!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Supported species : Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr 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 = [7, 6, 20, 18, 15, 44, 1, 0, 31, 32, 49, 27, 46, 57, 38, 4, 34, 24, 3, 29, 2, 35, 25, 52, 17, 22, 47, 11, 60, 19, 41, 8, 9, 51, 16, 21, 43, 48, 14, 61, 45, 30, 54, 36, 5, 40, 12, 26, 37, 10, 62, 33, 23, 59, 42, 56, 55, 13, 63, 53, 28, 39, 50, 58] 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)) = 160.3764869277354 V(r_1,...,r_N) = 160.3764869277353 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 -5.22402049e+00 -3.55411082e+00 -4.50354639e+00 | -5.22402049e+00 -3.55411082e+00 -4.50354639e+00 1 -1.20066511e+01 -3.52038746e+01 2.60134986e+01 | -1.20066511e+01 -3.52038746e+01 2.60134986e+01 2 -2.16945300e+00 1.31784007e+01 -4.54201152e+01 | -2.16945300e+00 1.31784007e+01 -4.54201152e+01 3 1.67935451e+01 2.29032258e+01 1.78422329e+01 | 1.67935451e+01 2.29032258e+01 1.78422329e+01 4 -1.66052226e+00 -6.83804841e+00 -4.67011890e+00 | -1.66052226e+00 -6.83804841e+00 -4.67011890e+00 5 7.98149647e+00 7.14250914e+00 4.49297918e-01 | 7.98149647e+00 7.14250914e+00 4.49297918e-01 6 -4.05254702e+00 -2.55416018e+00 -3.21803283e+00 | -4.05254702e+00 -2.55416018e+00 -3.21803283e+00 7 -3.34139449e+01 8.78141992e+01 -5.22789575e+01 | -3.34139449e+01 8.78141992e+01 -5.22789575e+01 8 -5.80121817e+00 -1.48487448e+00 -5.39899807e+00 | -5.80121817e+00 -1.48487448e+00 -5.39899807e+00 9 -1.43947896e+01 1.05948946e+01 -6.73894372e+00 | -1.43947896e+01 1.05948946e+01 -6.73894372e+00 10 -1.22813557e+01 -1.19987246e+01 -1.13531128e+01 | -1.22813557e+01 -1.19987246e+01 -1.13531128e+01 11 1.33664432e+01 1.35768011e+01 9.38351109e+00 | 1.33664432e+01 1.35768011e+01 9.38351109e+00 12 1.30252944e+01 -1.76077487e+01 1.03118670e+01 | 1.30252944e+01 -1.76077487e+01 1.03118670e+01 13 4.14933603e+01 -4.91947148e+00 -3.12549963e+01 | 4.14933603e+01 -4.91947148e+00 -3.12549963e+01 14 -2.21547033e+00 -1.64192234e+00 -4.29623260e+00 | -2.21547033e+00 -1.64192234e+00 -4.29623260e+00 15 1.92415528e+00 1.38139036e+00 6.03771815e+00 | 1.92415528e+00 1.38139036e+00 6.03771815e+00 16 -3.09923199e+01 -1.10752891e+01 -2.95147517e+01 | -3.09923199e+01 -1.10752891e+01 -2.95147517e+01 17 2.92072866e+01 7.45884291e+00 3.18909587e+01 | 2.92072866e+01 7.45884291e+00 3.18909587e+01 18 7.17226870e-01 1.82810074e+00 -3.01588419e+00 | 7.17226870e-01 1.82810074e+00 -3.01588419e+00 19 -6.09487686e+01 3.86673167e+01 -4.08949888e+01 | -6.09487686e+01 3.86673167e+01 -4.08949888e+01 20 -2.06186613e+01 -1.15708475e+01 -1.71262285e+01 | -2.06186613e+01 -1.15708475e+01 -1.71262285e+01 21 2.70402392e+01 1.91243895e+01 9.45011376e+00 | 2.70402392e+01 1.91243895e+01 9.45011376e+00 22 -6.96646386e+00 -1.11905376e+01 -1.98564357e+01 | -6.96646386e+00 -1.11905376e+01 -1.98564357e+01 23 7.28128738e+00 1.10085066e+01 2.03761120e+01 | 7.28128738e+00 1.10085066e+01 2.03761120e+01 24 -5.24063260e+00 -4.65259448e+00 -5.56403711e+00 | -5.24063260e+00 -4.65259448e+00 -5.56403711e+00 25 -1.61526305e+01 2.09420153e+01 -1.03509028e+01 | -1.61526305e+01 2.09420153e+01 -1.03509028e+01 26 -6.20421712e+00 9.63733551e-01 -7.37027785e+00 | -6.20421712e+00 9.63733551e-01 -7.37027785e+00 27 6.93550584e+00 3.37977413e+00 5.18891789e+00 | 6.93550584e+00 3.37977413e+00 5.18891789e+00 28 1.74703603e+01 -2.48250103e+01 1.39213418e+01 | 1.74703603e+01 -2.48250103e+01 1.39213418e+01 29 5.41794039e+00 4.69900908e+00 2.55204763e+00 | 5.41794039e+00 4.69900908e+00 2.55204763e+00 30 5.98872688e+01 -3.58036816e+01 3.78594130e+01 | 5.98872688e+01 -3.58036816e+01 3.78594130e+01 31 -2.64215133e+01 1.16612017e+01 -1.43902002e+01 | -2.64215133e+01 1.16612017e+01 -1.43902002e+01 32 -6.31232284e+00 -4.00523815e-01 -1.55813122e+00 | -6.31232284e+00 -4.00523815e-01 -1.55813122e+00 33 -1.11622562e+01 9.55559664e+00 -4.79136200e+00 | -1.11622562e+01 9.55559664e+00 -4.79136200e+00 34 3.63136690e+01 -9.56449807e+01 5.14125517e+01 | 3.63136690e+01 -9.56449807e+01 5.14125517e+01 35 -4.88249112e-01 -7.38797116e+00 6.27953424e+00 | -4.88249112e-01 -7.38797116e+00 6.27953424e+00 36 1.07997950e+01 -9.56208433e+00 8.44141155e+00 | 1.07997950e+01 -9.56208433e+00 8.44141155e+00 37 -7.73952552e+00 -6.88744182e+00 3.44771990e+00 | -7.73952552e+00 -6.88744182e+00 3.44771990e+00 38 -1.33852774e+01 -7.65794965e+00 -1.00297193e+01 | -1.33852774e+01 -7.65794965e+00 -1.00297193e+01 39 -1.17618546e+01 -1.26458155e+01 2.52675908e+01 | -1.17618546e+01 -1.26458155e+01 2.52675908e+01 40 1.43745568e+00 -2.13239964e+00 2.26642692e+00 | 1.43745568e+00 -2.13239964e+00 2.26642692e+00 41 -2.98468784e+01 4.73718008e+01 -3.11624929e+01 | -2.98468784e+01 4.73718008e+01 -3.11624929e+01 42 -3.75922422e+01 4.38358860e+00 2.83825175e+01 | -3.75922422e+01 4.38358860e+00 2.83825175e+01 43 3.91175383e+00 6.84388018e+00 6.38829828e+00 | 3.91175383e+00 6.84388018e+00 6.38829828e+00 44 3.14794010e+01 -5.26751982e+01 2.57758235e+01 | 3.14794010e+01 -5.26751982e+01 2.57758235e+01 45 1.09139754e-01 1.06160475e+00 6.60586314e-01 | 1.09139754e-01 1.06160475e+00 6.60586314e-01 46 4.68852201e+00 8.78519414e+00 1.08787455e+00 | 4.68852201e+00 8.78519414e+00 1.08787455e+00 47 2.27944227e+01 -1.98048363e+01 1.88171260e+00 | 2.27944227e+01 -1.98048363e+01 1.88171260e+00 48 -1.66677986e+01 -1.29559573e+01 -9.14635602e+00 | -1.66677986e+01 -1.29559573e+01 -9.14635602e+00 49 9.07378376e+00 1.69622495e+01 1.38611403e+01 | 9.07378376e+00 1.69622495e+01 1.38611403e+01 50 -1.53292147e+01 -1.76375527e+01 -1.80349056e+01 | -1.53292147e+01 -1.76375527e+01 -1.80349056e+01 51 1.28068869e+01 1.97387030e+01 1.83183772e+01 | 1.28068869e+01 1.97387030e+01 1.83183772e+01 52 1.99348132e+01 2.41795360e+01 -1.41318869e+01 | 1.99348132e+01 2.41795360e+01 -1.41318869e+01 53 -1.91449468e+01 2.30998536e+01 8.69245029e-01 | -1.91449468e+01 2.30998536e+01 8.69245029e-01 54 -3.90633187e-01 1.34493099e+00 1.20177827e+00 | -3.90633187e-01 1.34493099e+00 1.20177827e+00 55 2.09823862e-01 -6.34985562e-01 -7.12751426e-01 | 2.09823862e-01 -6.34985562e-01 -7.12751426e-01 56 1.71392382e+00 -1.66046179e+00 -7.77323908e-01 | 1.71392382e+00 -1.66046179e+00 -7.77323908e-01 57 2.97207570e+01 -4.50349788e+01 -5.37246965e+01 | 2.97207570e+01 -4.50349788e+01 -5.37246965e+01 58 2.88588806e+01 -9.83841095e+00 1.70494336e+01 | 2.88588806e+01 -9.83841095e+00 1.70494336e+01 59 -9.12734641e-01 -7.31172534e-01 3.78052953e-01 | -9.12734641e-01 -7.31172534e-01 3.78052953e-01 60 -2.35979030e+00 -5.46133498e+00 -1.20395988e+01 | -2.35979030e+00 -5.46133498e+00 -1.20395988e+01 61 3.18419636e+00 6.37335626e+00 1.29444023e+01 | 3.18419636e+00 6.37335626e+00 1.29444023e+01 62 -2.62194945e+01 4.83390773e+01 5.67220835e+01 | -2.62194945e+01 4.83390773e+01 5.67220835e+01 63 4.99764006e-01 -6.88731012e-01 -5.87605601e-01 | 4.99764006e-01 -6.88731012e-01 -5.87605601e-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 = [21, 4, 18, 19, 1, 26, 32, 62, 51, 39, 49, 59, 35, 29, 37, 22, 41, 31, 2, 3, 25, 0, 15, 45, 46, 20, 5, 52, 44, 13, 50, 17, 6, 63, 53, 12, 38, 14, 36, 9, 61, 16, 56, 55, 28, 23, 24, 60, 54, 10, 30, 8, 27, 34, 48, 43, 42, 58, 57, 11, 47, 40, 7, 33] 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)) = -90.51077543077427 V(r_1,...,r_N) = -90.51077543077426 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 -1.07452125e+01 -7.68493010e+00 -1.57515886e+01 | -1.07452125e+01 -7.68493010e+00 -1.57515886e+01 1 1.13166317e+01 6.30555544e+00 1.35459508e+01 | 1.13166317e+01 6.30555544e+00 1.35459508e+01 2 -2.81875763e+00 -4.74101375e+00 -2.03964703e+00 | -2.81875763e+00 -4.74101375e+00 -2.03964703e+00 3 1.70582010e+00 4.03844033e+00 2.40699942e+00 | 1.70582010e+00 4.03844033e+00 2.40699942e+00 4 1.28944480e+00 -6.29421797e-01 9.25140948e-01 | 1.28944480e+00 -6.29421797e-01 9.25140948e-01 5 4.49917490e+00 -3.72673131e+00 -4.19924188e+00 | 4.49917490e+00 -3.72673131e+00 -4.19924188e+00 6 -1.40201429e+00 2.61787617e+00 1.68985318e+00 | -1.40201429e+00 2.61787617e+00 1.68985318e+00 7 -2.53068033e+00 3.39994757e+00 -1.85991633e+00 | -2.53068033e+00 3.39994757e+00 -1.85991633e+00 8 -4.93449476e+00 -1.28025214e+01 -5.70596578e+00 | -4.93449476e+00 -1.28025214e+01 -5.70596578e+00 9 -1.96047726e-02 1.38598092e+01 3.55472272e+00 | -1.96047726e-02 1.38598092e+01 3.55472272e+00 10 1.46560011e+00 1.42699826e+00 -7.21879636e-01 | 1.46560011e+00 1.42699826e+00 -7.21879636e-01 11 -1.50721767e-01 -1.64952860e-01 -9.52994151e-02 | -1.50721767e-01 -1.64952860e-01 -9.52994151e-02 12 1.36964187e+00 -2.64045464e+00 3.25094311e+00 | 1.36964187e+00 -2.64045464e+00 3.25094311e+00 13 1.31957159e+00 -3.70681848e+00 -5.82417323e+00 | 1.31957159e+00 -3.70681848e+00 -5.82417323e+00 14 -5.70579791e+00 -6.49053048e-01 -4.00739739e+00 | -5.70579791e+00 -6.49053048e-01 -4.00739739e+00 15 6.77719171e+00 -3.66608936e-01 -1.06887893e-01 | 6.77719171e+00 -3.66608936e-01 -1.06887893e-01 16 7.17511341e-01 -5.60297702e-01 5.77334211e-01 | 7.17511341e-01 -5.60297702e-01 5.77334211e-01 17 -1.12222288e+00 -1.53751774e+00 9.59117007e-02 | -1.12222288e+00 -1.53751774e+00 9.59117007e-02 18 1.05974387e+00 -2.23127742e+00 -2.30147085e+00 | 1.05974387e+00 -2.23127742e+00 -2.30147085e+00 19 3.89904892e-01 2.70631333e+00 1.72445980e+00 | 3.89904892e-01 2.70631333e+00 1.72445980e+00 20 -3.65468407e+00 -2.68144995e+00 -2.42597040e+00 | -3.65468407e+00 -2.68144995e+00 -2.42597040e+00 21 1.52239884e+00 -5.15185070e-01 4.85699718e+00 | 1.52239884e+00 -5.15185070e-01 4.85699718e+00 22 -1.73791315e+00 -2.12223577e-01 -5.90389576e-01 | -1.73791315e+00 -2.12223577e-01 -5.90389576e-01 23 -5.25330329e-01 6.90232770e-01 -9.49432012e-01 | -5.25330329e-01 6.90232770e-01 -9.49432012e-01 24 1.21604334e+00 1.09687001e+00 -2.83234629e-01 | 1.21604334e+00 1.09687001e+00 -2.83234629e-01 25 -3.22262786e-01 -1.67660923e+00 -9.28410654e-01 | -3.22262786e-01 -1.67660923e+00 -9.28410654e-01 26 5.26326325e-01 9.84740711e-01 -1.45238262e+00 | 5.26326325e-01 9.84740711e-01 -1.45238262e+00 27 -3.27323044e-01 -5.47073464e-01 7.93843185e-01 | -3.27323044e-01 -5.47073464e-01 7.93843185e-01 28 -6.28815580e+00 -7.46445669e+00 -2.26913262e+00 | -6.28815580e+00 -7.46445669e+00 -2.26913262e+00 29 9.30028775e+00 4.49148062e+00 1.53618891e+00 | 9.30028775e+00 4.49148062e+00 1.53618891e+00 30 1.19765859e+00 3.36091955e+00 -3.94097211e+00 | 1.19765859e+00 3.36091955e+00 -3.94097211e+00 31 -6.51869989e+00 5.76854403e+00 -5.72071327e+00 | -6.51869989e+00 5.76854403e+00 -5.72071327e+00 32 -1.86517353e+00 -1.13363396e+01 -7.95494879e+00 | -1.86517353e+00 -1.13363396e+01 -7.95494879e+00 33 1.61668083e+00 1.03444535e+01 8.53227808e+00 | 1.61668083e+00 1.03444535e+01 8.53227808e+00 34 -3.67019549e+00 1.85129930e+00 5.57259322e+00 | -3.67019549e+00 1.85129930e+00 5.57259322e+00 35 -5.03789669e+00 5.03756461e+00 -5.92393032e+00 | -5.03789669e+00 5.03756461e+00 -5.92393032e+00 36 3.13403853e-02 7.11593945e-01 -6.77445689e-01 | 3.13403853e-02 7.11593945e-01 -6.77445689e-01 37 -2.16988405e-01 -2.98659851e-02 -3.14705942e-01 | -2.16988405e-01 -2.98659851e-02 -3.14705942e-01 38 2.17001761e-01 9.43136633e-01 1.96113717e-01 | 2.17001761e-01 9.43136633e-01 1.96113717e-01 39 -5.15294452e-01 -6.15637628e-01 1.61219948e-01 | -5.15294452e-01 -6.15637628e-01 1.61219948e-01 40 -1.27675234e+00 -5.75350562e+00 -3.44106774e-01 | -1.27675234e+00 -5.75350562e+00 -3.44106774e-01 41 2.52142312e+00 3.57556373e+00 1.50326799e+00 | 2.52142312e+00 3.57556373e+00 1.50326799e+00 42 8.09284490e-01 3.82455259e+00 4.82906208e+00 | 8.09284490e-01 3.82455259e+00 4.82906208e+00 43 5.81055613e+00 -9.96129254e+00 -7.91531520e+00 | 5.81055613e+00 -9.96129254e+00 -7.91531520e+00 44 -2.86541968e-01 -5.54658582e-01 -1.03860424e+00 | -2.86541968e-01 -5.54658582e-01 -1.03860424e+00 45 1.62589818e-01 1.27812302e+00 7.68675804e-01 | 1.62589818e-01 1.27812302e+00 7.68675804e-01 46 4.43804613e+00 -7.38421459e+00 4.00033065e+00 | 4.43804613e+00 -7.38421459e+00 4.00033065e+00 47 -6.12310596e+00 -3.02178483e+00 5.83020410e+00 | -6.12310596e+00 -3.02178483e+00 5.83020410e+00 48 3.87431132e-01 1.18391872e-01 -1.37114954e-02 | 3.87431132e-01 1.18391872e-01 -1.37114954e-02 49 -1.82318503e+01 -6.50588050e+00 1.61097804e+01 | -1.82318503e+01 -6.50588050e+00 1.61097804e+01 50 1.69213148e+01 4.59592447e+00 -1.35960888e+01 | 1.69213148e+01 4.59592447e+00 -1.35960888e+01 51 2.10482736e+00 2.20216620e+00 1.89606033e+00 | 2.10482736e+00 2.20216620e+00 1.89606033e+00 52 -3.41954534e+00 -2.51539434e+00 -1.95779133e+00 | -3.41954534e+00 -2.51539434e+00 -1.95779133e+00 53 1.57954065e+00 2.67656005e+00 3.61998526e+00 | 1.57954065e+00 2.67656005e+00 3.61998526e+00 54 -2.42358506e-01 -3.34262482e-01 -3.27255290e-01 | -2.42358506e-01 -3.34262482e-01 -3.27255290e-01 55 8.24700773e-01 -4.31212842e-01 -3.69661151e-01 | 8.24700773e-01 -4.31212842e-01 -3.69661151e-01 56 -8.73375640e-02 2.54900747e+00 9.74249254e-01 | -8.73375640e-02 2.54900747e+00 9.74249254e-01 57 3.30749021e+00 -2.50578880e+00 -3.97519796e+00 | 3.30749021e+00 -2.50578880e+00 -3.97519796e+00 58 -2.45108938e+00 -8.76396774e+00 3.44493625e-01 | -2.45108938e+00 -8.76396774e+00 3.44493625e-01 59 7.35000295e+00 5.87241668e+00 8.73756637e+00 | 7.35000295e+00 5.87241668e+00 8.73756637e+00 60 1.38272181e+00 1.33306687e+01 4.21957815e+00 | 1.38272181e+00 1.33306687e+01 4.21957815e+00 61 2.85578392e-01 1.46667873e+00 5.72449319e-01 | 2.85578392e-01 1.46667873e+00 5.72449319e-01 62 -4.95181143e+00 2.63127808e+00 2.29185346e+00 | -4.95181143e+00 2.63127808e+00 2.29185346e+00 63 1.75633472e+00 4.95295662e-01 4.64762002e-01 | 1.75633472e+00 4.95295662e-01 4.64762002e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [22, 58, 39, 51, 50, 16, 24, 43, 52, 49, 48, 47, 27, 37, 34, 57, 5, 26, 33, 23, 40, 25, 0, 19, 6, 21, 17, 12, 38, 46, 44, 36, 53, 18, 14, 45, 31, 13, 28, 2, 20, 62, 59, 7, 30, 35, 29, 11, 10, 9, 4, 3, 8, 32, 55, 54, 60, 15, 1, 42, 56, 63, 41, 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)) = 185.7825778932957 V(r_1,...,r_N) = 185.78257789329544 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 -2.84010708e+02 -1.04900411e+02 -1.41895359e+02 | -2.84010708e+02 -1.04900411e+02 -1.41895359e+02 1 2.82161220e+02 1.01972056e+02 1.39715711e+02 | 2.82161220e+02 1.01972056e+02 1.39715711e+02 2 -9.50956659e+00 -9.67316843e-01 -6.43341333e+00 | -9.50956659e+00 -9.67316843e-01 -6.43341333e+00 3 1.43833957e+00 -3.73816052e+00 