Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2022-08-03 17:29:02) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000 Supported species : H He Pd random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [49, 41, 15, 24, 14, 6, 5, 19, 58, 23, 13, 17, 33, 10, 4, 2, 50, 11, 62, 7, 34, 54, 29, 9, 3, 57, 45, 48, 35, 22, 36, 32, 31, 12, 20, 28, 30, 53, 39, 38, 55, 1, 59, 46, 47, 26, 43, 44, 27, 0, 16, 63, 61, 37, 21, 40, 60, 25, 8, 42, 56, 52, 18, 51] 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)) = 643.7099025738537 V(r_1,...,r_N) = 643.7099025738535 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 -5.47692285e-01 -3.11761195e-01 -4.99866745e-01 | -5.47692285e-01 -3.11761195e-01 -4.99866745e-01 1 -2.35353441e+00 -6.74652766e+00 5.18273335e+00 | -2.35353441e+00 -6.74652766e+00 5.18273335e+00 2 -2.85758411e-01 2.84898377e+00 -8.27445202e+00 | -2.85758411e-01 2.84898377e+00 -8.27445202e+00 3 2.71618668e+00 4.60380678e+00 3.88974712e+00 | 2.71618668e+00 4.60380678e+00 3.88974712e+00 4 2.41876440e-01 4.16563456e-01 8.85785079e-02 | 2.41876440e-01 4.16563456e-01 8.85785079e-02 5 -8.96128421e-02 1.85550345e-01 -1.40894537e-01 | -8.96128421e-02 1.85550345e-01 -1.40894537e-01 6 2.54298776e-01 -8.76567079e-02 -2.05848479e-01 | 2.54298776e-01 -8.76567079e-02 -2.05848479e-01 7 -8.56374287e+00 2.12544543e+01 -1.19332951e+01 | -8.56374287e+00 2.12544543e+01 -1.19332951e+01 8 -7.02299759e-01 1.35571890e-01 -4.15154203e-01 | -7.02299759e-01 1.35571890e-01 -4.15154203e-01 9 -1.18382501e+00 9.92127001e-01 -9.72659239e-01 | -1.18382501e+00 9.92127001e-01 -9.72659239e-01 10 -1.50311927e-01 7.58999876e-02 3.45144795e-01 | -1.50311927e-01 7.58999876e-02 3.45144795e-01 11 1.06156142e+00 -2.06834600e+00 -1.70994733e+00 | 1.06156142e+00 -2.06834600e+00 -1.70994733e+00 12 -1.57469273e+01 -8.45329599e+00 -6.73127636e+00 | -1.57469273e+01 -8.45329599e+00 -6.73127636e+00 13 2.19280428e+01 3.61193387e+00 2.49312672e+00 | 2.19280428e+01 3.61193387e+00 2.49312672e+00 14 -3.80774305e+00 -7.44466270e-01 -5.04271477e+00 | -3.80774305e+00 -7.44466270e-01 -5.04271477e+00 15 5.76765215e+00 -3.35792012e-01 3.65558453e+00 | 5.76765215e+00 -3.35792012e-01 3.65558453e+00 16 -3.63147290e+00 -4.09596637e+00 -3.28844834e+00 | -3.63147290e+00 -4.09596637e+00 -3.28844834e+00 17 4.39456411e+00 3.71220604e+00 3.90366553e+00 | 4.39456411e+00 3.71220604e+00 3.90366553e+00 18 2.08828316e-02 -2.61109864e-01 3.79835028e-01 | 2.08828316e-02 -2.61109864e-01 3.79835028e-01 19 -1.34283713e+01 7.84964526e+00 -8.85397020e+00 | -1.34283713e+01 7.84964526e+00 -8.85397020e+00 20 -4.20801517e+00 -2.79083677e+00 -2.78582596e+00 | -4.20801517e+00 -2.79083677e+00 -2.78582596e+00 21 5.06239473e+00 3.44511231e+00 2.56147695e+00 | 5.06239473e+00 3.44511231e+00 2.56147695e+00 22 7.44267428e-02 -1.20832905e+00 -8.86784201e-01 | 7.44267428e-02 -1.20832905e+00 -8.86784201e-01 23 5.78480615e-01 7.96664862e-01 1.03882297e+00 | 5.78480615e-01 7.96664862e-01 1.03882297e+00 24 -1.42020074e+00 -3.04577766e-01 -8.98800269e-01 | -1.42020074e+00 -3.04577766e-01 -8.98800269e-01 25 -2.49744627e+00 4.45766658e+00 -1.51544240e+00 | -2.49744627e+00 4.45766658e+00 -1.51544240e+00 26 -1.79086665e-01 -3.48933974e-01 4.71277359e-01 | -1.79086665e-01 -3.48933974e-01 4.71277359e-01 27 -4.24365887e-01 -4.16524688e-01 1.82871056e-01 | -4.24365887e-01 -4.16524688e-01 1.82871056e-01 28 8.67962967e-01 -2.70379422e+00 