 1.54383645e+01 -3.92812605e+01 | 6.96561305e+01 1.54383645e+01 -3.92812605e+01 29 1.03532988e+02 3.30692083e+01 -1.40254174e+01 | 1.03532988e+02 3.30692083e+01 -1.40254174e+01 30 2.02213096e+01 7.10176146e+01 -2.87218363e+01 | 2.02213096e+01 7.10176146e+01 -2.87218363e+01 31 2.66626644e+01 9.82341513e+01 -1.74927848e+00 | 2.66626644e+01 9.82341513e+01 -1.74927848e+00 32 -6.34379406e+01 -7.15905361e+01 -1.96918534e-01 | -6.34379406e+01 -7.15905361e+01 -1.96918534e-01 33 -5.33477045e+01 -6.04888075e+01 2.47201405e+01 | -5.33477045e+01 -6.04888075e+01 2.47201405e+01 34 -4.47288988e+01 -7.24366370e+01 -6.90692229e+00 | -4.47288988e+01 -7.24366370e+01 -6.90692229e+00 35 -6.13650177e+00 -1.51261882e+00 6.29350645e+01 | -6.13650177e+00 -1.51261882e+00 6.29350645e+01 36 -2.72118209e+01 -8.81358611e+01 5.14121647e+01 | -2.72118209e+01 -8.81358611e+01 5.14121647e+01 37 -2.31508137e+01 -5.11142811e+01 8.74115321e+01 | -2.31508137e+01 -5.11142811e+01 8.74115321e+01 38 -9.62650510e+01 -1.85505935e+01 4.84113464e+01 | -9.62650510e+01 -1.85505935e+01 4.84113464e+01 39 -4.73880975e+01 -7.80094930e+00 8.68750351e+01 | -4.73880975e+01 -7.80094930e+00 8.68750351e+01 40 8.21760579e+00 -9.89906145e+01 1.89088463e+01 | 8.21760579e+00 -9.89906145e+01 1.89088463e+01 41 3.77930664e+01 -7.12005352e+01 2.58093040e+01 | 3.77930664e+01 -7.12005352e+01 2.58093040e+01 42 6.82743342e+01 -2.53380297e+01 -7.84574251e-01 | 6.82743342e+01 -2.53380297e+01 -7.84574251e-01 43 1.07510220e+02 -2.08318393e+01 2.88866393e+01 | 1.07510220e+02 -2.08318393e+01 2.88866393e+01 44 3.72115638e+01 -9.36205642e+01 4.60541935e+01 | 3.72115638e+01 -9.36205642e+01 4.60541935e+01 45 7.78737801e+01 -3.00942051e+01 7.16450123e+01 | 7.78737801e+01 -3.00942051e+01 7.16450123e+01 46 1.51114715e+01 -3.98354543e+01 6.69577398e+01 | 1.51114715e+01 -3.98354543e+01 6.69577398e+01 47 2.93913367e+01 -2.20266758e+00 1.01864094e+02 | 2.93913367e+01 -2.20266758e+00 1.01864094e+02 48 -1.03544875e+02 1.04243337e+01 2.00971515e+01 | -1.03544875e+02 1.04243337e+01 2.00971515e+01 49 -6.53432738e+01 3.48475775e+01 4.33030445e+01 | -6.53432738e+01 3.48475775e+01 4.33030445e+01 50 -1.98850365e+01 7.26885734e+01 6.86957675e+00 | -1.98850365e+01 7.26885734e+01 6.86957675e+00 51 -1.15266694e+01 9.72775345e+01 3.67747455e+01 | -1.15266694e+01 9.72775345e+01 3.67747455e+01 52 -3.67188036e+01 2.50707027e+01 7.97516669e+01 | -3.67188036e+01 2.50707027e+01 7.97516669e+01 53 -1.40527826e+01 2.52256955e+01 1.01657048e+02 | -1.40527826e+01 2.52256955e+01 1.01657048e+02 54 -8.20921469e+01 4.39518489e+01 4.11957525e+01 | -8.20921469e+01 