1.74381765e+01 | 1.43833957e+00 -3.73816052e+00 1.74381765e+01 4 -1.58467482e+01 -1.55867641e+01 -1.86392360e+01 | -1.58467482e+01 -1.55867641e+01 -1.86392360e+01 5 -1.65310205e+01 -1.39258761e+01 3.24477995e+01 | -1.65310205e+01 -1.39258761e+01 3.24477995e+01 6 -3.77260853e+00 -8.54524649e+00 -1.46634799e-01 | -3.77260853e+00 -8.54524649e+00 -1.46634799e-01 7 -6.11071855e+00 -1.87051813e+00 2.27109905e+00 | -6.11071855e+00 -1.87051813e+00 2.27109905e+00 8 4.38158750e-02 1.16072709e+00 9.60549462e-01 | 4.38158750e-02 1.16072709e+00 9.60549462e-01 9 -9.16045142e-01 -5.68609273e+00 3.24723843e-01 | -9.16045142e-01 -5.68609273e+00 3.24723843e-01 10 4.41040629e+00 6.02018864e+00 -8.47587946e+00 | 4.41040629e+00 6.02018864e+00 -8.47587946e+00 11 1.31394740e+01 1.52794880e+00 -2.57992112e+01 | 1.31394740e+01 1.52794880e+00 -2.57992112e+01 12 -3.69019036e+00 -7.44030890e+00 -1.79348253e+00 | -3.69019036e+00 -7.44030890e+00 -1.79348253e+00 13 5.15134476e+00 5.80242600e+00 3.47985980e+00 | 5.15134476e+00 5.80242600e+00 3.47985980e+00 14 3.96293954e+01 1.26603943e+01 -1.67972352e+01 | 3.96293954e+01 1.26603943e+01 -1.67972352e+01 15 -7.72993530e+00 -2.07256971e-01 -3.73639765e+01 | -7.72993530e+00 -2.07256971e-01 -3.73639765e+01 16 -2.95167903e-01 -1.26382800e+00 -3.25425245e-01 | -2.95167903e-01 -1.26382800e+00 -3.25425245e-01 17 -2.58078629e+01 -5.38825270e+00 -8.32575356e+00 | -2.58078629e+01 -5.38825270e+00 -8.32575356e+00 18 1.53159630e+01 1.60878937e+01 -1.75018946e+01 | 1.53159630e+01 1.60878937e+01 -1.75018946e+01 19 -1.09279790e+01 5.75705388e+00 -1.20413612e+01 | -1.09279790e+01 5.75705388e+00 -1.20413612e+01 20 -8.22659762e+00 -2.09545586e+01 -1.08284804e+00 | -8.22659762e+00 -2.09545586e+01 -1.08284804e+00 21 3.33009847e+01 1.25349077e+01 1.39346537e+01 | 3.33009847e+01 1.25349077e+01 1.39346537e+01 22 -1.24760100e+01 -7.85927107e-01 1.62714786e+00 | -1.24760100e+01 -7.85927107e-01 1.62714786e+00 23 -2.14259144e+01 5.74634638e+01 -4.91868802e+01 | -2.14259144e+01 5.74634638e+01 -4.91868802e+01 24 9.75039461e+00 7.12609400e+00 -1.12529285e+01 | 9.75039461e+00 7.12609400e+00 -1.12529285e+01 25 -8.73142247e+00 -7.60618389e+00 9.87671731e+00 | -8.73142247e+00 -7.60618389e+00 9.87671731e+00 26 5.42201144e+00 -1.96480207e+00 -1.98921465e+01 | 5.42201144e+00 -1.96480207e+00 -1.98921465e+01 27 4.02067302e+00 7.66598339e+00 7.34141455e+00 | 4.02067302e+00 7.66598339e+00 7.34141455e+00 28 -1.24623785e+01 -6.74150662e+00 2.38716824e+01 | -1.24623785e+01 -6.74150662e+00 2.38716824e+01 29 3.07456536e+00 2.32759773e+00 -2.74387922e-01 | 3.07456536e+00 2.32759773e+00 -2.74387922e-01 30 -3.20346463e+01 -3.77719889e+01 -3.54383214e+01 | -3.20346463e+01 -3.77719889e+01 -3.54383214e+01 31 4.09959107e+01 3.70829112e+01 4.88930723e+01 | 4.09959107e+01 3.70829112e+01 4.88930723e+01 32 -1.49698961e+00 -7.58456286e-01 -1.69411081e+00 | -1.49698961e+00 -7.58456286e-01 -1.69411081e+00 33 -1.17329939e-01 1.63923020e+00 -4.84878057e+00 | -1.17329939e-01 1.63923020e+00 -4.84878057e+00 34 -9.65488163e+00 1.57754841e+01 1.07552615e+01 | -9.65488163e+00 1.57754841e+01 1.07552615e+01 35 -3.13047083e+00 3.69999836e-01 -1.54561529e+00 | -3.13047083e+00 3.69999836e-01 -1.54561529e+00 36 -1.80912551e+01 -1.02817273e+01 -1.06071638e+01 | -1.80912551e+01 -1.02817273e+01 -1.06071638e+01 37 2.13059191e+01 8.44312090e+00 1.45778332e+01 | 2.13059191e+01 8.44312090e+00 1.45778332e+01 38 -3.30229028e+01 -3.50806404e+01 -2.23234857e+01 | -3.30229028e+01 -3.50806404e+01 -2.23234857e+01 39 -6.89908292e+00 -5.24516696e+01 3.73109923e+01 | -6.89908292e+00 -5.24516696e+01 3.73109923e+01 40 -2.34073680e+00 -1.21994799e+00 1.03741426e+00 | -2.34073680e+00 -1.21994799e+00 1.03741426e+00 41 -3.19436712e+00 -1.33111021e+01 3.57861403e+00 | -3.19436712e+00 -1.33111021e+01 3.57861403e+00 42 2.39073774e+01 -7.64177634e+00 2.17347984e+01 | 2.39073774e+01 -7.64177634e+00 2.17347984e+01 43 9.56755450e+00 -7.77236373e+00 -8.05681075e+00 | 9.56755450e+00 -7.77236373e+00 -8.05681075e+00 44 -4.22802486e+00 -1.74128051e+01 -1.41574639e+01 | -4.22802486e+00 -1.74128051e+01 -1.41574639e+01 45 4.02298234e+00 1.79203974e+01 1.39555821e+01 | 4.02298234e+00 1.79203974e+01 1.39555821e+01 46 -7.37227959e+00 -2.51850570e+01 -1.73456207e+01 | -7.37227959e+00 -2.51850570e+01 -1.73456207e+01 47 7.73135055e+00 2.31352215e+01 2.11158642e+01 | 7.73135055e+00 2.31352215e+01 2.11158642e+01 48 -1.97749101e+00 1.44231254e+00 1.53340251e+00 | -1.97749101e+00 1.44231254e+00 1.53340251e+00 49 -2.57068377e-01 3.41928521e+00 -1.29115176e+01 | -2.57068377e-01 3.41928521e+00 -1.29115176e+01 50 2.67437781e+01 -4.73550329e+01 5.63162627e+01 | 2.67437781e+01 -4.73550329e+01 5.63162627e+01 51 -1.23187535e+00 1.05353067e+00 -3.37517688e-01 | -1.23187535e+00 1.05353067e+00 -3.37517688e-01 52 3.60080178e+01 8.11467302e+01 -4.51405088e-01 | 3.60080178e+01 8.11467302e+01 -4.51405088e-01 53 4.81630327e+00 2.75279602e+00 9.33950334e-01 | 4.81630327e+00 2.75279602e+00 9.33950334e-01 54 -9.75052174e+00 -1.42253403e+00 -1.03547297e+01 | -9.75052174e+00 -1.42253403e+00 -1.03547297e+01 55 9.51442944e+00 2.61431928e+00 1.01425190e+01 | 9.51442944e+00 2.61431928e+00 1.01425190e+01 56 -1.56076899e+01 1.78075231e+01 8.17690828e+00 | -1.56076899e+01 1.78075231e+01 8.17690828e+00 57 -2.02921253e+01 -5.51850778e+01 9.45333503e+01 | -2.02921253e+01 -5.51850778e+01 9.45333503e+01 58 4.93256868e+01 3.47702510e+01 -1.00457967e+02 | 4.93256868e+01 3.47702510e+01 -1.00457967e+02 59 8.07160273e+00 9.54406953e+00 1.47412189e+00 | 8.07160273e+00 9.54406953e+00 1.47412189e+00 60 -2.61920495e+01 -2.17266445e+01 -1.16631725e+00 | -2.61920495e+01 -2.17266445e+01 -1.16631725e+00 61 2.08111742e+01 3.04791218e+01 9.11067617e+00 | 2.08111742e+01 3.04791218e+01 9.11067617e+00 62 -3.41558533e+01 1.54911922e+01 1.13633832e+01 | -3.41558533e+01 1.54911922e+01 1.13633832e+01 63 -1.62158640e-01 -8.44395994e-01 -9.08660639e-01 | -1.62158640e-01 -8.44395994e-01 -9.08660639e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Co (Configuration in file "config-Co.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 63, 55, 30, 15, 6, 5, 10, 47, 36, 7, 42, 37, 38, 35, 4, 49, 25, 54, 24, 32, 22, 21, 48, 19, 17, 61, 39, 34, 52, 3, 56, 20, 0, 28, 14, 9, 12, 13, 27, 45, 51, 11, 58, 62, 40, 60, 8, 23, 16, 59, 41, 29, 57, 18, 2, 31, 53, 43, 50, 46, 26, 44, 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)) = 83.89685247487348 V(r_1,...,r_N) = 83.89685247487331 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 2.20895065e-01 3.42940794e-01 4.82085572e-01 | 2.20895065e-01 3.42940794e-01 4.82085572e-01 1 -4.46980733e+00 4.38421239e+00 -1.20337371e+01 | -4.46980733e+00 4.38421239e+00 -1.20337371e+01 2 -8.70104589e+01 -5.12759755e+01 -9.81912640e+01 | -8.70104589e+01 -5.12759755e+01 -9.81912640e+01 3 8.57147724e+01 5.07725577e+01 9.98153515e+01 | 8.57147724e+01 5.07725577e+01 9.98153515e+01 4 5.79376960e+00 -7.55431176e+00 4.61573730e+00 | 5.79376960e+00 -7.55431176e+00 4.61573730e+00 5 2.53508899e+01 -1.32358487e+01 -1.60544520e+01 | 2.53508899e+01 -1.32358487e+01 -1.60544520e+01 6 -1.54339617e+01 -3.92473675e+01 -1.24435472e+01 | -1.54339617e+01 -3.92473675e+01 -1.24435472e+01 7 1.27431513e+01 4.11680632e+01 1.60091678e+01 | 1.27431513e+01 4.11680632e+01 1.60091678e+01 8 -4.03356473e-01 3.54107774e-01 2.93256676e-01 | -4.03356473e-01 3.54107774e-01 2.93256676e-01 9 2.13121605e+00 -1.87546012e+01 -2.37217325e+01 | 2.13121605e+00 -1.87546012e+01 -2.37217325e+01 10 5.97890297e+00 4.39702892e+00 -3.92699253e+00 | 5.97890297e+00 4.39702892e+00 -3.92699253e+00 11 6.83372334e-01 4.28194281e-01 -1.45579320e+00 | 6.83372334e-01 4.28194281e-01 -1.45579320e+00 12 -1.95694520e+01 -1.12752922e+01 -2.17414358e+01 | -1.95694520e+01 -1.12752922e+01 -2.17414358e+01 13 1.82148413e+01 1.26351308e+01 2.21349289e+01 | 1.82148413e+01 1.26351308e+01 2.21349289e+01 14 -2.21651138e+01 -1.98743592e+01 1.94612508e+01 | -2.21651138e+01 -1.98743592e+01 1.94612508e+01 15 6.51118563e+00 1.90059425e+01 1.73721447e+01 | 6.51118563e+00 1.90059425e+01 1.73721447e+01 16 -3.06583347e+00 -7.92430056e+00 -1.34470478e+00 | -3.06583347e+00 -7.92430056e+00 -1.34470478e+00 17 2.61847695e+00 5.60029898e+00 3.84791226e+00 | 2.61847695e+00 5.60029898e+00 3.84791226e+00 18 1.76713488e+00 1.83201230e+00 -1.79546448e-01 | 1.76713488e+00 1.83201230e+00 -1.79546448e-01 19 -1.52464009e+01 2.15026850e+01 -4.52316391e+00 | -1.52464009e+01 2.15026850e+01 -4.52316391e+00 20 -1.21069438e+01 -1.42033733e+01 -6.82123656e+00 | -1.21069438e+01 -1.42033733e+01 -6.82123656e+00 21 7.58979717e-01 8.04455274e+00 1.58846529e+01 | 7.58979717e-01 8.04455274e+00 1.58846529e+01 22 3.50536274e-01 -1.22244921e+00 -4.42245765e-01 | 3.50536274e-01 -1.22244921e+00 -4.42245765e-01 23 -3.24733953e+01 1.99407309e+00 -4.21916703e+01 | -3.24733953e+01 1.99407309e+00 -4.21916703e+01 24 6.37504112e-01 1.53052210e+00 5.78202273e-01 | 6.37504112e-01 1.53052210e+00 5.78202273e-01 25 -1.30248845e+01 -5.00824389e+00 1.19512325e+01 | -1.30248845e+01 -5.00824389e+00 1.19512325e+01 26 1.25663717e+01 2.76644897e+00 -1.23934063e+01 | 1.25663717e+01 2.76644897e+00 -1.23934063e+01 27 4.26410293e-01 3.50637392e-01 1.74001504e+00 | 4.26410293e-01 3.50637392e-01 1.74001504e+00 28 9.10475070e+00 1.25338072e+01 -8.16925149e+00 | 9.10475070e+00 1.25338072e+01 -8.16925149e+00 29 7.34982927e-01 -2.94711991e+00 3.44467086e-01 | 7.34982927e-01 -2.94711991e+00 3.44467086e-01 30 2.28112463e+01 -1.38108651e+01 -4.64313498e+00 | 2.28112463e+01 -1.38108651e+01 -4.64313498e+00 31 -2.99725167e+01 2.66024874e+01 -2.94888108e+01 | -2.99725167e+01 2.66024874e+01 -2.94888108e+01 32 -8.54519703e-01 4.23464577e-01 -4.21587341e-02 | -8.54519703e-01 4.23464577e-01 -4.21587341e-02 33 -1.72176361e+00 -3.46212424e+00 1.17345647e+00 | -1.72176361e+00 -3.46212424e+00 1.17345647e+00 34 -2.11403765e+01 2.01750148e+01 1.71511426e+01 | -2.11403765e+01 2.01750148e+01 1.71511426e+01 35 -1.00582452e+00 1.90241073e+00 -8.61772103e-01 | -1.00582452e+00 1.90241073e+00 -8.61772103e-01 36 3.08014652e-01 9.06254130e-01 9.29559492e-01 | 3.08014652e-01 9.06254130e-01 9.29559492e-01 37 -4.62969697e+01 -4.91378437e+01 6.54960339e+01 | -4.62969697e+01 -4.91378437e+01 6.54960339e+01 38 1.24473135e+00 -6.28738409e-01 -9.94909024e-01 | 1.24473135e+00 -6.28738409e-01 -9.94909024e-01 39 -4.91533552e-01 -1.46743942e+00 1.59566391e+00 | -4.91533552e-01 -1.46743942e+00 1.59566391e+00 40 -1.04349761e+02 -6.06735237e+01 -7.26191938e+01 | -1.04349761e+02 -6.06735237e+01 -7.26191938e+01 41 1.02400577e+02 6.33805419e+01 6.79168963e+01 | 1.02400577e+02 6.33805419e+01 6.79168963e+01 42 -2.87862954e+00 -2.94756031e+00 -1.69324150e+00 | -2.87862954e+00 -2.94756031e+00 -1.69324150e+00 43 9.76382368e-01 2.99534199e+00 1.76471624e+00 | 9.76382368e-01 2.99534199e+00 1.76471624e+00 44 2.74284647e+00 -9.58635595e-01 3.81973204e+00 | 2.74284647e+00 -9.58635595e-01 3.81973204e+00 45 -1.38172753e+00 2.85798547e-01 -1.09853902e+00 | -1.38172753e+00 2.85798547e-01 -1.09853902e+00 46 4.18436621e+01 4.26187765e+01 -6.97073660e+01 | 4.18436621e+01 4.26187765e+01 -6.97073660e+01 47 6.13825972e+00 4.76014577e+00 5.30670059e+00 | 6.13825972e+00 4.76014577e+00 5.30670059e+00 48 1.25997564e+00 6.81784598e-01 1.41156231e-01 | 1.25997564e+00 6.81784598e-01 1.41156231e-01 49 1.03788877e+01 2.43654002e+01 -2.56745165e+01 | 1.03788877e+01 2.43654002e+01 -2.56745165e+01 50 3.34025656e+01 -3.11358340e+00 4.23534622e+01 | 3.34025656e+01 -3.11358340e+00 4.23534622e+01 51 -2.90270491e+01 2.90857938e+01 -2.70951910e+01 | -2.90270491e+01 2.90857938e+01 -2.70951910e+01 52 1.94393473e+01 -4.10172047e+01 7.65255639e+00 | 1.94393473e+01 -4.10172047e+01 7.65255639e+00 53 -1.58613907e+01 -9.49355983e+00 8.76646688e+00 | -1.58613907e+01 -9.49355983e+00 8.76646688e+00 54 -3.04617263e+01 1.68277771e+01 1.28536141e+01 | -3.04617263e+01 1.68277771e+01 1.28536141e+01 55 1.11615931e+00 -5.73999888e-01 -4.58311316e-01 | 1.11615931e+00 -5.73999888e-01 -4.58311316e-01 56 7.18463301e-01 8.25297504e-01 2.57175548e+00 | 7.18463301e-01 8.25297504e-01 2.57175548e+00 57 1.87747639e+01 -1.43036862e+01 -3.02248665e+01 | 1.87747639e+01 -1.43036862e+01 -3.02248665e+01 58 2.57093574e+01 -2.61611418e+01 2.42684470e+01 | 2.57093574e+01 -2.61611418e+01 2.42684470e+01 59 1.55302557e+00 1.64669522e-02 5.13175054e+00 | 1.55302557e+00 1.64669522e-02 5.13175054e+00 60 -3.03238699e+00 -1.73517704e+00 -1.16378638e+00 | -3.03238699e+00 -1.73517704e+00 -1.16378638e+00 61 2.53595806e+00 2.24146498e+00 -5.42188580e-01 | 2.53595806e+00 2.24146498e+00 -5.42188580e-01 62 2.79498580e+01 -4.55342903e+00 4.97801806e+01 | 2.79498580e+01 -4.55342903e+00 4.97801806e+01 63 -1.66441978e-01 -1.17568242e+00 -1.26153010e+00 | -1.66441978e-01 -1.17568242e+00 -1.26153010e+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 = [19, 28, 25, 53, 32, 48, 39, 36, 33, 15, 60, 50, 29, 30, 62, 9, 42, 21, 43, 0, 49, 17, 41, 24, 23, 2, 55, 52, 1, 12, 13, 59, 4, 8, 61, 44, 7, 40, 57, 6, 37, 22, 16, 18, 35, 63, 47, 46, 5, 20, 11, 54, 27, 3, 51, 26, 58, 38, 56, 31, 10, 34, 14, 45] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 11.169532237982283 V(r_1,...,r_N) = 11.169532237982093 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 -1.65278861e+00 -1.76338759e+00 -1.00089431e+00 | -1.65278861e+00 -1.76338759e+00 -1.00089431e+00 1 -1.01396873e+01 6.64388591e+00 -6.67467995e+00 | -1.01396873e+01 6.64388591e+00 -6.67467995e+00 2 -8.40733962e+00 -2.02634776e+01 -1.25471089e+01 | -8.40733962e+00 -2.02634776e+01 -1.25471089e+01 3 4.02778800e+00 2.86949321e+01 -4.67133737e+00 | 4.02778800e+00 2.86949321e+01 -4.67133737e+00 4 9.66282729e+00 -1.00090946e+01 1.06922904e+01 | 9.66282729e+00 -1.00090946e+01 1.06922904e+01 5 -4.76590274e-01 3.50362725e+00 -3.39961216e+00 | -4.76590274e-01 3.50362725e+00 -3.39961216e+00 6 -8.27649906e-01 8.94453522e-01 1.28854103e+00 | -8.27649906e-01 8.94453522e-01 1.28854103e+00 7 1.92822835e+00 -1.05327556e+01 -1.04077563e+01 | 1.92822835e+00 -1.05327556e+01 -1.04077563e+01 8 -1.77036480e+00 -1.50082863e-01 -1.03976776e-01 | -1.77036480e+00 -1.50082863e-01 -1.03976776e-01 9 -2.57806496e+00 5.03988575e+00 -4.04314445e-01 | -2.57806496e+00 5.03988575e+00 -4.04314445e-01 10 -2.79436537e+01 -1.29958281e+01 -2.48997408e+01 | -2.79436537e+01 -1.29958281e+01 -2.48997408e+01 11 2.76709275e+01 1.49322412e+01 2.48855144e+01 | 2.76709275e+01 1.49322412e+01 