!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 Supported species : Ag H Pd 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 = [48, 22, 15, 5, 46, 3, 31, 59, 50, 13, 60, 61, 53, 9, 54, 2, 43, 45, 42, 39, 28, 25, 1, 51, 44, 21, 27, 26, 20, 49, 47, 6, 41, 57, 62, 38, 58, 52, 35, 19, 56, 32, 18, 16, 24, 17, 4, 30, 0, 29, 8, 23, 37, 12, 14, 63, 40, 33, 36, 7, 10, 11, 34, 55] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 83.7343260132 V(r_1,...,r_N) = 83.7343260132 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 -5.67934613e+00 -2.76364518e+00 -6.52518751e-01 | -5.67934613e+00 -2.76364518e+00 -6.52518751e-01 1 -5.95626881e+00 -8.54355782e+00 2.96126249e+00 | -5.95626881e+00 -8.54355782e+00 2.96126249e+00 2 2.99419641e+00 1.13175744e+01 -1.33522886e+01 | 2.99419641e+00 1.13175744e+01 -1.33522886e+01 3 1.30667829e+00 5.58860597e+00 -7.62650829e+00 | 1.30667829e+00 5.58860597e+00 -7.62650829e+00 4 -5.81723290e+00 -1.10896414e+01 5.12092950e+00 | -5.81723290e+00 -1.10896414e+01 5.12092950e+00 5 8.69096296e+00 2.46737942e+00 4.50514331e+00 | 8.69096296e+00 2.46737942e+00 4.50514331e+00 6 -1.13630315e+00 -1.67235180e+00 -1.55503947e+00 | -1.13630315e+00 -1.67235180e+00 -1.55503947e+00 7 -9.22122831e+00 2.61684372e+01 -1.58836187e+01 | -9.22122831e+00 2.61684372e+01 -1.58836187e+01 8 -8.69590062e+00 -4.54799900e+00 -1.24438980e+01 | -8.69590062e+00 -4.54799900e+00 -1.24438980e+01 9 1.74650164e-01 5.36926598e+00 9.76898360e+00 | 1.74650164e-01 5.36926598e+00 9.76898360e+00 10 -4.27472866e+00 -3.76109722e+00 -8.62474332e+00 | -4.27472866e+00 -3.76109722e+00 -8.62474332e+00 11 8.01683990e+00 5.56116858e+00 5.21443620e+00 | 8.01683990e+00 5.56116858e+00 5.21443620e+00 12 1.50417241e+00 -8.36796844e+00 1.11506959e+00 | 1.50417241e+00 -8.36796844e+00 1.11506959e+00 13 3.03861999e+01 -4.41408014e+00 -1.58030898e+01 | 3.03861999e+01 -4.41408014e+00 -1.58030898e+01 14 -2.16376357e-01 -2.00083617e+00 -2.36814252e+00 | -2.16376357e-01 -2.00083617e+00 -2.36814252e+00 15 5.25816586e+00 1.37297181e+00 5.24650637e+00 | 5.25816586e+00 1.37297181e+00 5.24650637e+00 16 -6.99267094e+00 -4.10590034e+00 -5.76701905e+00 | -6.99267094e+00 -4.10590034e+00 -5.76701905e+00 17 5.72217921e+00 4.11825711e+00 5.16267747e+00 | 5.72217921e+00 4.11825711e+00 5.16267747e+00 18 -1.45730277e+00 -2.46946603e+00 -3.51192086e+00 | -1.45730277e+00 -2.46946603e+00 -3.51192086e+00 19 -2.07443290e+01 1.57355626e+01 -1.13672407e+01 | -2.07443290e+01 1.57355626e+01 -1.13672407e+01 20 -9.37117974e+00 -1.59867351e+00 -5.32542196e+00 | -9.37117974e+00 -1.59867351e+00 -5.32542196e+00 21 1.54973274e+01 8.06574716e+00 3.71814651e+00 | 1.54973274e+01 8.06574716e+00 3.71814651e+00 22 -4.51579605e+00 -6.74768051e+00 -1.16297898e+01 | -4.51579605e+00 -6.74768051e+00 -1.16297898e+01 23 3.87959862e+00 9.40272792e+00 9.68194149e+00 | 3.87959862e+00 9.40272792e+00 9.68194149e+00 24 -5.83785640e+00 -1.98443107e+00 -5.01549302e+00 | -5.83785640e+00 -1.98443107e+00 -5.01549302e+00 25 -3.85177442e+00 1.19790357e+01 -4.08306247e+00 | -3.85177442e+00 1.19790357e+01 -4.08306247e+00 26 -6.56551782e-01 3.63238408e-01 -2.79507355e-01 | -6.56551782e-01 3.63238408e-01 -2.79507355e-01 27 -2.34781629e-01 -5.90914542e-01 7.22619281e-01 | -2.34781629e-01 -5.90914542e-01 7.22619281e-01 28 4.42958629e+00 -1.32803057e+01 7.65945131e+00 | 4.42958629e+00 -1.32803057e+01 7.65945131e+00 