4.39518489e+01 4.11957525e+01 55 -3.12818339e+01 5.62933420e+01 6.66000265e+01 | -3.12818339e+01 5.62933420e+01 6.66000265e+01 56 7.93452187e+00 1.75249509e+01 1.16483631e+01 | 7.93452187e+00 1.75249509e+01 1.16483631e+01 57 3.17012481e+01 2.92556687e+01 3.98308580e+01 | 3.17012481e+01 2.92556687e+01 3.98308580e+01 58 5.48277440e+01 6.26921070e+01 2.10583698e+01 | 5.48277440e+01 6.26921070e+01 2.10583698e+01 59 6.29908548e+01 5.98109937e+01 2.58026461e+01 | 6.29908548e+01 5.98109937e+01 2.58026461e+01 60 6.74064016e+01 2.14534463e+01 5.48321347e+01 | 6.74064016e+01 2.14534463e+01 5.48321347e+01 61 6.21336102e+01 3.26349185e+01 6.92631762e+01 | 6.21336102e+01 3.26349185e+01 6.92631762e+01 62 1.01787473e+01 5.96135242e+01 5.46703269e+01 | 1.01787473e+01 5.96135242e+01 5.46703269e+01 63 1.94810949e+01 6.75257758e+01 6.35327878e+01 | 1.94810949e+01 6.75257758e+01 6.35327878e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Al Ca O Si (Configuration in file "config-AlCaOSi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [55, 23, 10, 17, 47, 58, 46, 48, 13, 52, 2, 43, 62, 8, 38, 63, 36, 3, 56, 35, 21, 20, 51, 1, 34, 49, 61, 59, 45, 40, 44, 60, 57, 42, 24, 19, 16, 54, 14, 53, 29, 50, 33, 11, 30, 28, 6, 4, 7, 25, 41, 22, 9, 39, 37, 0, 18, 32, 5, 27, 31, 26, 12, 15] 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)) = 5639.926091116476 V(r_1,...,r_N) = 5639.926091116473 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 -1.42186692e+01 -2.30031742e+01 -2.59859887e+01 | -1.42186692e+01 -2.30031742e+01 -2.59859887e+01 1 -2.01067901e+01 -6.31467456e+00 -2.33176111e+01 | -2.01067901e+01 -6.31467456e+00 -2.33176111e+01 2 8.57331719e+00 2.17415132e+00 -3.97193339e+01 | 8.57331719e+00 2.17415132e+00 -3.97193339e+01 3 1.74517141e+01 -9.04616966e+00 6.55254675e+00 | 1.74517141e+01 -9.04616966e+00 6.55254675e+00 4 -6.61319572e+00 -4.66170847e+01 -2.72120997e+01 | -6.61319572e+00 -4.66170847e+01 -2.72120997e+01 5 9.07590955e-01 8.27281154e+00 -5.41222700e+00 | 9.07590955e-01 8.27281154e+00 -5.41222700e+00 6 -3.39709463e+01 -6.33533068e+00 -1.66547920e+01 | -3.39709463e+01 -6.33533068e+00 -1.66547920e+01 7 4.53747283e+01 -4.99736738e+01 -7.50723447e+01 | 4.53747283e+01 -4.99736738e+01 -7.50723447e+01 8 -6.09124971e+00 1.34966165e+01 1.53454382e+01 | -6.09124971e+00 1.34966165e+01 1.53454382e+01 9 6.67557089e+00 -2.10809102e+01 -1.59082564e+01 | 6.67557089e+00 -2.10809102e+01 -1.59082564e+01 10 8.99399528e+00 -1.83268869e+01 -5.20242297e+01 | 8.99399528e+00 -1.83268869e+01 -5.20242297e+01 11 4.14205031e+01 -1.05548073e+01 -1.11924702e+01 | 4.14205031e+01 -1.05548073e+01 -1.11924702e+01 12 2.89936269e+01 4.24238391e+01 9.77498270e+01 | 2.89936269e+01 4.24238391e+01 9.77498270e+01 13 -6.01461308e+01 -5.81575692e+00 -8.27512959e+01 | -6.01461308e+01 -5.81575692e+00 -8.27512959e+01 14 -2.06547753e+00 2.34391657e+00 -3.07812079e+01 | -2.06547753e+00 2.34391657e+00 -3.07812079e+01 15 9.42104668e+00 -8.36019715e+00 -9.65604333e+00 | 9.42104668e+00 -8.36019715e+00 -9.65604333e+00 16 -1.33538536e+01 8.07293962e-01 -1.98497766e+01 | -1.33538536e+01 8.07293962e-01 -1.98497766e+01 17 1.30905225e+01 3.53532454e+00 4.10015930e+00 | 1.30905225e+01 3.53532454e+00 4.10015930e+00 18 -7.13168276e+00 8.08629352e+00 -1.62387839e+01 | -7.13168276e+00 8.08629352e+00 -1.62387839e+01 19 -5.93048654e+00 1.22380445e+01 -1.40027872e+01 | -5.93048654e+00 1.22380445e+01 -1.40027872e+01 20 -7.37746580e+00 -2.36340786e+01 3.06658408e+01 | -7.37746580e+00 -2.36340786e+01 3.06658408e+01 21 1.52930932e+01 -8.80202845e+00 1.60296509e+01 | 1.52930932e+01 -8.80202845e+00 1.60296509e+01 22 -1.80302225e+01 1.32331262e+01 -6.79287891e+00 | -1.80302225e+01 1.32331262e+01 -6.79287891e+00 23 -3.16616761e+00 2.33271829e+01 -6.96367691e+00 | -3.16616761e+00 2.33271829e+01 -6.96367691e+00 24 -3.01885965e+00 -9.40291456e+00 3.03044807e+01 | -3.01885965e+00 -9.40291456e+00 3.03044807e+01 25 -6.29117045e+00 1.64966047e+01 -2.45690149e+01 | -6.29117045e+00 1.64966047e+01 -2.45690149e+01 26 2.15048717e+01 2.97458660e+01 -2.03551059e+01 | 2.15048717e+01 2.97458660e+01 -2.03551059e+01 27 -1.32266913e+01 -1.92676516e+01 2.39369746e+00 | -1.32266913e+01 -1.92676516e+01 2.39369746e+00 28 1.24675016e+01 7.43851913e+00 -1.45487526e+01 | 1.24675016e+01 7.43851913e+00 -1.45487526e+01 29 4.46195747e+01 2.74048690e+01 -2.29128705e+00 | 4.46195747e+01 2.74048690e+01 -2.29128705e+00 30 -3.38643576e+02 -4.38168749e+02 -2.66630144e+02 | -3.38643576e+02 -4.38168749e+02 -2.66630144e+02 31 3.37133712e+02 4.37902859e+02 2.73063392e+02 | 3.37133712e+02 4.37902859e+02 2.73063392e+02 32 -1.92251256e+01 -2.11717608e+01 9.95576703e-01 | -1.92251256e+01 -2.11717608e+01 9.95576703e-01 33 -1.91720579e+01 -1.38813769e+01 1.20200041e+01 | -1.91720579e+01 -1.38813769e+01 1.20200041e+01 34 -1.72873296e+01 -1.17023820e+01 -6.97831911e+00 | -1.72873296e+01 -1.17023820e+01 -6.97831911e+00 35 1.25401245e+01 6.08142366e+00 5.46257442e+00 | 1.25401245e+01 6.08142366e+00 5.46257442e+00 36 -5.98716790e+00 -2.97111502e+01 1.33357944e+01 | -5.98716790e+00 -2.97111502e+01 1.33357944e+01 37 -1.12897311e+01 -3.05376900e+01 5.06466914e+01 | -1.12897311e+01 -3.05376900e+01 5.06466914e+01 