2.48855144e+01 12 2.22981764e+00 -4.60694752e+00 3.62654679e+00 | 2.22981764e+00 -4.60694752e+00 3.62654679e+00 13 2.78263229e+01 -1.59053779e+01 -1.29406942e+01 | 2.78263229e+01 -1.59053779e+01 -1.29406942e+01 14 8.98315785e+00 -3.94933444e+00 1.49762254e+01 | 8.98315785e+00 -3.94933444e+00 1.49762254e+01 15 -3.05699566e+01 2.15523683e+01 -1.16030979e+01 | -3.05699566e+01 2.15523683e+01 -1.16030979e+01 16 -1.73275908e+00 -3.22227954e+00 -3.05110374e+00 | -1.73275908e+00 -3.22227954e+00 -3.05110374e+00 17 -3.36008452e+01 -1.74983814e+01 6.35024291e-01 | -3.36008452e+01 -1.74983814e+01 6.35024291e-01 18 4.53844126e+01 1.44072044e+01 -2.27510416e+01 | 4.53844126e+01 1.44072044e+01 -2.27510416e+01 19 2.53641296e+00 2.65682842e+00 4.89463622e-01 | 2.53641296e+00 2.65682842e+00 4.89463622e-01 20 -2.72127052e+00 -3.32088315e+00 -1.07336543e+01 | -2.72127052e+00 -3.32088315e+00 -1.07336543e+01 21 9.43191717e+00 2.69691388e+00 4.31817666e+00 | 9.43191717e+00 2.69691388e+00 4.31817666e+00 22 -1.24902783e+01 3.78805295e+00 2.55602797e+01 | -1.24902783e+01 3.78805295e+00 2.55602797e+01 23 6.29692609e-01 -1.50199778e+00 -2.01657214e-01 | 6.29692609e-01 -1.50199778e+00 -2.01657214e-01 24 -1.45074788e+01 -9.88506328e-01 5.04448675e-01 | -1.45074788e+01 -9.88506328e-01 5.04448675e-01 25 1.35368927e+01 -2.15026741e+00 1.98692111e+00 | 1.35368927e+01 -2.15026741e+00 1.98692111e+00 26 7.22587851e-01 3.40804826e+00 -7.40544847e-01 | 7.22587851e-01 3.40804826e+00 -7.40544847e-01 27 -9.54882239e-01 -8.01057255e-01 7.20208646e-01 | -9.54882239e-01 -8.01057255e-01 7.20208646e-01 28 2.17372128e-01 2.91414871e+00 -3.44483395e+00 | 2.17372128e-01 2.91414871e+00 -3.44483395e+00 29 1.44569876e+01 -1.53097116e+01 -2.27757389e+01 | 1.44569876e+01 -1.53097116e+01 -2.27757389e+01 30 1.45896628e+00 -9.94676725e-01 1.36224439e+00 | 1.45896628e+00 -9.94676725e-01 1.36224439e+00 31 -2.20083273e+00 4.78096710e+00 -2.97533484e+00 | -2.20083273e+00 4.78096710e+00 -2.97533484e+00 32 -1.79840995e+00 -1.62214386e+01 -9.18197181e+00 | -1.79840995e+00 -1.62214386e+01 -9.18197181e+00 33 2.39561148e+00 1.65058309e+01 7.41880583e+00 | 2.39561148e+00 1.65058309e+01 7.41880583e+00 34 -7.95895828e+00 -1.54477520e+01 -9.03315433e+00 | -7.95895828e+00 -1.54477520e+01 -9.03315433e+00 35 7.90632851e+00 1.49565494e+01 9.22465254e+00 | 7.90632851e+00 1.49565494e+01 9.22465254e+00 36 2.36480778e-01 1.34465706e+00 -7.09446633e-01 | 2.36480778e-01 1.34465706e+00 -7.09446633e-01 37 -5.51280638e+00 -3.81311837e+00 5.25947279e+00 | -5.51280638e+00 -3.81311837e+00 5.25947279e+00 38 6.30364369e-01 6.89725427e-01 1.46662468e+00 | 6.30364369e-01 6.89725427e-01 1.46662468e+00 39 1.35195352e-02 -9.65634379e-01 -5.06164491e-01 | 1.35195352e-02 -9.65634379e-01 -5.06164491e-01 40 -2.29545222e-01 -3.26909351e+00 2.78994120e+00 | -2.29545222e-01 -3.26909351e+00 2.78994120e+00 41 -7.61832123e-01 2.17221997e+00 -1.81857390e+00 | -7.61832123e-01 2.17221997e+00 -1.81857390e+00 42 1.38227927e-01 -9.60969477e+00 2.68381836e+01 | 1.38227927e-01 -9.60969477e+00 2.68381836e+01 43 4.68346506e-01 -8.36091839e-02 -2.19991160e+00 | 4.68346506e-01 -8.36091839e-02 -2.19991160e+00 44 -2.69590667e+01 -2.47004075e+01 -1.69848747e+01 | -2.69590667e+01 -2.47004075e+01 -1.69848747e+01 45 2.76074784e+01 2.45921266e+01 1.82256898e+01 | 2.76074784e+01 2.45921266e+01 1.82256898e+01 46 -1.46698749e+01 -1.46329330e+01 -1.82338795e+01 | -1.46698749e+01 -1.46329330e+01 -1.82338795e+01 47 1.67437747e+01 1.69104297e+01 1.21415661e+01 | 1.67437747e+01 1.69104297e+01 1.21415661e+01 48 -1.43075928e+01 -7.69783914e+00 -7.73952565e+00 | -1.43075928e+01 -7.69783914e+00 -7.73952565e+00 49 9.01584659e+00 1.44014133e+01 2.02505435e+01 | 9.01584659e+00 1.44014133e+01 2.02505435e+01 50 -2.98809605e+00 9.96137342e-01 2.88873156e+00 | -2.98809605e+00 9.96137342e-01 2.88873156e+00 51 8.75840142e-01 2.94680286e+00 3.01749865e-01 | 8.75840142e-01 2.94680286e+00 3.01749865e-01 52 -2.29458605e+00 -1.42515474e+00 -3.72340947e+00 | -2.29458605e+00 -1.42515474e+00 -3.72340947e+00 53 -1.29205407e+00 -6.15281234e+00 9.24056057e+00 | -1.29205407e+00 -6.15281234e+00 9.24056057e+00 54 -3.90892361e+00 -2.80764266e+00 -3.29729496e+00 | -3.90892361e+00 -2.80764266e+00 -3.29729496e+00 55 5.13539325e+00 1.79662728e+00 2.47225239e+00 | 5.13539325e+00 1.79662728e+00 2.47225239e+00 56 -5.62091107e+00 -2.25740999e+00 -2.23233627e+00 | -5.62091107e+00 -2.25740999e+00 -2.23233627e+00 57 1.36623837e+00 -3.50930291e+00 5.54775460e+00 | 1.36623837e+00 -3.50930291e+00 5.54775460e+00 58 -1.00053932e+01 1.42442770e+01 2.12242740e+01 | -1.00053932e+01 1.42442770e+01 2.12242740e+01 59 2.46993056e+00 2.51817802e+00 2.10405874e+00 | 2.46993056e+00 2.51817802e+00 2.10405874e+00 60 -2.04869190e+00 -1.58333901e+00 -1.58639740e+00 | -2.04869190e+00 -1.58333901e+00 -1.58639740e+00 61 2.60938197e+00 3.89559466e+00 1.18662401e+00 | 2.60938197e+00 3.89559466e+00 1.18662401e+00 62 2.21082069e-01 4.53435528e+00 -8.86908113e+00 | 2.21082069e-01 4.53435528e+00 -8.86908113e+00 63 4.39302829e+00 1.72274709e+00 1.81577342e+00 | 4.39302829e+00 1.72274709e+00 1.81577342e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [42, 60, 45, 43, 19, 8, 44, 36, 5, 20, 34, 41, 57, 32, 56, 22, 28, 46, 63, 4, 9, 37, 15, 55, 30, 53, 38, 50, 16, 62, 24, 35, 13, 47, 10, 31, 7, 21, 26, 59, 48, 11, 0, 3, 6, 2, 17, 33, 40, 58, 27, 61, 54, 25, 52, 23, 14, 12, 49, 39, 1, 51, 29, 18] 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)) = 146.60917684023985 V(r_1,...,r_N) = 146.60917684023977 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 -1.95580096e-01 3.74667313e-01 6.66283754e-01 | -1.95580096e-01 3.74667313e-01 6.66283754e-01 1 3.70911190e+00 -2.30390692e-01 -2.80616864e+00 | 3.70911190e+00 -2.30390692e-01 -2.80616864e+00 2 -3.19823252e+00 -6.53819090e-01 -9.54556272e-01 | -3.19823252e+00 -6.53819090e-01 -9.54556272e-01 3 -2.17312422e+00 -2.44035195e+00 8.68701180e+00 | -2.17312422e+00 -2.44035195e+00 8.68701180e+00 4 -6.36453090e-01 1.68559844e+00 5.96741666e-01 | -6.36453090e-01 1.68559844e+00 5.96741666e-01 5 -5.12228804e+00 -6.76644857e+00 6.06499528e+00 | -5.12228804e+00 -6.76644857e+00 6.06499528e+00 6 -1.46004969e+00 3.45496244e-01 3.89947647e+00 | -1.46004969e+00 3.45496244e-01 3.89947647e+00 7 6.52262498e+01 -6.45312112e+01 -6.42911800e+01 | 6.52262498e+01 -6.45312112e+01 -6.42911800e+01 8 -2.43494970e+00 -1.20941872e+00 -3.95617485e+00 | -2.43494970e+00 -1.20941872e+00 -3.95617485e+00 9 8.68087291e+00 -9.75112748e+00 -1.77190368e+01 | 8.68087291e+00 -9.75112748e+00 -1.77190368e+01 10 -7.89670964e-01 -1.71723503e-01 1.40834070e+00 | -7.89670964e-01 -1.71723503e-01 1.40834070e+00 11 -6.14202892e-01 -1.98088946e+00 -2.83281274e-01 | -6.14202892e-01 -1.98088946e+00 -2.83281274e-01 12 1.68765617e+01 -1.81308889e+01 4.57988158e+00 | 1.68765617e+01 -1.81308889e+01 4.57988158e+00 13 3.55056249e+02 -2.40942501e+02 -2.32631372e+02 | 3.55056249e+02 -2.40942501e+02 -2.32631372e+02 14 -1.79355547e+01 3.47207364e+01 1.20115632e+01 | -1.79355547e+01 3.47207364e+01 1.20115632e+01 15 1.85225393e+00 1.06471364e+00 5.85123771e-01 | 1.85225393e+00 1.06471364e+00 5.85123771e-01 16 -7.46646774e+00 -2.42079639e+00 -1.16731601e+01 | -7.46646774e+00 -2.42079639e+00 -1.16731601e+01 17 2.18378476e+00 1.85172711e+00 -3.64965373e+00 | 2.18378476e+00 1.85172711e+00 -3.64965373e+00 18 -7.82697551e+00 -9.44397940e+00 1.06889927e+00 | -7.82697551e+00 -9.44397940e+00 1.06889927e+00 19 8.30704043e+00 8.71966308e+00 -3.98856224e+00 | 8.30704043e+00 8.71966308e+00 -3.98856224e+00 20 1.00918040e+01 -9.13363787e+00 7.91740132e+00 | 1.00918040e+01 -9.13363787e+00 7.91740132e+00 21 -2.40732108e+00 -5.67152381e+00 2.94968241e+00 | -2.40732108e+00 -5.67152381e+00 2.94968241e+00 22 -1.42013583e+01 -9.12497132e-01 -1.82346632e-01 | -1.42013583e+01 -9.12497132e-01 -1.82346632e-01 23 1.15998299e+01 1.37529558e+01 -4.07715892e+00 | 1.15998299e+01 1.37529558e+01 -4.07715892e+00 24 4.18422940e+00 7.16226328e+00 -6.75163889e+00 | 4.18422940e+00 7.16226328e+00 -6.75163889e+00 25 -9.46869535e+00 5.95524958e+00 -4.92993824e+00 | -9.46869535e+00 5.95524958e+00 -4.92993824e+00 26 -1.21364788e+00 -5.18194301e-01 9.99682507e-01 | -1.21364788e+00 -5.18194301e-01 9.99682507e-01 27 -6.74971465e-01 -6.16091786e-01 6.31764630e-02 | -6.74971465e-01 -6.16091786e-01 6.31764630e-02 28 -6.25537401e+01 -2.11283784e+01 -4.06387850e+01 | -6.25537401e+01 -2.11283784e+01 -4.06387850e+01 29 7.17869260e+01 1.64341081e+01 4.58237942e+01 | 7.17869260e+01 1.64341081e+01 4.58237942e+01 30 1.85334775e+00 5.24347424e+00 9.00215947e-01 | 1.85334775e+00 5.24347424e+00 9.00215947e-01 31 -2.32412454e-01 -1.93154147e+00 -5.59222486e-01 | -2.32412454e-01 -1.93154147e+00 -5.59222486e-01 32 -2.78415295e+01 -2.92632692e+01 -1.62155431e+01 | -2.78415295e+01 -2.92632692e+01 -1.62155431e+01 33 -5.54357863e+01 -1.32133726e+02 1.13085738e+02 | -5.54357863e+01 -1.32133726e+02 1.13085738e+02 34 8.21410698e+01 1.63870841e+02 -9.98990165e+01 | 8.21410698e+01 1.63870841e+02 -9.98990165e+01 35 9.65541171e-01 -3.23039849e+00 -1.74936057e+00 | 9.65541171e-01 -3.23039849e+00 -1.74936057e+00 36 8.05344965e-01 -3.22938435e-01 2.47254593e+00 | 8.05344965e-01 -3.22938435e-01 2.47254593e+00 37 -4.13116191e-01 -4.78834143e-01 1.28098613e-01 | -4.13116191e-01 -4.78834143e-01 1.28098613e-01 38 2.24244984e+00 -7.75852276e-03 -1.52617668e+00 | 2.24244984e+00 -7.75852276e-03 -1.52617668e+00 39 -6.18442440e+00 -5.95114888e+00 3.79109682e+00 | -6.18442440e+00 -5.95114888e+00 3.79109682e+00 40 7.75012504e-01 1.23975399e+00 -1.12406525e+00 | 7.75012504e-01 1.23975399e+00 -1.12406525e+00 41 1.43596248e+01 -6.90055736e+00 -2.13787373e+01 | 1.43596248e+01 -6.90055736e+00 -2.13787373e+01 42 -3.56488500e+02 2.40740241e+02 2.32522630e+02 | -3.56488500e+02 2.40740241e+02 2.32522630e+02 43 1.37134190e+01 -6.80604687e+00 -1.66533498e+01 | 1.37134190e+01 -6.80604687e+00 -1.66533498e+01 44 3.96323427e+00 -6.30625667e+00 5.82324575e+00 | 3.96323427e+00 -6.30625667e+00 5.82324575e+00 45 -1.37501280e+00 -2.22831440e-01 -5.98328635e-01 | -1.37501280e+00 -2.22831440e-01 -5.98328635e-01 46 -2.36327206e+01 5.79115707e+00 1.06930577e+01 | -2.36327206e+01 5.79115707e+00 1.06930577e+01 47 6.09397688e+00 8.55554770e+00 3.43778014e+00 | 6.09397688e+00 8.55554770e+00 3.43778014e+00 48 -6.51504885e+01 6.42714730e+01 6.50708932e+01 | -6.51504885e+01 6.42714730e+01 6.50708932e+01 49 2.86367146e-01 -5.62191879e+00 -3.88440820e+00 | 2.86367146e-01 -5.62191879e+00 -3.88440820e+00 50 1.22310591e+00 -4.94965552e+00 1.10275928e+01 | 1.22310591e+00 -4.94965552e+00 1.10275928e+01 51 -5.13278563e-01 -1.69597079e+00 1.94763178e+00 | -5.13278563e-01 -1.69597079e+00 1.94763178e+00 52 -2.46882052e+01 -1.68672630e+01 -4.31824077e+01 | -2.46882052e+01 -1.68672630e+01 -4.31824077e+01 53 2.67284168e+01 2.38672316e+01 4.20156871e+01 | 2.67284168e+01 2.38672316e+01 4.20156871e+01 54 -7.73289169e-01 5.63792530e+00 3.84414516e+00 | -7.73289169e-01 5.63792530e+00 3.84414516e+00 55 5.25375667e-01 -1.01838972e+00 -1.39385180e+00 | 5.25375667e-01 -1.01838972e+00 -1.39385180e+00 56 -1.40917914e+01 -2.65944063e+00 -6.25090921e+00 | -1.40917914e+01 -2.65944063e+00 -6.25090921e+00 57 -4.63803698e+01 2.52957946e+01 -5.12773026e+01 | -4.63803698e+01 2.52957946e+01 -5.12773026e+01 58 2.43000432e+00 4.40131134e+00 -2.08930114e+00 | 2.43000432e+00 4.40131134e+00 -2.08930114e+00 59 -1.46186859e+00 -1.50974135e+00 9.69172508e-01 | -1.46186859e+00 -1.50974135e+00 9.69172508e-01 60 4.37854674e+01 -1.91566626e+01 7.69716832e+01 | 4.37854674e+01 -1.91566626e+01 7.69716832e+01 61 -6.00906735e-01 5.31458681e-01 -1.86543582e+00 | -6.00906735e-01 5.31458681e-01 -1.86543582e+00 62 3.24626910e+00 2.19060952e+00 -3.01652959e+00 | 3.24626910e+00 2.19060952e+00 -3.01652959e+00 63 9.44043029e-01 -1.57781465e-02 -8.26309372e-01 | 9.44043029e-01 -1.57781465e-02 -8.26309372e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mg (Configuration in file "config-Mg.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [57, 3, 45, 1, 26, 6, 5, 39, 32, 14, 23, 47, 27, 53, 9, 29, 20, 40, 31, 35, 16, 50, 55, 10, 54, 37, 4, 12, 51, 15, 34, 18, 8, 36, 30, 19, 33, 25, 56, 7, 17, 49, 59, 61, 48, 2, 60, 11, 44, 41, 21, 28, 58, 13, 24, 22, 38, 0, 52, 42, 46, 43, 63, 62] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 755.1406517957498 V(r_1,...,r_N) = 755.1406517957499 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 -2.10613556e+00 -2.42811160e+00 -1.21791115e+00 | -2.10613556e+00 -2.42811160e+00 -1.21791115e+00 1 -7.79876622e+00 -5.95241386e+00 5.21446002e+00 | -7.79876622e+00 -5.95241386e+00 5.21446002e+00 2 5.54126414e+00 4.22473188e+00 -1.08257038e+01 | 5.54126414e+00 4.22473188e+00 -1.08257038e+01 3 -3.72711579e+01 -1.29810262e+01 3.69394571e+01 | -3.72711579e+01 -1.29810262e+01 3.69394571e+01 4 1.20736992e+00 -3.03992580e+00 1.51712180e+00 | 1.20736992e+00 -3.03992580e+00 1.51712180e+00 5 9.13325571e+00 -4.82969622e+00 -6.48219054e+00 | 9.13325571e+00 -4.82969622e+00 -6.48219054e+00 6 -3.64880460e+00 -2.26562423e+01 -2.61443538e+01 | -3.64880460e+00 -2.26562423e+01 -2.61443538e+01 7 1.41634532e+02 -1.10408983e+02 -2.91800359e+02 | 1.41634532e+02 -1.10408983e+02 -2.91800359e+02 8 -2.92454835e+00 -2.16041848e+00 -3.19662294e+00 | -2.92454835e+00 -2.16041848e+00 -3.19662294e+00 9 1.11914391e+01 -8.36583440e+01 -2.04923342e+01 | 1.11914391e+01 -8.36583440e+01 -2.04923342e+01 10 4.21092491e+01 3.93628055e+01 -3.58529803e+01 | 4.21092491e+01 3.93628055e+01 -3.58529803e+01 11 1.14049696e+01 8.84142041e+00 4.69513236e+00 | 1.14049696e+01 8.84142041e+00 4.69513236e+00 12 1.61886641e+00 -3.02559165e+00 2.87468987e-01 | 1.61886641e+00 -3.02559165e+00 2.87468987e-01 13 1.05379524e+01 -2.81322737e+00 -4.78796456e+00 | 1.05379524e+01 -2.81322737e+00 -4.78796456e+00 14 -6.23344783e+01 3.32415871e+01 4.49675425e+01 | -6.23344783e+01 3.32415871e+01 4.49675425e+01 15 -5.61032265e+00 -8.33932765e+00 1.31008037e+00 | -5.61032265e+00 -8.33932765e+00 1.31008037e+00 16 -1.17204543e+01 -2.47694259e+00 -7.28466685e+00 | -1.17204543e+01 -2.47694259e+00 -7.28466685e+00 17 7.83238044e-01 1.08285601e+01 -1.05875021e+01 | 7.83238044e-01 1.08285601e+01 -1.05875021e+01 18 -1.57117575e+01 -5.20156850e+01 -4.56361038e+01 | -1.57117575e+01 -5.20156850e+01 -4.56361038e+01 19 1.54189358e+01 5.31673776e+01 4.38690308e+01 | 1.54189358e+01 5.31673776e+01 4.38690308e+01 20 1.54868865e+01 -3.81511802e+00 1.41592835e+01 | 1.54868865e+01 -3.81511802e+00 1.41592835e+01 21 -2.39733783e+01 -1.02531668e+02 -1.40104915e+01 | -2.39733783e+01 -1.02531668e+02 -1.40104915e+01 22 -2.83090945e-01 -2.56839549e-01 2.04611741e-01 | -2.83090945e-01 -2.56839549e-01 2.04611741e-01 23 -1.34738437e+01 2.28080857e+01 -1.00876567e+01 | -1.34738437e+01 2.28080857e+01 -1.00876567e+01 24 3.88192336e+01 9.47075839e+00 -4.05525593e+01 | 3.88192336e+01 9.47075839e+00 -4.05525593e+01 25 -1.12414313e+01 -1.70704707e+01 2.01525168e+01 | -1.12414313e+01 -1.70704707e+01 2.01525168e+01 26 1.37573590e+01 2.38119879e+01 -1.77049984e+01 | 1.37573590e+01 2.38119879e+01 -1.77049984e+01 27 1.38974359e-02 -6.05277807e-02 6.56187948e-01 | 1.38974359e-02 -6.05277807e-02 6.56187948e-01 28 -1.31263613e+02 -1.08936264e+00 -9.94184085e+01 | -1.31263613e+02 -1.08936264e+00 -9.94184085e+01 29 1.48203213e+02 9.18744181e+00 8.84497757e+01 | 1.48203213e+02 9.18744181e+00 8.84497757e+01 30 4.89646264e+01 6.94485250e+01 -3.77877750e+01 | 4.89646264e+01 6.94485250e+01 -3.77877750e+01 31 1.30443573e+01 1.32041188e+01 3.29886049e+00 | 1.30443573e+01 1.32041188e+01 3.29886049e+00 32 -3.23890831e+00 -1.55807071e+00 -2.49162599e+00 | -3.23890831e+00 -1.55807071e+00 -2.49162599e+00 33 -3.75185624e+01 7.34012356e+01 -6.49143918e+01 | -3.75185624e+01 7.34012356e+01 -6.49143918e+01 34 -8.91050019e+01 -6.74097217e+01 -6.28351027e+01 | -8.91050019e+01 -6.74097217e+01 -6.28351027e+01 35 7.78434130e+01 8.19371338e+01 6.38673552e+01 | 7.78434130e+01 8.19371338e+01 6.38673552e+01 36 3.85599887e+01 -7.57336431e+01 6.91144565e+01 | 3.85599887e+01 -7.57336431e+01 6.91144565e+01 37 -4.07768707e+00 -1.17541332e+01 1.40287505e+01 | -4.07768707e+00 -1.17541332e+01 1.40287505e+01 38 -1.15994997e+02 -1.04300652e+02 -2.26233882e+02 | -1.15994997e+02 -1.04300652e+02 -2.26233882e+02 39 9.89851074e+01 9.43452850e+01 2.34974150e+02 | 9.89851074e+01 9.43452850e+01 2.34974150e+02 40 -5.03098643e-01 -4.02547514e+00 7.23042620e-01 | -5.03098643e-01 -4.02547514e+00 7.23042620e-01 41 -1.23885667e+02 -1.13657885e+02 2.18667857e+02 | -1.23885667e+02 -1.13657885e+02 2.18667857e+02 42 1.14263698e+02 1.28234119e+02 -2.23431838e+02 | 1.14263698e+02 1.28234119e+02 -2.23431838e+02 43 3.39279765e+00 -1.69516285e+00 -2.36339138e+00 | 3.39279765e+00 -1.69516285e+00 -2.36339138e+00 44 4.20580333e+00 -1.35183686e+01 9.84432283e+00 | 4.20580333e+00 -1.35183686e+01 9.84432283e+00 45 -2.95489905e-01 4.36265436e-01 -2.14660075e-01 | -2.95489905e-01 4.36265436e-01 -2.14660075e-01 46 2.49043175e+00 4.55669342e+00 -1.03610516e+01 | 2.49043175e+00 4.55669342e+00 -1.03610516e+01 47 4.95926481e-01 1.04499190e+00 6.16838614e+00 | 4.95926481e-01 1.04499190e+00 6.16838614e+00 48 -1.50473537e+02 1.26934803e+02 3.21620365e+02 | -1.50473537e+02 1.26934803e+02 3.21620365e+02 49 2.20306962e+00 7.32754052e-01 -6.42511459e-01 | 2.20306962e+00 7.32754052e-01 -6.42511459e-01 50 -4.13125311e+01 6.93703834e+00 4.13204171e+01 | -4.13125311e+01 6.93703834e+00 4.13204171e+01 51 3.58020913e+00 5.75147743e+00 5.35514749e+00 | 3.58020913e+00 5.75147743e+00 5.35514749e+00 52 1.10611042e+01 6.20641398e+00 -7.43472160e+00 | 1.10611042e+01 6.20641398e+00 -7.43472160e+00 53 3.06388481e+00 5.01745833e+00 3.60889395e+00 | 3.06388481e+00 5.01745833e+00 3.60889395e+00 54 -2.00697881e+01 -2.29753525e+01 -4.81074725e+00 | -2.00697881e+01 -2.29753525e+01 -4.81074725e+00 55 1.63203036e+01 2.48176246e+01 1.01055317e+01 | 1.63203036e+01 2.48176246e+01 1.01055317e+01 56 -1.38694694e+01 -1.11698287e+01 -6.06771955e+00 | -1.38694694e+01 -1.11698287e+01 -6.06771955e+00 57 6.94733138e+00 -1.74528692e+01 3.18139436e+01 | 6.94733138e+00 -1.74528692e+01 3.18139436e+01 58 1.29297929e+01 2.35995398e+01 -8.71232369e+00 | 1.29297929e+01 2.35995398e+01 -8.71232369e+00 59 3.02113202e+00 3.06239830e+00 2.73910844e+00 | 3.02113202e+00 3.06239830e+00 2.73910844e+00 60 -1.04658544e+00 -2.24614821e+00 -1.27915457e+00 | -1.04658544e+00 -2.24614821e+00 -1.27915457e+00 61 2.21260067e+00 4.98822607e+00 4.51146798e+00 | 2.21260067e+00 4.98822607e+00 4.51146798e+00 62 -2.83000144e+02 -2.88569125e+02 -1.95006424e+02 | -2.83000144e+02 -2.88569125e+02 -1.95006424e+02 63 2.83306010e+02 2.88075500e+02 1.96485403e+02 | 2.83306010e+02 2.88075500e+02 1.96485403e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 56, 16, 0, 41, 40, 28, 8, 7, 63, 35, 15, 60, 61, 59, 11, 2, 21, 46, 23, 34, 17, 53, 19, 62, 26, 25, 51, 6, 47, 33, 39, 44, 30, 20, 10, 43, 58, 50, 31, 5, 4, 49, 36, 32, 52, 18, 29, 57, 42, 38, 27, 45, 22, 55, 54, 1, 48, 37, 14, 12, 13, 24, 9] 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)) = 92.78698494381347 V(r_1,...,r_N) = 92.78698494381328 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.48690992e+00 -7.12482227e+00 -3.67334911e+00 | -9.48690992e+00 -7.12482227e+00 -3.67334911e+00 1 1.31896067e+01 8.44307241e+00 -8.19888970e+00 | 1.31896067e+01 8.44307241e+00 -8.19888970e+00 2 -6.98412766e+00 -4.88436559e+00 -1.01436114e+01 | -6.98412766e+00 -4.88436559e+00 -1.01436114e+01 3 3.82371603e+00 8.47000030e+00 5.66038393e+00 | 3.82371603e+00 8.47000030e+00 5.66038393e+00 4 9.64698420e-01 -4.68792281e+00 8.94669023e+00 | 9.64698420e-01 -4.68792281e+00 8.94669023e+00 5 -1.32554762e+01 -1.10614010e+01 -7.41346666e+00 | -1.32554762e+01 -1.10614010e+01 -7.41346666e+00 6 -4.19299770e+00 3.55647951e+00 5.15402251e+00 | -4.19299770e+00 3.55647951e+00 5.15402251e+00 7 -1.88832283e+01 -2.36360143e+01 3.32410037e+01 | -1.88832283e+01 -2.36360143e+01 3.32410037e+01 8 -2.38924028e+00 -4.26452912e+00 -1.27114697e+01 | -2.38924028e+00 -4.26452912e+00 -1.27114697e+01 9 -5.45064480e+01 2.54139315e+01 -1.01982572e+01 | -5.45064480e+01 2.54139315e+01 -1.01982572e+01 10 -5.39347230e+00 -1.91983023e+00 -5.22089884e+00 | -5.39347230e+00 -1.91983023e+00 -5.22089884e+00 11 1.02924734e+01 6.04936927e-02 7.54615248e-01 | 1.02924734e+01 6.04936927e-02 7.54615248e-01 12 5.38956464e+01 -2.29479969e+01 2.29551876e+01 | 5.38956464e+01 -2.29479969e+01 2.29551876e+01 13 2.02775709e+01 -2.32852481e+01 -1.17058524e+01 | 2.02775709e+01 -2.32852481e+01 -1.17058524e+01 14 1.30462377e+01 1.04075922e+01 -1.70801324e+01 | 1.30462377e+01 1.04075922e+01 -1.70801324e+01 15 2.77950450e+01 -1.20410964e+01 2.52962711e+00 | 2.77950450e+01 -1.20410964e+01 2.52962711e+00 16 -3.54982068e+01 -3.96676242e+01 -2.93874792e+01 | -3.54982068e+01 -3.96676242e+01 -2.93874792e+01 17 1.56412104e+01 -1.14405686e+01 5.07467137e+01 | 1.56412104e+01 -1.14405686e+01 5.07467137e+01 18 1.31831655e+01 4.67877980e+01 -2.29435160e+01 | 1.31831655e+01 4.67877980e+01 -2.29435160e+01 19 4.06895300e+00 7.58419792e+00 -2.09263081e+00 | 4.06895300e+00 7.58419792e+00 -2.09263081e+00 20 6.34795208e+00 3.30624282e+01 -3.20587051e+01 | 6.34795208e+00 3.30624282e+01 -3.20587051e+01 21 3.38177693e+00 -1.20896218e+01 -1.08155116e+01 | 3.38177693e+00 -1.20896218e+01 -1.08155116e+01 22 -5.28873524e+01 -2.51712327e+01 -3.06469084e+01 | -5.28873524e+01 -2.51712327e+01 -3.06469084e+01 23 5.26399648e+01 2.40350566e+01 2.72394119e+01 | 5.26399648e+01 2.40350566e+01 2.72394119e+01 24 -1.70079893e-01 -8.72243642e+00 -1.23578417e+01 | -1.70079893e-01 -8.72243642e+00 -1.23578417e+01 25 3.72691097e+01 5.50168425e+00 -2.28828813e+01 | 3.72691097e+01 5.50168425e+00 -2.28828813e+01 26 -1.50283093e+01 -6.87567864e+00 -2.18618228e+01 | -1.50283093e+01 -6.87567864e+00 -2.18618228e+01 27 1.47817364e+01 6.30205085e+00 2.18416296e+01 | 1.47817364e+01 6.30205085e+00 2.18416296e+01 28 -5.74144584e+00 3.01036964e+00 3.08929545e+00 | -5.74144584e+00 3.01036964e+00 3.08929545e+00 29 2.54050776e+01 -2.31266225e+01 -2.96616616e+01 | 2.54050776e+01 -2.31266225e+01 -2.96616616e+01 30 -1.96149693e+01 7.52991288e+00 2.76132977e+01 | -1.96149693e+01 7.52991288e+00 2.76132977e+01 31 -1.20981593e+00 -2.91906987e-01 -5.30800271e-01 | -1.20981593e+00 -2.91906987e-01 -5.30800271e-01 32 1.78356740e+00 2.18640895e+00 -3.61291723e-01 | 1.78356740e+00 2.18640895e+00 -3.61291723e-01 33 2.30981072e+01 -2.19416665e+01 -2.62058695e+01 | 2.30981072e+01 -2.19416665e+01 -2.62058695e+01 34 -7.13066526e+00 -7.52595160e+00 7.06044883e+00 | -7.13066526e+00 -7.52595160e+00 7.06044883e+00 35 -7.16855136e+00 7.21059129e+00 -4.15721461e+00 | -7.16855136e+00 7.21059129e+00 -4.15721461e+00 36 1.91094615e+00 2.63788418e+00 -1.16424106e-01 | 1.91094615e+00 2.63788418e+00 -1.16424106e-01 37 -1.17468107e+00 -2.25688488e+00 5.04332580e+00 | -1.17468107e+00 -2.25688488e+00 5.04332580e+00 38 -2.59320129e+01 1.87778187e+01 2.43013500e+01 | -2.59320129e+01 1.87778187e+01 2.43013500e+01 39 2.43398599e+00 3.25995033e+00 7.91711313e-01 | 2.43398599e+00 3.25995033e+00 7.91711313e-01 40 2.92274505e+00 -1.81540256e+01 1.54274749e+01 | 2.92274505e+00 -1.81540256e+01 1.54274749e+01 41 3.79341514e+01 -4.28365990e+01 -3.00292205e+01 | 3.79341514e+01 -4.28365990e+01 -3.00292205e+01 42 -1.81109535e+01 1.64346458e+01 1.27470218e+01 | -1.81109535e+01 1.64346458e+01 1.27470218e+01 43 9.16068862e-01 4.88072817e+00 1.25915880e+00 | 9.16068862e-01 4.88072817e+00 1.25915880e+00 44 -1.93521836e+01 -1.26903394e+01 -1.69401483e+01 | -1.93521836e+01 -1.26903394e+01 -1.69401483e+01 45 1.95450100e+01 1.32357688e+01 1.73815912e+01 | 1.95450100e+01 1.32357688e+01 1.73815912e+01 46 -2.74775872e+01 3.90783799e+01 2.83284137e+01 | -2.74775872e+01 3.90783799e+01 2.83284137e+01 47 -3.27751515e+01 -1.56063904e+01 2.36802562e+01 | -3.27751515e+01 -1.56063904e+01 2.36802562e+01 48 -4.35601248e+01 -4.03705734e+01 -6.64261598e+00 | -4.35601248e+01 -4.03705734e+01 -6.64261598e+00 49 3.83789794e+01 3.75559446e+01 6.86572837e+00 | 3.83789794e+01 3.75559446e+01 6.86572837e+00 50 -5.65408973e+00 1.11878238e+01 2.18830830e+01 | -5.65408973e+00 1.11878238e+01 2.18830830e+01 51 -8.09875064e+01 6.50178057e+01 -9.97163101e+01 | -8.09875064e+01 6.50178057e+01 -9.97163101e+01 52 -8.36659250e+01 -7.21834390e+01 -9.59464950e+01 | -8.36659250e+01 -7.21834390e+01 -9.59464950e+01 53 8.40600007e+01 7.39932961e+01 9.42934430e+01 | 8.40600007e+01 7.39932961e+01 9.42934430e+01 54 -2.84474405e+00 -2.68247249e+00 -8.29927717e+00 | -2.84474405e+00 -2.68247249e+00 -8.29927717e+00 55 4.86792619e+00 9.30583481e-01 6.88012734e+00 | 4.86792619e+00 9.30583481e-01 6.88012734e+00 56 -2.44490257e+01 1.97729124e+01 2.53227034e+00 | -2.44490257e+01 1.97729124e+01 2.53227034e+00 57 -1.11921402e+00 -1.05087975e+00 9.45358561e+00 | -1.11921402e+00 -1.05087975e+00 9.45358561e+00 58 -5.61426523e+01 4.26032945e+00 1.10864690e+01 | -5.61426523e+01 4.26032945e+00 1.10864690e+01 59 3.26045731e+01 2.19807854e+01 1.84912040e+01 | 3.26045731e+01 2.19807854e+01 1.84912040e+01 60 3.31382730e+01 1.46613725e+01 -2.28067474e+01 | 3.31382730e+01 1.46613725e+01 -2.28067474e+01 61 -1.91044260e+00 3.39284227e-01 -2.03397856e+00 | -1.91044260e+00 3.39284227e-01 -2.03397856e+00 62 8.21729036e+01 -6.59695901e+01 9.82001298e+01 | 8.21729036e+01 -6.59695901e+01 9.82001298e+01 63 2.92641197e+00 -1.05965097e+00 -6.37392434e-01 | 2.92641197e+00 -1.05965097e+00 -6.37392434e-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 = [60, 22, 62, 38, 61, 17, 59, 47, 33, 51, 52, 20, 35, 57, 58, 36, 37, 5, 21, 46, 11, 18, 1, 50, 31, 32, 27, 26, 42, 39, 34, 24, 25, 8, 30, 12, 15, 16, 3, 29, 48, 53, 28, 54, 55, 49, 19, 7, 40, 45, 23, 9, 10, 41, 43, 44, 63, 13, 14, 6, 0, 4, 2, 56] 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)) = 28.91643890028745 V(r_1,...,r_N) = 28.916438900287226 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 7.92554285e-01 6.58755137e-01 3.71735118e-01 | 7.92554285e-01 6.58755137e-01 3.71735118e-01 1 -1.22139197e+01 6.76254454e+00 -5.20089650e+00 | -1.22139197e+01 6.76254454e+00 -5.20089650e+00 2 2.60808430e-01 -4.62050684e-01 1.93017490e+00 | 2.60808430e-01 -4.62050684e-01 1.93017490e+00 3 1.49660922e+01 -2.29812673e+01 -2.41086006e+01 | 1.49660922e+01 -2.29812673e+01 -2.41086006e+01 4 1.11730968e+01 -9.41020242e+00 -4.37180115e-01 | 1.11730968e+01 -9.41020242e+00 -4.37180115e-01 5 2.00181528e+00 3.51533048e+00 4.53429981e+00 | 2.00181528e+00 3.51533048e+00 4.53429981e+00 6 -8.80190844e+00 -2.02797579e-01 -5.47555456e+00 | -8.80190844e+00 -2.02797579e-01 -5.47555456e+00 7 9.91204651e+00 -3.20709253e-01 5.27719871e+00 | 9.91204651e+00 -3.20709253e-01 5.27719871e+00 8 -1.47529729e+00 1.13001796e+00 3.95257213e-01 | -1.47529729e+00 1.13001796e+00 3.95257213e-01 9 -2.12940546e+00 1.19535463e+00 -9.19081594e-01 | -2.12940546e+00 1.19535463e+00 -9.19081594e-01 10 -1.96308793e+00 -9.98189005e-01 1.77830882e-01 | -1.96308793e+00 -9.98189005e-01 1.77830882e-01 11 4.32442823e-01 9.84809649e-01 1.52872663e+00 | 4.32442823e-01 9.84809649e-01 1.52872663e+00 12 -2.05873306e+00 -2.84883454e+00 -1.48638573e+00 | -2.05873306e+00 -2.84883454e+00 -1.48638573e+00 13 3.20142270e+00 3.81087215e+00 3.12586881e+00 | 3.20142270e+00 3.81087215e+00 3.12586881e+00 14 6.57356555e-01 2.18588276e-01 -3.21144722e-01 | 6.57356555e-01 2.18588276e-01 -3.21144722e-01 15 -1.18260157e-01 -1.47952974e-01 1.24002197e-01 | -1.18260157e-01 -1.47952974e-01 1.24002197e-01 16 -3.19047592e+01 -1.05069032e+01 -3.07175757e+01 | -3.19047592e+01 -1.05069032e+01 -3.07175757e+01 17 3.07780064e+01 9.32084811e+00 2.87523349e+01 | 3.07780064e+01 9.32084811e+00 2.87523349e+01 18 6.95660285e-01 7.42994831e-01 5.40340654e-01 | 6.95660285e-01 7.42994831e-01 5.40340654e-01 19 -2.60166841e-02 -1.26096982e+00 8.31911279e-02 | -2.60166841e-02 -1.26096982e+00 8.31911279e-02 20 -1.46332412e+01 1.96445839e+01 2.78738978e+01 | -1.46332412e+01 1.96445839e+01 2.78738978e+01 21 -1.51467953e+01 -1.07237646e+01 1.25299288e+01 | -1.51467953e+01 -1.07237646e+01 1.25299288e+01 22 2.18990741e-02 6.81674071e-01 7.53692928e-01 | 2.18990741e-02 6.81674071e-01 7.53692928e-01 23 9.42750030e-01 -1.29004306e+00 6.63631962e-01 | 9.42750030e-01 -1.29004306e+00 6.63631962e-01 24 -4.58723572e+00 -3.33895316e+00 -2.84899469e+00 | -4.58723572e+00 -3.33895316e+00 -2.84899469e+00 25 -5.55967511e+00 -2.91762940e+00 7.36927152e-01 | -5.55967511e+00 -2.91762940e+00 7.36927152e-01 26 6.27954605e+00 8.11701549e+00 -4.29399390e+00 | 6.27954605e+00 8.11701549e+00 -4.29399390e+00 27 1.35120782e+00 1.24535167e+00 1.28994624e+00 | 1.35120782e+00 1.24535167e+00 1.28994624e+00 28 3.34384543e+00 -3.60366903e+00 3.50073892e+00 | 3.34384543e+00 -3.60366903e+00 3.50073892e+00 29 4.03141284e+00 -2.71037758e+01 -1.83636740e+01 | 4.03141284e+00 -2.71037758e+01 -1.83636740e+01 30 1.36793402e+01 1.05534486e+01 -1.23229860e+01 | 1.36793402e+01 1.05534486e+01 -1.23229860e+01 31 1.05459687e+00 1.42241888e+00 9.66278124e-01 | 1.05459687e+00 1.42241888e+00 9.66278124e-01 32 -4.02211570e+01 -9.11916582e+01 -8.89208493e+01 | -4.02211570e+01 -9.11916582e+01 -8.89208493e+01 33 3.98012162e+01 8.98028930e+01 8.87148155e+01 | 3.98012162e+01 8.98028930e+01 8.87148155e+01 34 9.25661644e-01 2.86969477e+00 1.59994227e+00 | 9.25661644e-01 2.86969477e+00 1.59994227e+00 35 -3.02344921e+00 -5.37100144e-01 7.25333609e+00 | -3.02344921e+00 -5.37100144e-01 7.25333609e+00 36 -4.36291097e+00 -3.25231334e+00 -1.01482351e+00 | -4.36291097e+00 -3.25231334e+00 -1.01482351e+00 37 -5.69460490e+00 -1.25888753e+01 7.55816088e+00 | -5.69460490e+00 -1.25888753e+01 7.55816088e+00 38 7.46521377e-01 8.33404845e-01 -5.93866757e-01 | 7.46521377e-01 8.33404845e-01 -5.93866757e-01 39 -2.01496719e+01 -1.08427373e+01 -6.66752208e-01 | -2.01496719e+01 -1.08427373e+01 -6.66752208e-01 40 -4.78549242e+01 -5.02626260e+01 -6.68291022e+01 | -4.78549242e+01 -5.02626260e+01 -6.68291022e+01 41 -2.69706068e+01 -3.84230256e+01 1.08453442e+02 | -2.69706068e+01 -3.84230256e+01 1.08453442e+02 42 7.62706262e+01 8.83534837e+01 -4.35004011e+01 | 7.62706262e+01 8.83534837e+01 -4.35004011e+01 43 -1.93935118e+00 8.23884120e-01 3.15820556e-01 | -1.93935118e+00 8.23884120e-01 3.15820556e-01 44 -4.98745650e-01 1.03575012e+00 -5.15398841e-01 | -4.98745650e-01 1.03575012e+00 -5.15398841e-01 45 -1.03202725e+00 2.65225895e-01 -6.60502155e-01 | -1.03202725e+00 2.65225895e-01 -6.60502155e-01 46 7.82028570e+00 1.75793668e+01 -7.52208749e+00 | 7.82028570e+00 1.75793668e+01 -7.52208749e+00 47 -9.82051014e+00 -1.84127646e+01 1.29810143e+01 | -9.82051014e+00 -1.84127646e+01 1.29810143e+01 48 -4.71023458e+01 -4.45620907e+01 -2.89916008e+01 | -4.71023458e+01 -4.45620907e+01 -2.89916008e+01 49 4.82482842e+01 4.41216266e+01 2.91844278e+01 | 4.82482842e+01 4.41216266e+01 2.91844278e+01 50 -1.00751563e+00 -2.41251636e+00 -1.42768651e+01 | -1.00751563e+00 -2.41251636e+00 -1.42768651e+01 51 -1.25098476e+00 1.80575865e+00 1.42666379e+01 | -1.25098476e+00 1.80575865e+00 1.42666379e+01 52 1.89402066e+01 1.13689645e+01 3.73029088e+00 | 1.89402066e+01 1.13689645e+01 3.73029088e+00 53 1.13408041e-02 1.22514019e-01 -1.53698281e+00 | 1.13408041e-02 1.22514019e-01 -1.53698281e+00 54 -1.45010881e+01 -1.43363189e+01 -2.58209340e+01 | -1.45010881e+01 -1.43363189e+01 -2.58209340e+01 55 1.59953977e+01 1.37048165e+01 2.46286444e+01 | 1.59953977e+01 1.37048165e+01 2.46286444e+01 56 4.80382485e+00 -4.99892373e-01 -1.13344603e+01 | 4.80382485e+00 -4.99892373e-01 -1.13344603e+01 57 -1.54144023e+00 2.01567464e-01 -1.47208422e+00 | -1.54144023e+00 2.01567464e-01 -1.47208422e+00 58 -2.67231313e+00 2.78670491e+01 1.83648421e+01 | -2.67231313e+00 2.78670491e+01 1.83648421e+01 59 -1.16248493e+00 -1.74682171e+00 8.11598358e-02 | -1.16248493e+00 -1.74682171e+00 8.11598358e-02 60 1.10968256e+01 1.72281927e+01 -1.05890920e+01 | 1.10968256e+01 1.72281927e+01 -1.05890920e+01 61 -8.04270806e-02 7.40502622e-01 -1.57597704e+00 | -8.04270806e-02 7.40502622e-01 -1.57597704e+00 62 -2.11026392e+01 -3.07739083e+01 -2.70787335e+01 | -2.11026392e+01 -3.07739083e+01 -2.70787335e+01 63 2.23714416e+01 2.92310568e+01 2.71080438e+01 | 2.23714416e+01 2.92310568e+01 2.71080438e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pb (Configuration in file "config-Pb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 58, 48, 44, 39, 41, 49, 18, 9, 8, 15, 57, 62, 42, 36, 10, 55, 40, 7, 0, 63, 37, 35, 38, 33, 31, 52, 28, 27, 53, 60, 25, 46, 24, 51, 22, 14, 21, 23, 4, 17, 5, 13, 59, 3, 54, 32, 61, 2, 6, 56, 34, 26, 29, 45, 16, 50, 11, 1, 43, 30, 47, 12, 20] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 425.87868407090696 V(r_1,...,r_N) = 425.87868407090724 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 -1.00020526e+01 -4.51106165e+00 -6.06774299e+00 | -1.00020526e+01 -4.51106165e+00 -6.06774299e+00 1 -6.17746665e+00 -1.16738759e+01 1.43140858e+01 | -6.17746665e+00 -1.16738759e+01 1.43140858e+01 2 1.22025283e+01 1.62789775e+01 -2.19686199e+01 | 1.22025283e+01 1.62789775e+01 -2.19686199e+01 3 -1.30968267e+00 -6.72968116e+00 1.38295426e+00 | -1.30968267e+00 -6.72968116e+00 1.38295426e+00 4 -1.04913331e+01 -2.40549688e+01 -1.37555133e+01 | -1.04913331e+01 -2.40549688e+01 -1.37555133e+01 5 -9.14410528e+00 2.11865227e+01 -7.24640033e+00 | -9.14410528e+00 2.11865227e+01 -7.24640033e+00 6 -1.93316839e+01 -1.53190070e+01 -3.00498966e+00 | -1.93316839e+01 -1.53190070e+01 -3.00498966e+00 7 2.25671659e+00 1.06034281e+01 3.36275458e+00 | 2.25671659e+00 1.06034281e+01 3.36275458e+00 8 -2.61276905e+01 -2.75160183e+01 -1.85365546e+01 | -2.61276905e+01 -2.75160183e+01 -1.85365546e+01 9 3.38072083e+01 -1.77437442e+01 -8.25155599e+01 | 3.38072083e+01 -1.77437442e+01 -8.25155599e+01 10 1.35518781e+01 4.68128046e+00 -1.41202637e+01 | 1.35518781e+01 4.68128046e+00 -1.41202637e+01 11 6.28044724e+00 3.74281733e+00 -1.53363831e+00 | 6.28044724e+00 3.74281733e+00 -1.53363831e+00 12 2.33107001e+01 -2.70193514e+01 1.39924960e+01 | 2.33107001e+01 -2.70193514e+01 1.39924960e+01 13 3.42731253e+01 2.59814243e+00 -2.58720080e+01 | 3.42731253e+01 2.59814243e+00 -2.58720080e+01 14 -4.65805620e+01 4.88977672e+01 8.86273258e+01 | -4.65805620e+01 4.88977672e+01 8.86273258e+01 15 -2.78606615e+01 -1.20321364e+01 8.58376437e+00 | -2.78606615e+01 -1.20321364e+01 8.58376437e+00 16 -1.25356713e+00 -1.27154747e+00 -1.92130643e+00 | -1.25356713e+00 -1.27154747e+00 -1.92130643e+00 17 1.90711157e+00 -6.85578408e+00 -2.85727904e+00 | 1.90711157e+00 -6.85578408e+00 -2.85727904e+00 18 -1.76056899e+00 -1.65580521e+00 -4.79722988e+00 | -1.76056899e+00 -1.65580521e+00 -4.79722988e+00 19 -9.99924034e-01 7.76444285e+00 -9.96529755e+00 | -9.99924034e-01 7.76444285e+00 -9.96529755e+00 20 -2.93178393e+00 8.11544914e+00 -1.28404796e+00 | -2.93178393e+00 8.11544914e+00 -1.28404796e+00 21 8.59282117e+00 -2.83085337e+01 -1.50866004e+01 | 8.59282117e+00 -2.83085337e+01 -1.50866004e+01 22 -1.58223162e+01 9.31160414e+00 -3.29720118e+00 | -1.58223162e+01 9.31160414e+00 -3.29720118e+00 23 -9.58120065e+00 1.06935505e+01 -5.61543924e-01 | -9.58120065e+00 1.06935505e+01 -5.61543924e-01 24 1.04948027e+01 3.28386130e-01 -2.07152968e+01 | 1.04948027e+01 3.28386130e-01 -2.07152968e+01 25 -5.98008497e+00 2.42296087e+00 -4.63225561e+00 | -5.98008497e+00 2.42296087e+00 -4.63225561e+00 26 -5.78343905e+00 -5.07774793e+00 -1.84687909e+01 | -5.78343905e+00 -5.07774793e+00 -1.84687909e+01 27 1.10372112e+01 1.13817603e+01 9.61073896e+00 | 1.10372112e+01 1.13817603e+01 9.61073896e+00 28 3.13387187e+01 -7.59584345e-02 -6.30836936e+00 | 3.13387187e+01 -7.59584345e-02 -6.30836936e+00 29 3.90732360e+01 -2.64254911e+01 -3.01023222e+01 | 3.90732360e+01 -2.64254911e+01 -3.01023222e+01 30 -2.27361019e+01 -1.20920362e+01 -1.13258212e+01 | -2.27361019e+01 -1.20920362e+01 -1.13258212e+01 31 2.10096354e+01 2.41462826e+01 1.11394070e+01 | 2.10096354e+01 2.41462826e+01 1.11394070e+01 32 -1.26582434e+01 -1.02768797e+01 -1.10046679e+01 | -1.26582434e+01 -1.02768797e+01 -1.10046679e+01 33 1.54686727e+01 -8.87657466e+00 -7.27075380e+00 | 1.54686727e+01 -8.87657466e+00 -7.27075380e+00 34 -1.08024451e+01 7.38503131e+00 4.07714288e+00 | -1.08024451e+01 7.38503131e+00 4.07714288e+00 35 -2.74407924e+00 -1.16721302e+01 -1.69610194e+01 | -2.74407924e+00 -1.16721302e+01 -1.69610194e+01 36 8.83346078e-01 -4.29140928e+00 2.76575971e+00 | 8.83346078e-01 -4.29140928e+00 2.76575971e+00 37 -9.49459038e+00 -2.03315596e+00 3.14617511e+01 | -9.49459038e+00 -2.03315596e+00 3.14617511e+01 38 -1.52265823e+01 9.33072500e+00 1.46735146e+01 | -1.52265823e+01 9.33072500e+00 1.46735146e+01 39 -3.63166368e+01 -1.21852700e+01 5.13564632e+01 | -3.63166368e+01 -1.21852700e+01 5.13564632e+01 40 2.63003746e+01 -3.17458331e+01 1.54112005e+01 | 2.63003746e+01 -3.17458331e+01 1.54112005e+01 41 -1.95928792e+01 -3.20446304e+01 1.16275455e+01 | -1.95928792e+01 -3.20446304e+01 1.16275455e+01 42 -6.87171025e+00 3.19145863e+01 2.02090748e+00 | -6.87171025e+00 3.19145863e+01 2.02090748e+00 43 3.80896496e+00 1.12146686e+00 3.42143591e-01 | 3.80896496e+00 1.12146686e+00 3.42143591e-01 44 -1.98497358e+00 -1.86648953e+01 5.89997300e+00 | -1.98497358e+00 -1.86648953e+01 5.89997300e+00 45 1.13831192e+01 1.18832287e+01 1.73480251e+01 | 1.13831192e+01 1.18832287e+01 1.73480251e+01 46 1.08120662e+01 9.85342946e-01 -2.67817360e+01 | 1.08120662e+01 9.85342946e-01 -2.67817360e+01 47 -1.26264533e+01 -8.65361962e+00 1.37674663e+01 | -1.26264533e+01 -8.65361962e+00 1.37674663e+01 48 -1.76975376e+01 -2.86949235e+01 -1.49252577e+01 | -1.76975376e+01 -2.86949235e+01 -1.49252577e+01 49 8.26057687e+00 3.10307625e+01 1.61628145e+01 | 8.26057687e+00 3.10307625e+01 1.61628145e+01 50 -1.70370948e+01 1.93202040e+01 -6.45567490e+00 | -1.70370948e+01 1.93202040e+01 -6.45567490e+00 51 3.50072248e+00 3.27817944e+01 2.60897403e+01 | 3.50072248e+00 3.27817944e+01 2.60897403e+01 52 7.65079496e+00 1.25565032e+01 -2.88495996e+00 | 7.65079496e+00 1.25565032e+01 -2.88495996e+00 53 1.15536058e+00 4.06288269e+00 8.17680560e+00 | 1.15536058e+00 4.06288269e+00 8.17680560e+00 54 -2.21366637e+01 -1.69742280e+01 -6.40951037e+00 | -2.21366637e+01 -1.69742280e+01 -6.40951037e+00 55 1.88979738e+01 2.15647454e+01 1.11265431e+01 | 1.88979738e+01 2.15647454e+01 1.11265431e+01 56 1.99041255e+01 -8.56601067e+00 -3.44487275e+01 | 1.99041255e+01 -8.56601067e+00 -3.44487275e+01 57 3.24105434e+01 7.72571351e+00 1.25634772e+01 | 3.24105434e+01 7.72571351e+00 1.25634772e+01 58 -2.85351305e+01 2.70831476e+01 3.49208276e+01 | -2.85351305e+01 2.70831476e+01 3.49208276e+01 59 7.12828673e+00 7.27299727e+00 1.16577769e+01 | 7.12828673e+00 7.27299727e+00 1.16577769e+01 60 1.00800670e+01 -1.04256185e+00 -1.40052077e+01 | 1.00800670e+01 -1.04256185e+00 -1.40052077e+01 61 8.97737346e+00 8.89573160e+00 8.34020356e+00 | 8.97737346e+00 8.89573160e+00 8.34020356e+00 62 1.26196470e+00 5.92293639e+00 1.51762011e+01 | 1.26196470e+00 5.92293639e+00 1.51762011e+01 63 5.78771304e-01 1.09369914e+00 1.11235872e+00 | 5.78771304e-01 1.09369914e+00 1.11235872e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [44, 19, 3, 2, 25, 9, 33, 52, 29, 5, 53, 26, 41, 22, 58, 24, 39, 40, 34, 1, 42, 45, 13, 43, 15, 4, 11, 48, 38, 8, 56, 49, 51, 6, 18, 63, 46, 54, 28, 16, 17, 12, 20, 23, 0, 21, 36, 59, 27, 31, 60, 32, 7, 10, 37, 57, 30, 55, 14, 47, 50, 62, 61, 35] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 27.256360549580258 V(r_1,...,r_N) = 27.25636054958021 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 8.83041075e-01 9.72030324e-01 7.31470636e-01 | 8.83041075e-01 9.72030324e-01 7.31470636e-01 1 -1.04962926e+01 1.29115479e+01 -4.53213092e+00 | -1.04962926e+01 1.29115479e+01 -4.53213092e+00 2 2.46119425e-01 1.08876621e+00 -3.58684914e-01 | 2.46119425e-01 1.08876621e+00 -3.58684914e-01 3 -3.58271755e+01 4.65258687e+00 2.50903594e+00 | -3.58271755e+01 4.65258687e+00 2.50903594e+00 4 1.36594070e+01 -1.84556388e+01 4.48345233e+00 | 1.36594070e+01 -1.84556388e+01 4.48345233e+00 5 4.51153725e+00 -5.47613127e+00 -1.40674618e+01 | 4.51153725e+00 -5.47613127e+00 -1.40674618e+01 6 -4.46702904e+00 3.19556113e+00 -1.12052333e-01 | -4.46702904e+00 3.19556113e+00 -1.12052333e-01 7 -3.64553563e+00 1.14782712e+00 -2.38789621e+00 | -3.64553563e+00 1.14782712e+00 -2.38789621e+00 8 -2.43374850e+00 -3.37854662e+00 -3.29173221e+00 | -2.43374850e+00 -3.37854662e+00 -3.29173221e+00 9 7.29747730e+00 -4.64263831e+00 -4.21507225e-01 | 7.29747730e+00 -4.64263831e+00 -4.21507225e-01 10 3.38908423e-02 3.67505945e-01 9.79690656e-01 | 3.38908423e-02 3.67505945e-01 9.79690656e-01 11 -5.83435757e-01 -4.26528910e-01 -4.42237822e-02 | -5.83435757e-01 -4.26528910e-01 -4.42237822e-02 12 -6.95663599e-01 1.17929331e+00 -2.23624057e-01 | -6.95663599e-01 1.17929331e+00 -2.23624057e-01 13 2.99589512e+00 -6.96075897e+00 -3.41049916e+00 | 2.99589512e+00 -6.96075897e+00 -3.41049916e+00 14 7.40775797e-01 -9.79615691e+00 1.22059927e+01 | 7.40775797e-01 -9.79615691e+00 1.22059927e+01 15 -3.26570551e+01 -2.18654538e+01 3.65769937e+01 | -3.26570551e+01 -2.18654538e+01 3.65769937e+01 16 -6.91834261e+00 -1.07731406e+01 -8.82455022e+00 | -6.91834261e+00 -1.07731406e+01 -8.82455022e+00 17 1.05049542e+01 -5.06508780e+00 2.78428558e+00 | 1.05049542e+01 -5.06508780e+00 2.78428558e+00 18 1.45969945e-02 -5.49885560e-01 1.49771546e+00 | 1.45969945e-02 -5.49885560e-01 1.49771546e+00 19 -5.15580976e+00 6.76416019e+00 -8.74743437e+00 | -5.15580976e+00 6.76416019e+00 -8.74743437e+00 20 -4.33918980e+00 4.35817764e+00 9.07153990e+00 | -4.33918980e+00 4.35817764e+00 9.07153990e+00 21 -1.01616494e+00 -4.69433570e-01 -6.23452440e-01 | -1.01616494e+00 -4.69433570e-01 -6.23452440e-01 22 -5.86024900e+00 1.67382313e+01 4.95032296e+00 | -5.86024900e+00 1.67382313e+01 4.95032296e+00 23 -2.21675486e+00 1.60874334e+01 -9.39813595e+00 | -2.21675486e+00 1.60874334e+01 -9.39813595e+00 24 3.06411072e+01 3.42350583e+00 -2.79694745e+01 | 3.06411072e+01 3.42350583e+00 -2.79694745e+01 25 -4.33507607e+00 -3.23140866e+00 4.81423424e+00 | -4.33507607e+00 -3.23140866e+00 4.81423424e+00 26 4.00224951e+00 -3.36479979e+00 -1.09185579e+01 | 4.00224951e+00 -3.36479979e+00 -1.09185579e+01 27 2.59453244e-01 7.96964664e+00 7.90356963e+00 | 2.59453244e-01 7.96964664e+00 7.90356963e+00 28 3.91664993e+01 2.47699635e+01 -2.80044326e+01 | 3.91664993e+01 2.47699635e+01 -2.80044326e+01 29 1.78643735e-01 -1.56308364e+00 -9.84612708e-01 | 1.78643735e-01 -1.56308364e+00 -9.84612708e-01 30 4.07645341e+00 -7.07334562e+00 7.26554981e+00 | 4.07645341e+00 -7.07334562e+00 7.26554981e+00 31 1.10818143e+00 4.05114307e-01 1.46032208e-01 | 1.10818143e+00 4.05114307e-01 1.46032208e-01 32 -1.01466256e+01 -1.04419152e+01 -7.71977390e+00 | -1.01466256e+01 -1.04419152e+01 -7.71977390e+00 33 8.54959647e+00 1.14954394e+01 6.91912474e+00 | 8.54959647e+00 1.14954394e+01 6.91912474e+00 34 -2.27493634e+01 -1.12054523e+01 -1.42631427e+00 | -2.27493634e+01 -1.12054523e+01 -1.42631427e+00 35 2.05576186e+01 1.53283941e+01 1.42899069e+01 | 2.05576186e+01 1.53283941e+01 1.42899069e+01 36 1.95166839e+00 -3.65515790e-01 -1.16308503e-02 | 1.95166839e+00 -3.65515790e-01 -1.16308503e-02 37 -2.79443832e+00 -2.64276150e+00 1.19655413e+00 | -2.79443832e+00 -2.64276150e+00 1.19655413e+00 38 -4.88411564e+00 -5.74459171e+00 -2.06778883e+00 | -4.88411564e+00 -5.74459171e+00 -2.06778883e+00 39 -8.49235462e+00 -7.61328046e+00 1.81060784e+01 | -8.49235462e+00 -7.61328046e+00 1.81060784e+01 40 2.69625259e+00 -4.36606817e+00 2.41048559e+00 | 2.69625259e+00 -4.36606817e+00 2.41048559e+00 41 -2.06826389e+00 4.27500783e-01 -3.01740699e+00 | -2.06826389e+00 4.27500783e-01 -3.01740699e+00 42 -1.12581977e+01 -4.17439281e+00 -1.63835078e+01 | -1.12581977e+01 -4.17439281e+00 -1.63835078e+01 43 2.86674491e+01 -2.54997695e+01 9.06338287e+00 | 2.86674491e+01 -2.54997695e+01 9.06338287e+00 44 -1.78244076e+01 -1.19811800e+01 -6.68195295e+00 | -1.78244076e+01 -1.19811800e+01 -6.68195295e+00 45 1.87911273e+01 1.20509693e+01 7.59087421e+00 | 1.87911273e+01 1.20509693e+01 7.59087421e+00 46 -3.90645629e+01 -2.19668943e+01 -2.02751171e+01 | -3.90645629e+01 -2.19668943e+01 -2.02751171e+01 47 3.75747490e+01 2.28782870e+01 2.42109607e+01 | 3.75747490e+01 2.28782870e+01 2.42109607e+01 48 -2.96447458e+01 -3.02604593e+01 -1.01054423e+01 | -2.96447458e+01 -3.02604593e+01 -1.01054423e+01 49 2.71959962e+01 3.14117285e+01 8.91966623e+00 | 2.71959962e+01 3.14117285e+01 8.91966623e+00 50 2.19129426e+00 -1.62320599e+01 8.30505913e+00 | 2.19129426e+00 -1.62320599e+01 8.30505913e+00 51 -3.48022995e+00 2.91556744e+00 -2.00090709e+00 | -3.48022995e+00 2.91556744e+00 -2.00090709e+00 52 8.11707465e+00 -8.29091283e-01 -2.87138360e+01 | 8.11707465e+00 -8.29091283e-01 -2.87138360e+01 53 5.21936724e+00 1.59458728e+01 1.65093965e+01 | 5.21936724e+00 1.59458728e+01 1.65093965e+01 54 -6.29865396e+00 -5.28119648e+00 -3.39463657e+00 | -6.29865396e+00 -5.28119648e+00 -3.39463657e+00 55 7.60762487e+00 4.09961710e+00 2.35024376e+00 | 7.60762487e+00 4.09961710e+00 2.35024376e+00 56 -1.06409152e+01 -2.40954238e+01 -1.22272778e+01 | -1.06409152e+01 -2.40954238e+01 -1.22272778e+01 57 4.31772065e+01 8.82976084e+00 -5.29340294e+00 | 4.31772065e+01 8.82976084e+00 -5.29340294e+00 58 -8.17194927e+00 -1.06427719e+01 -4.61066723e+00 | -8.17194927e+00 -1.06427719e+01 -4.61066723e+00 59 6.88872914e+00 1.06514596e+01 5.75821708e+00 | 6.88872914e+00 1.06514596e+01 5.75821708e+00 60 -1.53378747e+01 3.82969341e+01 5.80722546e+00 | -1.53378747e+01 3.82969341e+01 5.80722546e+00 61 -7.72585834e-01 2.82296774e-01 -6.99193719e-01 | -7.72585834e-01 2.82296774e-01 -6.99193719e-01 62 -3.29346129e+01 1.22291198e+01 1.14296409e+01 | -3.29346129e+01 1.22291198e+01 1.14296409e+01 63 7.70538267e+00 3.56056428e+00 1.01626174e+01 | 7.70538267e+00 3.56056428e+00 1.01626174e+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 = [20, 48, 39, 62, 6, 61, 4, 33, 32, 18, 43, 50, 40, 28, 30, 25, 47, 27, 9, 51, 0, 59, 42, 31, 36, 15, 34, 17, 13, 49, 14, 23, 8, 7, 26, 60, 24, 63, 55, 2, 12, 58, 22, 10, 57, 56, 53, 16, 1, 29, 11, 19, 54, 46, 52, 38, 45, 44, 41, 21, 35, 5, 3, 37] 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)) = 22.233116956705068 V(r_1,...,r_N) = 22.233116956704905 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 -1.92447018e+00 -1.66663727e+00 -2.85518062e+00 | -1.92447018e+00 -1.66663727e+00 -2.85518062e+00 1 -2.77090343e+00 -5.66845970e+00 1.47974893e+01 | -2.77090343e+00 -5.66845970e+00 1.47974893e+01 2 6.62038472e+00 9.22711910e+00 -9.28527899e+00 | 6.62038472e+00 9.22711910e+00 -9.28527899e+00 3 2.22144252e+00 -2.14595864e+00 -6.54881681e-01 | 2.22144252e+00 -2.14595864e+00 -6.54881681e-01 4 -5.51601629e+00 -8.01971174e+00 -3.14975208e+00 | -5.51601629e+00 -8.01971174e+00 -3.14975208e+00 5 -6.34908379e-01 5.14571963e+00 6.08996590e+00 | -6.34908379e-01 5.14571963e+00 6.08996590e+00 6 1.13738901e+00 -1.53054732e-01 -1.94301655e-01 | 1.13738901e+00 -1.53054732e-01 -1.94301655e-01 7 -9.90689350e+00 -1.36035455e+01 7.86118225e+00 | -9.90689350e+00 -1.36035455e+01 7.86118225e+00 8 -1.75455086e+00 -1.76116533e+00 -3.84162067e-01 | -1.75455086e+00 -1.76116533e+00 -3.84162067e-01 9 2.08971120e+01 -2.02151506e+01 -6.37371748e+01 | 2.08971120e+01 -2.02151506e+01 -6.37371748e+01 10 -2.33319551e+00 -6.00872881e-01 -9.03880713e-03 | -2.33319551e+00 -6.00872881e-01 -9.03880713e-03 11 1.32478757e+00 5.57768723e-01 1.44653889e+00 | 1.32478757e+00 5.57768723e-01 1.44653889e+00 12 -7.69405959e-01 1.94898049e+00 6.81386827e-01 | -7.69405959e-01 1.94898049e+00 6.81386827e-01 13 -1.21386148e+00 9.15848090e-01 -5.72421466e-01 | -1.21386148e+00 9.15848090e-01 -5.72421466e-01 14 -1.39247209e+01 2.26768942e+01 6.04024988e+01 | -1.39247209e+01 2.26768942e+01 6.04024988e+01 15 4.86458076e-01 -6.49839191e+00 -4.57733170e+00 | 4.86458076e-01 -6.49839191e+00 -4.57733170e+00 16 -3.10345207e-01 -6.82038658e+00 -9.36498322e-01 | -3.10345207e-01 -6.82038658e+00 -9.36498322e-01 17 1.88152858e+00 4.91103592e+00 2.06897217e+00 | 1.88152858e+00 4.91103592e+00 2.06897217e+00 18 -4.53164513e+00 -7.40966925e+00 -5.71653570e+00 | -4.53164513e+00 -7.40966925e+00 -5.71653570e+00 19 -4.97225809e+00 1.70204067e+01 -3.75208819e+00 | -4.97225809e+00 1.70204067e+01 -3.75208819e+00 20 3.96427021e+00 1.50630751e+01 -1.20543114e+01 | 3.96427021e+00 1.50630751e+01 -1.20543114e+01 21 1.40272559e+01 -3.94129774e+00 -3.91666632e+00 | 1.40272559e+01 -3.94129774e+00 -3.91666632e+00 22 -1.15486202e+01 -1.05221718e+01 -1.86618741e+01 | -1.15486202e+01 -1.05221718e+01 -1.86618741e+01 23 1.08322251e+01 1.17116841e+01 1.80225302e+01 | 1.08322251e+01 1.17116841e+01 1.80225302e+01 24 8.17086916e-01 4.88577996e-01 -9.08349042e-01 | 8.17086916e-01 4.88577996e-01 -9.08349042e-01 25 -4.05587228e+01 -2.78738024e+01 1.62206099e+01 | -4.05587228e+01 -2.78738024e+01 1.62206099e+01 26 -1.07603178e+01 -4.10936477e+00 -4.87238348e+01 | -1.07603178e+01 -4.10936477e+00 -4.87238348e+01 27 5.14541393e+01 3.04434180e+01 3.25088999e+01 | 5.14541393e+01 3.04434180e+01 3.25088999e+01 28 9.97344218e-01 -7.39906161e-02 -1.94407535e+00 | 9.97344218e-01 -7.39906161e-02 -1.94407535e+00 29 3.98088064e+01 -5.68393416e+01 -3.04857290e+01 | 3.98088064e+01 -5.68393416e+01 -3.04857290e+01 30 7.30676600e+00 -1.22096190e+01 1.03792824e+01 | 7.30676600e+00 -1.22096190e+01 1.03792824e+01 31 1.68289624e+00 1.77187930e-02 1.47725164e+00 | 1.68289624e+00 1.77187930e-02 1.47725164e+00 32 -1.24693529e+01 -1.31125128e+01 -4.21816854e+00 | -1.24693529e+01 -1.31125128e+01 -4.21816854e+00 33 1.20807944e+01 1.09087609e+01 4.44597172e+00 | 1.20807944e+01 1.09087609e+01 4.44597172e+00 34 1.71297157e+00 2.53356353e+00 2.00662553e-01 | 1.71297157e+00 2.53356353e+00 2.00662553e-01 35 -2.65089589e+01 3.67975835e+01 -5.43324267e+01 | -2.65089589e+01 3.67975835e+01 -5.43324267e+01 36 -6.44615474e-02 1.51729132e+00 -1.21956112e+00 | -6.44615474e-02 1.51729132e+00 -1.21956112e+00 37 -9.72787119e+00 -1.51024731e+01 1.09786364e+01 | -9.72787119e+00 -1.51024731e+01 1.09786364e+01 38 2.09474533e+00 5.02499269e-01 -5.82290372e-01 | 2.09474533e+00 5.02499269e-01 -5.82290372e-01 39 -3.36362240e-01 2.00119948e-02 -1.49445381e+00 | -3.36362240e-01 2.00119948e-02 -1.49445381e+00 40 -7.56104292e+00 -3.73419424e+00 -5.68605334e+00 | -7.56104292e+00 -3.73419424e+00 -5.68605334e+00 41 -3.62836018e+01 5.04099343e+01 -7.47581511e+01 | -3.62836018e+01 5.04099343e+01 -7.47581511e+01 42 3.98355563e+00 5.28209838e+00 -9.68355780e+00 | 3.98355563e+00 5.28209838e+00 -9.68355780e+00 43 -9.72313754e-01 -1.43752513e+00 -1.11409056e+00 | -9.72313754e-01 -1.43752513e+00 -1.11409056e+00 44 3.88613539e+01 -5.02344055e+01 8.99678866e+01 | 3.88613539e+01 -5.02344055e+01 8.99678866e+01 45 -6.38115293e-01 8.17977669e-01 -5.70725542e-01 | -6.38115293e-01 8.17977669e-01 -5.70725542e-01 46 3.53063731e+01 -2.16606858e+01 4.14487968e+01 | 3.53063731e+01 -2.16606858e+01 4.14487968e+01 47 1.73774229e+00 1.17514418e+00 -2.32984944e-01 | 1.73774229e+00 1.17514418e+00 -2.32984944e-01 48 -2.65460692e+01 -1.96370966e+01 -1.69273401e+01 | -2.65460692e+01 -1.96370966e+01 -1.69273401e+01 49 1.56224808e+01 1.25897861e+01 3.02506345e+01 | 1.56224808e+01 1.25897861e+01 3.02506345e+01 50 -1.03870585e+00 1.11260726e+01 -3.01391167e+00 | -1.03870585e+00 1.11260726e+01 -3.01391167e+00 51 -2.27723498e+00 -1.59460338e-01 -2.38040349e+00 | -2.27723498e+00 -1.59460338e-01 -2.38040349e+00 52 -1.09113915e+01 -2.99728479e+01 -1.39774598e+01 | -1.09113915e+01 -2.99728479e+01 -1.39774598e+01 53 1.08002005e+01 3.05688909e+01 1.23085941e+01 | 1.08002005e+01 3.05688909e+01 1.23085941e+01 54 -6.13313173e-01 -1.64931158e+00 -1.45214259e+00 | -6.13313173e-01 -1.64931158e+00 -1.45214259e+00 55 2.24492129e+00 -4.24424064e-01 9.51826261e-01 | 2.24492129e+00 -4.24424064e-01 9.51826261e-01 56 -2.08231303e+01 -1.07920375e+01 -1.68235168e+01 | -2.08231303e+01 -1.07920375e+01 -1.68235168e+01 57 5.38111085e+00 1.46944212e+01 3.01356136e+01 | 5.38111085e+00 1.46944212e+01 3.01356136e+01 58 -3.03211499e+01 6.01968113e+01 2.03994624e+01 | -3.03211499e+01 6.01968113e+01 2.03994624e+01 59 4.07085511e-01 1.99504910e+00 1.65786861e+00 | 4.07085511e-01 1.99504910e+00 1.65786861e+00 60 7.55809153e-01 -3.29686984e+00 -1.06551379e+00 | 7.55809153e-01 -3.29686984e+00 -1.06551379e+00 61 1.93070462e+00 1.51616711e+00 5.16133694e+00 | 1.93070462e+00 1.51616711e+00 5.16133694e+00 62 -3.36200928e+00 -1.84289226e+01 -6.36592378e+00 | -3.36200928e+00 -1.84289226e+01 -6.36592378e+00 63 5.50617864e+00 1.69950488e+01 8.55426360e+00 | 5.50617864e+00 1.69950488e+01 8.55426360e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 3, 58, 1, 56, 19, 9, 21, 30, 6, 51, 41, 57, 25, 59, 17, 27, 15, 54, 5, 44, 7, 53, 37, 61, 13, 38, 16, 45, 63, 8, 50, 60, 0, 49, 43, 40, 23, 26, 47, 36, 11, 46, 35, 20, 28, 42, 39, 55, 34, 31, 10, 62, 22, 18, 48, 4, 12, 2, 14, 32, 24, 52, 29] 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)) = 267.59639098048694 V(r_1,...,r_N) = 267.5963909804871 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 -4.72303789e+00 -5.37452290e+00 -4.91489160e+00 | -4.72303789e+00 -5.37452290e+00 -4.91489160e+00 1 -3.37803789e+01 2.81038012e+01 -2.59081394e+01 | -3.37803789e+01 2.81038012e+01 -2.59081394e+01 2 -1.51478173e+01 -1.93167988e+01 -2.45982984e+01 | -1.51478173e+01 -1.93167988e+01 -2.45982984e+01 3 1.78931569e+02 -1.64193242e+02 -1.80922784e+02 | 1.78931569e+02 -1.64193242e+02 -1.80922784e+02 4 3.16152152e+01 -2.88448222e+01 3.18453646e+01 | 3.16152152e+01 -2.88448222e+01 3.18453646e+01 5 -9.22567203e+00 -1.51849785e+01 2.56383454e+01 | -9.22567203e+00 -1.51849785e+01 2.56383454e+01 6 -2.98374946e+01 -4.94455229e+00 -2.90357047e+01 | -2.98374946e+01 -4.94455229e+00 -2.90357047e+01 7 -9.73284540e+01 1.29652039e+01 -2.31274841e+01 | -9.73284540e+01 1.29652039e+01 -2.31274841e+01 8 -3.63307505e+00 -2.85431308e+00 -4.20151260e+00 | -3.63307505e+00 -2.85431308e+00 -4.20151260e+00 9 -2.39891635e+01 2.01047498e+01 -1.58427415e+01 | -2.39891635e+01 2.01047498e+01 -1.58427415e+01 10 1.85429868e+00 2.67922897e+00 -2.00010965e+00 | 1.85429868e+00 2.67922897e+00 -2.00010965e+00 11 5.12116364e+00 -1.45087000e+01 -7.24314398e+00 | 5.12116364e+00 -1.45087000e+01 -7.24314398e+00 12 2.65409696e+01 -2.69256165e+01 1.45696774e+01 | 2.65409696e+01 -2.69256165e+01 1.45696774e+01 13 1.45798986e+01 -2.87166365e+00 -9.69604890e+00 | 1.45798986e+01 -2.87166365e+00 -9.69604890e+00 14 2.37899621e+01 4.88845312e+00 -1.71009993e+01 | 2.37899621e+01 4.88845312e+00 -1.71009993e+01 15 -6.23458555e+00 -8.70664080e-01 -5.16481370e-01 | -6.23458555e+00 -8.70664080e-01 -5.16481370e-01 16 -2.07882503e+01 -4.40132729e+01 -2.22200111e+01 | -2.07882503e+01 -4.40132729e+01 -2.22200111e+01 17 9.78250281e+00 2.79755429e+01 1.71254401e+01 | 9.78250281e+00 2.79755429e+01 1.71254401e+01 18 -1.70606620e+01 -5.29094421e+01 -3.43426464e+01 | -1.70606620e+01 -5.29094421e+01 -3.43426464e+01 19 3.10068854e+01 6.10195553e+01 2.46346221e+01 | 3.10068854e+01 6.10195553e+01 2.46346221e+01 20 -1.64904336e+02 2.04772841e+02 1.81788288e+02 | -1.64904336e+02 2.04772841e+02 1.81788288e+02 21 -1.15106018e+01 -4.89840259e-01 7.39850327e+00 | -1.15106018e+01 -4.89840259e-01 7.39850327e+00 22 -9.30288636e+00 -2.72671091e+00 3.67970497e+00 | -9.30288636e+00 -2.72671091e+00 3.67970497e+00 23 -2.53921799e+00 1.47205013e+01 -2.74511739e+00 | -2.53921799e+00 1.47205013e+01 -2.74511739e+00 24 -1.52430351e+00 -1.90345319e-01 2.39943601e+00 | -1.52430351e+00 -1.90345319e-01 2.39943601e+00 25 -1.15546016e+01 3.89599500e+00 -1.36425412e+01 | -1.15546016e+01 3.89599500e+00 -1.36425412e+01 26 -1.57320497e+00 -1.57162577e+00 -1.85132151e+00 | -1.57320497e+00 -1.57162577e+00 -1.85132151e+00 27 1.24895942e+00 5.34963504e+00 -5.68398405e-01 | 1.24895942e+00 5.34963504e+00 -5.68398405e-01 28 -1.19403632e+02 -5.76320378e+01 -3.59327720e+01 | -1.19403632e+02 -5.76320378e+01 -3.59327720e+01 29 1.32946567e+02 5.93817900e+01 5.49107162e+01 | 1.32946567e+02 5.93817900e+01 5.49107162e+01 30 3.89641523e+00 5.04923649e+00 -6.52471098e+00 | 3.89641523e+00 5.04923649e+00 -6.52471098e+00 31 -7.34101217e+01 9.42138078e+01 -5.36862338e+01 | -7.34101217e+01 9.42138078e+01 -5.36862338e+01 32 -5.02064722e+00 -1.32220089e+01 -1.41566961e+01 | -5.02064722e+00 -1.32220089e+01 -1.41566961e+01 33 1.36093569e+01 7.70835355e+00 9.23668158e+00 | 1.36093569e+01 7.70835355e+00 9.23668158e+00 34 1.15494974e+02 -1.32310612e+01 6.89804226e+01 | 1.15494974e+02 -1.32310612e+01 6.89804226e+01 35 2.42174312e+00 2.44705452e+00 -4.84335848e+00 | 2.42174312e+00 2.44705452e+00 -4.84335848e+00 36 -1.79789819e+00 -2.70542569e+00 -3.21204773e+00 | -1.79789819e+00 -2.70542569e+00 -3.21204773e+00 37 -7.26835931e+01 -5.13506302e+01 8.10672935e+01 | -7.26835931e+01 -5.13506302e+01 8.10672935e+01 38 -1.04195969e+01 2.48960555e+00 3.16752186e+00 | -1.04195969e+01 2.48960555e+00 3.16752186e+00 39 -2.95145001e-01 -3.36725816e+01 2.02944016e+01 | -2.95145001e-01 -3.36725816e+01 2.02944016e+01 40 -1.18767986e+01 -1.37669558e+01 -1.68224794e+01 | -1.18767986e+01 -1.37669558e+01 -1.68224794e+01 41 -4.10588155e+01 -8.35916001e+01 8.42428943e+01 | -4.10588155e+01 -8.35916001e+01 8.42428943e+01 42 3.79582020e+01 9.88662897e+01 -5.26177085e+01 | 3.79582020e+01 9.88662897e+01 -5.26177085e+01 43 7.98209972e+00 4.47977069e+00 -3.37006722e+00 | 7.98209972e+00 4.47977069e+00 -3.37006722e+00 44 -1.69482070e+01 -1.27588487e+01 -3.26167626e+00 | -1.69482070e+01 -1.27588487e+01 -3.26167626e+00 45 1.59989646e+01 1.36435580e+01 3.74930287e+00 | 1.59989646e+01 1.36435580e+01 3.74930287e+00 46 7.40235981e+01 4.91299471e+01 -7.50839909e+01 | 7.40235981e+01 4.91299471e+01 -7.50839909e+01 47 -2.49632410e+01 -6.12783006e+01 2.53424646e+01 | -2.49632410e+01 -6.12783006e+01 2.53424646e+01 48 -1.51924987e-01 -5.48837392e-02 -4.48061790e+00 | -1.51924987e-01 -5.48837392e-02 -4.48061790e+00 49 -4.81551997e+01 -1.10192133e+01 -5.31835634e+01 | -4.81551997e+01 -1.10192133e+01 -5.31835634e+01 50 -2.37240798e+01 -2.82346428e+01 -2.00266169e+01 | -2.37240798e+01 -2.82346428e+01 -2.00266169e+01 51 2.86042779e+01 2.84915637e+01 3.03860564e+01 | 2.86042779e+01 2.84915637e+01 3.03860564e+01 52 7.97958015e+01 8.30377316e-01 -1.38792033e+01 | 7.97958015e+01 8.30377316e-01 -1.38792033e+01 53 5.05760653e+00 7.20120415e+00 1.80837378e+01 | 5.05760653e+00 7.20120415e+00 1.80837378e+01 54 -6.16347118e+01 4.56356029e+00 2.26204509e+01 | -6.16347118e+01 4.56356029e+00 2.26204509e+01 55 2.70924672e+01 3.73440696e+01 1.39680509e+01 | 2.70924672e+01 3.73440696e+01 1.39680509e+01 56 -6.12744951e+00 -3.42737340e+01 -2.77020892e+01 | -6.12744951e+00 -3.42737340e+01 -2.77020892e+01 57 1.75863579e+02 -6.79639862e+01 -1.20378128e+02 | 1.75863579e+02 -6.79639862e+01 -1.20378128e+02 58 7.14537520e+01 -8.92607628e+01 5.78814228e+01 | 7.14537520e+01 -8.92607628e+01 5.78814228e+01 59 -3.28692826e+00 -2.32339736e+00 3.58835771e-02 | -3.28692826e+00 -2.32339736e+00 3.58835771e-02 60 2.12892186e+01 6.25762318e+01 -2.12235606e+01 | 2.12892186e+01 6.25762318e+01 -2.12235606e+01 61 -6.09390223e-01 2.54420722e+00 -7.68824891e-01 | -6.09390223e-01 2.54420722e+00 -7.68824891e-01 62 -1.53787007e+02 9.64521839e+01 1.48170144e+02 | -1.53787007e+02 9.64521839e+01 1.48170144e+02 63 2.05208266e+00 2.42862216e-01 4.15893531e-01 | 2.05208266e+00 2.42862216e-01 4.15893531e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ti (Configuration in file "config-Ti.