!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [36, 27, 46, 16, 23, 26, 58, 11, 13, 53, 55, 7, 35, 8, 34, 21, 3, 42, 30, 25, 61, 15, 40, 4, 54, 19, 5, 1, 52, 32, 18, 56, 29, 49, 14, 12, 0, 51, 63, 59, 22, 48, 17, 60, 47, 57, 2, 44, 41, 33, 62, 37, 28, 9, 24, 10, 31, 45, 6, 39, 43, 20, 50, 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)) = 6.73333416933 V(r_1,...,r_N) = 6.73333416933 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 = [17, 60, 10, 27, 46, 23, 54, 13, 12, 40, 2, 37, 8, 7, 41, 36, 58, 0, 26, 24, 31, 56, 55, 5, 19, 29, 18, 3, 63, 25, 62, 20, 39, 48, 49, 42, 15, 11, 53, 32, 9, 14, 35, 44, 43, 52, 4, 50, 33, 34, 47, 57, 45, 38, 6, 22, 21, 51, 16, 61, 1, 59, 30, 28] 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)) = -0.981008121286 V(r_1,...,r_N) = -0.981008121286 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 -1.66460386e-02 -9.24693719e-03 -1.02581343e-02 | -1.66460386e-02 -9.24693719e-03 -1.02581343e-02 1 1.73567112e-01 6.11725642e-01 -6.21913328e-01 | 1.73567112e-01 6.11725642e-01 -6.21913328e-01 2 -1.32115975e-01 -6.46279372e-01 5.54274104e-01 | -1.32115975e-01 -6.46279372e-01 5.54274104e-01 3 1.97724721e-01 5.34990982e-01 -3.83343557e-01 | 1.97724721e-01 5.34990982e-01 -3.83343557e-01 4 -3.51142907e-02 -4.68847361e-02 -1.55985845e-02 | -3.51142907e-02 -4.68847361e-02 -1.55985845e-02 5 -1.39633565e+00 2.28205712e+00 -4.80099823e-01 | -1.39633565e+00 2.28205712e+00 -4.80099823e-01 6 6.13868071e-01 3.89427257e-01 8.73922372e-01 | 6.13868071e-01 3.89427257e-01 8.73922372e-01 7 4.81478478e-02 -5.64119365e-01 -4.45400050e-02 | 4.81478478e-02 -5.64119365e-01 -4.45400050e-02 8 8.93317123e-02 7.24833064e-02 1.87847953e-01 | 8.93317123e-02 7.24833064e-02 1.87847953e-01 9 1.66575577e-02 -1.36580014e+00 -1.18206863e+00 | 1.66575577e-02 -1.36580014e+00 -1.18206863e+00 10 -4.64173255e-01 -8.82409823e-01 -4.85066649e-01 | -4.64173255e-01 -8.82409823e-01 -4.85066649e-01 11 4.71049370e-01 8.86188374e-01 4.79941844e-01 | 4.71049370e-01 8.86188374e-01 4.79941844e-01 12 3.16112660e-04 -7.71965204e-02 -4.13865157e-03 | 3.16112660e-04 -7.71965204e-02 -4.13865157e-03 13 5.30298404e-02 4.12451424e-02 3.69196599e-02 | 5.30298404e-02 4.12451424e-02 3.69196599e-02 14 -1.23447233e-01 1.39657922e+00 9.91664367e-01 | -1.23447233e-01 1.39657922e+00 9.91664367e-01 15 4.18789133e-01 2.59119828e-01 -3.10406970e-01 | 4.18789133e-01 2.59119828e-01 -3.10406970e-01 16 8.06677988e-02 2.88422894e-02 7.56170969e-02 | 8.06677988e-02 2.88422894e-02 7.56170969e-02 17 -1.20415198e-01 1.22199663e-02 -9.38312156e-02 | -1.20415198e-01 