29 4.90422094e+00 3.03347744e+00 3.76287234e+00 | 4.90422094e+00 3.03347744e+00 3.76287234e+00 30 2.00157922e+01 -1.10728001e+01 1.06792223e+01 | 2.00157922e+01 -1.10728001e+01 1.06792223e+01 31 -1.30201398e+01 6.53242946e+00 -6.17127967e+00 | -1.30201398e+01 6.53242946e+00 -6.17127967e+00 32 -7.02690598e+00 -6.65768805e+00 -7.36006027e+00 | -7.02690598e+00 -6.65768805e+00 -7.36006027e+00 33 4.65779578e+00 6.10380052e+00 5.35000718e+00 | 4.65779578e+00 6.10380052e+00 5.35000718e+00 34 1.27228435e+01 -2.79866235e+01 1.31000455e+01 | 1.27228435e+01 -2.79866235e+01 1.31000455e+01 35 -3.17947885e+00 -1.55073622e+01 1.17204001e+01 | -3.17947885e+00 -1.55073622e+01 1.17204001e+01 36 5.46899890e-01 -2.08350315e+00 2.21129362e+00 | 5.46899890e-01 -2.08350315e+00 2.21129362e+00 37 -6.69752087e+00 -9.27003284e+00 6.74928489e+00 | -6.69752087e+00 -9.27003284e+00 6.74928489e+00 38 -7.82347503e+00 -6.45187771e+00 -7.39597157e+00 | -7.82347503e+00 -6.45187771e+00 -7.39597157e+00 39 -4.41770046e+00 -5.24388863e+00 1.42443846e+01 | -4.41770046e+00 -5.24388863e+00 1.42443846e+01 40 -5.25537379e+00 -2.94405083e+00 -2.85787940e+00 | -5.25537379e+00 -2.94405083e+00 -2.85787940e+00 41 -7.14139184e+00 1.97042514e+01 -7.64830636e+00 | -7.14139184e+00 1.97042514e+01 -7.64830636e+00 42 -2.60516670e+01 3.72742680e+00 1.26190112e+01 | -2.60516670e+01 3.72742680e+00 1.26190112e+01 43 2.60966676e+00 7.21472310e+00 5.12344418e+00 | 2.60966676e+00 7.21472310e+00 5.12344418e+00 44 1.26896594e+01 -2.09525884e+01 1.05053764e+01 | 1.26896594e+01 -2.09525884e+01 1.05053764e+01 45 -9.98759948e-02 3.77195605e-01 -1.89062187e-03 | -9.98759948e-02 3.77195605e-01 -1.89062187e-03 46 2.93744824e+00 1.53163298e+00 -6.64253700e+00 | 2.93744824e+00 1.53163298e+00 -6.64253700e+00 47 2.54889302e+00 1.01464618e+01 3.79852097e+00 | 2.54889302e+00 1.01464618e+01 3.79852097e+00 48 -7.85920421e+00 2.12820353e+00 4.77665109e+00 | -7.85920421e+00 2.12820353e+00 4.77665109e+00 49 1.21636500e+00 -4.05527700e+00 -2.72257763e+00 | 1.21636500e+00 -4.05527700e+00 -2.72257763e+00 50 -5.56598378e+00 -9.85650658e+00 -1.01332119e+01 | -5.56598378e+00 -9.85650658e+00 -1.01332119e+01 51 6.37560556e+00 1.14740001e+01 9.71100119e+00 | 6.37560556e+00 1.14740001e+01 9.71100119e+00 52 9.49886696e+00 1.24260605e+01 -7.23418592e+00 | 9.49886696e+00 1.24260605e+01 -7.23418592e+00 53 -6.87682319e-01 -2.41829918e-01 4.20628176e+00 | -6.87682319e-01 -2.41829918e-01 4.20628176e+00 54 -3.06259466e+00 1.74255088e+00 5.99576518e+00 | -3.06259466e+00 1.74255088e+00 5.99576518e+00 55 7.50461043e-02 -7.87732847e-01 -8.33889606e-01 | 7.50461043e-02 -7.87732847e-01 -8.33889606e-01 56 4.73248958e+00 1.16536915e+01 -7.58315331e+00 | 4.73248958e+00 1.16536915e+01 -7.58315331e+00 57 3.16620247e+00 -1.63363966e+01 -2.46402476e+01 | 3.16620247e+00 -1.63363966e+01 -2.46402476e+01 58 1.17288672e+01 -6.78347438e+00 3.84139166e+00 | 1.17288672e+01 -6.78347438e+00 3.84139166e+00 59 3.24791800e+00 1.67294371e+00 4.87815536e+00 | 3.24791800e+00 1.67294371e+00 4.87815536e+00 60 6.33021798e+00 -4.40725370e+00 1.07118317e+00 | 6.33021798e+00 -4.40725370e+00 1.07118317e+00 61 2.66700702e+00 1.91828692e+00 3.62083227e+00 | 2.66700702e+00 1.91828692e+00 3.62083227e+00 62 -9.40151667e+00 1.84979420e+01 1.61427425e+01 | -9.40151667e+00 1.84979420e+01 1.61427425e+01 63 1.41777589e+00 1.18238471e+00 1.52945906e+00 | 1.41777589e+00 