4.51418155e+00 | 8.67962967e-01 -2.70379422e+00 4.51418155e+00 29 4.65435751e-01 7.59640066e-01 9.01256323e-01 | 4.65435751e-01 7.59640066e-01 9.01256323e-01 30 1.34126916e+01 -8.60439436e+00 8.89339194e+00 | 1.34126916e+01 -8.60439436e+00 8.89339194e+00 31 -6.95701425e+00 8.69842348e-01 -3.86458180e+00 | -6.95701425e+00 8.69842348e-01 -3.86458180e+00 32 -1.40857591e+01 -1.21945793e+01 -8.98443691e+00 | -1.40857591e+01 -1.21945793e+01 -8.98443691e+00 33 1.42774783e+01 1.29824439e+01 8.62433166e+00 | 1.42774783e+01 1.29824439e+01 8.62433166e+00 34 9.12134661e+00 -2.14413547e+01 1.22774768e+01 | 9.12134661e+00 -2.14413547e+01 1.22774768e+01 35 -2.62419302e+00 -2.20268839e+00 3.04083242e+00 | -2.62419302e+00 -2.20268839e+00 3.04083242e+00 36 5.03606214e-01 2.28348506e-01 8.31341157e-02 | 5.03606214e-01 2.28348506e-01 8.31341157e-02 37 -2.26744015e+00 -3.21434399e+00 1.88022517e+00 | -2.26744015e+00 -3.21434399e+00 1.88022517e+00 38 -1.30947295e+01 -9.05520677e+00 -1.29409914e+01 | -1.30947295e+01 -9.05520677e+00 -1.29409914e+01 39 9.08317073e+00 5.09579328e+00 1.49116011e+01 | 9.08317073e+00 5.09579328e+00 1.49116011e+01 40 -5.05300622e-01 6.41215044e-02 8.50136421e-02 | -5.05300622e-01 6.41215044e-02 8.50136421e-02 41 -6.08074592e+00 1.12322118e+01 -5.65268796e+00 | -6.08074592e+00 1.12322118e+01 -5.65268796e+00 42 -5.82216889e+00 4.77608263e+00 6.02838307e+00 | -5.82216889e+00 4.77608263e+00 6.02838307e+00 43 -1.91167113e-01 3.26738096e-01 2.11676757e-01 | -1.91167113e-01 3.26738096e-01 2.11676757e-01 44 6.45207767e+00 -1.04262630e+01 5.53030326e+00 | 6.45207767e+00 -1.04262630e+01 5.53030326e+00 45 -2.36442727e-01 8.19881966e-02 -2.18396161e-01 | -2.36442727e-01 8.19881966e-02 -2.18396161e-01 46 2.04004422e+00 3.02501447e+00 -2.68167687e+00 | 2.04004422e+00 3.02501447e+00 -2.68167687e+00 47 5.02259052e-02 6.41862611e-01 -3.04521320e-01 | 5.02259052e-02 6.41862611e-01 -3.04521320e-01 48 2.20746226e-01 1.03251056e-02 2.41337756e-01 | 2.20746226e-01 1.03251056e-02 2.41337756e-01 49 -1.42669644e-01 -3.09897655e-01 2.34001412e-01 | -1.42669644e-01 -3.09897655e-01 2.34001412e-01 50 -1.86071889e+00 -3.74607772e+00 -3.80796192e+00 | -1.86071889e+00 -3.74607772e+00 -3.80796192e+00 51 2.56951658e+00 2.97334866e+00 3.29189101e+00 | 2.56951658e+00 2.97334866e+00 3.29189101e+00 52 4.71478626e+00 4.18512952e+00 -3.10031091e+00 | 4.71478626e+00 4.18512952e+00 -3.10031091e+00 53 -9.85076155e-02 -1.98459319e-01 -1.93759782e-01 | -9.85076155e-02 -1.98459319e-01 -1.93759782e-01 54 -2.31693239e+00 -1.07117435e+00 -1.13818662e+00 | -2.31693239e+00 -1.07117435e+00 -1.13818662e+00 55 2.64037002e+00 7.02646082e-01 6.69463674e-01 | 2.64037002e+00 7.02646082e-01 6.69463674e-01 56 1.20038090e+00 3.39656389e+00 -1.30971535e+00 | 1.20038090e+00 3.39656389e+00 -1.30971535e+00 57 5.78701023e+00 -1.04444405e+01 -1.20658908e+01 | 5.78701023e+00 -1.04444405e+01 -1.20658908e+01 58 6.66822259e+00 -1.63940386e+00 4.07142391e+00 | 6.66822259e+00 -1.63940386e+00 4.07142391e+00 59 -2.44819977e-01 -2.60890436e-01 1.05751849e-01 | -2.44819977e-01 -2.60890436e-01 1.05751849e-01 60 -9.59187645e+00 -1.37656297e+01 -1.20196573e+01 | -9.59187645e+00 -1.37656297e+01 -1.20196573e+01 61 8.88047896e+00 1.38192137e+01 1.15035005e+01 | 8.88047896e+00 1.38192137e+01 1.15035005e+01 62 -5.95942489e+00 9.38466156e+00 1.07356437e+01 | -5.95942489e+00 9.38466156e+00 1.07356437e+01 63 2.44399051e-01 5.10560170e-01 