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [30, 6, 25, 21, 26, 52, 1, 49, 56, 53, 51, 23, 61, 22, 15, 14, 31, 27, 62, 57, 48, 3, 13, 11, 39, 2, 4, 17, 29, 28, 0, 16, 40, 42, 54, 36, 35, 58, 46, 24, 32, 43, 33, 41, 63, 55, 38, 59, 20, 7, 60, 10, 5, 9, 34, 45, 8, 19, 37, 47, 50, 12, 18, 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)) = 243.5249840540258 V(r_1,...,r_N) = 243.52498405402585 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 -5.60818618e+01 -4.62209200e+01 -1.04825172e+02 | -5.60818618e+01 -4.62209200e+01 -1.04825172e+02 1 5.17519906e+01 3.19877789e+01 9.03802977e+01 | 5.17519906e+01 3.19877789e+01 9.03802977e+01 2 -5.73732127e+00 -1.01368379e+01 -1.57261016e+01 | -5.73732127e+00 -1.01368379e+01 -1.57261016e+01 3 1.90543850e+01 1.95140151e+00 5.33545982e+00 | 1.90543850e+01 1.95140151e+00 5.33545982e+00 4 4.33556792e+00 -4.00144239e+00 5.22298731e+00 | 4.33556792e+00 -4.00144239e+00 5.22298731e+00 5 -2.98741419e+01 4.26622267e+01 -1.96313975e+01 | -2.98741419e+01 4.26622267e+01 -1.96313975e+01 6 -6.98323439e+00 8.01114843e+00 1.90839171e+00 | -6.98323439e+00 8.01114843e+00 1.90839171e+00 7 -3.96187660e+01 -2.48160763e+01 4.63834211e+01 | -3.96187660e+01 -2.48160763e+01 4.63834211e+01 8 4.49499295e-01 -2.82968429e-01 -8.78729317e-01 | 4.49499295e-01 -2.82968429e-01 -8.78729317e-01 9 2.39945896e+01 -1.52184860e+02 -9.99753417e+01 | 2.39945896e+01 -1.52184860e+02 -9.99753417e+01 10 -1.76078395e+00 -6.61816636e-01 3.25734806e-01 | -1.76078395e+00 -6.61816636e-01 3.25734806e-01 11 4.32732570e+01 -9.48906296e+00 -2.16783370e+01 | 4.32732570e+01 -9.48906296e+00 -2.16783370e+01 12 -1.29102100e+01 -9.38791916e+00 -2.41983524e+01 | -1.29102100e+01 -9.38791916e+00 -2.41983524e+01 13 1.48973629e+01 8.76030216e+00 2.23119752e+01 | 1.48973629e+01 8.76030216e+00 2.23119752e+01 14 -2.95168853e+01 1.32820944e+02 8.02653997e+01 | -2.95168853e+01 1.32820944e+02 8.02653997e+01 15 3.78747336e+00 1.35112296e+01 1.72101514e+01 | 3.78747336e+00 1.35112296e+01 1.72101514e+01 16 1.34947214e+00 -4.41045718e-01 1.41580885e+00 | 1.34947214e+00 -4.41045718e-01 1.41580885e+00 17 1.24954994e+01 -1.81659140e+01 -3.54151565e+01 | 1.24954994e+01 -1.81659140e+01 -3.54151565e+01 18 -6.58320047e+00 -6.16915970e+00 -4.42271566e+00 | -6.58320047e+00 -6.16915970e+00 -4.42271566e+00 19 7.07691025e+00 6.17130812e+00 4.96321897e+00 | 7.07691025e+00 6.17130812e+00 4.96321897e+00 20 3.92636550e+01 3.66635665e+01 -2.52823460e+01 | 3.92636550e+01 3.66635665e+01 -2.52823460e+01 21 3.75924213e+01 -1.66891554e+01 -2.66031427e+01 | 3.75924213e+01 -1.66891554e+01 -2.66031427e+01 22 -2.15475348e+01 1.97796086e+01 3.09950475e+01 | -2.15475348e+01 1.97796086e+01 3.09950475e+01 23 3.30047213e+00 3.05989488e+00 4.06769815e-01 | 3.30047213e+00 3.05989488e+00 4.06769815e-01 24 -5.42883627e+00 -6.95797331e+00 -6.97145054e+00 | -5.42883627e+00 -6.95797331e+00 -6.97145054e+00 25 -7.82894536e+00 -3.26819678e+00 1.69162395e+01 | -7.82894536e+00 -3.26819678e+00 1.69162395e+01 26 1.16861724e+01 1.21143424e+01 -1.05587216e+01 | 1.16861724e+01 1.21143424e+01 -1.05587216e+01 27 -1.09129565e+00 -4.27848668e-01 3.13907101e-01 | -1.09129565e+00 -4.27848668e-01 3.13907101e-01 28 -3.17812584e+01 9.49298555e+00 1.47713833e+01 | -3.17812584e+01 9.49298555e+00 1.47713833e+01 29 9.06183996e-01 1.98344741e+00 1.32977698e+00 | 9.06183996e-01 1.98344741e+00 1.32977698e+00 30 -1.18548845e+01 -9.80763087e+00 -2.59728866e+01 | -1.18548845e+01 -9.80763087e+00 -2.59728866e+01 31 2.39813481e+00 2.37591293e+01 1.39168379e+01 | 2.39813481e+00 2.37591293e+01 1.39168379e+01 32 9.09090786e-01 5.64728507e-01 -3.34099605e-01 | 9.09090786e-01 5.64728507e-01 -3.34099605e-01 33 1.00748174e+02 -9.33507889e+01 -6.97914205e+01 | 1.00748174e+02 -9.33507889e+01 -6.97914205e+01 34 4.79514178e+00 -3.51211167e+00 -1.62943151e+01 | 4.79514178e+00 -3.51211167e+00 -1.62943151e+01 35 1.77391321e+00 -2.59028504e+00 1.05010154e+01 | 1.77391321e+00 -2.59028504e+00 1.05010154e+01 36 2.28065488e+00 -1.24915225e+01 -4.92559973e+00 | 2.28065488e+00 -1.24915225e+01 -4.92559973e+00 37 3.67349521e+00 4.36280784e+00 8.15424964e+00 | 3.67349521e+00 4.36280784e+00 8.15424964e+00 38 -1.28395002e+02 9.14931894e+01 7.42830614e+01 | -1.28395002e+02 9.14931894e+01 7.42830614e+01 39 -3.14769950e+01 -2.20295411e+01 2.27215761e+01 | -3.14769950e+01 -2.20295411e+01 2.27215761e+01 40 1.61464213e+01 -5.26640243e+01 1.56265637e+01 | 1.61464213e+01 -5.26640243e+01 1.56265637e+01 41 -6.12106620e+01 -9.92315838e+01 5.74068598e+01 | -6.12106620e+01 -9.92315838e+01 5.74068598e+01 42 7.04739108e+01 1.09702680e+02 -5.08925381e+01 | 7.04739108e+01 1.09702680e+02 -5.08925381e+01 43 5.67500944e+01 -4.16393613e+01 -8.85100163e+01 | 5.67500944e+01 -4.16393613e+01 -8.85100163e+01 44 -7.08568750e+00 -7.73265804e+00 -5.78321866e+00 | -7.08568750e+00 -7.73265804e+00 -5.78321866e+00 45 8.56172645e+00 7.56510611e+00 8.45599544e+00 | 8.56172645e+00 7.56510611e+00 8.45599544e+00 46 -3.34220658e+00 -4.04315223e+00 -2.56915412e+00 | -3.34220658e+00 -4.04315223e+00 -2.56915412e+00 47 3.52782984e-01 2.30044850e+00 5.61964140e+00 | 3.52782984e-01 2.30044850e+00 5.61964140e+00 48 -4.79109378e+00 -3.01267127e+00 1.11291218e+00 | -4.79109378e+00 -3.01267127e+00 1.11291218e+00 49 -3.00546621e+01 -2.25275441e+01 3.27114821e+01 | -3.00546621e+01 -2.25275441e+01 3.27114821e+01 50 -7.21615188e+00 4.44940821e+01 -8.01799839e+00 | -7.21615188e+00 4.44940821e+01 -8.01799839e+00 51 -6.98136178e+00 7.57081598e+00 -4.69393670e+00 | -6.98136178e+00 7.57081598e+00 -4.69393670e+00 52 3.41776494e+01 2.54399847e+01 -1.88989575e+01 | 3.41776494e+01 2.54399847e+01 -1.88989575e+01 53 -7.93828785e+00 -9.31002515e+00 1.19677203e+01 | -7.93828785e+00 -9.31002515e+00 1.19677203e+01 54 3.06770127e-02 -9.88882089e-01 -1.25626442e+00 | 3.06770127e-02 -9.88882089e-01 -1.25626442e+00 55 1.16033136e+00 7.65876770e-02 3.60811391e-01 | 1.16033136e+00 7.65876770e-02 3.60811391e-01 56 4.53107325e+00 1.35945418e+01 2.81998771e+00 | 4.53107325e+00 1.35945418e+01 2.81998771e+00 57 -1.66028926e+01 -4.96908275e+00 -3.57815884e+00 | -1.66028926e+01 -4.96908275e+00 -3.57815884e+00 58 8.61494044e+00 5.49006044e+00 -7.55545313e+00 | 8.61494044e+00 5.49006044e+00 -7.55545313e+00 59 7.36092940e+00 3.50763721e+00 9.60097187e+00 | 7.36092940e+00 3.50763721e+00 9.60097187e+00 60 -4.21873542e+01 2.80082543e+01 9.77432795e+01 | -4.21873542e+01 2.80082543e+01 9.77432795e+01 61 -8.32483968e-01 2.24463763e-01 -8.36267457e-01 | -8.32483968e-01 2.24463763e-01 -8.36267457e-01 62 -1.32447973e+01 -3.21328040e+01 -3.15883908e+01 | -1.32447973e+01 -3.21328040e+01 -3.15883908e+01 63 3.00047450e+01 3.42101643e+01 2.42067043e+01 | 3.00047450e+01 3.42101643e+01 2.42067043e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [32, 45, 23, 58, 27, 36, 11, 62, 15, 35, 60, 6, 37, 59, 42, 8, 47, 25, 26, 24, 21, 20, 57, 2, 19, 17, 18, 4, 54, 55, 41, 51, 0, 44, 48, 9, 5, 12, 61, 40, 39, 30, 14, 49, 33, 1, 63, 16, 34, 43, 53, 31, 56, 50, 28, 29, 52, 22, 3, 13, 10, 38, 7, 46] 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)) = 285.2389384458276 V(r_1,...,r_N) = 285.2389384458271 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 -1.53796056e+00 -9.55532963e-01 -1.56272703e+00 | -1.53796056e+00 -9.55532963e-01 -1.56272703e+00 1 1.33100784e+01 -6.23338342e+00 -1.06300402e+01 | 1.33100784e+01 -6.23338342e+00 -1.06300402e+01 2 -7.53168654e+00 -1.51480245e+01 -7.71991541e+00 | -7.53168654e+00 -1.51480245e+01 -7.71991541e+00 3 -1.78472814e+01 -2.80719896e+01 5.34375679e+01 | -1.78472814e+01 -2.80719896e+01 5.34375679e+01 4 -5.74035142e+01 -8.80571292e+01 -5.45060262e+00 | -5.74035142e+01 -8.80571292e+01 -5.45060262e+00 5 5.78407755e+01 8.18910482e+01 1.36230901e+00 | 5.78407755e+01 8.18910482e+01 1.36230901e+00 6 -9.61041249e+00 1.02787947e+01 1.41479322e+01 | -9.61041249e+00 1.02787947e+01 1.41479322e+01 7 -2.07620841e+01 4.64728390e+00 1.25062820e+01 | -2.07620841e+01 4.64728390e+00 1.25062820e+01 8 -3.37560886e-01 2.66992913e+00 1.98926354e+00 | -3.37560886e-01 2.66992913e+00 1.98926354e+00 9 1.51199292e+01 -7.28296490e+01 -3.54178939e+01 | 1.51199292e+01 -7.28296490e+01 -3.54178939e+01 10 6.83009068e+00 1.28271196e+00 -2.24552143e+01 | 6.83009068e+00 1.28271196e+00 -2.24552143e+01 11 7.49452237e+00 1.98318800e+00 7.83314424e+00 | 7.49452237e+00 1.98318800e+00 7.83314424e+00 12 -1.30146921e+00 -2.69546838e+00 1.30311865e+00 | -1.30146921e+00 -2.69546838e+00 1.30311865e+00 13 2.61897171e+01 -5.73829126e+01 -4.58261122e+01 | 2.61897171e+01 -5.73829126e+01 -4.58261122e+01 14 -2.74453413e+01 6.45186528e+01 3.96830203e+01 | -2.74453413e+01 6.45186528e+01 3.96830203e+01 15 -7.79792401e+01 -4.11875737e+01 5.14113059e+01 | -7.79792401e+01 -4.11875737e+01 5.14113059e+01 16 -6.58170209e+01 -1.62759948e+02 -7.51681554e+01 | -6.58170209e+01 -1.62759948e+02 -7.51681554e+01 17 6.62205052e+01 4.59146734e+01 -2.81836882e+01 | 6.62205052e+01 4.59146734e+01 -2.81836882e+01 18 2.22136005e+01 4.49672199e+00 -1.60161697e+01 | 2.22136005e+01 4.49672199e+00 -1.60161697e+01 19 -6.32813914e+00 3.22871367e+01 -6.66487241e+00 | -6.32813914e+00 3.22871367e+01 -6.66487241e+00 20 -8.99718933e+00 8.73317228e+00 -2.70691186e+01 | -8.99718933e+00 8.73317228e+00 -2.70691186e+01 21 2.94518251e+01 -4.73900814e+01 -6.56825763e+01 | 2.94518251e+01 -4.73900814e+01 -6.56825763e+01 22 -3.94185816e+01 9.51490752e+01 9.02551027e+01 | -3.94185816e+01 9.51490752e+01 9.02551027e+01 23 4.33854714e+00 9.02069022e+00 1.52579093e+01 | 4.33854714e+00 9.02069022e+00 1.52579093e+01 24 2.53111738e+01 4.37897106e+01 -4.13717560e+01 | 2.53111738e+01 4.37897106e+01 -4.13717560e+01 25 1.06874553e+02 -5.75874363e+01 -3.69948565e+01 | 1.06874553e+02 -5.75874363e+01 -3.69948565e+01 26 -1.25745228e+01 -6.06042922e+00 -5.10291262e+00 | -1.25745228e+01 -6.06042922e+00 -5.10291262e+00 27 1.09592749e+01 5.91600787e+00 6.07314821e+00 | 1.09592749e+01 5.91600787e+00 6.07314821e+00 28 5.43609165e+01 1.13985423e+01 -6.43156418e+01 | 5.43609165e+01 1.13985423e+01 -6.43156418e+01 29 2.53626832e+01 3.48324392e+01 1.65636642e+01 | 2.53626832e+01 3.48324392e+01 1.65636642e+01 30 -8.63430866e+01 3.68866476e+01 4.96003904e+01 | -8.63430866e+01 3.68866476e+01 4.96003904e+01 31 1.58152182e-01 -3.64374131e+00 1.90759099e-01 | 1.58152182e-01 -3.64374131e+00 1.90759099e-01 32 -1.61946852e+01 -4.42363279e+00 -1.27791042e+01 | -1.61946852e+01 -4.42363279e+00 -1.27791042e+01 33 -7.21420581e+00 2.05406848e+01 -2.07559440e+01 | -7.21420581e+00 2.05406848e+01 -2.07559440e+01 34 -1.88712052e+01 -4.61908959e+01 -6.19393858e+00 | -1.88712052e+01 -4.61908959e+01 -6.19393858e+00 35 3.74902522e+00 5.55752537e+00 2.18984802e+01 | 3.74902522e+00 5.55752537e+00 2.18984802e+01 36 2.37596978e+01 -1.78477500e+01 2.63885910e+01 | 2.37596978e+01 -1.78477500e+01 2.63885910e+01 37 3.00100957e+00 -3.39320227e+00 5.54374609e+00 | 3.00100957e+00 -3.39320227e+00 5.54374609e+00 38 -1.88630877e-01 -1.76466128e+00 3.61424239e+00 | -1.88630877e-01 -1.76466128e+00 3.61424239e+00 39 -6.97832688e+01 -4.28469466e+01 9.37323985e+01 | -6.97832688e+01 -4.28469466e+01 9.37323985e+01 40 -8.69096573e-01 -9.15788835e-01 -1.01549124e+00 | -8.69096573e-01 -9.15788835e-01 -1.01549124e+00 41 8.15692114e+01 -2.24604545e+01 -3.91307998e+01 | 8.15692114e+01 -2.24604545e+01 -3.91307998e+01 42 -2.27072296e+01 5.94224053e+01 4.24241459e+01 | -2.27072296e+01 5.94224053e+01 4.24241459e+01 43 1.71924012e+01 -2.77130433e+01 -1.12404720e-01 | 1.71924012e+01 -2.77130433e+01 -1.12404720e-01 44 -1.86675282e+00 3.19054059e+00 -6.63853170e-01 | -1.86675282e+00 3.19054059e+00 -6.63853170e-01 45 -2.77686045e+00 5.25333657e-01 -3.43515349e+00 | -2.77686045e+00 5.25333657e-01 -3.43515349e+00 46 -8.94885133e+01 1.34488187e+01 2.28558466e+01 | -8.94885133e+01 1.34488187e+01 2.28558466e+01 47 1.55776812e+01 8.52525332e+00 2.37618400e+01 | 1.55776812e+01 8.52525332e+00 2.37618400e+01 48 -5.39894120e-01 1.87035091e+00 -3.43857066e+00 | -5.39894120e-01 1.87035091e+00 -3.43857066e+00 49 -1.17145706e+01 -3.74755171e+00 1.48536457e+00 | -1.17145706e+01 -3.74755171e+00 1.48536457e+00 50 -4.29663899e+00 5.99767013e+01 7.26615453e+01 | -4.29663899e+00 5.99767013e+01 7.26615453e+01 51 -1.93234525e+00 4.54973415e+00 -2.24585290e+00 | -1.93234525e+00 4.54973415e+00 -2.24585290e+00 52 5.33195927e+01 6.83732901e-01 -9.60327821e+01 | 5.33195927e+01 6.83732901e-01 -9.60327821e+01 53 -2.78971771e+01 2.35545004e+00 6.18092266e+00 | -2.78971771e+01 2.35545004e+00 6.18092266e+00 54 -3.40448159e+01 -2.22356490e+01 -5.34118362e+00 | -3.40448159e+01 -2.22356490e+01 -5.34118362e+00 55 3.75913284e+01 2.06193952e+01 3.38534528e+00 | 3.75913284e+01 2.06193952e+01 3.38534528e+00 