1.18238471e+00 1.52945906e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [47, 12, 60, 62, 7, 46, 20, 4, 14, 55, 33, 26, 1, 40, 8, 17, 36, 15, 48, 57, 6, 24, 58, 27, 21, 32, 11, 23, 39, 34, 31, 30, 25, 10, 29, 52, 16, 45, 42, 28, 13, 53, 38, 44, 43, 37, 5, 0, 18, 59, 63, 54, 35, 41, 51, 9, 61, 19, 22, 49, 2, 56, 3, 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)) = 8.35942608246 V(r_1,...,r_N) = 8.35942608246 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 1.37554529e-01 1.13902854e-01 1.11924926e-01 | 1.37554529e-01 1.13902854e-01 1.11924926e-01 1 3.70903499e+00 -2.14054020e+00 -2.78859676e+00 | 3.70903499e+00 -2.14054020e+00 -2.78859676e+00 2 1.10639078e+00 -8.35174523e-02 -7.90844425e-01 | 1.10639078e+00 -8.35174523e-02 -7.90844425e-01 3 3.80334252e+00 -4.63981557e+00 -5.53954011e+00 | 3.80334252e+00 -4.63981557e+00 -5.53954011e+00 4 -9.20399898e-01 -3.42782572e+00 -2.77514492e+00 | -9.20399898e-01 -3.42782572e+00 -2.77514492e+00 5 1.04605110e+00 4.29788755e+00 2.83055768e+00 | 1.04605110e+00 4.29788755e+00 2.83055768e+00 6 -4.35182776e+00 2.42185503e+00 4.10160969e+00 | -4.35182776e+00 2.42185503e+00 4.10160969e+00 7 2.30218295e+00 -1.83372956e+00 -2.20130726e+00 | 2.30218295e+00 -1.83372956e+00 -2.20130726e+00 8 -5.28800017e+00 -1.02730867e+01 -1.11447160e+01 | -5.28800017e+00 -1.02730867e+01 -1.11447160e+01 9 2.76741677e+00 4.45220026e+00 1.66135185e+01 | 2.76741677e+00 4.45220026e+00 1.66135185e+01 10 1.74896480e+00 6.64466536e+00 -4.90748042e+00 | 1.74896480e+00 6.64466536e+00 -4.90748042e+00 11 -2.17870707e-01 6.55695514e-02 3.69762288e-01 | -2.17870707e-01 6.55695514e-02 3.69762288e-01 12 2.52266808e-01 2.36118866e-02 2.75584893e-01 | 2.52266808e-01 2.36118866e-02 2.75584893e-01 13 -5.56684757e-01 1.81058492e-01 -4.88300096e-02 | -5.56684757e-01 1.81058492e-01 -4.88300096e-02 14 -1.77824178e+01 -9.19714509e+00 -7.85317595e+00 | -1.77824178e+01 -9.19714509e+00 -7.85317595e+00 15 1.10217698e+01 -1.71413023e+00 1.26393157e+01 | 1.10217698e+01 -1.71413023e+00 1.26393157e+01 16 -2.77001924e+00 -2.40436340e+00 -1.98619150e+00 | -2.77001924e+00 -2.40436340e+00 -1.98619150e+00 17 3.50753785e+00 2.32080280e+00 2.78524642e+00 | 3.50753785e+00 2.32080280e+00 2.78524642e+00 18 -4.02816300e+00 -4.00376132e+00 -4.58165483e+00 | -4.02816300e+00 -4.00376132e+00 -4.58165483e+00 19 3.88536190e+00 3.30836986e+00 5.30034010e+00 | 3.88536190e+00 3.30836986e+00 5.30034010e+00 20 -4.20359141e+00 2.86738292e+00 5.64047668e+00 | -4.20359141e+00 2.86738292e+00 5.64047668e+00 21 -5.69904154e+00 -3.79909577e+00 7.67694534e+00 | -5.69904154e+00 -3.79909577e+00 7.67694534e+00 22 -1.31952574e-01 -3.92606924e-01 -3.27303828e-01 | -1.31952574e-01 -3.92606924e-01 -3.27303828e-01 23 -1.04948763e+00 3.44302266e+00 -3.12053331e+00 | -1.04948763e+00 3.44302266e+00 -3.12053331e+00 24 4.56921355e-01 5.96794968e-01 -5.34954898e-01 | 4.56921355e-01 5.96794968e-01 -5.34954898e-01 25 -7.53453884e-01 -9.66010900e-02 -3.73251061e-01 | -7.53453884e-01 -9.66010900e-02 -3.73251061e-01 26 8.55032567e-02 -4.40465782e-01 -8.84039487e-01 | 8.55032567e-02 -4.40465782e-01 -8.84039487e-01 27 -5.72402541e-02 2.37941723e-01 1.03960271e+00 | -5.72402541e-02 2.37941723e-01 1.03960271e+00 28 7.03626469e+00 1.02156881e+01 -3.66731080e+00 | 7.03626469e+00 1.02156881e+01 -3.66731080e+00 29 1.46653035e-01 -1.66866266e+00 -9.48293800e-01 | 1.46653035e-01 -1.66866266e+00 -9.48293800e-01 30 7.31035153e+00 4.83439377e+00 -7.47429183e+00 | 7.31035153e+00 4.83439377e+00 -7.47429183e+00 31 -1.22706168e-01 -4.77024661e-01 1.14006747e-01 | -1.22706168e-01 -4.77024661e-01 1.14006747e-01 32 2.54332959e-01 2.62974079e-01 3.63829966e-02 | 2.54332959e-01 2.62974079e-01 3.63829966e-02 33 -3.13258702e-01 5.12147145e-01 -2.11947346e+00 | -3.13258702e-01 5.12147145e-01 -2.11947346e+00 34 -5.48636773e+00 -4.79862039e+00 -3.61471732e+00 | -5.48636773e+00 -4.79862039e+00 -3.61471732e+00 35 1.46173041e+00 7.55993051e+00 2.02503702e+00 | 1.46173041e+00 7.55993051e+00 2.02503702e+00 36 -6.00847055e-01 -3.21549274e+00 1.34593511e+00 | -6.00847055e-01 -3.21549274e+00 1.34593511e+00 37 -3.85214342e+00 -3.61378192e+00 2.34263323e+00 | -3.85214342e+00 -3.61378192e+00 2.34263323e+00 38 -2.55660760e-01 4.28460862e-01 1.45320420e-01 | -2.55660760e-01 4.28460862e-01 1.45320420e-01 39 3.09022730e-01 2.36140493e-02 -2.83125810e-01 | 3.09022730e-01 2.36140493e-02 -2.83125810e-01 40 -9.30398993e-02 4.05307202e-01 1.81014945e-02 | -9.30398993e-02 4.05307202e-01 1.81014945e-02 41 -5.17450860e+00 -2.57475632e+00 -1.03593939e+00 | -5.17450860e+00 -2.57475632e+00 -1.03593939e+00 42 4.00609549e+00 8.64701227e+00 -2.89989870e+00 | 4.00609549e+00 8.64701227e+00 -2.89989870e+00 43 3.14320487e-01 -5.58489862e-01 -9.62288382e-01 | 3.14320487e-01 -5.58489862e-01 -9.62288382e-01 44 3.99124170e-01 -5.11355621e+00 3.91186451e+00 | 3.99124170e-01 -5.11355621e+00 3.91186451e+00 45 -4.59477702e-01 2.34268901e-01 -5.15516420e-01 | -4.59477702e-01 2.34268901e-01 -5.15516420e-01 46 8.25337916e+00 1.21602934e+00 1.36790560e-01 | 8.25337916e+00 1.21602934e+00 1.36790560e-01 47 8.37973276e-01 8.52265417e-01 2.69120961e-01 | 8.37973276e-01 8.52265417e-01 2.69120961e-01 48 -2.12709646e+00 2.06626880e+00 2.46504693e+00 | -2.12709646e+00 2.06626880e+00 2.46504693e+00 49 4.81702470e+00 -6.80414230e+00 -6.02762399e+00 | 4.81702470e+00 -6.80414230e+00 -6.02762399e+00 50 7.20750790e-01 -3.23613172e+00 4.23974554e+00 | 7.20750790e-01 -3.23613172e+00 4.23974554e+00 51 -4.88660981e+00 9.17552801e+00 -7.05799358e+00 | -4.88660981e+00 9.17552801e+00 -7.05799358e+00 52 -2.73994133e+00 -8.88935490e+00 -1.70512664e+00 | -2.73994133e+00 -8.88935490e+00 -1.70512664e+00 53 7.46809793e-01 6.49505245e+00 3.12422811e+00 | 7.46809793e-01 6.49505245e+00 3.12422811e+00 54 -5.14412015e+00 5.87568090e+00 5.37965951e+00 | -5.14412015e+00 5.87568090e+00 5.37965951e+00 55 1.06787130e+00 7.24445568e-01 2.59983665e-01 | 1.06787130e+00 7.24445568e-01 2.59983665e-01 56 6.69115857e-01 1.57910833e+00 -2.68080969e+00 | 6.69115857e-01 1.57910833e+00 -2.68080969e+00 57 4.85873493e-01 -1.49811770e-01 9.64797551e-02 | 4.85873493e-01 -1.49811770e-01 9.64797551e-02 58 -3.49054250e-01 -6.71020764e+00 -5.62946375e+00 | -3.49054250e-01 -6.71020764e+00 -5.62946375e+00 59 -8.13375201e-01 7.67701098e+00 6.60168831e+00 | -8.13375201e-01 7.67701098e+00 6.60168831e+00 60 -9.21860739e-01 7.70505079e-02 4.30978092e-01 | -9.21860739e-01 7.70505079e-02 4.30978092e-01 61 -3.72809714e-01 4.96170465e-01 -2.18847314e-01 | -3.72809714e-01 4.96170465e-01 -2.18847314e-01 62 6.90472636e+00 -7.68295017e+00 4.73107159e+00 | 6.90472636e+00 -7.68295017e+00 4.73107159e+00 63 -4.86913695e-02 -3.93805477e-01 -3.60673791e-01 | -4.86913695e-02 -3.93805477e-01 -3.60673791e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [25, 24, 46, 57, 37, 40, 58, 60, 10, 62, 8, 15, 39, 35, 63, 11, 26, 18, 17, 59, 38, 41, 42, 32, 1, 0, 16, 48, 33, 47, 61, 56, 23, 28, 44, 13, 49, 4, 20, 12, 5, 21, 22, 52, 34, 50, 2, 29, 27, 36, 45, 55, 43, 54, 53, 51, 31, 3, 6, 19, 7, 30, 9, 14] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -87.0491985411 V(r_1,...,r_N) = -87.0491985411 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 3.85016834e-01 3.34253280e-01 4.23066058e-01 | 3.85016834e-01 3.34253280e-01 4.23066058e-01 1 1.00027016e+00 8.33045214e-01 -2.83111566e+00 | 1.00027016e+00 8.33045214e-01 -2.83111566e+00 2 -8.61517809e-01 -4.29697383e-01 -2.20469842e+00 | -8.61517809e-01 -4.29697383e-01 -2.20469842e+00 3 -8.76677453e-01 2.64877957e+00 1.49743821e+00 | -8.76677453e-01 2.64877957e+00 1.49743821e+00 4 2.16069840e+00 -1.66466965e+00 8.73754141e-01 | 2.16069840e+00 -1.66466965e+00 8.73754141e-01 5 -3.45958937e+00 2.44730297e+00 1.36175326e+00 | -3.45958937e+00 2.44730297e+00 1.36175326e+00 6 -3.42880248e+00 1.00088220e+00 3.22624625e+00 | -3.42880248e+00 1.00088220e+00 3.22624625e+00 7 -5.13182079e+00 -1.52072043e+00 2.75576823e+00 | -5.13182079e+00 -1.52072043e+00 2.75576823e+00 8 -4.84475558e-01 7.08450167e-01 8.33903170e-01 | -4.84475558e-01 7.08450167e-01 8.33903170e-01 9 1.38410498e+00 -2.47323304e+00 2.43744766e-01 | 1.38410498e+00 -2.47323304e+00 2.43744766e-01 10 2.24017901e+00 2.03062138e+00 -2.15404525e+00 | 2.24017901e+00 2.03062138e+00 -2.15404525e+00 11 2.87035479e+00 -3.36692299e+00 -2.54812370e+00 | 2.87035479e+00 -3.36692299e+00 -2.54812370e+00 12 -6.24170198e-01 5.70306305e-01 5.74253944e-01 | -6.24170198e-01 5.70306305e-01 5.74253944e-01 13 -1.24124802e+00 1.02908469e+00 2.84348596e-01 | -1.24124802e+00 1.02908469e+00 2.84348596e-01 14 -1.23662400e+00 -6.08089996e-01 9.20787092e-01 | -1.23662400e+00 -6.08089996e-01 9.20787092e-01 15 -1.11067228e+00 8.49664728e-01 -2.85275871e+00 | -1.11067228e+00 8.49664728e-01 -2.85275871e+00 16 -6.43851703e-01 -2.22354391e+00 -1.04510135e+00 | -6.43851703e-01 -2.22354391e+00 -1.04510135e+00 17 1.75541847e+00 2.71452568e+00 1.75767516e+00 | 1.75541847e+00 2.71452568e+00 1.75767516e+00 18 -9.05936733e-01 -2.62530860e+00 -3.04455274e-01 | -9.05936733e-01 -2.62530860e+00 -3.04455274e-01 19 1.16927260e+00 6.45129125e-01 2.40996505e+00 | 1.16927260e+00 6.45129125e-01 2.40996505e+00 20 1.38921798e+00 -3.48751175e+00 -4.29451003e+00 | 1.38921798e+00 -3.48751175e+00 -4.29451003e+00 21 7.27637706e-01 4.24219866e+00 -2.96060272e+00 | 7.27637706e-01 4.24219866e+00 -2.96060272e+00 22 3.91762260e-01 -1.50546704e+00 1.15396019e-02 | 3.91762260e-01 -1.50546704e+00 1.15396019e-02 23 -2.48026359e+00 2.42634213e+00 -2.54784332e+00 | -2.48026359e+00 2.42634213e+00 -2.54784332e+00 24 1.68987298e+00 1.45359959e+00 -1.24701372e+00 | 1.68987298e+00 1.45359959e+00 -1.24701372e+00 25 -4.35673731e+00 8.39832160e-01 5.01136474e-01 | -4.35673731e+00 8.39832160e-01 5.01136474e-01 26 7.66934579e-01 9.49104091e-01 -8.00802020e-01 | 7.66934579e-01 9.49104091e-01 -8.00802020e-01 27 -6.23152116e-01 -6.47573328e-01 1.09863272e+00 | -6.23152116e-01 -6.47573328e-01 1.09863272e+00 28 -2.80283590e+00 -5.53791624e-01 3.30925567e+00 | -2.80283590e+00 -5.53791624e-01 3.30925567e+00 29 1.05157835e+00 2.19367758e+00 1.39509918e+00 | 1.05157835e+00 2.19367758e+00 1.39509918e+00 30 -1.51277956e+00 -1.79698867e+00 -8.86407473e-01 | -1.51277956e+00 -1.79698867e+00 -8.86407473e-01 31 8.19206086e-01 1.24163746e+00 5.99015992e-02 | 8.19206086e-01 1.24163746e+00 5.99015992e-02 32 7.91030691e-01 6.60192975e-01 -6.19437709e-02 | 7.91030691e-01 6.60192975e-01 -6.19437709e-02 33 -1.58003592e+00 -7.69172979e-01 1.72978804e+00 | -1.58003592e+00 -7.69172979e-01 1.72978804e+00 34 1.32834468e+00 1.27938178e+00 -1.51257854e+00 | 1.32834468e+00 1.27938178e+00 -1.51257854e+00 35 1.10371604e+00 -1.62613316e+00 -1.87124011e-01 | 1.10371604e+00 -1.62613316e+00 -1.87124011e-01 36 -2.06500497e+00 -8.65026051e-01 -1.31832742e+00 | -2.06500497e+00 -8.65026051e-01 -1.31832742e+00 37 -2.31606647e+00 -9.43426627e-01 2.17604162e+00 | -2.31606647e+00 -9.43426627e-01 2.17604162e+00 38 6.88430673e-02 3.31604996e-02 -3.86000156e-01 | 6.88430673e-02 3.31604996e-02 -3.86000156e-01 39 -2.69426622e+00 -1.85093940e+00 1.32764217e+00 | -2.69426622e+00 -1.85093940e+00 1.32764217e+00 40 1.65317409e+00 -5.26052549e+00 -2.03742965e+00 | 1.65317409e+00 -5.26052549e+00 -2.03742965e+00 41 8.22258913e-01 -9.13272325e-01 4.29623407e+00 | 8.22258913e-01 -9.13272325e-01 4.29623407e+00 42 9.10334221e-01 -1.90523852e-01 -1.73671830e+00 | 9.10334221e-01 -1.90523852e-01 -1.73671830e+00 43 3.61366482e+00 -1.03739375e-01 1.81179413e+00 | 3.61366482e+00 -1.03739375e-01 1.81179413e+00 44 -3.12347299e-01 9.91985277e-01 -5.31483292e-01 | -3.12347299e-01 9.91985277e-01 -5.31483292e-01 45 -6.92212024e-01 5.64863423e-01 -6.11328054e-01 | -6.92212024e-01 5.64863423e-01 -6.11328054e-01 46 3.16955473e+00 2.82998740e+00 -1.75469002e+00 | 3.16955473e+00 2.82998740e+00 -1.75469002e+00 47 -2.09835160e+00 2.38748620e-01 1.40370464e+00 | -2.09835160e+00 2.38748620e-01 1.40370464e+00 48 1.09607707e-01 -5.45054842e-02 2.64012048e-01 | 1.09607707e-01 -5.45054842e-02 2.64012048e-01 49 2.47025086e+00 -4.70926230e-01 -1.55751349e+00 | 2.47025086e+00 -4.70926230e-01 -1.55751349e+00 50 2.28147985e+00 -2.16769701e+00 2.47397627e+00 | 2.28147985e+00 -2.16769701e+00 2.47397627e+00 51 9.77990679e-01 4.04207172e-01 2.29340111e+00 | 9.77990679e-01 4.04207172e-01 2.29340111e+00 52 -1.76611114e-01 -8.78063821e-01 -3.90249793e-01 | -1.76611114e-01 -8.78063821e-01 -3.90249793e-01 53 8.52262365e-01 3.22835404e+00 9.15089491e-01 | 8.52262365e-01 3.22835404e+00 9.15089491e-01 54 -1.96009392e+00 3.00832708e-02 -5.68956642e-01 | -1.96009392e+00 3.00832708e-02 -5.68956642e-01 55 2.01522911e+00 -3.70853057e-02 2.22779001e-01 | 2.01522911e+00 -3.70853057e-02 2.22779001e-01 56 2.66569516e+00 2.36906160e+00 1.27146615e+00 | 2.66569516e+00 2.36906160e+00 1.27146615e+00 57 3.21066532e+00 -2.56004125e+00 -2.67102572e+00 | 3.21066532e+00 -2.56004125e+00 -2.67102572e+00 58 5.00104625e-01 -1.68333529e+00 1.66439220e-01 | 5.00104625e-01 -1.68333529e+00 1.66439220e-01 59 -8.48624748e-01 -8.20456085e-01 -1.24322950e-01 | -8.48624748e-01 -8.20456085e-01 -1.24322950e-01 60 2.09539593e+00 6.25928203e-01 -1.87556856e+00 | 2.09539593e+00 6.25928203e-01 -1.87556856e+00 61 -9.62862318e-01 -1.92449943e-02 -6.64819020e-01 | -9.62862318e-01 -1.92449943e-02 -6.64819020e-01 62 -3.69226537e+00 1.19294408e+00 6.65098047e-01 | -3.69226537e+00 1.19294408e+00 6.65098047e-01 63 7.38768793e-01 5.10297820e-01 1.11821874e-01 | 7.38768793e-01 5.10297820e-01 1.11821874e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Ag H Pd (Configuration in file "config-AgHPd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [24, 60, 31, 13, 55, 8, 47, 18, 5, 41, 16, 22, 45, 3, 58, 50, 10, 28, 7, 54, 37, 52, 11, 44, 0, 30, 57, 32, 17, 59, 25, 2, 27, 49, 34, 61, 42, 20, 53, 63, 46, 9, 36, 56, 23, 12, 40, 6, 62, 33, 15, 51, 21, 38, 19, 4, 43, 26, 14, 29, 1, 35, 48, 39] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -63.5034320769 V(r_1,...,r_N) = -63.5034320769 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.83418291e+00 -1.82171075e+00 -3.79717966e+00 | -3.83418291e+00 -1.82171075e+00 -3.79717966e+00 1 4.52429944e+00 8.74537109e-01 9.23621910e-01 | 4.52429944e+00 8.74537109e-01 9.23621910e-01 2 -3.12855199e+00 -2.22802746e+00 -1.87182054e-01 | -3.12855199e+00 -2.22802746e+00 -1.87182054e-01 3 2.76001103e+00 1.07999455e+00 1.52305205e+00 | 2.76001103e+00 1.07999455e+00 1.52305205e+00 4 6.97962147e-02 7.39005905e-01 6.29241020e-01 | 6.97962147e-02 7.39005905e-01 6.29241020e-01 5 2.36434410e+00 -4.07236911e+00 -3.36624730e-01 | 2.36434410e+00 -4.07236911e+00 -3.36624730e-01 6 5.72277146e-01 1.81356094e+00 3.63291917e+00 | 5.72277146e-01 1.81356094e+00 3.63291917e+00 7 -1.02976436e+01 -4.82742766e+00 1.01634049e+01 | -1.02976436e+01 -4.82742766e+00 1.01634049e+01 8 -4.42048253e+00 -1.47307925e+00 -4.11454053e+00 | -4.42048253e+00 -1.47307925e+00 -4.11454053e+00 9 1.61649917e+00 2.77646769e+00 3.99281646e+00 | 1.61649917e+00 2.77646769e+00 3.99281646e+00 10 4.08821170e-01 2.19669777e+00 -1.11120585e+00 | 4.08821170e-01 2.19669777e+00 -1.11120585e+00 11 -1.59841947e+00 8.55919524e-01 8.95180479e-01 | -1.59841947e+00 8.55919524e-01 8.95180479e-01 12 2.73179075e+00 -2.03874130e+00 2.29829227e+00 | 2.73179075e+00 -2.03874130e+00 2.29829227e+00 13 -7.10996642e-02 -2.15692715e-01 -5.66998956e-03 | -7.10996642e-02 -2.15692715e-01 -5.66998956e-03 14 -1.16743902e+00 9.69997844e-01 2.45017633e-01 | -1.16743902e+00 9.69997844e-01 2.45017633e-01 15 3.41303146e+00 -1.33095463e+00 -2.40547228e+00 | 3.41303146e+00 -1.33095463e+00 -2.40547228e+00 16 4.46650901e-01 -3.30024485e-02 5.62830560e-01 | 4.46650901e-01 -3.30024485e-02 5.62830560e-01 17 -1.08949721e-02 3.85303219e-01 4.75130371e-01 | -1.08949721e-02 3.85303219e-01 4.75130371e-01 18 -8.01840197e-02 -1.84333630e+00 -1.30469100e+00 | -8.01840197e-02 -1.84333630e+00 -1.30469100e+00 19 -8.50558036e-01 7.46729859e-01 2.12122924e+00 | -8.50558036e-01 7.46729859e-01 2.12122924e+00 20 9.60778111e+00 7.53520965e+00 -1.32278549e+01 | 9.60778111e+00 7.53520965e+00 -1.32278549e+01 21 -3.28887570e+00 -1.33215185e+00 -1.04589087e+00 | -3.28887570e+00 -1.33215185e+00 -1.04589087e+00 22 1.83399054e+00 -4.68902203e-01 1.37808616e-01 | 1.83399054e+00 -4.68902203e-01 1.37808616e-01 23 -1.10784266e+00 4.41929139e+00 -6.94230310e+00 | -1.10784266e+00 4.41929139e+00 -6.94230310e+00 24 7.68811209e-02 -2.88993022e-02 -1.34158914e-01 | 7.68811209e-02 -2.88993022e-02 -1.34158914e-01 25 -1.82685826e+00 -1.61837401e+00 4.88260274e+00 | -1.82685826e+00 -1.61837401e+00 4.88260274e+00 26 2.50000193e+00 9.62573865e-01 -3.44153726e+00 | 2.50000193e+00 9.62573865e-01 -3.44153726e+00 27 -3.15742603e-01 -5.13165462e-01 7.50657010e-01 | -3.15742603e-01 -5.13165462e-01 7.50657010e-01 28 -6.67271131e-01 -4.24888977e-01 -8.34293919e-01 | -6.67271131e-01 -4.24888977e-01 -8.34293919e-01 29 3.96231276e-01 -1.21821855e+00 -9.93896655e-01 | 3.96231276e-01 -1.21821855e+00 -9.93896655e-01 30 