4.10469562e-01 | 2.44399051e-01 5.10560170e-01 4.10469562e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [50, 31, 45, 26, 43, 60, 56, 58, 24, 39, 21, 12, 11, 16, 61, 46, 13, 53, 47, 33, 34, 10, 40, 59, 8, 30, 3, 51, 32, 49, 25, 1, 28, 19, 20, 48, 63, 41, 42, 9, 22, 37, 38, 4, 62, 2, 15, 18, 35, 29, 0, 27, 55, 17, 57, 52, 6, 54, 7, 23, 5, 14, 44, 36] 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)) = 54.93128134758663 V(r_1,...,r_N) = 54.93128134758664 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 -7.66077751e+00 -7.47367044e+00 -7.52527146e+00 | -7.66077751e+00 -7.47367044e+00 -7.52527146e+00 1 3.98156764e+00 4.73512946e+00 3.65602978e-01 | 3.98156764e+00 4.73512946e+00 3.65602978e-01 2 -2.30800505e+00 -1.95267703e+00 -8.09269398e+00 | -2.30800505e+00 -1.95267703e+00 -8.09269398e+00 3 -2.18750371e+00 2.60684347e+00 2.56140888e+00 | -2.18750371e+00 2.60684347e+00 2.56140888e+00 4 1.53268797e+00 -8.46490459e+00 1.84510989e+00 | 1.53268797e+00 -8.46490459e+00 1.84510989e+00 5 8.65675950e-01 -3.77422841e+00 7.21424830e-01 | 8.65675950e-01 -3.77422841e+00 7.21424830e-01 6 -8.96331088e+00 -3.22943316e-02 3.26174598e-01 | -8.96331088e+00 -3.22943316e-02 3.26174598e-01 7 1.24027718e+00 8.34897507e-02 -3.42605287e+00 | 1.24027718e+00 8.34897507e-02 -3.42605287e+00 8 -2.79025803e+00 -3.27408413e+00 -3.63403689e+00 | -2.79025803e+00 -3.27408413e+00 -3.63403689e+00 9 3.67013747e+00 7.55850223e-01 -5.57960327e+00 | 3.67013747e+00 7.55850223e-01 -5.57960327e+00 10 -7.04219079e-01 1.19113018e+00 -1.14524934e+00 | -7.04219079e-01 1.19113018e+00 -1.14524934e+00 11 2.56236076e+00 -2.67369577e+00 2.22332373e-01 | 2.56236076e+00 -2.67369577e+00 2.22332373e-01 12 1.59606344e+00 -6.88623921e+00 2.36521867e+00 | 1.59606344e+00 -6.88623921e+00 2.36521867e+00 13 4.67266214e+00 1.58625417e+00 -1.31257321e+00 | 4.67266214e+00 1.58625417e+00 -1.31257321e+00 14 1.07202757e+00 2.78044610e+00 2.49647400e+00 | 1.07202757e+00 2.78044610e+00 2.49647400e+00 15 -5.28603154e-01 1.87561467e+00 -5.33714031e+00 | -5.28603154e-01 1.87561467e+00 -5.33714031e+00 16 -3.85547631e+00 -3.21475870e+00 -4.21136188e+00 | -3.85547631e+00 -3.21475870e+00 -4.21136188e+00 17 2.99208085e+00 5.05836320e+00 -2.90989333e+00 | 2.99208085e+00 5.05836320e+00 -2.90989333e+00 18 -2.59934272e+00 -4.57345145e+00 -1.83333751e+00 | -2.59934272e+00 -4.57345145e+00 -1.83333751e+00 19 1.55745409e+00 2.45152957e+00 5.21509739e+00 | 1.55745409e+00 2.45152957e+00 5.21509739e+00 20 -1.08306685e+00 -2.84937933e+00 -2.08467549e+00 | -1.08306685e+00 -2.84937933e+00 -2.08467549e+00 21 -1.37623978e+00 4.45239026e+00 -9.24314360e-01 | -1.37623978e+00 4.45239026e+00 -9.24314360e-01 22 -3.46115691e+00 6.18244710e-01 2.30483829e+00 | -3.46115691e+00 6.18244710e-01 2.30483829e+00 23 3.20530089e+00 8.30478804e-01 -7.22447160e-01 | 3.20530089e+00 8.30478804e-01 -7.22447160e-01 24 2.71000070e+00 2.59249190e+00 -8.97255489e+00 | 2.71000070e+00 2.59249190e+00 -8.97255489e+00 25 -1.40672204e+00 1.77739244e-01 -4.37789025e+00 | -1.40672204e+00 1.77739244e-01 -4.37789025e+00 26 8.25625208e-01 6.34215548e-01 -2.71228423e+00 | 8.25625208e-01 6.34215548e-01 -2.71228423e+00 27 1.23418618e+00 1.27955374e+00 1.17201654e+00 | 1.23418618e+00 1.27955374e+00 1.17201654e+00 28 -1.80343981e-01 -4.94663313e+00 -6.57269202e-01 | -1.80343981e-01 -4.94663313e+00 -6.57269202e-01 29 8.55553803e+00 1.94342327e+00 2.24207254e+00 | 