1.22199663e-02 -9.38312156e-02 18 -3.72787557e-02 1.68119159e-02 -5.81651630e-02 | -3.72787557e-02 1.68119159e-02 -5.81651630e-02 19 2.38913767e-03 5.36135936e-02 2.94200648e-02 | 2.38913767e-03 5.36135936e-02 2.94200648e-02 20 -3.19529727e-01 -3.04690494e-01 2.23410770e-02 | -3.19529727e-01 -3.04690494e-01 2.23410770e-02 21 -3.25113327e-01 6.22090839e-02 6.25903767e-01 | -3.25113327e-01 6.22090839e-02 6.25903767e-01 22 -1.61506505e-02 1.63986750e-03 7.01232953e-04 | -1.61506505e-02 1.63986750e-03 7.01232953e-04 23 5.39500225e-03 7.35370315e-03 7.15068695e-03 | 5.39500225e-03 7.35370315e-03 7.15068695e-03 24 -1.29313337e+00 -1.27074591e+00 -5.42102873e-01 | -1.29313337e+00 -1.27074591e+00 -5.42102873e-01 25 3.41750963e+00 -1.68300788e+00 -2.23647723e+00 | 3.41750963e+00 -1.68300788e+00 -2.23647723e+00 26 4.59390879e-02 1.03007782e-01 1.82676474e-01 | 4.59390879e-02 1.03007782e-01 1.82676474e-01 27 -4.53980453e-02 -9.90627406e-02 -1.87985554e-01 | -4.53980453e-02 -9.90627406e-02 -1.87985554e-01 28 -4.10924652e-01 -3.86808039e-01 2.19170901e-01 | -4.10924652e-01 -3.86808039e-01 2.19170901e-01 29 3.00726315e-02 6.87420663e-03 -9.47194796e-03 | 3.00726315e-02 6.87420663e-03 -9.47194796e-03 30 -2.30893578e+00 2.35911413e+00 3.25603617e+00 | -2.30893578e+00 2.35911413e+00 3.25603617e+00 31 1.18471970e-01 -1.40140610e-01 9.49360711e-02 | 1.18471970e-01 -1.40140610e-01 9.49360711e-02 32 -4.50728855e-02 -2.57157019e-02 -4.02944207e-02 | -4.50728855e-02 -2.57157019e-02 -4.02944207e-02 33 -1.66175693e+00 -1.89142235e+00 1.99218518e+00 | -1.66175693e+00 -1.89142235e+00 1.99218518e+00 34 1.24391342e+00 2.40390033e+00 -2.74219253e+00 | 1.24391342e+00 2.40390033e+00 -2.74219253e+00 35 -3.61143362e-02 -2.85452508e-02 -1.98696877e-02 | -3.61143362e-02 -2.85452508e-02 -1.98696877e-02 36 2.35034010e-01 2.41703112e-01 3.33480604e-01 | 2.35034010e-01 2.41703112e-01 3.33480604e-01 37 -2.47121239e-01 -2.90251699e-01 -2.56336402e-01 | -2.47121239e-01 -2.90251699e-01 -2.56336402e-01 38 -5.22750081e-02 -1.00773252e-02 -1.22739190e-02 | -5.22750081e-02 -1.00773252e-02 -1.22739190e-02 39 1.69867380e-02 2.11819332e-02 4.43079081e-02 | 1.69867380e-02 2.11819332e-02 4.43079081e-02 40 1.43160556e+00 -2.30309649e+00 4.80488799e-01 | 1.43160556e+00 -2.30309649e+00 4.80488799e-01 41 4.91544262e-01 6.41080953e-01 -4.77581647e-02 | 4.91544262e-01 6.41080953e-01 -4.77581647e-02 42 1.30656727e-01 -1.67530097e-01 4.27465222e-01 | 1.30656727e-01 -1.67530097e-01 4.27465222e-01 43 -5.83662736e-01 -4.49902303e-01 -4.12781817e-01 | -5.83662736e-01 -4.49902303e-01 -4.12781817e-01 44 -2.36630817e-02 -7.55388366e-02 1.98524531e-02 | -2.36630817e-02 -7.55388366e-02 1.98524531e-02 45 5.02348074e-02 3.72413692e-02 4.89459827e-02 | 5.02348074e-02 3.72413692e-02 4.89459827e-02 46 6.36978054e-02 5.52917799e-04 1.95528083e-02 | 6.36978054e-02 5.52917799e-04 1.95528083e-02 47 4.68829527e-01 4.75712167e-01 -3.01515969e-01 | 4.68829527e-01 4.75712167e-01 -3.01515969e-01 48 -2.68322723e-02 -1.01734009e-02 -1.98903863e-02 | -2.68322723e-02 -1.01734009e-02 -1.98903863e-02 49 -2.24006530e+00 2.19451455e+00 -3.25488581e+00 | -2.24006530e+00 2.19451455e+00 -3.25488581e+00 50 4.20524762e-01 3.57945139e-02 -8.01185343e-01 | 4.20524762e-01 3.57945139e-02 -8.01185343e-01 51 -2.59425487e-01 4.87173043e-01 -3.49592360e-01 | -2.59425487e-01 4.87173043e-01 -3.49592360e-01 52 2.19946637e+00 -2.21757172e+00 3.29518305e+00 | 2.19946637e+00 -2.21757172e+00 3.29518305e+00 53 1.01389871e-01 3.20505465e-01 -2.30638721e-01 | 1.01389871e-01 3.20505465e-01 -2.30638721e-01 54 -2.09580634e+00 -4.82357169e+00 -1.46317215e+00 | -2.09580634e+00 -4.82357169e+00 -1.46317215e+00 55 2.09046509e+00 4.83056411e+00 1.47000397e+00 | 2.09046509e+00 4.83056411e+00 1.47000397e+00 56 2.56540388e-02 3.95378319e-02 -1.97293576e-03 | 2.56540388e-02 3.95378319e-02 -1.97293576e-03 57 4.87305615e-01 -1.84227915e-03 -2.56533638e-01 | 4.87305615e-01 -1.84227915e-03 -2.56533638e-01 58 -4.51162033e-01 -5.25626007e-01 4.67201326e-01 | -4.51162033e-01 -5.25626007e-01 4.67201326e-01 59 3.27391178e-02 3.88889492e-02 1.80029011e-02 | 3.27391178e-02 3.88889492e-02 1.80029011e-02 60 -7.26980704e-01 1.84170988e-01 -4.75774988e-02 | -7.26980704e-01 1.84170988e-01 -4.75774988e-02 61 4.28878623e-02 1.13599924e-02 6.63854953e-02 | 4.28878623e-02 1.13599924e-02 6.63854953e-02 62 7.77977675e-01 -2.30117317e-01 8.51366383e-01 | 7.77977675e-01 -2.30117317e-01 8.51366383e-01 63 -5.99189697e-01 -5.62010611e-01 -2.49005862e-01 | -5.99189697e-01 -5.62010611e-01 -2.49005862e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [25, 43, 4, 32, 2, 26, 46, 29, 47, 59, 60, 53, 48, 62, 34, 52, 31, 30, 61, 37, 23, 57, 24, 20, 22, 0, 5, 50, 36, 7, 17, 16, 3, 54, 14, 41, 28, 19, 44, 55, 56, 35, 58, 1, 38, 63, 6, 8, 12, 51, 27, 49, 15, 11, 33, 39, 40, 21, 42, 9, 10, 18, 13, 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)) = -88.7475050677 V(r_1,...,r_N) = -88.7475050677 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 -1.24984687e+01 -6.92832621e+00 -1.83849168e+01 | -1.24984687e+01 -6.92832621e+00 -1.83849168e+01 1 2.34465785e+00 7.50660055e+00 1.83770674e+01 | 