Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2019-07-11 07:55:10) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 Supported species : H He W 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 = [53, 9, 48, 34, 19, 38, 29, 33, 16, 1, 63, 49, 18, 22, 39, 55, 8, 54, 12, 4, 30, 52, 13, 51, 46, 31, 40, 47, 37, 6, 20, 25, 60, 7, 3, 45, 50, 28, 5, 14, 26, 57, 59, 56, 58, 35, 24, 27, 2, 11, 36, 23, 21, 0, 17, 15, 43, 41, 44, 42, 32, 62, 61, 10] 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)) = 6.733334169329735 V(r_1,...,r_N) = 6.733334169329731 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 -8.33952037e-02 -4.32877124e-02 -1.28739904e-01 | -8.33952037e-02 -4.32877124e-02 -1.28739904e-01 1 3.24398519e-03 -5.07623440e-02 8.70558037e-02 | 3.24398519e-03 -5.07623440e-02 8.70558037e-02 2 3.72476580e-02 8.87541728e-02 -5.33265949e-02 | 3.72476580e-02 8.87541728e-02 -5.33265949e-02 3 -6.71978501e-02 -8.91140249e-02 -6.14684177e-03 | -6.71978501e-02 -8.91140249e-02 -6.14684177e-03 4 -2.42591485e+00 -1.53951323e+00 -9.34472412e-02 | -2.42591485e+00 -1.53951323e+00 -9.34472412e-02 5 2.33954268e+00 1.39794611e+00 1.82028325e-01 | 2.33954268e+00 1.39794611e+00 1.82028325e-01 6 -5.90842556e-02 -4.20699616e-02 -3.92624433e-02 | -5.90842556e-02 -4.20699616e-02 -3.92624433e-02 7 -3.03701333e+00 7.57871605e+00 -4.36030426e+00 | -3.03701333e+00 7.57871605e+00 -4.36030426e+00 8 -2.57307755e-02 -5.63609292e-02 -6.98602635e-02 | -2.57307755e-02 -5.63609292e-02 -6.98602635e-02 9 7.94678719e-02 4.61462629e-03 8.82598637e-04 | 7.94678719e-02 4.61462629e-03 8.82598637e-04 10 -2.91449714e+00 -9.79185578e-01 -1.77549121e+00 | -2.91449714e+00 -9.79185578e-01 -1.77549121e+00 11 2.94095288e+00 9.95340926e-01 1.74113459e+00 | 2.94095288e+00 9.95340926e-01 1.74113459e+00 12 -4.68818206e-01 -8.44374234e-01 -8.51149170e-01 | -4.68818206e-01 -8.44374234e-01 -8.51149170e-01 13 5.89567157e-01 7.09815170e-01 7.86090354e-01 | 5.89567157e-01 7.09815170e-01 7.86090354e-01 14 -8.59571455e-02 8.05189003e-02 -1.01519586e-01 | -8.59571455e-02 8.05189003e-02 -1.01519586e-01 15 7.93468815e-02 9.52054863e-02 1.15590785e-01 | 7.93468815e-02 9.52054863e-02 1.15590785e-01 16 -8.68388904e-02 -4.13351111e-02 -8.79732414e-02 | -8.68388904e-02 -4.13351111e-02 -8.79732414e-02 17 -4.77481005e+00 1.64442925e+00 -4.10672049e+00 | -4.77481005e+00 1.64442925e+00 -4.10672049e+00 18 -3.48142669e-02 -4.06481505e-03 -1.23735871e-01 | -3.48142669e-02 -4.06481505e-03 -1.23735871e-01 19 -3.03508751e+00 1.95994763e+00 -2.03568231e+00 | -3.03508751e+00 1.95994763e+00 -2.03568231e+00 20 4.71644335e+00 -1.58962040e+00 4.18714825e+00 | 4.71644335e+00 -1.58962040e+00 4.18714825e+00 21 1.05132298e-01 -1.59534923e-02 6.60775833e-02 | 1.05132298e-01 -1.59534923e-02 6.60775833e-02 22 -6.55921987e-02 -5.64762308e-02 -1.63067558e-01 | -6.55921987e-02 -5.64762308e-02 -1.63067558e-01 23 5.52637761e-02 9.58995932e-02 1.30419034e-01 | 5.52637761e-02 9.58995932e-02 1.30419034e-01 24 1.55188974e-02 -3.42266336e-02 -1.57458992e-01 | 1.55188974e-02 -3.42266336e-02 -1.57458992e-01 25 -4.90368800e-03 3.87746692e-02 1.97945826e-02 | -4.90368800e-03 3.87746692e-02 1.97945826e-02 26 -4.82356004e-02 7.21045990e-03 -9.81350945e-02 | -4.82356004e-02 7.21045990e-03 -9.81350945e-02 27 7.83694098e-02 6.19970866e-02 8.12899317e-02 | 7.83694098e-02 6.19970866e-02 8.12899317e-02 28 -4.84633999e-01 -2.19572006e-01 -7.39036395e-01 | -4.84633999e-01 -2.19572006e-01 -7.39036395e-01 29 5.58999019e-01 2.00667562e-01 8.20858241e-01 | 5.58999019e-01 2.00667562e-01 8.20858241e-01 30 3.06996870e+00 -1.83991482e+00 2.04309497e+00 | 3.06996870e+00 -1.83991482e+00 2.04309497e+00 31 -2.91841418e+00 -7.25583401e-01 -9.88436541e-01 | -2.91841418e+00 -7.25583401e-01 -9.88436541e-01 32 -7.48641928e-02 -4.79120092e-02 -6.79742843e-02 | -7.48641928e-02 -4.79120092e-02 -6.79742843e-02 33 4.40684284e-02 4.80441595e-02 -6.02044369e-03 | 4.40684284e-02 4.80441595e-02 -6.02044369e-03 34 3.12996362e+00 -7.62814027e+00 4.37112194e+00 | 3.12996362e+00 -7.62814027e+00 4.37112194e+00 35 -1.91908131e+00 -2.53310536e+00 2.16170669e+00 | -1.91908131e+00 -2.53310536e+00 2.16170669e+00 36 -3.61079689e-02 -1.07786891e-01 1.10383914e-02 | -3.61079689e-02 -1.07786891e-01 1.10383914e-02 37 6.14927557e-02 2.42139293e-02 1.02711223e-01 | 6.14927557e-02 2.42139293e-02 1.02711223e-01 38 -5.82090209e-02 -8.49110810e-03 -5.09716606e-02 | -5.82090209e-02 -8.49110810e-03 -5.09716606e-02 39 1.00544420e-02 8.71131786e-03 9.00556461e-02 | 1.00544420e-02 8.71131786e-03 9.00556461e-02 40 -9.73199361e-02 -4.27827594e-02 -4.34943930e-02 | -9.73199361e-02 -4.27827594e-02 -4.34943930e-02 41 -1.37340247e+00 2.42371572e+00 -9.79013591e-01 | -1.37340247e+00 2.42371572e+00 -9.79013591e-01 42 -1.34488895e+00 -1.92809222e+00 -3.75986513e+00 | -1.34488895e+00 -1.92809222e+00 -3.75986513e+00 43 1.31546015e+00 2.03277352e+00 3.84029410e+00 | 1.31546015e+00 2.03277352e+00 3.84029410e+00 44 1.49705329e+00 -2.43849456e+00 1.02556070e+00 | 1.49705329e+00 -2.43849456e+00 1.02556070e+00 45 6.68222829e-03 8.23676929e-03 1.14012252e-02 | 6.68222829e-03 8.23676929e-03 1.14012252e-02 46 -2.86873945e-01 -4.29926314e-01 -4.19386678e-01 | -2.86873945e-01 -4.29926314e-01 -4.19386678e-01 47 3.57698499e-01 4.19404428e-01 4.81035204e-01 | 3.57698499e-01 4.19404428e-01 4.81035204e-01 48 -1.44531887e-01 1.75153509e-02 4.46970060e-02 | -1.44531887e-01 1.75153509e-02 4.46970060e-02 49 -5.35622921e-02 -7.83804208e-02 -3.85657050e-02 | -5.35622921e-02 -7.83804208e-02 -3.85657050e-02 50 2.31780518e-02 -7.84764343e-02 -5.85615161e-02 | 2.31780518e-02 -7.84764343e-02 -5.85615161e-02 51 4.36374230e-02 1.21041834e-01 3.34524045e-02 | 4.36374230e-02 1.21041834e-01 3.34524045e-02 52 -1.03873409e-01 3.39153667e-02 -8.26644558e-02 | -1.03873409e-01 3.39153667e-02 -8.26644558e-02 53 8.10123140e-02 4.11796906e-02 1.22806594e-01 | 8.10123140e-02 4.11796906e-02 1.22806594e-01 54 -5.45963611e-02 5.76718905e-02 6.77467662e-02 | -5.45963611e-02 5.76718905e-02 6.77467662e-02 55 1.73852059e-02 5.09270182e-03 1.05405118e-02 | 1.73852059e-02 5.09270182e-03 1.05405118e-02 56 1.87260516e+00 2.55058483e+00 -2.21445475e+00 | 1.87260516e+00 2.55058483e+00 -2.21445475e+00 57 1.20637898e+00 -2.06199475e+00 -2.36254672e+00 | 1.20637898e+00 -2.06199475e+00 -2.36254672e+00 58 2.95111548e+00 7.41622233e-01 1.01709649e+00 | 2.95111548e+00 7.41622233e-01 1.01709649e+00 59 1.92007111e-03 1.56132206e-03 3.51890375e-03 | 1.92007111e-03 1.56132206e-03 3.51890375e-03 60 -6.83734222e-01 -1.22716657e+00 -1.15399243e+00 | -6.83734222e-01 -1.22716657e+00 -1.15399243e+00 61 6.85594872e-01 1.22961388e+00 1.16112041e+00 | 6.85594872e-01 1.22961388e+00 1.16112041e+00 62 -1.13245152e+00 2.03855334e+00 2.37711899e+00 | -1.13245152e+00 2.03855334e+00 2.37711899e+00 63 1.00710912e-02 1.88746066e-02 2.25175058e-02 | 1.00710912e-02 1.88746066e-02 2.25175058e-02 ------------------------------------------------------------------------------------------------------------------------- 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 = [35, 3, 61, 1, 34, 28, 7, 6, 54, 53, 38, 45, 62, 40, 59, 32, 50, 29, 19, 18, 21, 20, 58, 48, 42, 47, 44, 49, 5, 17, 51, 43, 15, 60, 4, 0, 39, 57, 10, 36, 13, 52, 24, 31, 26, 11, 63, 25, 23, 27, 16, 30, 41, 9, 8, 56, 55, 37, 22, 14, 33, 2, 12, 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)) = 0.02961153817720414 V(r_1,...,r_N) = 0.02961153817720404 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 2.66070382e-01 2.33108808e-01 2.97163748e-01 | 2.66070382e-01 2.33108808e-01 2.97163748e-01 1 -9.01445510e-02 -5.58200055e-01 5.57377383e-02 | -9.01445510e-02 -5.58200055e-01 5.57377383e-02 2 1.53055245e-02 -1.82708870e-02 -7.27284407e-02 | 1.53055245e-02 -1.82708870e-02 -7.27284407e-02 3 -1.59719530e-01 2.34651645e-01 3.02795009e-01 | -1.59719530e-01 2.34651645e-01 3.02795009e-01 4 -1.90360365e-01 2.54411282e-01 -3.23198883e-01 | -1.90360365e-01 2.54411282e-01 -3.23198883e-01 5 1.04138427e-02 -1.37253728e+00 2.14746324e+00 | 1.04138427e-02 -1.37253728e+00 2.14746324e+00 6 -2.62375932e-02 2.14407112e-02 9.69778761e-03 | -2.62375932e-02 2.14407112e-02 9.69778761e-03 7 -4.54252201e-02 2.31988526e-02 -7.53696731e-03 | -4.54252201e-02 2.31988526e-02 -7.53696731e-03 8 -1.19284759e+00 -6.15259829e-01 -1.04864284e+00 | -1.19284759e+00 -6.15259829e-01 -1.04864284e+00 9 1.83333444e+00 2.80627393e-01 1.70312711e+00 | 1.83333444e+00 2.80627393e-01 1.70312711e+00 10 4.57360278e-01 5.90760636e-01 5.71771336e-01 | 4.57360278e-01 5.90760636e-01 5.71771336e-01 11 -4.37135476e-01 -6.06127566e-01 -6.00650961e-01 | -4.37135476e-01 -6.06127566e-01 -6.00650961e-01 12 -1.98770677e-01 5.73880506e-01 -2.17753242e-01 | -1.98770677e-01 5.73880506e-01 -2.17753242e-01 13 -4.45419994e-01 -2.48044502e-01 -4.31802813e-01 | -4.45419994e-01 -2.48044502e-01 -4.31802813e-01 14 1.30246488e-01 1.05247979e+00 -2.01745747e+00 | 1.30246488e-01 1.05247979e+00 -2.01745747e+00 15 4.21257684e-01 7.99034403e-01 -4.51584856e-01 | 4.21257684e-01 7.99034403e-01 -4.51584856e-01 16 -5.20381617e-02 -2.79641679e-02 -2.57605681e-02 | -5.20381617e-02 -2.79641679e-02 -2.57605681e-02 17 4.56781049e-01 2.89147470e-01 -1.81858311e-01 | 4.56781049e-01 2.89147470e-01 -1.81858311e-01 18 -4.68284728e-01 -2.81209974e-01 6.54517261e-02 | -4.68284728e-01 -2.81209974e-01 6.54517261e-02 19 5.11876958e-01 -5.00862030e-01 2.22432942e-01 | 5.11876958e-01 -5.00862030e-01 2.22432942e-01 20 1.34358156e-01 -2.05806083e-01 -2.06166716e-01 | 1.34358156e-01 -2.05806083e-01 -2.06166716e-01 21 -7.49493656e+00 -1.09987117e+00 -6.07069492e+00 | -7.49493656e+00 -1.09987117e+00 -6.07069492e+00 22 -1.68753547e-02 1.87011970e-02 2.47268102e-02 | -1.68753547e-02 1.87011970e-02 2.47268102e-02 23 -4.42338272e-03 1.51035043e-02 -8.96461958e-03 | -4.42338272e-03 1.51035043e-02 -8.96461958e-03 24 6.09172046e-02 -8.27673627e-03 -4.03711959e-02 | 6.09172046e-02 -8.27673627e-03 -4.03711959e-02 25 -6.59364471e-01 4.99442986e-01 4.43538428e-01 | -6.59364471e-01 4.99442986e-01 4.43538428e-01 26 4.29304605e-01 4.47894443e-01 3.79237929e-01 | 4.29304605e-01 4.47894443e-01 3.79237929e-01 27 -3.91382404e-01 -4.35325276e-01 -3.97255946e-01 | -3.91382404e-01 -4.35325276e-01 -3.97255946e-01 28 -5.04442445e-01 -7.89049720e-01 3.95797492e-01 | -5.04442445e-01 -7.89049720e-01 3.95797492e-01 29 6.94126770e-02 2.32797681e-02 2.34831371e-02 | 6.94126770e-02 2.32797681e-02 2.34831371e-02 30 1.22454898e-01 4.71920183e-02 -6.23805147e-01 | 1.22454898e-01 4.71920183e-02 -6.23805147e-01 31 3.23971656e-01 -3.69396633e-01 7.37628814e-01 | 3.23971656e-01 -3.69396633e-01 7.37628814e-01 32 -1.11879447e-02 -1.28891452e-02 -1.66645510e-02 | -1.11879447e-02 -1.28891452e-02 -1.66645510e-02 33 -3.00084111e-01 3.53629379e-01 3.41189570e-01 | -3.00084111e-01 3.53629379e-01 3.41189570e-01 34 4.10541943e-01 5.45272784e-01 4.18290042e-01 | 4.10541943e-01 5.45272784e-01 4.18290042e-01 35 -5.88879747e-01 -3.58322552e-01 -2.60311607e-01 | -5.88879747e-01 -3.58322552e-01 -2.60311607e-01 36 1.08695033e-02 -4.39103882e-02 1.18967824e-02 | 1.08695033e-02 -4.39103882e-02 1.18967824e-02 37 -1.81387675e-02 -9.34516137e-03 4.27893279e-02 | -1.81387675e-02 -9.34516137e-03 4.27893279e-02 38 7.64408942e-01 3.06131770e-02 2.43381814e-01 | 7.64408942e-01 3.06131770e-02 2.43381814e-01 39 -5.23534639e-01 -3.94361574e-01 -5.59747123e-01 | -5.23534639e-01 -3.94361574e-01 -5.59747123e-01 40 -1.84779236e-01 3.12580284e-01 -1.27781532e-01 | -1.84779236e-01 3.12580284e-01 -1.27781532e-01 41 1.94004843e-01 -2.94903427e-01 3.70554571e-01 | 1.94004843e-01 -2.94903427e-01 3.70554571e-01 42 5.00277628e-01 4.57251917e-01 6.69571085e-01 | 5.00277628e-01 4.57251917e-01 6.69571085e-01 43 -1.00458589e+00 -6.66441462e-02 -1.79985787e-01 | -1.00458589e+00 -6.66441462e-02 -1.79985787e-01 44 -1.83639337e-01 2.63027704e-01 -3.37746615e-01 | -1.83639337e-01 2.63027704e-01 -3.37746615e-01 45 5.83935280e-03 5.32243899e-03 3.79334611e-03 | 5.83935280e-03 5.32243899e-03 3.79334611e-03 46 6.53001464e-01 5.04859619e-01 5.92326226e-01 | 6.53001464e-01 5.04859619e-01 5.92326226e-01 47 -6.95572705e-01 -6.18083726e-01 -4.57695688e-01 | -6.95572705e-01 -6.18083726e-01 -4.57695688e-01 48 -8.16129957e-03 -1.47700950e-02 -3.18737712e-02 | -8.16129957e-03 -1.47700950e-02 -3.18737712e-02 49 1.18133962e+00 2.26610108e-01 -1.59965164e-01 | 1.18133962e+00 2.26610108e-01 -1.59965164e-01 50 -4.41668496e-01 -6.49002961e-01 5.80450961e-01 | -4.41668496e-01 -6.49002961e-01 5.80450961e-01 51 -3.99137682e-02 4.37534941e-02 -3.99304654e-02 | -3.99137682e-02 4.37534941e-02 -3.99304654e-02 52 -4.98029687e-01 1.94802732e-01 -6.41806879e-01 | -4.98029687e-01 1.94802732e-01 -6.41806879e-01 53 -6.69065297e-03 1.01436233e-02 4.01339901e-02 | -6.69065297e-03 1.01436233e-02 4.01339901e-02 54 -4.51806472e-02 1.13433113e-02 -5.14971732e-03 | -4.51806472e-02 1.13433113e-02 -5.14971732e-03 55 1.76309460e-02 2.86827694e-02 2.71352966e-02 | 1.76309460e-02 2.86827694e-02 2.71352966e-02 56 7.90786613e+00 1.16513695e+00 6.39639630e+00 | 7.90786613e+00 1.16513695e+00 6.39639630e+00 57 -3.03018389e-01 -2.31550790e-01 -1.95989529e-01 | -3.03018389e-01 -2.31550790e-01 -1.95989529e-01 58 -3.38321809e-01 3.88544478e-01 -7.87836248e-01 | -3.38321809e-01 3.88544478e-01 -7.87836248e-01 59 3.76711991e-02 5.47581988e-02 3.78805961e-02 | 3.76711991e-02 5.47581988e-02 3.78805961e-02 60 5.58963176e-01 -2.18602307e-01 -7.11107536e-01 | 5.58963176e-01 -2.18602307e-01 -7.11107536e-01 61 4.13532916e-02 4.09926588e-02 4.18624557e-02 | 4.13532916e-02 4.09926588e-02 4.18624557e-02 62 1.92830979e-02 -1.36679842e-02 1.00965697e-02 | 1.92830979e-02 -1.36679842e-02 1.00965697e-02 63 2.30786383e-02 2.05751373e-02 3.20239170e-02 | 2.30786383e-02 2.05751373e-02 3.20239170e-02 ------------------------------------------------------------------------------------------------------------------------- 