8.55553803e+00 1.94342327e+00 2.24207254e+00 30 -3.20390711e+00 5.51642761e+00 -2.34683988e+00 | -3.20390711e+00 5.51642761e+00 -2.34683988e+00 31 -4.27264497e+00 1.06453243e+01 -4.77306150e+00 | -4.27264497e+00 1.06453243e+01 -4.77306150e+00 32 -3.88555864e+00 -3.88275039e+00 -3.31698929e+00 | -3.88555864e+00 -3.88275039e+00 -3.31698929e+00 33 -1.27503962e+00 2.89225991e+00 2.60807212e+00 | -1.27503962e+00 2.89225991e+00 2.60807212e+00 34 -1.77958570e+00 -1.78648552e+00 2.50618162e+00 | -1.77958570e+00 -1.78648552e+00 2.50618162e+00 35 5.23004030e+00 -2.11905469e+00 1.50630158e+00 | 5.23004030e+00 -2.11905469e+00 1.50630158e+00 36 3.52570605e+00 -2.38421532e+00 1.64867862e+00 | 3.52570605e+00 -2.38421532e+00 1.64867862e+00 37 -5.82498285e+00 -2.62050272e+00 4.50079849e+00 | -5.82498285e+00 -2.62050272e+00 4.50079849e+00 38 -5.52632571e+00 -4.44974880e+00 -5.85379877e+00 | -5.52632571e+00 -4.44974880e+00 -5.85379877e+00 39 5.10087886e+00 2.97510394e+00 7.42041317e+00 | 5.10087886e+00 2.97510394e+00 7.42041317e+00 40 -2.68105095e+00 -9.27000833e+00 -1.71212483e+00 | -2.68105095e+00 -9.27000833e+00 -1.71212483e+00 41 3.04820748e+00 -3.41307116e-01 2.88315022e+00 | 3.04820748e+00 -3.41307116e-01 2.88315022e+00 42 4.63023807e+00 -2.73479665e+00 2.70406633e+00 | 4.63023807e+00 -2.73479665e+00 2.70406633e+00 43 9.58027443e+00 -3.73253236e+00 -3.35085784e+00 | 9.58027443e+00 -3.73253236e+00 -3.35085784e+00 44 -2.04891372e+00 -2.72831468e+00 -1.66855266e+00 | -2.04891372e+00 -2.72831468e+00 -1.66855266e+00 45 2.69253576e+00 2.56268833e+00 2.66808825e+00 | 2.69253576e+00 2.56268833e+00 2.66808825e+00 46 -3.98106365e-01 1.72898076e+00 -3.13712578e+00 | -3.98106365e-01 1.72898076e+00 -3.13712578e+00 47 1.11810427e+00 3.23288891e-01 7.42567493e+00 | 1.11810427e+00 3.23288891e-01 7.42567493e+00 48 -1.11579832e+01 1.67567967e+00 1.28541114e+00 | -1.11579832e+01 1.67567967e+00 1.28541114e+00 49 -5.65059174e+00 4.31690402e+00 4.90066931e+00 | -5.65059174e+00 4.31690402e+00 4.90066931e+00 50 -2.26665899e+00 4.41633606e+00 -3.86644000e+00 | -2.26665899e+00 4.41633606e+00 -3.86644000e+00 51 -1.65838921e+00 9.10156379e+00 -1.42950332e+00 | -1.65838921e+00 9.10156379e+00 -1.42950332e+00 52 -2.50470167e+00 2.96612196e-02 4.89466244e+00 | -2.50470167e+00 2.96612196e-02 4.89466244e+00 53 -6.07595005e-03 5.16183575e-02 7.01618831e+00 | -6.07595005e-03 5.16183575e-02 7.01618831e+00 54 -3.41094549e+00 -6.21861969e+00 -6.27536863e+00 | -3.41094549e+00 -6.21861969e+00 -6.27536863e+00 55 5.08621764e+00 5.06653202e+00 5.01008581e+00 | 5.08621764e+00 5.06653202e+00 5.01008581e+00 56 -4.55938548e-01 -3.96864597e+00 1.18728421e+00 | -4.55938548e-01 -3.96864597e+00 1.18728421e+00 57 3.84771837e+00 1.29396616e+00 -8.20428796e-02 | 3.84771837e+00 1.29396616e+00 -8.20428796e-02 58 3.75365984e+00 -4.66900170e+00 3.81962894e+00 | 3.75365984e+00 -4.66900170e+00 3.81962894e+00 59 3.40000060e+00 3.10453325e+00 3.32547518e+00 | 3.40000060e+00 3.10453325e+00 3.32547518e+00 60 -3.15030679e+00 1.46006904e+00 2.92515901e+00 | -3.15030679e+00 1.46006904e+00 2.92515901e+00 61 3.92870925e+00 4.13320462e+00 4.08227669e+00 | 3.92870925e+00 4.13320462e+00 4.08227669e+00 62 -1.34766982e+00 -2.15737273e-01 2.62027794e+00 | -1.34766982e+00 -2.15737273e-01 2.62027794e+00 63 4.39446607e+00 4.29040752e+00 4.49503975e+00 | 4.39446607e+00 4.29040752e+00 4.49503975e+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 = [36, 20, 33, 37, 43, 22, 7, 6, 48, 26, 58, 31, 60, 24, 55, 34, 39, 29, 44, 50, 1, 23, 5, 21, 13, 56, 9, 61, 54, 17, 62, 11, 35, 2, 15, 32, 0, 3, 53, 16, 47, 52, 59, 4, 18, 63, 49, 40, 8, 46, 19, 57, 41, 38, 28, 14, 25, 51, 10, 42, 12, 27, 30, 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)) = 696.2094267827997 V(r_1,...,r_N) = 696.2094267827995 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 -5.12915566e-01 -4.40805145e-01 1.45680892e-03 | -5.12915566e-01 -4.40805145e-01 1.45680892e-03 1 -3.83776280e+00 3.22717574e-01 3.65713327e-01 | -3.83776280e+00 3.22717574e-01 3.65713327e-01 2 3.87646062e+00 1.71127036e+00 -2.41722827e+00 | 3.87646062e+00 1.71127036e+00 -2.41722827e+00 3 2.37473493e-01 -1.10162392e+00 -5.30054071e-01 | 2.37473493e-01 -1.10162392e+00 -5.30054071e-01 4 -8.35085147e-01 -3.67300156e+00 -1.25665185e-01 | -8.35085147e-01 -3.67300156e+00 -1.25665185e-01 5 9.07583446e-01 -1.00525853e+00 3.51385549e+00 | 9.07583446e-01 -1.00525853e+00 3.51385549e+00 6 -3.03385879e+00 -1.37642898e+00 -1.38864413e-01 | -3.03385879e+00 -1.37642898e+00 -1.38864413e-01 7 1.26642602e+00 1.92158776e+00 -9.92972391e-01 | 1.26642602e+00 1.92158776e+00 -9.92972391e-01 8 -8.51590772e-01 -7.75801704e-01 -1.85745002e-03 | -8.51590772e-01 -7.75801704e-01 -1.85745002e-03 9 -2.96966834e+00 -1.25461914e+00 3.51449110e+00 | -2.96966834e+00 -1.25461914e+00 3.51449110e+00 10 2.41783395e+00 2.61666746e+00 -2.87252710e+00 | 2.41783395e+00 2.61666746e+00 -2.87252710e+00 11 3.70723253e+00 -8.08854952e-01 -3.06760856e+00 | 3.70723253e+00 -8.08854952e-01 -3.06760856e+00 12 -1.44031958e+00 -2.89737988e+00 -2.71319876e+00 | -1.44031958e+00 -2.89737988e+00 -2.71319876e+00 13 1.12375357e+00 2.32162906e+00 1.68201753e+00 | 1.12375357e+00 2.32162906e+00 1.68201753e+00 14 7.32768353e-01 3.13322302e+00 -1.66920468e+00 | 7.32768353e-01 3.13322302e+00 -1.66920468e+00 15 -3.48756669e+00 1.50297247e-01 2.25551227e+00 | -3.48756669e+00 1.50297247e-01 2.25551227e+00 16 4.10089273e-01 -6.72392196e-01 2.99590255e-01 | 4.10089273e-01 -6.72392196e-01 2.99590255e-01 17 1.20138183e+00 -1.05881734e+00 -9.65899387e-01 | 1.20138183e+00 -1.05881734e+00 -9.65899387e-01 18 8.29103087e-01 -2.70153248e-01 -2.98073914e-01 | 8.29103087e-01 -2.70153248e-01 -2.98073914e-01 19 -3.42325025e+00 2.44946628e+00 -6.38991994e-01 | -3.42325025e+00 2.44946628e+00 -6.38991994e-01 20 -2.53172729e+00 1.61416429e-01 -9.23444968e-01 | -2.53172729e+00 1.61416429e-01 -9.23444968e-01 21 2.25844589e+00 2.90044800e+00 2.58791254e-01 | 2.25844589e+00 2.90044800e+00 2.58791254e-01 22 -3.33619130e+00 -4.03668341e-01 1.47137337e+00 | -3.33619130e+00 -4.03668341e-01 1.47137337e+00 23 1.29777149e+00 3.19756248e+00 -1.82067392e+00 | 1.29777149e+00 3.19756248e+00 -1.82067392e+00 24 -9.61348826e-01 -8.43256914e-01 -1.59000233e+00 | -9.61348826e-01 -8.43256914e-01 -1.59000233e+00 25 7.61058075e-01 -1.71368396e+00 1.80676906e+00 | 7.61058075e-01 -1.71368396e+00 1.80676906e+00 26 -1.62891477e+00 -2.67250999e+00 -1.57976967e+00 | -1.62891477e+00 -2.67250999e+00 -1.57976967e+00 27 2.58272029e+00 3.44279742e+00 1.75390981e+00 | 2.58272029e+00 3.44279742e+00 1.75390981e+00 28 -2.37603769e+00 8.55287891e-01 -1.85564416e-01 | -2.37603769e+00 8.55287891e-01 -1.85564416e-01 29 2.42496674e+00 1.41611484e+00 7.53258448e-01 | 2.42496674e+00 1.41611484e+00 7.53258448e-01 30 2.72127541e+00 -2.28729452e+00 1.25955047e+00 | 