2.34465785e+00 7.50660055e+00 1.83770674e+01 2 9.12007309e-01 -9.50721775e-03 -3.72471022e+00 | 9.12007309e-01 -9.50721775e-03 -3.72471022e+00 3 -3.19572421e+00 1.11190325e+01 -8.79255996e+00 | -3.19572421e+00 1.11190325e+01 -8.79255996e+00 4 9.36316082e+00 -4.50572898e+00 1.91094628e+00 | 9.36316082e+00 -4.50572898e+00 1.91094628e+00 5 1.21627610e+01 -2.48137552e+00 -8.99522732e+00 | 1.21627610e+01 -2.48137552e+00 -8.99522732e+00 6 -1.32759850e+01 -7.46652611e+00 -1.28922291e+01 | -1.32759850e+01 -7.46652611e+00 -1.28922291e+01 7 7.90814018e+00 1.39391659e+01 -2.76479376e+00 | 7.90814018e+00 1.39391659e+01 -2.76479376e+00 8 -3.21682230e+01 -1.94183438e+01 -1.07629499e+01 | -3.21682230e+01 -1.94183438e+01 -1.07629499e+01 9 2.66117217e+01 1.27719178e+01 1.58989490e+01 | 2.66117217e+01 1.27719178e+01 1.58989490e+01 10 4.49790198e+00 5.54786404e+00 -4.87771064e+00 | 4.49790198e+00 5.54786404e+00 -4.87771064e+00 11 1.46594028e+01 -5.99944213e+00 -6.28184103e+00 | 1.46594028e+01 -5.99944213e+00 -6.28184103e+00 12 -6.67299589e+00 -4.52746689e+00 -5.54393717e+00 | -6.67299589e+00 -4.52746689e+00 -5.54393717e+00 13 1.96178878e+01 -3.68261719e-01 -4.17326095e+00 | 1.96178878e+01 -3.68261719e-01 -4.17326095e+00 14 2.17874815e+01 -1.64338222e+01 7.43636041e+00 | 2.17874815e+01 -1.64338222e+01 7.43636041e+00 15 -1.50010895e+01 1.08319249e+01 -9.95570241e+00 | -1.50010895e+01 1.08319249e+01 -9.95570241e+00 16 -9.98832107e-01 -4.90952313e+00 -8.81327370e-01 | -9.98832107e-01 -4.90952313e+00 -8.81327370e-01 17 -1.39893107e+01 -6.24260425e+00 9.07945094e+00 | -1.39893107e+01 -6.24260425e+00 9.07945094e+00 18 1.47624525e+01 9.87976174e+00 -9.45629073e+00 | 1.47624525e+01 9.87976174e+00 -9.45629073e+00 19 -1.07786511e+01 8.57754813e+00 -1.07809482e+01 | -1.07786511e+01 8.57754813e+00 -1.07809482e+01 20 -1.59827611e+01 1.08865029e+01 3.73943235e+00 | -1.59827611e+01 1.08865029e+01 3.73943235e+00 21 5.28839391e+00 -1.74547587e+01 -1.10135826e+01 | 5.28839391e+00 -1.74547587e+01 -1.10135826e+01 22 -1.39692664e+01 -1.36517624e+01 -1.14952215e+01 | -1.39692664e+01 -1.36517624e+01 -1.14952215e+01 23 1.02038749e+01 1.45084878e+01 1.17478860e+01 | 1.02038749e+01 1.45084878e+01 1.17478860e+01 24 -1.04820086e+01 -1.43832124e+01 -1.34130674e+01 | -1.04820086e+01 -1.43832124e+01 -1.34130674e+01 25 8.09538209e+00 1.47246923e+01 1.34598346e+01 | 8.09538209e+00 1.47246923e+01 1.34598346e+01 26 -2.29034388e+01 -3.15439528e+01 -1.74795738e+01 | -2.29034388e+01 -3.15439528e+01 -1.74795738e+01 27 2.29101592e+01 3.03362613e+01 1.88399754e+01 | 2.29101592e+01 3.03362613e+01 