!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) 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. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 Supported species : Cu H random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.11907588905 2^p V(r_1,...,r_N) = -4.11907588905 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44617010e+00 -1.97627290e+00 -2.28878749e+00 | -1.44617010e+00 -1.97627290e+00 -2.28878749e+00 1 1.09323883e+00 7.03035057e-01 -5.90994354e-01 | 1.09323883e+00 7.03035057e-01 -5.90994354e-01 2 1.05312417e+00 -8.66450733e-01 1.25493212e+00 | 1.05312417e+00 -8.66450733e-01 1.25493212e+00 3 -7.00192910e-01 2.13968857e+00 1.62484973e+00 | -7.00192910e-01 2.13968857e+00 1.62484973e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.21895702661 2^p V(r_1,...,r_N) = -4.21895702661 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.05066890e-01 5.28067955e-01 4.99166512e-01 | 8.05066890e-01 5.28067955e-01 4.99166512e-01 1 7.15430705e-02 3.12208196e-01 -1.22939645e+00 | 7.15430705e-02 3.12208196e-01 -1.22939645e+00 2 1.11013892e+00 -1.81053219e+00 2.92319068e-01 | 1.11013892e+00 -1.81053219e+00 2.92319068e-01 3 -1.98674888e+00 9.70256041e-01 4.37910869e-01 | -1.98674888e+00 9.70256041e-01 4.37910869e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.8076000532 2^p V(r_1,...,r_N) = -4.8076000532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.04132296e-01 -4.39585343e-02 -3.16176985e-02 | 3.04132296e-01 -4.39585343e-02 -3.16176985e-02 1 3.42007450e-01 5.62243812e-01 -8.58703810e-01 | 3.42007450e-01 5.62243812e-01 -8.58703810e-01 2 1.75848995e-01 -9.16947923e-01 4.15144108e-01 | 1.75848995e-01 -9.16947923e-01 4.15144108e-01 3 -8.21988741e-01 3.98662646e-01 4.75177400e-01 | -8.21988741e-01 3.98662646e-01 4.75177400e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.99271186042 2^p V(r_1,...,r_N) = -3.99271186042 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13395947e+00 -1.09776600e+00 -1.89063058e+00 | -1.13395947e+00 -1.09776600e+00 -1.89063058e+00 1 8.43498534e-01 1.11128612e+00 -1.10310265e+00 | 8.43498534e-01 1.11128612e+00 -1.10310265e+00 2 2.10241218e+00 -2.04027766e+00 1.48047283e+00 | 2.10241218e+00 -2.04027766e+00 1.48047283e+00 3 -1.81195124e+00 2.02675754e+00 1.51326040e+00 | -1.81195124e+00 2.02675754e+00 1.51326040e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.6576121207 2^p V(r_1,...,r_N) = -2.6576121207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65039876e+00 -2.30264067e+00 -2.14886394e+00 | -1.65039876e+00 -2.30264067e+00 -2.14886394e+00 1 3.42009529e+00 3.66589697e-01 -2.71595532e+00 | 3.42009529e+00 3.66589697e-01 -2.71595532e+00 2 1.38423295e+00 -1.51268512e+00 1.01636360e+00 | 1.38423295e+00 -1.51268512e+00 1.01636360e+00 3 -3.15392948e+00 3.44873610e+00 3.84845566e+00 | -3.15392948e+00 3.44873610e+00 