56 -1.62180038e+02 -2.49860909e+02 -1.44063469e+02 | -1.62180038e+02 -2.49860909e+02 -1.44063469e+02 57 1.11993371e+02 1.98389844e+02 1.64761303e+02 | 1.11993371e+02 1.98389844e+02 1.64761303e+02 58 6.79363877e+01 7.99072775e+01 -2.03903901e+01 | 6.79363877e+01 7.99072775e+01 -2.03903901e+01 59 -2.81883360e+00 -8.08751875e-01 -1.48840342e+00 | -2.81883360e+00 -8.08751875e-01 -1.48840342e+00 60 -1.81417325e+01 2.53919957e+01 2.78426549e+00 | -1.81417325e+01 2.53919957e+01 2.78426549e+00 61 -1.42374916e+00 1.11122068e+00 -6.43928745e-01 | -1.42374916e+00 1.11122068e+00 -6.43928745e-01 62 4.81394908e+01 3.42330660e+01 2.53651128e+00 | 4.81394908e+01 3.42330660e+01 2.53651128e+00 63 3.19793680e-01 -1.78321956e+00 -2.26594261e+00 | 3.19793680e-01 -1.78321956e+00 -2.26594261e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zr (Configuration in file "config-Zr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [30, 8, 61, 43, 56, 39, 48, 62, 1, 32, 24, 31, 44, 42, 29, 18, 21, 45, 15, 53, 22, 16, 20, 55, 10, 46, 54, 36, 34, 14, 0, 11, 9, 59, 28, 60, 27, 38, 37, 5, 52, 57, 13, 3, 12, 17, 25, 58, 6, 51, 63, 49, 40, 19, 26, 23, 4, 41, 47, 33, 35, 2, 7, 50] 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)) = 298.6607875691187 V(r_1,...,r_N) = 298.6607875691194 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 -5.53704786e+00 -2.42264798e+00 -5.82055759e+00 | -5.53704786e+00 -2.42264798e+00 -5.82055759e+00 1 5.83340949e+00 -2.28929141e+00 -3.77272150e+00 | 5.83340949e+00 -2.28929141e+00 -3.77272150e+00 2 -1.67093356e+01 -4.29143484e+00 -2.89452786e+01 | -1.67093356e+01 -4.29143484e+00 -2.89452786e+01 3 8.76645641e+00 1.15697893e+01 8.72309491e+00 | 8.76645641e+00 1.15697893e+01 8.72309491e+00 4 -8.21915001e+00 -1.40401211e+01 6.64222816e+00 | -8.21915001e+00 -1.40401211e+01 6.64222816e+00 5 -3.77090802e+01 -1.00702135e+02 6.46964732e+01 | -3.77090802e+01 -1.00702135e+02 6.46964732e+01 6 -7.79282487e+00 -8.96057781e+00 -6.84474912e+00 | -7.79282487e+00 -8.96057781e+00 -6.84474912e+00 7 1.63083525e+00 9.08387305e+00 6.96574135e+00 | 1.63083525e+00 9.08387305e+00 6.96574135e+00 8 -8.67152027e+00 -5.00925585e+00 -8.22934084e+00 | -8.67152027e+00 -5.00925585e+00 -8.22934084e+00 9 -2.18516564e+01 7.51758804e+01 -8.26131617e+01 | -2.18516564e+01 7.51758804e+01 -8.26131617e+01 10 -1.39956970e+00 -1.53065062e+01 -1.99217671e+01 | -1.39956970e+00 -1.53065062e+01 -1.99217671e+01 11 1.05625144e+01 -1.19827504e+00 4.20611124e+00 | 1.05625144e+01 -1.19827504e+00 4.20611124e+00 12 2.52313831e+01 -7.37129625e+01 8.43513537e+01 | 2.52313831e+01 -7.37129625e+01 8.43513537e+01 13 8.99634831e+00 -1.92629045e+00 4.69219935e+00 | 8.99634831e+00 -1.92629045e+00 4.69219935e+00 14 6.96867736e+01 9.40208270e+01 -5.74748727e+01 | 6.96867736e+01 9.40208270e+01 -5.74748727e+01 15 -1.16697972e+01 8.67587193e+00 -5.21332475e+01 | -1.16697972e+01 8.67587193e+00 -5.21332475e+01 16 -1.22586397e+00 -1.89615777e+00 -1.70484581e+00 | -1.22586397e+00 -1.89615777e+00 -1.70484581e+00 17 -2.61427022e+01 5.15834993e+01 -4.06269458e+01 | -2.61427022e+01 5.15834993e+01 -4.06269458e+01 18 -2.78947434e-01 -3.73895458e+00 -6.97240062e+00 | -2.78947434e-01 -3.73895458e+00 -6.97240062e+00 19 1.41492091e+00 4.74094092e+00 5.82103921e+00 | 1.41492091e+00 4.74094092e+00 5.82103921e+00 20 3.91628721e+01 -6.10445978e+01 3.60039938e+01 | 3.91628721e+01 -6.10445978e+01 3.60039938e+01 21 -1.51085220e+01 -9.40075128e+00 1.01633495e+01 | -1.51085220e+01 -9.40075128e+00 1.01633495e+01 22 -1.86986152e+01 1.38729845e+01 9.91179765e+00 | -1.86986152e+01 1.38729845e+01 9.91179765e+00 23 -2.77531253e+01 3.64237467e+01 -1.81002471e+01 | -2.77531253e+01 3.64237467e+01 -1.81002471e+01 24 -5.86421961e-01 -6.02884458e-01 -4.20589967e+00 | -5.86421961e-01 -6.02884458e-01 -4.20589967e+00 25 6.98332702e+01 -1.19400284e+02 -1.85101078e+02 | 6.98332702e+01 -1.19400284e+02 -1.85101078e+02 26 -8.83007402e-02 -2.93846724e+00 -6.27283417e+00 | -8.83007402e-02 -2.93846724e+00 -6.27283417e+00 27 1.88323671e+00 2.76504514e+00 5.05600570e+00 | 1.88323671e+00 2.76504514e+00 5.05600570e+00 28 1.16847860e+00 3.05375928e+00 1.61778805e+01 | 1.16847860e+00 3.05375928e+00 1.61778805e+01 29 1.07293544e+01 -9.89184793e-01 -1.96468552e-01 | 1.07293544e+01 -9.89184793e-01 -1.96468552e-01 30 -7.40288593e+01 1.27730068e+02 1.49039790e+02 | -7.40288593e+01 1.27730068e+02 1.49039790e+02 31 5.32833813e+00 1.83018105e+01 9.11264140e+00 | 5.32833813e+00 1.83018105e+01 9.11264140e+00 32 -3.12891693e+01 -8.14305845e+00 -1.74145924e+01 | -3.12891693e+01 -8.14305845e+00 -1.74145924e+01 33 2.34007912e+01 1.57655800e+01 1.05869015e+01 | 2.34007912e+01 1.57655800e+01 1.05869015e+01 34 -4.86686681e+00 6.21543778e+00 7.28241078e+00 | -4.86686681e+00 6.21543778e+00 7.28241078e+00 35 -4.51258828e+01 3.64139671e+01 -2.25917031e+01 | -4.51258828e+01 3.64139671e+01 -2.25917031e+01 36 -3.27017094e-01 -1.52861965e+01 -3.37425554e-01 | -3.27017094e-01 -1.52861965e+01 -3.37425554e-01 37 8.32603504e+00 7.49422767e+00 7.42123947e+00 | 8.32603504e+00 7.49422767e+00 7.42123947e+00 38 -1.24687185e+01 -3.72606231e+00 -6.28587394e+00 | -1.24687185e+01 -3.72606231e+00 -6.28587394e+00 39 1.12583652e+01 -1.19601164e+00 1.09731176e+01 | 1.12583652e+01 -1.19601164e+00 1.09731176e+01 40 -2.07107558e+01 -2.85449466e+01 -4.94469634e+00 | -2.07107558e+01 -2.85449466e+01 -4.94469634e+00 41 2.06386017e+01 1.53068424e+01 1.63224019e+00 | 2.06386017e+01 1.53068424e+01 1.63224019e+00 42 4.92640369e+01 -4.33882349e+01 2.78476042e+01 | 4.92640369e+01 -4.33882349e+01 2.78476042e+01 43 4.83033207e+01 -5.65466897e+01 6.28154982e+00 | 4.83033207e+01 -5.65466897e+01 6.28154982e+00 44 -6.63188909e+01 -2.37230984e+01 2.19161855e-01 | -6.63188909e+01 -2.37230984e+01 2.19161855e-01 45 6.65331814e+01 2.15154406e+01 1.14386279e+00 | 6.65331814e+01 2.15154406e+01 1.14386279e+00 46 3.47607991e+01 -3.39345555e+01 3.23791554e+01 | 3.47607991e+01 -3.39345555e+01 3.23791554e+01 47 -5.08283452e+00 -3.17262564e-01 1.51418807e+01 | -5.08283452e+00 -3.17262564e-01 1.51418807e+01 48 -2.51663780e+01 -7.88838051e+00 -9.31286111e+00 | -2.51663780e+01 -7.88838051e+00 -9.31286111e+00 49 -4.43688201e+01 4.68652245e+01 -4.55326684e+01 | -4.43688201e+01 4.68652245e+01 -4.55326684e+01 50 1.47648018e+01 -3.69626742e+01 1.58966289e+01 | 1.47648018e+01 -3.69626742e+01 1.58966289e+01 51 9.11191767e+00 1.53468822e+01 2.59408685e+00 | 9.11191767e+00 1.53468822e+01 2.59408685e+00 52 5.21113569e+01 -4.66649304e+01 4.65629087e+01 | 5.21113569e+01 -4.66649304e+01 4.65629087e+01 53 9.98760835e+00 6.61618699e+00 1.39358588e+01 | 9.98760835e+00 6.61618699e+00 1.39358588e+01 54 -1.84524618e+00 3.60035044e+00 1.56013060e+00 | -1.84524618e+00 3.60035044e+00 1.56013060e+00 55 2.36286619e-01 3.82535448e-01 -7.42250588e-01 | 2.36286619e-01 3.82535448e-01 -7.42250588e-01 56 -3.69044183e+01 3.60650583e+01 1.30134494e+01 | -3.69044183e+01 3.60650583e+01 1.30134494e+01 57 1.00322817e+02 -1.21092359e+02 -4.02646327e+01 | 1.00322817e+02 -1.21092359e+02 -4.02646327e+01 58 -3.60711530e+01 -3.75414393e+01 -3.67030601e+01 | -3.60711530e+01 -3.75414393e+01 -3.67030601e+01 59 4.10667123e+01 4.30313710e+01 3.97827450e+01 | 4.10667123e+01 4.30313710e+01 3.97827450e+01 60 -3.46249927e+01 6.21073864e+01 -1.11376392e+01 | -3.46249927e+01 6.21073864e+01 -1.11376392e+01 61 -1.41975244e+00 3.11095191e-02 -1.20377281e+00 | -1.41975244e+00 3.11095191e-02 -1.20377281e+00 62 -1.02400982e+02 1.18696530e+02 4.61948191e+01 | -1.02400982e+02 1.18696530e+02 4.61948191e+01 63 2.14839560e+00 2.37445434e+00 3.39414104e+00 | 2.14839560e+00 2.37445434e+00 3.39414104e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [57, 53, 8, 6, 55, 48, 3, 36, 2, 19, 54, 12, 11, 32, 60, 29, 34, 51, 20, 9, 18, 33, 42, 61, 39, 40, 47, 50, 31, 15, 45, 28, 13, 21, 16, 49, 7, 58, 41, 24, 25, 38, 22, 52, 63, 30, 62, 26, 5, 35, 27, 17, 43, 1, 10, 4, 59, 0, 37, 56, 14, 23, 46, 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)) = 160.80486301531784 V(r_1,...,r_N) = 160.80486301531755 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 -1.13094757e+01 -6.71801969e+00 -1.23692425e+01 | -1.13094757e+01 -6.71801969e+00 -1.23692425e+01 1 -2.87346805e+01 3.30483355e+01 -5.22912170e+00 | -2.87346805e+01 3.30483355e+01 -5.22912170e+00 2 1.57286256e+01 6.64141003e+00 -1.82182690e+01 | 1.57286256e+01 6.64141003e+00 -1.82182690e+01 3 -4.89954649e+00 8.52350213e+00 -1.51872390e+00 | -4.89954649e+00 8.52350213e+00 -1.51872390e+00 4 2.20572374e+01 -3.69485266e+01 3.33020200e+01 | 2.20572374e+01 -3.69485266e+01 3.33020200e+01 5 -3.07902384e+01 1.65022598e+01 -3.18929176e+01 | -3.07902384e+01 1.65022598e+01 -3.18929176e+01 6 -2.76999553e+00 -3.40984461e+00 -2.03476346e-01 | -2.76999553e+00 -3.40984461e+00 -2.03476346e-01 7 -6.38599729e-01 8.74562757e-01 -2.05332511e-01 | -6.38599729e-01 8.74562757e-01 -2.05332511e-01 8 -6.98686077e+00 -3.93764279e+00 -1.21838741e+01 | -6.98686077e+00 -3.93764279e+00 -1.21838741e+01 9 -7.68795952e+00 1.31926843e+01 7.07884795e-01 | -7.68795952e+00 1.31926843e+01 7.07884795e-01 10 -3.06007123e+00 -3.09020606e+00 -4.50929883e+00 | -3.06007123e+00 -3.09020606e+00 -4.50929883e+00 11 8.57145323e+00 -2.18617779e-01 -8.56989127e-01 | 8.57145323e+00 -2.18617779e-01 -8.56989127e-01 12 -5.93553289e+01 -4.20307018e+01 -7.84172830e+01 | -5.93553289e+01 -4.20307018e+01 -7.84172830e+01 13 7.22111681e+01 2.36380151e+01 8.83938968e+01 | 7.22111681e+01 2.36380151e+01 8.83938968e+01 14 8.00752366e+00 6.35589661e+00 -1.77728970e+00 | 8.00752366e+00 6.35589661e+00 -1.77728970e+00 15 3.36614742e+00 -3.51636477e+00 -2.36114538e+00 | 3.36614742e+00 -3.51636477e+00 -2.36114538e+00 16 -8.39970348e+00 -1.49909402e+01 -6.03397766e+00 | -8.39970348e+00 -1.49909402e+01 -6.03397766e+00 17 -8.23335523e+00 -6.31936350e+00 3.59612681e+01 | -8.23335523e+00 -6.31936350e+00 3.59612681e+01 18 2.04386288e+01 1.43779482e+01 -3.64224479e+01 | 2.04386288e+01 1.43779482e+01 -3.64224479e+01 19 1.13652231e+00 2.17628129e+00 8.83974147e-01 | 1.13652231e+00 2.17628129e+00 8.83974147e-01 20 -6.12368819e+00 -8.41849873e+00 -6.17852085e+00 | -6.12368819e+00 -8.41849873e+00 -6.17852085e+00 21 4.08407956e+00 -2.67542800e+01 1.93594683e+00 | 4.08407956e+00 -2.67542800e+01 1.93594683e+00 22 -5.80610356e+00 -1.20384274e+01 -3.25253586e+01 | -5.80610356e+00 -1.20384274e+01 -3.25253586e+01 23 2.34931961e-01 1.60493437e+01 3.81276911e+01 | 2.34931961e-01 1.60493437e+01 3.81276911e+01 24 -3.33588194e+00 -7.14212150e+00 -1.01521472e+01 | -3.33588194e+00 -7.14212150e+00 -1.01521472e+01 25 -4.42148633e+01 3.45887912e+01 -1.68744196e+01 | -4.42148633e+01 3.45887912e+01 -1.68744196e+01 26 -1.20099826e+01 -3.09580368e+01 -2.42378245e+01 | -1.20099826e+01 -3.09580368e+01 -2.42378245e+01 27 1.22396093e+01 2.95178130e+01 2.39606869e+01 | 1.22396093e+01 2.95178130e+01 2.39606869e+01 28 5.05437875e+01 -2.89094009e+01 2.90371065e+01 | 5.05437875e+01 -2.89094009e+01 2.90371065e+01 29 -5.73775605e-01 -7.92193541e-02 2.49630593e-02 | -5.73775605e-01 -7.92193541e-02 2.49630593e-02 30 2.32380937e+01 1.65702666e+01 -2.85056733e+01 | 2.32380937e+01 1.65702666e+01 -2.85056733e+01 31 -1.80885734e+00 7.96945406e+00 -1.27210692e+01 | -1.80885734e+00 7.96945406e+00 -1.27210692e+01 32 2.10129869e+00 2.65591852e+00 -1.42804911e+00 | 2.10129869e+00 2.65591852e+00 -1.42804911e+00 33 2.55167102e+00 -1.99183380e+01 -2.13920182e-01 | 2.55167102e+00 -1.99183380e+01 -2.13920182e-01 34 4.12927208e+00 1.03297968e+00 -4.19049117e+00 | 4.12927208e+00 1.03297968e+00 -4.19049117e+00 35 1.48122645e+01 -2.38786304e+01 7.00409512e+00 | 1.48122645e+01 -2.38786304e+01 7.00409512e+00 36 3.99658083e+00 -2.42536520e+00 7.85616298e-02 | 3.99658083e+00 -2.42536520e+00 7.85616298e-02 37 -1.40267715e+01 -1.68930512e+01 1.78077274e+01 | -1.40267715e+01 -1.68930512e+01 1.78077274e+01 38 -3.91775427e+01 -2.82632337e+00 -1.86370706e+01 | -3.91775427e+01 -2.82632337e+00 -1.86370706e+01 39 2.61585017e+01 1.87984942e+01 2.59411345e+01 | 2.61585017e+01 1.87984942e+01 2.59411345e+01 40 2.81512056e+01 -2.49311336e+01 4.05723101e+01 | 2.81512056e+01 -2.49311336e+01 4.05723101e+01 41 -2.11052571e+01 3.96369019e+01 -5.04572733e+01 | -2.11052571e+01 3.96369019e+01 -5.04572733e+01 42 -1.61170302e+01 4.86694436e+00 -4.95413962e+01 | -1.61170302e+01 4.86694436e+00 -4.95413962e+01 43 1.51974944e+01 4.93506448e+00 5.31436037e+01 | 1.51974944e+01 4.93506448e+00 5.31436037e+01 44 7.66801142e+00 -4.35435320e+01 4.25785888e+01 | 7.66801142e+00 -4.35435320e+01 4.25785888e+01 45 1.52132295e+01 3.22199992e+00 5.56426024e+00 | 1.52132295e+01 3.22199992e+00 5.56426024e+00 46 4.48481647e+00 -4.57085854e+00 -2.84804125e+01 | 4.48481647e+00 -4.57085854e+00 -2.84804125e+01 47 1.16930220e+01 1.51486878e+01 1.62521089e+01 | 1.16930220e+01 1.51486878e+01 1.62521089e+01 48 -2.72040347e+01 -2.80794189e+01 -2.69237676e+01 | -2.72040347e+01 -2.80794189e+01 -2.69237676e+01 49 2.21765411e+01 2.43460794e+01 3.25721288e+01 | 2.21765411e+01 2.43460794e+01 3.25721288e+01 50 -3.19713562e+01 1.60787240e+01 1.00258283e+01 | -3.19713562e+01 1.60787240e+01 1.00258283e+01 51 3.27236664e+00 3.13492724e+01 4.13907256e+00 | 3.27236664e+00 3.13492724e+01 4.13907256e+00 52 -3.06736916e+01 -8.76339654e+00 -8.49119745e+00 | -3.06736916e+01 -8.76339654e+00 -8.49119745e+00 53 5.33976868e+00 2.52976874e+01 2.43560491e+01 | 5.33976868e+00 2.52976874e+01 2.43560491e+01 54 -2.60478095e+01 -2.83936054e+01 -1.07319272e+01 | -2.60478095e+01 -2.83936054e+01 -1.07319272e+01 55 2.69788179e+01 2.76494846e+01 9.82183642e+00 | 2.69788179e+01 2.76494846e+01 9.82183642e+00 56 2.66811704e+00 1.64564105e+01 -2.76452678e+01 | 2.66811704e+00 1.64564105e+01 -2.76452678e+01 57 -2.26211300e+01 -2.23497747e+01 5.26561596e+00 | -2.26211300e+01 -2.23497747e+01 5.26561596e+00 58 1.77970447e+01 2.23886446e+01 -4.41895648e+00 | 1.77970447e+01 2.23886446e+01 -4.41895648e+00 59 -8.82246882e-01 -8.27860514e-01 -4.88579495e-01 | -8.82246882e-01 -8.27860514e-01 -4.88579495e-01 60 -6.53871420e+00 -1.73259555e+01 4.78800654e+00 | -6.53871420e+00 -1.73259555e+01 4.78800654e+00 61 1.73035297e+01 1.09680720e+01 8.79123434e+00 | 1.73035297e+01 1.09680720e+01 8.79123434e+00 62 8.50868547e+00 -1.52011904e+01 1.33456304e+01 | 8.50868547e+00 -1.52011904e+01 1.33456304e+01 63 1.04450488e+00 5.50716828e-01 6.59480297e-01 | 1.04450488e+00 5.50716828e-01 6.59480297e-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.