1.88399754e+01 28 -1.49469973e+01 5.12905191e+00 6.39658380e+00 | -1.49469973e+01 5.12905191e+00 6.39658380e+00 29 1.45156402e+00 3.36762877e-02 -2.20106005e+00 | 1.45156402e+00 3.36762877e-02 -2.20106005e+00 30 6.33142902e+00 -1.65647460e+01 -2.67636333e+00 | 6.33142902e+00 -1.65647460e+01 -2.67636333e+00 31 7.11023065e+00 8.87708549e+00 1.36923447e+01 | 7.11023065e+00 8.87708549e+00 1.36923447e+01 32 2.32496603e+00 1.99806096e+00 -1.54164268e+00 | 2.32496603e+00 1.99806096e+00 -1.54164268e+00 33 -1.07631010e+01 -5.30949262e+00 2.65353661e+00 | -1.07631010e+01 -5.30949262e+00 2.65353661e+00 34 7.74840492e+00 4.39089244e+00 9.80051857e-01 | 7.74840492e+00 4.39089244e+00 9.80051857e-01 35 -1.54053282e-01 -2.36183944e+01 4.30073199e+00 | -1.54053282e-01 -2.36183944e+01 4.30073199e+00 36 6.50952730e+00 -1.11038738e+01 1.26636224e+01 | 6.50952730e+00 -1.11038738e+01 1.26636224e+01 37 -1.35766612e+01 -1.02549953e+01 1.05567490e+01 | -1.35766612e+01 -1.02549953e+01 1.05567490e+01 38 -4.13599249e+00 -9.64704226e+00 -2.75408575e+00 | -4.13599249e+00 -9.64704226e+00 -2.75408575e+00 39 2.83962453e+00 1.18133670e+01 3.78392646e+00 | 2.83962453e+00 1.18133670e+01 3.78392646e+00 40 1.47898983e+00 -4.46945221e+00 4.84348712e+00 | 1.47898983e+00 -4.46945221e+00 4.84348712e+00 41 -1.24739132e+01 -4.61689363e+00 1.13589535e+01 | -1.24739132e+01 -4.61689363e+00 1.13589535e+01 42 3.50205737e+00 -2.10330198e+01 -4.89473716e+00 | 3.50205737e+00 -2.10330198e+01 -4.89473716e+00 43 1.20423335e+01 1.64601524e+01 1.12435866e+01 | 1.20423335e+01 1.64601524e+01 1.12435866e+01 44 -1.32629387e+00 -8.67017532e+00 -1.26436439e+01 | -1.32629387e+00 -8.67017532e+00 -1.26436439e+01 45 -4.76345455e-01 1.06415713e+01 1.11459808e+01 | -4.76345455e-01 1.06415713e+01 1.11459808e+01 46 1.84068633e-01 3.51983350e+00 -1.58458158e+01 | 1.84068633e-01 3.51983350e+00 -1.58458158e+01 47 1.11471866e+01 2.85457976e+00 1.01481113e+01 | 1.11471866e+01 2.85457976e+00 1.01481113e+01 48 -1.29392975e+01 1.34825223e+01 2.26499218e+00 | -1.29392975e+01 1.34825223e+01 2.26499218e+00 49 -7.50251201e+00 6.10104439e+00 -9.03241423e-01 | -7.50251201e+00 6.10104439e+00 -9.03241423e-01 50 -1.04378431e+01 2.78073770e+01 4.50442905e+00 | -1.04378431e+01 2.78073770e+01 4.50442905e+00 51 -1.30734002e+01 2.68646634e+01 -1.39900046e+01 | -1.30734002e+01 2.68646634e+01 -1.39900046e+01 52 -1.75561256e+00 -1.85719562e+00 -2.20699432e+00 | -1.75561256e+00 -1.85719562e+00 -2.20699432e+00 53 2.48636328e+00 8.95163832e+00 1.48395660e+01 | 2.48636328e+00 8.95163832e+00 1.48395660e+01 54 -4.77436660e+00 -8.55407299e+00 -6.33709447e+00 | -4.77436660e+00 -8.55407299e+00 -6.33709447e+00 55 6.46252827e+00 6.56462774e+00 6.88158055e+00 | 6.46252827e+00 6.56462774e+00 6.88158055e+00 56 1.91059022e+01 1.79382142e+00 -3.41524887e+00 | 1.91059022e+01 1.79382142e+00 -3.41524887e+00 57 -7.44745598e+00 1.77322290e+01 -7.36654216e+00 | -7.44745598e+00 1.77322290e+01 -7.36654216e+00 58 3.09966707e+00 -8.43503493e+00 -9.81485617e+00 | 3.09966707e+00 -8.43503493e+00 -9.81485617e+00 59 -3.03367652e+00 9.28793555e+00 1.20072648e+01 | -3.03367652e+00 9.28793555e+00 1.20072648e+01 60 3.90634060e+00 -1.52325302e+01 3.69087467e+00 | 3.90634060e+00 -1.52325302e+01 3.69087467e+00 61 5.75553356e-01 3.90741292e-01 9.27259802e-01 | 5.75553356e-01 3.90741292e-01 9.27259802e-01 62 1.15762395e+01 -2.82634102e+01 1.23958045e+01 | 1.15762395e+01 -2.82634102e+01 1.23958045e+01 63 -2.74085026e-01 -1.36968770e+00 -3.50815847e+00 | -2.74085026e-01 -1.36968770e+00 -3.50815847e+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 = [28, 34, 39, 31, 55, 59, 35, 61, 17, 54, 41, 44, 57, 22, 36, 43, 20, 8, 42, 58, 16, 63, 13, 51, 38, 48, 52, 46, 0, 32, 56, 3, 29, 47, 1, 6, 14, 62, 24, 2, 45, 10, 18, 15, 11, 40, 27, 33, 25, 50, 49, 23, 26, 53, 9, 4, 30, 12, 19, 5, 60, 7, 37, 21] 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)) = -216.772099239 V(r_1,...,r_N) = -216.772099239 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 2.37201414e-01 3.17550710e+00 2.95050463e+00 | 2.37201414e-01 3.17550710e+00 2.95050463e+00 1 1.47304089e+00 -1.39897210e+00 -7.10043121e-01 | 1.47304089e+00 -1.39897210e+00 -7.10043121e-01 2 2.75635214e-01 5.67534630e-02 2.85873149e-01 | 2.75635214e-01 5.67534630e-02 2.85873149e-01 3 -3.14845006e+01 1.59970778e+01 -1.98017762e+01 | -3.14845006e+01 1.59970778e+01 -1.98017762e+01 4 1.15756914e+00 2.80363141e+00 2.65169581e+00 | 1.15756914e+00 2.80363141e+00 2.65169581e+00 5 -5.43252995e-01 1.13239470e+00 -1.55138792e+00 | -5.43252995e-01 1.13239470e+00 -1.55138792e+00 6 -8.68715680e+00 -1.55898192e+01 -1.99653566e+01 | -8.68715680e+00 -1.55898192e+01 -1.99653566e+01 7 9.42732915e+00 4.18674123e+00 2.31656047e+01 | 9.42732915e+00 4.18674123e+00 2.31656047e+01 8 -7.78793129e-01 -1.51851314e+00 -6.79667964e-01 | -7.78793129e-01 -1.51851314e+00 -6.79667964e-01 9 3.36823280e+00 -1.84466037e-01 4.29304680e+00 | 3.36823280e+00 -1.84466037e-01 4.29304680e+00 10 2.83237054e+00 3.79503491e+00 3.87726500e+00 | 2.83237054e+00 3.79503491e+00 3.87726500e+00 11 -9.79225287e+00 1.54658812e-01 -2.40756856e+00 | -9.79225287e+00 1.54658812e-01 -2.40756856e+00 