2.72127541e+00 -2.28729452e+00 1.25955047e+00 31 -3.19989698e-01 2.46325319e+00 -4.63950833e-01 | -3.19989698e-01 2.46325319e+00 -4.63950833e-01 32 4.91939116e-01 4.43472761e-01 -1.90977030e-01 | 4.91939116e-01 4.43472761e-01 -1.90977030e-01 33 -1.27580564e+00 6.66925633e-01 -3.30759793e+00 | -1.27580564e+00 6.66925633e-01 -3.30759793e+00 34 7.74650914e-01 -1.00439545e+00 2.10121000e+00 | 7.74650914e-01 -1.00439545e+00 2.10121000e+00 35 -9.65585213e-01 -6.18957076e-01 -2.79213655e-01 | -9.65585213e-01 -6.18957076e-01 -2.79213655e-01 36 3.70172889e+00 -3.35030242e+00 -8.56894315e-01 | 3.70172889e+00 -3.35030242e+00 -8.56894315e-01 37 6.57027180e-01 7.12510519e-01 1.85897018e+00 | 6.57027180e-01 7.12510519e-01 1.85897018e+00 38 -2.87655895e+00 1.20556599e+00 1.83926368e+00 | -2.87655895e+00 1.20556599e+00 1.83926368e+00 39 -2.34191943e+00 -5.09844227e-01 2.90876886e+00 | -2.34191943e+00 -5.09844227e-01 2.90876886e+00 40 -7.39725384e-01 -9.66119524e-01 -1.05029132e+00 | -7.39725384e-01 -9.66119524e-01 -1.05029132e+00 41 1.51546065e+00 -9.60053679e-01 -1.70521596e+00 | 1.51546065e+00 -9.60053679e-01 -1.70521596e+00 42 2.50813891e-01 -1.10962512e+00 -7.03993411e-01 | 2.50813891e-01 -1.10962512e+00 -7.03993411e-01 43 2.13166572e+00 1.93827173e+00 1.62310339e+00 | 2.13166572e+00 1.93827173e+00 1.62310339e+00 44 -2.91434189e+00 -3.72955704e+00 -2.40918353e+00 | -2.91434189e+00 -3.72955704e+00 -2.40918353e+00 45 2.06094098e+00 4.61186445e+00 1.61578492e+00 | 2.06094098e+00 4.61186445e+00 1.61578492e+00 46 -1.94640877e+00 9.17089822e-01 3.57650746e+00 | -1.94640877e+00 9.17089822e-01 3.57650746e+00 47 -1.43648767e+00 -1.34128741e+00 1.41100175e+00 | -1.43648767e+00 -1.34128741e+00 1.41100175e+00 48 -1.00775635e+00 -9.02611938e-01 -1.52254478e+00 | -1.00775635e+00 -9.02611938e-01 -1.52254478e+00 49 -5.61874145e-01 2.90669281e+00 -1.93074953e+00 | -5.61874145e-01 2.90669281e+00 -1.93074953e+00 50 8.03822616e-01 -1.36730372e+00 2.94763956e+00 | 8.03822616e-01 -1.36730372e+00 2.94763956e+00 51 -2.01748333e+00 9.63262450e-01 -1.44296907e+00 | -2.01748333e+00 9.63262450e-01 -1.44296907e+00 52 4.86396679e+00 -3.96153640e+00 -1.62519232e+00 | 4.86396679e+00 -3.96153640e+00 -1.62519232e+00 53 1.04818763e+00 9.59204369e-01 1.38650753e+00 | 1.04818763e+00 9.59204369e-01 1.38650753e+00 54 -2.08941661e+00 -1.26961563e+00 -4.79456871e+00 | -2.08941661e+00 -1.26961563e+00 -4.79456871e+00 55 2.40943760e+00 1.34358420e+00 4.54256259e+00 | 2.40943760e+00 1.34358420e+00 4.54256259e+00 56 4.47842392e-01 4.25529951e-01 -3.03098684e-01 | 4.47842392e-01 4.25529951e-01 -3.03098684e-01 57 -2.64292292e+00 -4.76761864e-01 -2.62930638e+00 | -2.64292292e+00 -4.76761864e-01 -2.62930638e+00 58 -7.53926754e-01 -2.08695360e+00 1.27195257e+00 | -7.53926754e-01 -2.08695360e+00 1.27195257e+00 59 -4.46992451e-01 -4.48732317e-01 -1.73464651e-01 | -4.46992451e-01 -4.48732317e-01 -1.73464651e-01 60 3.17109973e+00 -2.20689242e-01 -8.29978730e-01 | 3.17109973e+00 -2.20689242e-01 -8.29978730e-01 61 8.85074832e-01 8.96691283e-01 1.28815134e+00 | 8.85074832e-01 8.96691283e-01 1.28815134e+00 62 1.50898801e-01 -1.37606550e+00 -4.13960460e-02 | 1.50898801e-01 -1.37606550e+00 -4.13960460e-02 63 1.44253124e+00 1.90155752e+00 1.48447532e+00 | 1.44253124e+00 1.90155752e+00 1.48447532e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = H He Pd (Configuration in file "config-HHePd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [46, 