3.84845566e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.1587518649 2^p V(r_1,...,r_N) = -3.1587518649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.77205526e+00 -3.70746243e+00 -2.14520580e+00 | -1.77205526e+00 -3.70746243e+00 -2.14520580e+00 1 2.63732535e+00 1.71251483e+00 -1.55353976e+00 | 2.63732535e+00 1.71251483e+00 -1.55353976e+00 2 5.91145132e-01 4.47671791e-02 5.73063436e-01 | 5.91145132e-01 4.47671791e-02 5.73063436e-01 3 -1.45641522e+00 1.95018042e+00 3.12568212e+00 | -1.45641522e+00 1.95018042e+00 3.12568212e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.03998059325 2^p V(r_1,...,r_N) = -3.03998059325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44763867e+00 -1.24456012e+00 -2.80044780e+00 | -2.44763867e+00 -1.24456012e+00 -2.80044780e+00 1 1.06471993e+00 1.98857172e+00 -1.52703287e+00 | 1.06471993e+00 1.98857172e+00 -1.52703287e+00 2 3.33004361e+00 -2.73654052e+00 3.11300361e+00 | 3.33004361e+00 -2.73654052e+00 3.11300361e+00 3 -1.94712488e+00 1.99252893e+00 1.21447706e+00 | -1.94712488e+00 1.99252893e+00 1.21447706e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 248.680147827 2^p V(r_1,...,r_N) = 275.737999669 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.88021963e+00 -5.07882334e+00 -6.98805724e-01 | 7.19824475e+00 -5.24827639e+00 -7.37848494e-01 ERR 1 -6.33641077e+00 8.17586445e+00 1.99107917e-01 | -6.61331045e+00 8.55292566e+00 2.13874893e-01 ERR 2 -4.32819445e+00 -5.57168122e+00 -1.78547520e+00 | -4.48783276e+00 -5.84231865e+00 -1.89888654e+00 ERR 3 3.78438559e+00 2.47464010e+00 2.28517301e+00 | 3.90289846e+00 2.53766938e+00 2.42286014e+00 ERR 4 6.88021963e+00 -5.07882334e+00 -6.98805724e-01 | 7.19824475e+00 -5.24827639e+00 -7.37848494e-01 ERR 5 -6.33641077e+00 8.17586445e+00 1.99107917e-01 | -6.61331045e+00 8.55292566e+00 2.13874893e-01 ERR 6 -4.32819445e+00 -5.57168122e+00 -1.78547520e+00 | -4.48783276e+00 -5.84231865e+00 -1.89888654e+00 ERR 7 3.78438559e+00 2.47464010e+00 2.28517301e+00 | 3.90289846e+00 2.53766938e+00 2.42286014e+00 ERR 8 6.88021963e+00 -5.07882334e+00 -6.98805724e-01 | 7.19824475e+00 -5.24827639e+00 -7.37848494e-01 ERR 9 -6.33641077e+00 8.17586445e+00 1.99107917e-01 | -6.61331045e+00 8.55292566e+00 2.13874893e-01 ERR 10 -4.32819445e+00 -5.57168122e+00 -1.78547520e+00 | -4.48783276e+00 -5.84231865e+00 -1.89888654e+00 ERR 11 3.78438559e+00 2.47464010e+00 2.28517301e+00 | 3.90289846e+00 2.53766938e+00 2.42286014e+00 ERR 12 6.88021963e+00 -5.07882334e+00 -6.98805724e-01 | 7.19824475e+00 -5.24827639e+00 -7.37848494e-01 ERR 13 -6.33641077e+00 8.17586445e+00 1.99107917e-01 | -6.61331045e+00 8.55292566e+00 2.13874893e-01 ERR 14 -4.32819445e+00 -5.57168122e+00 -1.78547520e+00 | -4.48783276e+00 -5.84231865e+00 -1.89888654e+00 ERR 15 3.78438559e+00 2.47464010e+00 2.28517301e+00 | 3.90289846e+00 2.53766938e+00 2.42286014e+00 ERR 16 6.88021963e+00 -5.07882334e+00 -6.98805724e-01 | 7.19824475e+00 -5.24827639e+00 -7.37848494e-01 ERR 17 -6.33641077e+00 8.17586445e+00 1.99107917e-01 | -6.61331045e+00 8.55292566e+00 2.13874893e-01 ERR 18 -4.32819445e+00 -5.57168122e+00 -1.78547520e+00 | -4.48783276e+00 -5.84231865e+00 -1.89888654e+00 ERR 19 3.78438559e+00 2.47464010e+00 2.28517301e+00 | 3.90289846e+00 2.53766938e+00 2.42286014e+00 ERR 20 6.88021963e+00 -5.07882334e+00 -6.98805724e-01 | 7.19824475e+00 -5.24827639e+00 -7.37848494e-01 ERR 21 -6.33641077e+00 8.17586445e+00 1.99107917e-01 | -6.61331045e+00 8.55292566e+00 2.13874893e-01 ERR 22 -4.32819445e+00 -5.57168122e+00 -1.78547520e+00 | -4.48783276e+00 -5.84231865e+00 -1.89888654e+00 ERR 23 3.78438559e+00 2.47464010e+00 2.28517301e+00 | 3.90289846e+00 2.53766938e+00 2.42286014e+00 ERR 24 6.88021963e+00 -5.07882334e+00 -6.98805724e-01 | 7.19824475e+00 -5.24827639e+00 -7.37848494e-01 ERR 25 -6.33641077e+00 8.17586445e+00 1.99107917e-01 | -6.61331045e+00 8.55292566e+00 2.13874893e-01 ERR 26 -4.32819445e+00 -5.57168122e+00 -1.78547520e+00 | -4.48783276e+00 -5.84231865e+00 -1.89888654e+00 ERR 27 3.78438559e+00 2.47464010e+00 2.28517301e+00 | 3.90289846e+00 2.53766938e+00 2.42286014e+00 ERR 28 6.88021963e+00 -5.07882334e+00 -6.98805724e-01 | 7.19824475e+00 -5.24827639e+00 -7.37848494e-01 ERR 29 -6.33641077e+00 8.17586445e+00 1.99107917e-01 | -6.61331045e+00 8.55292566e+00 2.13874893e-01 ERR 30 -4.32819445e+00 -5.57168122e+00 -1.78547520e+00 | -4.48783276e+00 -5.84231865e+00 -1.89888654e+00 ERR 31 3.78438559e+00 2.47464010e+00 2.28517301e+00 | 3.90289846e+00 2.53766938e+00 2.42286014e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47.9661432434 2^p V(r_1,...,r_N) = 54.8380851547 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.10980473e+00 -2.39924780e+00 -1.31054373e+01 | -4.45964164e+00 -2.63297537e+00 -1.38184696e+01 ERR 1 3.62732296e+00 2.81639080e+00 -1.10155256e+01 | 3.93310643e+00 3.06559562e+00 -1.15143085e+01 ERR 2 2.79157825e+00 -1.74909470e+00 1.16421473e+01 | 3.05858218e+00 -1.88986027e+00 1.21679028e+01 ERR 3 -2.30909649e+00 1.33195170e+00 1.24788156e+01 | -2.53204697e+00 1.45724002e+00 1.31648753e+01 ERR 4 -4.10980473e+00 -2.39924780e+00 -1.31054373e+01 | -4.45964164e+00 -2.63297537e+00 -1.38184696e+01 ERR 5 3.62732296e+00 2.81639080e+00 -1.10155256e+01 | 3.93310643e+00 3.06559562e+00 -1.15143085e+01 ERR 6 2.79157825e+00 -1.74909470e+00 1.16421473e+01 | 3.05858218e+00 -1.88986027e+00 1.21679028e+01 ERR 7 -2.30909649e+00 1.33195170e+00 1.24788156e+01 | -2.53204697e+00 1.45724002e+00 1.31648753e+01 ERR 8 -4.10980473e+00 -2.39924780e+00 -1.31054373e+01 | -4.45964164e+00 -2.63297537e+00 -1.38184696e+01 ERR 9 3.62732296e+00 2.81639080e+00 -1.10155256e+01 | 3.93310643e+00 3.06559562e+00 -1.15143085e+01 ERR 10 2.79157825e+00 -1.74909470e+00 1.16421473e+01 | 3.05858218e+00 -1.88986027e+00 1.21679028e+01 ERR 11 -2.30909649e+00 1.33195170e+00 1.24788156e+01 | -2.53204697e+00 1.45724002e+00 1.31648753e+01 ERR 12 -4.10980473e+00 -2.39924780e+00 -1.31054373e+01 | -4.45964164e+00 -2.63297537e+00 -1.38184696e+01 ERR 13 3.62732296e+00 2.81639080e+00 -1.10155256e+01 | 3.93310643e+00 3.06559562e+00 -1.15143085e+01 ERR 14 2.79157825e+00 -1.74909470e+00 1.16421473e+01 | 3.05858218e+00 -1.88986027e+00 1.21679028e+01 ERR 15 -2.30909649e+00 1.33195170e+00 1.24788156e+01 | -2.53204697e+00 1.45724002e+00 1.31648753e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49.429232976 2^p V(r_1,...,r_N) = 56.4153002434 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.52858417e+00 -1.21903080e+01 3.46060797e+00 | 3.85594747e+00 -1.27984385e+01 3.75426568e+00 ERR 1 1.01778521e-01 1.26112522e+01 2.43445806e+00 | 1.50605637e-01 1.32155208e+01 2.64301385e+00 ERR 2 -2.94452217e+00 -1.19212353e+01 -4.27808875e+00 | -3.22870463e+00 -1.24934242e+01 -4.66905363e+00 ERR 3 -6.85840515e-01 1.15002911e+01 -1.61697728e+00 | -7.77848469e-01 1.20763419e+01 -1.72822590e+00 ERR 4 3.52858417e+00 -1.21903080e+01 3.46060797e+00 | 3.85594747e+00 -1.27984385e+01 3.75426568e+00 ERR 5 1.01778521e-01 1.26112522e+01 2.43445806e+00 | 1.50605637e-01 1.32155208e+01 2.64301385e+00 ERR 6 -2.94452217e+00 -1.19212353e+01 -4.27808875e+00 | -3.22870463e+00 -1.24934242e+01 -4.66905363e+00 ERR 7 -6.85840515e-01 1.15002911e+01 -1.61697728e+00 | -7.77848469e-01 1.20763419e+01 -1.72822590e+00 ERR 8 3.52858417e+00 -1.21903080e+01 3.46060797e+00 | 3.85594747e+00 -1.27984385e+01 3.75426568e+00 ERR 9 1.01778521e-01 1.26112522e+01 2.43445806e+00 | 1.50605637e-01 1.32155208e+01 2.64301385e+00 ERR 10 -2.94452217e+00 -1.19212353e+01 -4.27808875e+00 | -3.22870463e+00 -1.24934242e+01 -4.66905363e+00 ERR 11 -6.85840515e-01 1.15002911e+01 -1.61697728e+00 | -7.77848469e-01 1.20763419e+01 -1.72822590e+00 ERR 12 3.52858417e+00 -1.21903080e+01 3.46060797e+00 | 3.85594747e+00 -1.27984385e+01 3.75426568e+00 ERR 13 1.01778521e-01 1.26112522e+01 2.43445806e+00 | 1.50605637e-01 1.32155208e+01 2.64301385e+00 ERR 14 -2.94452217e+00 -1.19212353e+01 -4.27808875e+00 | -3.22870463e+00 -1.24934242e+01 -4.66905363e+00 ERR 15 -6.85840515e-01 1.15002911e+01 -1.61697728e+00 | -7.77848469e-01 1.20763419e+01 -1.72822590e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.34795510846 2^p V(r_1,...,r_N) = 9.58528662419 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.55184871e-01 -6.27407711e+00 -6.37591842e+00 | -2.23206293e-01 -6.62652825e+00 -6.92815045e+00 ERR 1 4.30098860e+00 8.48781356e+00 -1.08797969e+01 | 4.64329942e+00 8.96091232e+00 -1.14433789e+01 ERR 2 9.99945334e-01 -8.62581735e+00 5.53820501e+00 | 1.03994509e+00 -9.13531785e+00 6.02548978e+00 ERR 3 -5.04574906e+00 6.41208091e+00 1.17175103e+01 | -5.46003822e+00 6.80093378e+00 1.23460396e+01 ERR 4 -2.55184871e-01 -6.27407711e+00 -6.37591842e+00 | -2.23206293e-01 -6.62652825e+00 -6.92815045e+00 ERR 5 4.30098860e+00 8.48781356e+00 -1.08797969e+01 | 4.64329942e+00 8.96091232e+00 -1.14433789e+01 ERR 6 9.99945334e-01 -8.62581735e+00 5.53820501e+00 | 1.03994509e+00 -9.13531785e+00 6.02548978e+00 ERR 7 -5.04574906e+00 6.41208091e+00 1.17175103e+01 | -5.46003822e+00 6.80093378e+00 1.23460396e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49.5995765323 2^p V(r_1,...,r_N) = 56.5844751909 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.26955214e+01 -4.52449099e+00 -3.46037581e+00 | -1.33258840e+01 -4.90348001e+00 -3.77404834e+00 ERR 1 1.23788283e+01 2.63435001e+00 -2.40563945e+00 | 1.29403940e+01 2.86764649e+00 -2.58656340e+00 ERR 2 1.24745709e+01 -1.57070739e+00 1.99111749e+00 | 1.31260303e+01 -1.70190540e+00 2.16089429e+00 ERR 3 -1.21578778e+01 3.46084837e+00 3.87489776e+00 | -1.27405403e+01 3.73773892e+00 4.19971745e+00 ERR 4 -1.26955214e+01 -4.52449099e+00 -3.46037581e+00 | -1.33258840e+01 -4.90348001e+00 -3.77404834e+00 ERR 5 1.23788283e+01 2.63435001e+00 -2.40563945e+00 | 1.29403940e+01 2.86764649e+00 -2.58656340e+00 ERR 6 1.24745709e+01 -1.57070739e+00 1.99111749e+00 | 1.31260303e+01 -1.70190540e+00 2.16089429e+00 ERR 7 -1.21578778e+01 3.46084837e+00 3.87489776e+00 | -1.27405403e+01 3.73773892e+00 4.19971745e+00 ERR 8 -1.26955214e+01 -4.52449099e+00 -3.46037581e+00 | -1.33258840e+01 -4.90348001e+00 -3.77404834e+00 ERR 9 1.23788283e+01 2.63435001e+00 -2.40563945e+00 | 1.29403940e+01 2.86764649e+00 -2.58656340e+00 ERR 10 1.24745709e+01 -1.57070739e+00 1.99111749e+00 | 1.31260303e+01 -1.70190540e+00 2.16089429e+00 ERR 11 -1.21578778e+01 3.46084837e+00 3.87489776e+00 | -1.27405403e+01 3.73773892e+00 4.19971745e+00 ERR 12 -1.26955214e+01 -4.52449099e+00 -3.46037581e+00 | -1.33258840e+01 -4.90348001e+00 -3.77404834e+00 ERR 13 1.23788283e+01 2.63435001e+00 -2.40563945e+00 | 1.29403940e+01 2.86764649e+00 -2.58656340e+00 ERR 14 1.24745709e+01 -1.57070739e+00 1.99111749e+00 | 1.31260303e+01 -1.70190540e+00 2.16089429e+00 ERR 15 -1.21578778e+01 3.46084837e+00 3.87489776e+00 | -1.27405403e+01 3.73773892e+00 4.19971745e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.95423818754 2^p V(r_1,...,r_N) = 10.2041548514 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.28763982e+00 -1.66396959e+00 -9.47059543e+00 | -9.74134622e+00 -1.79117290e+00 -1.00844297e+01 ERR 1 1.00640685e+01 4.13194275e+00 -7.94134574e+00 | 1.06193084e+01 4.45838163e+00 -8.37294219e+00 ERR 2 6.13400819e+00 -3.41418769e+00 1.19314308e+01 | 6.52759641e+00 -3.74180844e+00 1.25211175e+01 ERR 3 -6.91043689e+00 9.46214523e-01 5.48051038e+00 | -7.40555859e+00 1.07459971e+00 5.93625437e+00 ERR 4 -9.28763982e+00 -1.66396959e+00 -9.47059543e+00 | -9.74134622e+00 -1.79117290e+00 -1.00844297e+01 ERR 5 1.00640685e+01 4.13194275e+00 -7.94134574e+00 | 1.06193084e+01 4.45838163e+00 -8.37294219e+00 