12 -5.80931579e+00 2.48202027e+00 -1.06140832e+00 | -5.80931579e+00 2.48202027e+00 -1.06140832e+00 13 8.56829053e-01 1.05747442e+00 5.37949746e-01 | 8.56829053e-01 1.05747442e+00 5.37949746e-01 14 2.17047172e+01 -1.00378473e+01 2.49000309e+01 | 2.17047172e+01 -1.00378473e+01 2.49000309e+01 15 -8.42464911e+00 6.08554255e+00 -8.35420300e+00 | -8.42464911e+00 6.08554255e+00 -8.35420300e+00 16 -9.83558785e-01 -5.33700103e+00 1.04895006e+00 | -9.83558785e-01 -5.33700103e+00 1.04895006e+00 17 4.57653581e-01 1.29723987e+00 4.18096063e+00 | 4.57653581e-01 1.29723987e+00 4.18096063e+00 18 1.43679050e+00 3.14058939e+00 -2.91087650e+00 | 1.43679050e+00 3.14058939e+00 -2.91087650e+00 19 3.22662627e+00 -1.22429650e+00 1.39639055e+00 | 3.22662627e+00 -1.22429650e+00 1.39639055e+00 20 9.96754911e+00 -2.47663373e+00 -6.60686792e+00 | 9.96754911e+00 -2.47663373e+00 -6.60686792e+00 21 4.98126248e+00 2.57964970e-01 -2.63912176e+00 | 4.98126248e+00 2.57964970e-01 -2.63912176e+00 22 -2.73168978e+00 -2.42409611e+00 -4.53286946e-01 | -2.73168978e+00 -2.42409611e+00 -4.53286946e-01 23 6.41130733e+00 -1.55083585e-01 -6.97517602e-01 | 6.41130733e+00 -1.55083585e-01 -6.97517602e-01 24 -1.51637887e-01 2.57822545e+00 2.20218966e+00 | -1.51637887e-01 2.57822545e+00 2.20218966e+00 25 -3.53723327e-01 -1.44359960e+00 6.61745160e-01 | -3.53723327e-01 -1.44359960e+00 6.61745160e-01 26 -5.42385133e+00 -2.35148865e+00 3.56457674e+00 | -5.42385133e+00 -2.35148865e+00 3.56457674e+00 27 1.16851526e+00 7.51665791e-01 8.90265758e-01 | 1.16851526e+00 7.51665791e-01 8.90265758e-01 28 3.51014875e+00 -1.39690835e+00 -1.35418235e+00 | 3.51014875e+00 -1.39690835e+00 -1.35418235e+00 29 8.54292564e-02 -1.15014404e+00 -8.33812894e-01 | 8.54292564e-02 -1.15014404e+00 -8.33812894e-01 30 -7.14117910e-01 -2.59916768e+00 2.40652761e+00 | -7.14117910e-01 -2.59916768e+00 2.40652761e+00 31 -5.30117009e-01 -4.11674012e+00 2.14981752e-01 | -5.30117009e-01 -4.11674012e+00 2.14981752e-01 32 5.56558291e-01 2.37105242e+00 -1.70009155e+00 | 5.56558291e-01 2.37105242e+00 -1.70009155e+00 33 1.08975947e+00 4.42191467e+00 -3.67873722e+00 | 1.08975947e+00 4.42191467e+00 -3.67873722e+00 34 -7.25501510e-01 -6.89143438e-01 -8.29938205e-02 | -7.25501510e-01 -6.89143438e-01 -8.29938205e-02 35 1.16505178e-01 4.59919237e+00 -4.76496095e-01 | 1.16505178e-01 4.59919237e+00 -4.76496095e-01 36 3.86564652e+00 1.60847308e+00 1.30316082e+00 | 3.86564652e+00 1.60847308e+00 1.30316082e+00 37 -1.39094704e+00 -6.95980176e-01 -3.33730030e+00 | -1.39094704e+00 -6.95980176e-01 -3.33730030e+00 38 3.90811865e+00 