16, 59, 49, 62, 44, 30, 51, 48, 45, 54, 55, 35, 39, 60, 20, 1, 58, 50, 32, 15, 38, 63, 36, 42, 53, 28, 41, 26, 43, 6, 37, 19, 57, 56, 12, 23, 31, 21, 13, 40, 27, 24, 29, 5, 9, 0, 52, 8, 3, 18, 7, 47, 25, 10, 11, 34, 33, 17, 2, 14, 61, 4, 22] 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)) = 492.49848325207586 V(r_1,...,r_N) = 492.49848325207586 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 4.71382709e-03 -1.54903701e-02 -1.05646135e-02 | 4.71382709e-03 -1.54903701e-02 -1.05646135e-02 1 9.43959394e-02 -1.84349674e-01 -7.72313111e-02 | 9.43959394e-02 -1.84349674e-01 -7.72313111e-02 2 1.87113082e-01 1.62892605e-02 2.72625869e-01 | 1.87113082e-01 1.62892605e-02 2.72625869e-01 3 -1.61578157e-01 -2.91929745e-01 7.62831800e-02 | -1.61578157e-01 -2.91929745e-01 7.62831800e-02 4 -1.77780051e-01 -1.13653781e-01 -1.23842646e-01 | -1.77780051e-01 -1.13653781e-01 -1.23842646e-01 5 -7.64209803e-01 -3.79457547e-01 -2.13910288e-02 | -7.64209803e-01 -3.79457547e-01 -2.13910288e-02 6 7.61867046e-02 1.22038412e-01 1.18607262e-01 | 7.61867046e-02 1.22038412e-01 1.18607262e-01 7 -5.57037165e-01 -2.02322781e-01 6.91625070e-01 | -5.57037165e-01 -2.02322781e-01 6.91625070e-01 8 4.53291311e-03 1.88342254e-01 2.17270919e-01 | 4.53291311e-03 1.88342254e-01 2.17270919e-01 9 5.68818332e-01 3.95165951e-01 -1.85964110e+00 | 5.68818332e-01 3.95165951e-01 -1.85964110e+00 10 -3.69952169e-01 -9.64362676e-02 5.68065510e-02 | -3.69952169e-01 -9.64362676e-02 5.68065510e-02 11 7.75910665e+00 -1.13511133e+01 -6.14153816e+00 | 7.75910665e+00 -1.13511133e+01 -6.14153816e+00 12 7.93343305e-01 -1.85587849e-01 1.50098485e+00 | 7.93343305e-01 -1.85587849e-01 1.50098485e+00 13 7.68380041e-02 -1.11917899e+00 -8.06100872e-01 | 7.68380041e-02 -1.11917899e+00 -8.06100872e-01 14 -1.85428061e+00 1.59542840e-01 -9.29905902e-01 | -1.85428061e+00 1.59542840e-01 -9.29905902e-01 15 -1.54493551e+00 3.24298586e+00 2.27592279e-01 | -1.54493551e+00 3.24298586e+00 2.27592279e-01 16 -3.35379326e-02 -2.12017741e-02 -3.77150914e-01 | -3.35379326e-02 -2.12017741e-02 -3.77150914e-01 17 -6.24814910e+00 -5.09619285e+00 3.48660835e+00 | -6.24814910e+00 -5.09619285e+00 3.48660835e+00 18 5.38799044e+00 4.77798533e+00 -2.44575739e+00 | 5.38799044e+00 4.77798533e+00 -2.44575739e+00 19 3.54060041e-01 -1.29279668e-01 4.25592309e-01 | 3.54060041e-01 -1.29279668e-01 4.25592309e-01 20 -1.22104113e+00 -1.40310849e+00 -2.63093521e+00 | -1.22104113e+00 -1.40310849e+00 -2.63093521e+00 21 8.18341583e-01 8.85785474e-01 3.31915623e+00 | 8.18341583e-01 8.85785474e-01 3.31915623e+00 22 1.02644128e+00 -9.54684860e-02 -5.02866426e-01 | 1.02644128e+00 -9.54684860e-02 -5.02866426e-01 23 -8.94766383e-03 8.97631811e-02 5.86185543e-02 | -8.94766383e-03 8.97631811e-02 5.86185543e-02 24 -3.18610133e+01 -1.29791687e+01 -1.95396665e+01 | -3.18610133e+01 -1.29791687e+01 -1.95396665e+01 25 3.19405472e+01 1.31373480e+01 1.99017905e+01 | 3.19405472e+01 1.31373480e+01 1.99017905e+01 26 -3.36439042e+01 -1.41705699e+01 -4.17381773e+01 | -3.36439042e+01 -1.41705699e+01 -4.17381773e+01 27 3.37070958e+01 1.42746454e+01 4.15814954e+01 | 3.37070958e+01 1.42746454e+01 4.15814954e+01 28 -7.46469815e+00 1.15191721e+01 5.93585840e+00 | -7.46469815e+00 1.15191721e+01 5.93585840e+00 29 -1.26207881e+00 3.11737169e-01 1.19792307e+00 | -1.26207881e+00 3.11737169e-01 1.19792307e+00 30 1.96381691e+00 1.30665860e+00 -3.19065894e-03 | 1.96381691e+00 1.30665860e+00 -3.19065894e-03 31 -8.25300380e-01 -6.37687110e-01 -5.28664618e-01 | -8.25300380e-01 -6.37687110e-01 -5.28664618e-01 32 -2.19137898e+00 -3.42770250e+00 -1.12257312e+00 | -2.19137898e+00 -3.42770250e+00 -1.12257312e+00 33 2.40667210e+00 4.52176682e+00 1.83447644e+00 | 2.40667210e+00 4.52176682e+00 1.83447644e+00 34 1.51791184e-01 1.03807553e-01 2.51635171e-02 | 1.51791184e-01 1.03807553e-01 2.51635171e-02 35 5.87985107e+00 -1.33410070e+00 -3.08450900e-01 | 5.87985107e+00 -1.33410070e+00 -3.08450900e-01 36 1.11559015e-03 -6.26866393e-02 4.20716552e-02 | 1.11559015e-03 -6.26866393e-02 4.20716552e-02 37 -1.58240894e-02 1.63081615e-01 -2.09285938e-01 | -1.58240894e-02 1.63081615e-01 -2.09285938e-01 38 -3.26357842e-02 -1.28877129e+00 -2.92543608e+00 | -3.26357842e-02 -1.28877129e+00 -2.92543608e+00 39 6.66153911e-01 1.22901746e+00 1.68228286e+00 | 6.66153911e-01 1.22901746e+00 1.68228286e+00 40 4.28814752e-01 -1.26853444e-01 1.24419112e-01 | 4.28814752e-01 -1.26853444e-01 1.24419112e-01 41 -9.96180485e-02 -1.32650562e-01 4.79130350e-01 | -9.96180485e-02 -1.32650562e-01 4.79130350e-01 42 -7.43582297e-01 -2.37110920e+00 -2.59185968e-01 | -7.43582297e-01 -2.37110920e+00 -2.59185968e-01 43 1.93894169e+00 2.12699300e+00 2.09223130e+00 | 1.93894169e+00 2.12699300e+00 2.09223130e+00 44 -3.74292351e-01 -1.85652956e-01 -2.04409176e-01 | -3.74292351e-01 -1.85652956e-01 -2.04409176e-01 45 1.99058456e-01 4.43041373e-01 6.97975821e-02 | 1.99058456e-01 4.43041373e-01 6.97975821e-02 46 -5.12664195e-02 2.39880348e-02 1.54303856e-01 | -5.12664195e-02 2.39880348e-02 1.54303856e-01 47 2.93109778e-01 7.73845874e-01 -5.01712709e-01 | 2.93109778e-01 7.73845874e-01 -5.01712709e-01 48 5.00387652e-01 4.08585488e-02 1.92036367e-02 | 5.00387652e-01 4.08585488e-02 1.92036367e-02 49 3.87645664e-01 -6.32380176e-01 -6.23644349e-01 | 3.87645664e-01 -6.32380176e-01 -6.23644349e-01 50 3.25114408e-01 -7.48936739e-01 -3.05221322e-01 | 3.25114408e-01 -7.48936739e-01 -3.05221322e-01 51 -5.97612311e+00 6.74439584e+00 -7.88812749e-01 | -5.97612311e+00 6.74439584e+00 -7.88812749e-01 52 -6.20804050e+00 9.62415173e-01 4.12477616e-01 | -6.20804050e+00 9.62415173e-01 4.12477616e-01 53 1.33593062e-01 -1.78225377e-01 -5.34577966e-01 | 1.33593062e-01 -1.78225377e-01 -5.34577966e-01 54 -1.96513380e-01 6.56971573e-02 5.73697165e-02 | -1.96513380e-01 6.56971573e-02 5.73697165e-02 55 1.26518863e-01 2.32520462e-01 2.15084815e-01 | 1.26518863e-01 2.32520462e-01 2.15084815e-01 56 -3.98932382e+00 -4.95457913e+00 -4.49053472e+00 | -3.98932382e+00 -4.95457913e+00 -4.49053472e+00 57 3.66174302e+00 4.35763576e+00 4.78267357e+00 | 3.66174302e+00 4.35763576e+00 4.78267357e+00 58 9.33205002e-01 -5.72120283e-01 -1.32004039e+00 | 9.33205002e-01 -5.72120283e-01 -1.32004039e+00 59 -2.80069957e-01 -2.26411127e-01 -1.21067818e-01 | -2.80069957e-01 -2.26411127e-01 -1.21067818e-01 60 -2.26309371e+00 -1.99303031e+00 -9.48622519e-01 | -2.26309371e+00 -1.99303031e+00 -9.48622519e-01 61 1.65733858e+00 1.46834047e+00 6.23048021e-01 | 1.65733858e+00 1.46834047e+00 6.23048021e-01 62 5.79858164e+00 -6.86951535e+00 6.10743059e-01 | 5.79858164e+00 -6.86951535e+00 6.10743059e-01 63 1.67228173e-01 -1.07941866e-01 1.06884509e-01 | 1.67228173e-01 -1.07941866e-01 1.06884509e-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. === Verification check vc-permutation-symmetry end (2022-08-03 17:29:07) ===