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 = [40, 38, 47, 20, 18, 61, 26, 29, 44, 48, 54, 31, 13, 12, 59, 35, 41, 30, 4, 43, 3, 56, 32, 36, 33, 55, 6, 63, 34, 7, 17, 11, 22, 24, 28, 15, 23, 53, 1, 58, 0, 16, 57, 19, 8, 52, 62, 2, 9, 60, 51, 50, 45, 37, 10, 25, 21, 42, 39, 14, 49, 5, 46, 27] 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)) = -131.452085699732 V(r_1,...,r_N) = -131.45208569973187 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 1.47205283e+00 1.87539126e+00 1.75243020e+00 | 1.47205283e+00 1.87539126e+00 1.75243020e+00 1 5.38259062e+00 -4.41191854e+00 -3.23350615e+00 | 5.38259062e+00 -4.41191854e+00 -3.23350615e+00 2 -9.41110498e-01 2.57283142e+00 -1.40058045e+00 | -9.41110498e-01 2.57283142e+00 -1.40058045e+00 3 -4.54733504e+00 -1.13879721e+01 3.72072353e+00 | -4.54733504e+00 -1.13879721e+01 3.72072353e+00 4 -6.34498366e+00 -1.05589453e+01 -5.02519381e+00 | -6.34498366e+00 -1.05589453e+01 -5.02519381e+00 5 -5.96575448e+00 -4.98266951e+00 -2.35843232e+01 | -5.96575448e+00 -4.98266951e+00 -2.35843232e+01 6 -8.18545705e+00 2.29802130e+00 2.91578339e+00 | -8.18545705e+00 2.29802130e+00 2.91578339e+00 7 3.28422533e+00 -1.49948030e+01 -8.65038009e+00 | 3.28422533e+00 -1.49948030e+01 -8.65038009e+00 8 -1.93686675e+00 -1.60336354e+00 -4.10896964e+00 | -1.93686675e+00 -1.60336354e+00 -4.10896964e+00 9 -1.23307040e+01 5.83795753e+00 -5.96740716e+00 | -1.23307040e+01 5.83795753e+00 -5.96740716e+00 10 -9.94074478e-01 4.15688719e-01 -1.14239181e+00 | -9.94074478e-01 4.15688719e-01 -1.14239181e+00 11 3.55298390e+00 -1.75609207e+00 1.59254646e+00 | 3.55298390e+00 -1.75609207e+00 1.59254646e+00 12 3.25787628e+00 -1.40005773e+01 -1.05338281e+01 | 3.25787628e+00 -1.40005773e+01 -1.05338281e+01 13 1.37836062e+01 8.10560450e+00 1.94394228e+01 | 1.37836062e+01 8.10560450e+00 1.94394228e+01 14 5.39941305e+00 8.54667230e+00 -5.80466662e-02 | 5.39941305e+00 8.54667230e+00 -5.80466662e-02 15 -2.32486048e+00 -5.02787937e+00 7.56558816e+00 | -2.32486048e+00 -5.02787937e+00 7.56558816e+00 16 1.77375737e-01 -5.81792682e-01 -1.96219690e-01 | 1.77375737e-01 -5.81792682e-01 -1.96219690e-01 17 -1.43818632e+00 -3.63561849e+00 -7.88909936e+00 | -1.43818632e+00 -3.63561849e+00 -7.88909936e+00 18 -9.38832574e+00 -1.52891019e+01 -9.41770571e+00 | -9.38832574e+00 -1.52891019e+01 -9.41770571e+00 19 8.75295756e+00 1.68388214e+01 7.83601579e+00 | 8.75295756e+00 1.68388214e+01 7.83601579e+00 20 -3.27178042e+00 1.92122791e+00 -9.87166421e+00 | -3.27178042e+00 1.92122791e+00 -9.87166421e+00 21 1.52159911e+01 1.46871761e+01 1.46943023e-01 | 1.52159911e+01 1.46871761e+01 1.46943023e-01 22 -5.84119192e+00 -4.00968178e-04 5.30351891e+00 | -5.84119192e+00 -4.00968178e-04 5.30351891e+00 23 2.89460625e+00 1.61864464e+00 -1.18862412e+00 | 2.89460625e+00 1.61864464e+00 -1.18862412e+00 24 -2.47514826e+00 2.54986615e+00 -9.67054259e+00 | -2.47514826e+00 2.54986615e+00 -9.67054259e+00 25 -9.12130731e+00 8.69297480e+00 -2.87354841e+00 | -9.12130731e+00 8.69297480e+00 -2.87354841e+00 26 4.46980365e+00 4.77339817e+00 -2.20614798e+00 | 4.46980365e+00 4.77339817e+00 -2.20614798e+00 27 -9.62146519e-01 -1.45506933e+00 1.94568720e+00 | -9.62146519e-01 -1.45506933e+00 1.94568720e+00 28 1.15848199e+01 2.18974320e+00 -4.64641830e+00 | 1.15848199e+01 2.18974320e+00 -4.64641830e+00 29 1.55218138e+01 -9.14921711e+00 -1.28664062e+01 | 1.55218138e+01 -9.14921711e+00 -1.28664062e+01 30 -4.89781095e+00 -5.27467214e+00 -3.33957853e+00 | -4.89781095e+00 -5.27467214e+00 -3.33957853e+00 31 6.72709724e+00 6.93991428e+00 9.04789935e+00 | 6.72709724e+00 6.93991428e+00 9.04789935e+00 32 -4.49041972e-01 3.70475020e-01 -1.51682983e+00 | -4.49041972e-01 3.70475020e-01 -1.51682983e+00 33 7.87044668e+00 -1.20516406e+01 -1.17188247e+01 | 7.87044668e+00 -1.20516406e+01 -1.17188247e+01 34 -1.56660414e+01 1.75346731e+01 1.74963014e+01 | -1.56660414e+01 1.75346731e+01 1.74963014e+01 35 -1.73456749e+01 -1.23293537e+00 3.19047466e+00 | -1.73456749e+01 -1.23293537e+00 3.19047466e+00 36 -2.02802360e+01 -1.61765308e+01 -7.22183231e+00 | -2.02802360e+01 -1.61765308e+01 -7.22183231e+00 37 1.62922450e+01 1.06098356e+01 1.39938723e+01 | 1.62922450e+01 1.06098356e+01 1.39938723e+01 38 -9.08187249e+00 1.54141814e+01 9.32245411e+00 | -9.08187249e+00 1.54141814e+01 9.32245411e+00 39 8.07632493e-01 -1.95527005e+00 6.52333832e-01 | 8.07632493e-01 -1.95527005e+00 6.52333832e-01 40 1.77300466e+01 -1.60838718e+01 1.10351708e+01 | 1.77300466e+01 -1.60838718e+01 1.10351708e+01 41 -9.38410990e+00 5.88596833e+00 -1.68247127e+01 | -9.38410990e+00 5.88596833e+00 -1.68247127e+01 42 -1.00538075e+01 -5.04853385e+00 -7.44815884e+00 | -1.00538075e+01 -5.04853385e+00 -7.44815884e+00 43 1.34641705e+01 4.60343277e+00 5.07540394e+00 | 1.34641705e+01 4.60343277e+00 5.07540394e+00 44 1.96068289e+01 -1.69323622e+01 1.85916350e+01 | 1.96068289e+01 -1.69323622e+01 1.85916350e+01 45 -8.35457245e-01 1.52294625e+00 -9.40546275e-01 | -8.35457245e-01 1.52294625e+00 -9.40546275e-01 46 -5.20923641e+00 1.14563332e+01 -1.42410433e-01 | -5.20923641e+00 1.14563332e+01 -1.42410433e-01 47 -6.61452122e+00 -3.92070235e+00 3.57624301e+00 | -6.61452122e+00 -3.92070235e+00 3.57624301e+00 48 -1.28169160e+01 3.20722945e+00 1.25322555e+01 | -1.28169160e+01 3.20722945e+00 1.25322555e+01 49 -1.25309192e+01 -6.08534984e+00 8.52170035e+00 | -1.25309192e+01 -6.08534984e+00 8.52170035e+00 50 1.04949932e+01 7.76097066e-01 -1.44929039e+01 | 1.04949932e+01 7.76097066e-01 -1.44929039e+01 51 -9.94971205e+00 1.22938268e+01 -2.38384889e+00 | -9.94971205e+00 1.22938268e+01 -2.38384889e+00 52 -1.15417644e+01 -1.57694720e+01 -1.09719098e+01 | -1.15417644e+01 -1.57694720e+01 -1.09719098e+01 53 8.42022067e+00 1.88583404e+01 1.41286097e+01 | 8.42022067e+00 1.88583404e+01 1.41286097e+01 54 -1.85067027e+01 -7.13671743e+00 -1.21354658e+01 | -1.85067027e+01 -7.13671743e+00 -1.21354658e+01 55 1.95820191e+01 6.33340684e+00 1.12414071e+01 | 1.95820191e+01 6.33340684e+00 1.12414071e+01 56 6.30008174e+00 -1.47798333e+01 -2.79969150e+00 | 6.30008174e+00 -1.47798333e+01 -2.79969150e+00 57 1.61812709e+01 1.57392080e+01 1.20801437e+01 | 1.61812709e+01 1.57392080e+01 1.20801437e+01 58 -1.69522601e+01 5.71270237e+00 4.86602557e+00 | -1.69522601e+01 5.71270237e+00 4.86602557e+00 59 -3.16243753e-01 2.99625853e+00 3.08705722e+00 | -3.16243753e-01 2.99625853e+00 3.08705722e+00 60 -3.57058491e+00 -8.13301312e+00 -1.61632053e+01 | -3.57058491e+00 -8.13301312e+00 -1.61632053e+01 61 6.62966406e+00 1.35751591e+01 1.23514477e+01 | 6.62966406e+00 1.35751591e+01 1.23514477e+01 62 1.08901428e+01 -1.01591124e+01 3.63764087e+00 | 1.08901428e+01 -1.01591124e+01 3.63764087e+00 63 6.32516997e+00 2.82143071e+00 5.98418671e+00 | 6.32516997e+00 2.82143071e+00 5.98418671e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = H He W (Configuration in file "config-HHeW.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 10, 15, 17, 45, 43, 29, 42, 57, 11, 1, 9, 28, 24, 44, 2, 25, 3, 61, 0, 50, 48, 56, 39, 13, 16, 31, 51, 12, 6, 32, 26, 30, 35, 62, 33, 37, 36, 63, 23, 47, 54, 7, 5, 14, 4, 55, 40, 21, 49, 20, 27, 53, 52, 41, 46, 22, 8, 60, 59, 58, 18, 34, 38] 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)) = -181.36236019789413 V(r_1,...,r_N) = -181.36236019789428 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 9.17541631e-01 1.78382746e+00 1.80933163e-01 | 9.17541631e-01 1.78382746e+00 1.80933163e-01 1 4.95336315e-01 1.08035252e+00 1.21698734e+00 | 4.95336315e-01 1.08035252e+00 1.21698734e+00 2 3.69601091e+00 -1.84411883e+00 2.02995299e-01 | 3.69601091e+00 -1.84411883e+00 2.02995299e-01 3 -2.09108105e+00 -1.79255888e+00 5.08641564e+00 | -2.09108105e+00 -1.79255888e+00 5.08641564e+00 4 4.09617543e+00 1.60732569e+00 -2.86057782e+00 | 4.09617543e+00 1.60732569e+00 -2.86057782e+00 5 8.79590450e-01 -5.86818267e-01 5.14263925e-01 | 8.79590450e-01 -5.86818267e-01 5.14263925e-01 6 1.77114596e+00 -2.28533722e+00 7.00607658e-01 | 1.77114596e+00 -2.28533722e+00 7.00607658e-01 7 2.83949283e+00 -4.14503812e+00 5.14570472e+00 | 2.83949283e+00 -4.14503812e+00 5.14570472e+00 8 -1.75353087e+01 -4.73778124e+00 -1.09252925e+01 | -1.75353087e+01 -4.73778124e+00 -1.09252925e+01 9 5.55115254e-01 1.90986349e+01 -7.52703698e+00 | 5.55115254e-01 1.90986349e+01 -7.52703698e+00 10 -4.38699829e-02 -6.28636724e-01 -1.52062847e+00 | -4.38699829e-02 -6.28636724e-01 -1.52062847e+00 11 1.38189106e+01 -2.49552614e+01 -8.35003787e+00 | 1.38189106e+01 -2.49552614e+01 -8.35003787e+00 12 8.18997706e+00 -8.72519329e+00 2.57045045e+01 | 8.18997706e+00 -8.72519329e+00 2.57045045e+01 13 -4.86414862e+00 5.19412592e+00 4.25752226e+00 | -4.86414862e+00 5.19412592e+00 4.25752226e+00 14 1.13020598e-01 6.74179476e-01 4.74082720e-01 | 1.13020598e-01 6.74179476e-01 4.74082720e-01 15 4.52765013e+00 3.83568553e-01 -5.06984528e+00 | 4.52765013e+00 3.83568553e-01 -5.06984528e+00 16 4.48522323e-01 5.47771793e-01 4.01663785e-01 | 4.48522323e-01 5.47771793e-01 4.01663785e-01 17 1.75816423e+00 -1.11050649e+00 -4.47796214e+00 | 1.75816423e+00 -1.11050649e+00 -4.47796214e+00 18 6.14200363e+00 7.10606616e-01 5.10880720e+00 | 6.14200363e+00 7.10606616e-01 5.10880720e+00 19 -2.16597367e+01 1.37196620e+01 -2.55433662e+01 | -2.16597367e+01 1.37196620e+01 -2.55433662e+01 20 2.94757462e+00 3.95907440e+00 1.14594512e+00 | 2.94757462e+00 3.95907440e+00 1.14594512e+00 21 2.57375971e-01 -1.35932116e+00 6.32192448e-01 | 2.57375971e-01 -1.35932116e+00 6.32192448e-01 22 1.58241149e+00 4.24652097e+00 8.13323987e+00 | 1.58241149e+00 4.24652097e+00 8.13323987e+00 23 -4.30537661e+00 2.00520512e+00 -1.41788061e+01 | -4.30537661e+00 2.00520512e+00 -1.41788061e+01 24 1.22088010e+00 2.31347664e-01 -4.64075046e+00 | 1.22088010e+00 2.31347664e-01 -4.64075046e+00 25 6.44734113e-01 1.25707874e+00 1.17404409e+00 | 6.44734113e-01 1.25707874e+00 1.17404409e+00 26 -2.31719288e+00 -3.36245296e+00 2.57877729e+00 | -2.31719288e+00 -3.36245296e+00 2.57877729e+00 27 -5.29832520e-02 -4.72428018e-02 -4.44906074e-02 | -5.29832520e-02 -4.72428018e-02 -4.44906074e-02 28 -1.90989989e+01 2.69992787e+01 1.81838183e+01 | -1.90989989e+01 2.69992787e+01 1.81838183e+01 29 -1.70895794e+00 -3.54379386e+00 -1.48713929e+00 | -1.70895794e+00 -3.54379386e+00 -1.48713929e+00 30 1.82454903e+01 -1.54921389e+01 2.56382993e+01 | 1.82454903e+01 -1.54921389e+01 2.56382993e+01 