6.29917810e-01 4.07540404e+00 -1.49519678e+00 | 6.29917810e-01 4.07540404e+00 -1.49519678e+00 31 -5.85072982e+00 4.78227567e+00 -2.88166684e+00 | -5.85072982e+00 4.78227567e+00 -2.88166684e+00 32 7.89745190e-01 8.33232579e-01 -3.14996360e-01 | 7.89745190e-01 8.33232579e-01 -3.14996360e-01 33 1.08844013e+00 -4.37957319e-01 -1.70964058e+00 | 1.08844013e+00 -4.37957319e-01 -1.70964058e+00 34 -2.50313945e-01 -2.59464105e+00 9.76127693e-01 | -2.50313945e-01 -2.59464105e+00 9.76127693e-01 35 -6.27742352e+00 -1.07129582e+01 7.66215712e+00 | -6.27742352e+00 -1.07129582e+01 7.66215712e+00 36 5.29380487e-01 3.01937076e-01 -4.25424228e-02 | 5.29380487e-01 3.01937076e-01 -4.25424228e-02 37 1.29656581e-01 1.49283077e-01 -1.19851332e+00 | 1.29656581e-01 1.49283077e-01 -1.19851332e+00 38 -4.17123666e+00 -3.15924860e+00 -1.21214062e+00 | -4.17123666e+00 -3.15924860e+00 -1.21214062e+00 39 5.66766583e-01 1.00078146e+00 5.98293626e+00 | 5.66766583e-01 1.00078146e+00 5.98293626e+00 40 -8.61380200e-02 1.34957695e+00 6.94011901e-01 | -8.61380200e-02 1.34957695e+00 6.94011901e-01 41 -1.40403616e-02 8.93768429e-01 -2.66912563e-01 | -1.40403616e-02 8.93768429e-01 -2.66912563e-01 42 -9.80024563e-01 8.63445627e-01 7.23393412e-02 | -9.80024563e-01 8.63445627e-01 7.23393412e-02 43 -1.30782325e+00 -2.20971449e-01 -7.23745881e-02 | -1.30782325e+00 -2.20971449e-01 -7.23745881e-02 44 -2.82533448e-01 9.43035850e-01 2.42367845e-01 | -2.82533448e-01 9.43035850e-01 2.42367845e-01 45 -7.73063471e-01 1.38055908e-01 -1.23260682e+00 | -7.73063471e-01 1.38055908e-01 -1.23260682e+00 46 1.04974234e-01 -9.09892191e-01 -1.13690160e+00 | 1.04974234e-01 -9.09892191e-01 -1.13690160e+00 47 4.45961251e-01 1.90478325e-01 -3.82683076e-01 | 4.45961251e-01 1.90478325e-01 -3.82683076e-01 48 -3.37080875e+00 2.24800187e+00 7.82183411e-01 | -3.37080875e+00 2.24800187e+00 7.82183411e-01 49 2.45762199e-01 2.06446058e-01 7.57921213e-03 | 2.45762199e-01 2.06446058e-01 7.57921213e-03 50 1.73112335e+00 -6.28891252e+00 6.74687727e+00 | 1.73112335e+00 -6.28891252e+00 6.74687727e+00 51 -1.46968228e+00 1.36433205e+00 -3.19495985e+00 | -1.46968228e+00 1.36433205e+00 -3.19495985e+00 52 2.96869236e+00 5.19536998e+00 -4.55868786e+00 | 2.96869236e+00 5.19536998e+00 -4.55868786e+00 53 -4.69842149e-01 -6.05358727e-01 -9.83283575e-01 | -4.69842149e-01 -6.05358727e-01 -9.83283575e-01 54 8.60680711e-01 -4.66657294e-01 -9.16335321e-02 | 8.60680711e-01 -4.66657294e-01 -9.16335321e-02 55 -5.74208423e-02 -3.75367061e-01 -6.16446487e-01 | -5.74208423e-02 -3.75367061e-01 -6.16446487e-01 56 5.85496233e+00 3.47788289e+00 -2.30352782e+00 | 5.85496233e+00 3.47788289e+00 -2.30352782e+00 57 3.14041897e+00 5.70200386e+00 2.87802834e+00 | 3.14041897e+00 5.70200386e+00 2.87802834e+00 58 3.08019750e+00 -1.03377374e+01 -2.42729311e+00 | 3.08019750e+00 -1.03377374e+01 -2.42729311e+00 59 1.36812261e+00 5.65880324e+00 5.94775273e+00 | 1.36812261e+00 5.65880324e+00 5.94775273e+00 60 -7.58905314e-01 -6.07186682e-01 -7.99214017e-01 | -7.58905314e-01 -6.07186682e-01 -7.99214017e-01 61 -4.46713103e-01 5.46249372e-01 -9.76392105e-02 | -4.46713103e-01 5.46249372e-01 -9.76392105e-02 62 2.00794062e+00 -2.40876216e+00 2.37288759e+00 | 2.00794062e+00 -2.40876216e+00 2.37288759e+00 63 3.67595803e-01 -6.61060992e-01 -6.97690426e-01 | 3.67595803e-01 -6.61060992e-01 -6.97690426e-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.