ERR 6 6.13400819e+00 -3.41418769e+00 1.19314308e+01 | 6.52759641e+00 -3.74180844e+00 1.25211175e+01 ERR 7 -6.91043689e+00 9.46214523e-01 5.48051038e+00 | -7.40555859e+00 1.07459971e+00 5.93625437e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.871512872 2^p V(r_1,...,r_N) = 7.98634863582 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.75966533e+00 -7.47037040e+00 6.55155613e-01 | -7.21632366e+00 -7.98379330e+00 7.76408308e-01 ERR 1 6.29534098e+00 6.81419371e+00 6.10648912e-03 | 6.77032194e+00 7.34337655e+00 -3.24830414e-02 ERR 2 7.69597155e+00 -6.52467701e+00 -2.65013860e-01 | 8.20484555e+00 -7.01928596e+00 -2.78893687e-01 ERR 3 -7.23164720e+00 7.18085370e+00 -3.96248242e-01 | -7.75884384e+00 7.65970270e+00 -4.65031579e-01 ERR 4 -6.75966533e+00 -7.47037040e+00 6.55155613e-01 | -7.21632366e+00 -7.98379330e+00 7.76408308e-01 ERR 5 6.29534098e+00 6.81419371e+00 6.10648912e-03 | 6.77032194e+00 7.34337655e+00 -3.24830414e-02 ERR 6 7.69597155e+00 -6.52467701e+00 -2.65013860e-01 | 8.20484555e+00 -7.01928596e+00 -2.78893687e-01 ERR 7 -7.23164720e+00 7.18085370e+00 -3.96248242e-01 | -7.75884384e+00 7.65970270e+00 -4.65031579e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu H, PBC = TTT (Configuration in file "config-CuH-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.33625147242 2^p V(r_1,...,r_N) = -3.33625147242 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.17144314e+00 1.24666968e+00 2.40696412e+00 | 1.17144314e+00 1.24666968e+00 2.40696412e+00 1 -5.03458680e-01 -1.41442980e+00 1.70125704e+00 | -5.03458680e-01 -1.41442980e+00 1.70125704e+00 2 2.75626189e-01 2.94614499e-01 -2.50344604e+00 | 2.75626189e-01 2.94614499e-01 -2.50344604e+00 3 -9.43610650e-01 -1.26854374e-01 -1.60477513e+00 | -9.43610650e-01 -1.26854374e-01 -1.60477513e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu H, PBC = TTF (Configuration in file "config-CuH-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.09919777311 2^p V(r_1,...,r_N) = -3.09919777311 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.71160199e-01 1.62585990e+00 9.28903353e-01 | 7.71160199e-01 1.62585990e+00 9.28903353e-01 1 8.20004696e-01 -2.27080439e+00 -3.84259180e-01 | 8.20004696e-01 -2.27080439e+00 -3.84259180e-01 2 -1.00529521e+00 2.59503454e+00 -1.37269677e+00 | -1.00529521e+00 2.59503454e+00 -1.37269677e+00 3 -5.85869690e-01 -1.95009006e+00 8.28052594e-01 | -5.85869690e-01 -1.95009006e+00 8.28052594e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu H, PBC = TFT (Configuration in file "config-CuH-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.26500393884 2^p V(r_1,...,r_N) = -3.26500393884 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.15165878e+00 8.00910186e-01 6.09574629e-01 | 1.15165878e+00 8.00910186e-01 6.09574629e-01 1 -2.40475664e+00 8.31806117e-01 2.75193453e-01 | -2.40475664e+00 8.31806117e-01 2.75193453e-01 2 -3.51220323e-01 -8.99873442e-01 7.44480854e-01 | -3.51220323e-01 -8.99873442e-01 7.44480854e-01 3 1.60431818e+00 -7.32842861e-01 -1.62924894e+00 | 1.60431818e+00 -7.32842861e-01 -1.62924894e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu H, PBC = TFF (Configuration in file "config-CuH-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.5748233281 2^p V(r_1,...,r_N) = -2.5748233281 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.64464590e-01 2.23483444e+00 2.05620361e+00 | 9.64464590e-01 2.23483444e+00 2.05620361e+00 1 -2.21218089e-02 -2.62315640e+00 9.75421185e-01 | -2.21218089e-02 -2.62315640e+00 9.75421185e-01 2 6.87134941e-02 1.83012363e+00 -1.84490236e+00 | 6.87134941e-02 1.83012363e+00 -1.84490236e+00 3 -1.01105627e+00 -1.44180167e+00 -1.18672244e+00 | -1.01105627e+00 -1.44180167e+00 -1.18672244e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu H, PBC = FTT (Configuration in file "config-CuH-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.57474587548 2^p V(r_1,...,r_N) = -2.57474587548 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.76364979e-01 1.87899362e+00 6.48530399e-01 | 6.76364979e-01 1.87899362e+00 6.48530399e-01 1 -7.24209723e-01 -8.97756273e-01 6.07886797e-02 | -7.24209723e-01 -8.97756273e-01 6.07886797e-02 2 -1.39562423e+00 1.44958436e+00 -2.97397618e-01 | -1.39562423e+00 1.44958436e+00 -2.97397618e-01 3 1.44346897e+00 -2.43082170e+00 -4.11921460e-01 | 1.44346897e+00 -2.43082170e+00 -4.11921460e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu H, PBC = FTF (Configuration in file "config-CuH-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.80251955252 2^p V(r_1,...,r_N) = -2.80251955252 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.42194386e+00 1.70250989e-01 -5.21616796e-01 | 1.42194386e+00 1.70250989e-01 -5.21616796e-01 1 -2.32912655e+00 -9.80676405e-01 1.47971284e+00 | -2.32912655e+00 -9.80676405e-01 1.47971284e+00 2 -2.07804614e+00 1.34395176e+00 -5.01173780e-01 | -2.07804614e+00 1.34395176e+00 -5.01173780e-01 3 2.98522883e+00 -5.33526342e-01 -4.56922267e-01 | 2.98522883e+00 -5.33526342e-01 -4.56922267e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu H, PBC = FFT (Configuration in file "config-CuH-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.80686341342 2^p V(r_1,...,r_N) = -2.80686341342 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.91816009e+00 1.03675152e+00 4.44390829e-01 | 1.91816009e+00 1.03675152e+00 4.44390829e-01 1 -2.16575172e+00 -1.34804749e+00 1.34288433e+00 | -2.16575172e+00 -1.34804749e+00 1.34288433e+00 2 -2.38770644e+00 1.19997046e+00 -8.00023445e-01 | -2.38770644e+00 1.19997046e+00 -8.00023445e-01 3 2.63529807e+00 -8.88674489e-01 -9.87251714e-01 | 2.63529807e+00 -8.88674489e-01 -9.87251714e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to This is an error in the implementation of the model.