2.79024663e+00 -1.99448960e-01 | 3.90811865e+00 2.79024663e+00 -1.99448960e-01 39 -9.05073897e-01 -1.30207543e+00 2.24794301e-01 | -9.05073897e-01 -1.30207543e+00 2.24794301e-01 40 1.42020545e+00 -3.71639817e-01 -2.99741014e+00 | 1.42020545e+00 -3.71639817e-01 -2.99741014e+00 41 -1.03937053e-01 -3.62987437e-01 1.20462764e+00 | -1.03937053e-01 -3.62987437e-01 1.20462764e+00 42 8.37884673e+00 -6.03390242e+00 8.30762621e+00 | 8.37884673e+00 -6.03390242e+00 8.30762621e+00 43 9.75358434e-01 -8.32171869e-01 -9.44831463e-01 | 9.75358434e-01 -8.32171869e-01 -9.44831463e-01 44 -8.54024065e+00 -1.81573330e+01 -8.92884461e+00 | -8.54024065e+00 -1.81573330e+01 -8.92884461e+00 45 4.65658471e+00 2.06813184e+01 7.12934435e+00 | 4.65658471e+00 2.06813184e+01 7.12934435e+00 46 1.48844014e+00 -1.27255456e+00 5.98707587e-01 | 1.48844014e+00 -1.27255456e+00 5.98707587e-01 47 -3.76298162e+00 -7.38179454e+00 1.09861832e+00 | -3.76298162e+00 -7.38179454e+00 1.09861832e+00 48 -1.28028003e+00 8.97962600e-01 1.40363003e+00 | -1.28028003e+00 8.97962600e-01 1.40363003e+00 49 -6.65468720e-01 1.29473675e+00 -1.26516980e+00 | -6.65468720e-01 1.29473675e+00 -1.26516980e+00 50 -9.67206788e-01 8.35845982e-01 1.05771609e+00 | -9.67206788e-01 8.35845982e-01 1.05771609e+00 51 3.74254580e+00 -5.91017050e+00 2.73483461e+00 | 3.74254580e+00 -5.91017050e+00 2.73483461e+00 52 -3.96988592e+00 8.77175804e-01 -3.81261537e+00 | -3.96988592e+00 8.77175804e-01 -3.81261537e+00 53 4.12488923e-01 1.47427473e+00 2.10352683e+00 | 4.12488923e-01 1.47427473e+00 2.10352683e+00 54 2.53714286e+00 -2.38786569e+00 1.17507956e+00 | 2.53714286e+00 -2.38786569e+00 1.17507956e+00 55 3.32497598e+00 -4.34240658e+00 -6.05278746e-01 | 3.32497598e+00 -4.34240658e+00 -6.05278746e-01 56 -1.88962489e+00 5.75004745e-01 2.18601115e-01 | -1.88962489e+00 5.75004745e-01 2.18601115e-01 57 4.33109248e+00 -1.02050751e+01 -1.37763454e+01 | 4.33109248e+00 -1.02050751e+01 -1.37763454e+01 58 4.54251990e-01 3.12866303e+00 -4.46223165e+00 | 4.54251990e-01 3.12866303e+00 -4.46223165e+00 59 2.12299036e-01 2.23930497e+00 -4.02805186e-01 | 2.12299036e-01 2.23930497e+00 -4.02805186e-01 60 -1.03694659e+01 -7.05081886e+00 -7.00709380e+00 | -1.03694659e+01 -7.05081886e+00 -7.00709380e+00 61 9.14439442e+00 1.43720608e+01 4.31901089e+00 | 9.14439442e+00 1.43720608e+01 4.31901089e+00 62 -1.73892363e+01 -1.47399679e+00 7.65912662e-01 | -1.73892363e+01 -1.47399679e+00 7.65912662e-01 63 5.17504470e+00 1.07549442e+01 1.08310221e+01 | 5.17504470e+00 1.07549442e+01 1.08310221e+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.