31 -6.39661986e+00 -2.47814939e+00 -1.53376099e+00 | -6.39661986e+00 -2.47814939e+00 -1.53376099e+00 32 2.07510162e+00 8.70056426e-01 -1.36657878e-01 | 2.07510162e+00 8.70056426e-01 -1.36657878e-01 33 -7.65729375e-01 6.28387110e-01 2.06438979e-01 | -7.65729375e-01 6.28387110e-01 2.06438979e-01 34 -4.58383354e+00 3.17150588e+00 -3.96674054e+00 | -4.58383354e+00 3.17150588e+00 -3.96674054e+00 35 1.59299898e+00 -8.20886703e-01 7.51923575e-02 | 1.59299898e+00 -8.20886703e-01 7.51923575e-02 36 -1.17727505e+01 -9.31727803e+00 -1.97509989e+01 | -1.17727505e+01 -9.31727803e+00 -1.97509989e+01 37 1.87087947e+01 1.27813465e+01 1.26486255e+01 | 1.87087947e+01 1.27813465e+01 1.26486255e+01 38 -1.10622176e+00 -5.54525731e-01 -1.03276824e+00 | -1.10622176e+00 -5.54525731e-01 -1.03276824e+00 39 3.93298962e+00 8.92649033e-01 -3.11612501e-01 | 3.93298962e+00 8.92649033e-01 -3.11612501e-01 40 -2.55939512e+00 2.45062557e+00 1.17695964e+00 | -2.55939512e+00 2.45062557e+00 1.17695964e+00 41 -4.41865073e+00 9.31667871e-02 2.10125453e+00 | -4.41865073e+00 9.31667871e-02 2.10125453e+00 42 3.30642928e+00 -3.72094044e+00 -5.49285676e+00 | 3.30642928e+00 -3.72094044e+00 -5.49285676e+00 43 1.31602481e-01 -5.12217097e-01 -1.98708259e-01 | 1.31602481e-01 -5.12217097e-01 -1.98708259e-01 44 -6.14985218e-01 1.71395713e-02 -3.65796536e-01 | -6.14985218e-01 1.71395713e-02 -3.65796536e-01 45 3.44958186e-01 1.00644910e-01 -2.71653641e+00 | 3.44958186e-01 1.00644910e-01 -2.71653641e+00 46 1.30024061e+00 6.73585196e-01 -7.48183709e-01 | 1.30024061e+00 6.73585196e-01 -7.48183709e-01 47 -4.15257675e+00 -5.22075062e-02 -1.01185746e+00 | -4.15257675e+00 -5.22075062e-02 -1.01185746e+00 48 -6.06927440e+00 -1.29548008e+00 -7.64096197e+00 | -6.06927440e+00 -1.29548008e+00 -7.64096197e+00 49 -9.64686550e-01 1.29645668e+01 -3.52748728e+00 | -9.64686550e-01 1.29645668e+01 -3.52748728e+00 50 4.23162452e+00 -9.40086150e+00 8.08805529e+00 | 4.23162452e+00 -9.40086150e+00 8.08805529e+00 51 -3.24623652e+00 3.06412371e+00 -2.94010126e+00 | -3.24623652e+00 3.06412371e+00 -2.94010126e+00 52 5.05443495e+00 -7.97122760e+00 1.03509412e+01 | 5.05443495e+00 -7.97122760e+00 1.03509412e+01 53 5.45307634e-01 -8.71793257e-01 -3.73319048e+00 | 5.45307634e-01 -8.71793257e-01 -3.73319048e+00 54 4.06025088e+00 -3.07792850e+00 -1.45892530e+00 | 4.06025088e+00 -3.07792850e+00 -1.45892530e+00 55 -1.93158290e-02 -1.69588197e-02 -1.61855171e-02 | -1.93158290e-02 -1.69588197e-02 -1.61855171e-02 56 -8.29160018e+00 -7.49920047e+00 -5.20197159e+00 | -8.29160018e+00 -7.49920047e+00 -5.20197159e+00 57 3.29816401e+01 -9.99701617e+00 -1.53971726e+01 | 3.29816401e+01 -9.99701617e+00 -1.53971726e+01 58 -2.57411593e+00 -1.44832960e+00 3.31755983e+00 | -2.57411593e+00 -1.44832960e+00 3.31755983e+00 59 -4.09844686e+00 -6.52692908e+00 4.31359473e-01 | -4.09844686e+00 -6.52692908e+00 4.31359473e-01 60 -2.28890013e+01 4.66428359e-01 -1.11321172e+01 | -2.28890013e+01 4.66428359e-01 -1.11321172e+01 61 1.43431933e+01 6.04021565e+00 3.70055568e+00 | 1.43431933e+01 6.04021565e+00 3.70055568e+00 62 -9.85369218e+00 1.12594122e+01 2.52127942e+01 | -9.85369218e+00 1.12594122e+01 2.52127942e+01 63 2.98096310e-01 1.20571587e+00 1.14998381e+00 | 2.98096310e-01 1.20571587e+00 1.14998381e+00 ------------------------------------------------------------------------------------------------------------------------- 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 (2019-07-11 07:55:12) ===