38 -3.51485978e+01 -8.39224927e+00 1.95032939e+01 | -3.51485978e+01 -8.39224927e+00 1.95032939e+01 39 -9.04999413e+00 6.39869992e-01 2.52438627e+01 | -9.04999413e+00 6.39869992e-01 2.52438627e+01 40 3.06331302e+01 -4.66665440e+01 2.33439620e+00 | 3.06331302e+01 -4.66665440e+01 2.33439620e+00 41 -1.95103749e+01 2.76291173e+01 -8.17681754e-01 | -1.95103749e+01 2.76291173e+01 -8.17681754e-01 42 3.50499352e+01 -4.12220597e+01 -3.34616356e+00 | 3.50499352e+01 -4.12220597e+01 -3.34616356e+00 43 3.56284931e+01 1.06506422e+01 1.49525224e+01 | 3.56284931e+01 1.06506422e+01 1.49525224e+01 44 1.01899530e+01 -2.01021412e+01 7.89375457e+00 | 1.01899530e+01 -2.01021412e+01 7.89375457e+00 45 1.92870459e+01 -4.34417764e+00 1.35055191e+01 | 1.92870459e+01 -4.34417764e+00 1.35055191e+01 46 3.19736752e+01 -2.68965274e+01 7.71763168e+00 | 3.19736752e+01 -2.68965274e+01 7.71763168e+00 47 2.20945004e+01 1.34721286e+01 3.05952445e+01 | 2.20945004e+01 1.34721286e+01 3.05952445e+01 48 -7.58361498e+01 7.21777418e+01 3.77513891e+01 | -7.58361498e+01 7.21777418e+01 3.77513891e+01 49 -7.59153591e+00 -6.90640977e+00 -8.80970640e+00 | -7.59153591e+00 -6.90640977e+00 -8.80970640e+00 50 -4.29921583e+00 -1.47890968e+01 9.10599501e+00 | -4.29921583e+00 -1.47890968e+01 9.10599501e+00 51 1.72896524e-01 2.18080616e+01 -1.02861446e+00 | 1.72896524e-01 2.18080616e+01 -1.02861446e+00 52 -2.90695753e+01 -1.42193066e+01 8.45295188e+00 | -2.90695753e+01 -1.42193066e+01 8.45295188e+00 53 -2.79812432e+01 1.43173169e+01 3.78324082e+01 | -2.79812432e+01 1.43173169e+01 3.78324082e+01 54 -3.37376425e+01 6.53366253e+01 3.34917902e+01 | -3.37376425e+01 6.53366253e+01 3.34917902e+01 55 -7.54408817e+00 2.13494398e+01 1.79810512e+01 | -7.54408817e+00 2.13494398e+01 1.79810512e+01 56 -1.11914161e+01 2.11549810e+01 -1.59252060e+01 | -1.11914161e+01 2.11549810e+01 -1.59252060e+01 57 1.18005561e+01 -1.51514232e+01 -3.99832373e+01 | 1.18005561e+01 -1.51514232e+01 -3.99832373e+01 58 2.05771259e+01 3.38082915e+01 8.89315408e+00 | 2.05771259e+01 3.38082915e+01 8.89315408e+00 59 -1.44324405e+01 -1.81152351e+01 -4.56565014e+00 | -1.44324405e+01 -1.81152351e+01 -4.56565014e+00 60 -1.35256602e+01 -1.06874366e+01 -9.79124804e+00 | -1.35256602e+01 -1.06874366e+01 -9.79124804e+00 61 2.43210511e+01 1.48935065e+01 1.52154316e+01 | 2.43210511e+01 1.48935065e+01 1.52154316e+01 62 4.29435591e+01 4.50025632e+01 3.26443448e+01 | 4.29435591e+01 4.50025632e+01 3.26443448e+01 63 1.21285668e+01 2.19520278e+01 1.73955204e+01 | 1.21285668e+01 2.19520278e+01 1.73955204e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute.