!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 Supported species : Cu Ta 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=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)) = 11.886750970313093 2^p V(r_1,...,r_N) = 11.886750970313138 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 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 | 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 1 -1.68210055e+01 5.83970210e+00 2.05637121e+00 | -1.68210055e+01 5.83970210e+00 2.05637121e+00 2 -2.03240183e+00 5.83122557e+00 -4.15243897e+00 | -2.03240183e+00 5.83122557e+00 -4.15243897e+00 3 8.75234205e+00 5.49297585e-01 4.96344286e+00 | 8.75234205e+00 5.49297585e-01 4.96344286e+00 4 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 | 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 5 -1.68210055e+01 5.83970210e+00 2.05637121e+00 | -1.68210055e+01 5.83970210e+00 2.05637121e+00 6 -2.03240183e+00 5.83122557e+00 -4.15243897e+00 | -2.03240183e+00 5.83122557e+00 -4.15243897e+00 7 8.75234205e+00 5.49297585e-01 4.96344286e+00 | 8.75234205e+00 5.49297585e-01 4.96344286e+00 8 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 | 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 9 -1.68210055e+01 5.83970210e+00 2.05637121e+00 | -1.68210055e+01 5.83970210e+00 2.05637121e+00 10 -2.03240183e+00 5.83122557e+00 -4.15243897e+00 | -2.03240183e+00 5.83122557e+00 -4.15243897e+00 11 8.75234205e+00 5.49297585e-01 4.96344286e+00 | 8.75234205e+00 5.49297585e-01 4.96344286e+00 12 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 | 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 13 -1.68210055e+01 5.83970210e+00 2.05637121e+00 | -1.68210055e+01 5.83970210e+00 2.05637121e+00 14 -2.03240183e+00 5.83122557e+00 -4.15243897e+00 | -2.03240183e+00 5.83122557e+00 -4.15243897e+00 15 8.75234205e+00 5.49297585e-01 4.96344286e+00 | 8.75234205e+00 5.49297585e-01 4.96344286e+00 16 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 | 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 17 -1.68210055e+01 5.83970210e+00 2.05637121e+00 | -1.68210055e+01 5.83970210e+00 2.05637121e+00 18 -2.03240183e+00 5.83122557e+00 -4.15243897e+00 | -2.03240183e+00 5.83122557e+00 -4.15243897e+00 19 8.75234205e+00 5.49297585e-01 4.96344286e+00 | 8.75234205e+00 5.49297585e-01 4.96344286e+00 20 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 | 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 21 -1.68210055e+01 5.83970210e+00 2.05637121e+00 | -1.68210055e+01 5.83970210e+00 2.05637121e+00 22 -2.03240183e+00 5.83122557e+00 -4.15243897e+00 | -2.03240183e+00 5.83122557e+00 -4.15243897e+00 23 8.75234205e+00 5.49297585e-01 4.96344286e+00 | 8.75234205e+00 5.49297585e-01 4.96344286e+00 24 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 | 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 25 -1.68210055e+01 5.83970210e+00 2.05637121e+00 | -1.68210055e+01 5.83970210e+00 2.05637121e+00 26 -2.03240183e+00 5.83122557e+00 -4.15243897e+00 | -2.03240183e+00 5.83122557e+00 -4.15243897e+00 27 8.75234205e+00 5.49297585e-01 4.96344286e+00 | 8.75234205e+00 5.49297585e-01 4.96344286e+00 28 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 | 1.01010653e+01 -1.22202253e+01 -2.86737510e+00 29 -1.68210055e+01 5.83970210e+00 2.05637121e+00 | -1.68210055e+01 5.83970210e+00 2.05637121e+00 30 -2.03240183e+00 5.83122557e+00 -4.15243897e+00 | -2.03240183e+00 5.83122557e+00 -4.15243897e+00 31 8.75234205e+00 5.49297585e-01 4.96344286e+00 | 8.75234205e+00 5.49297585e-01 4.96344286e+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=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)) = 1.6232908078805668 2^p V(r_1,...,r_N) = 1.6232908078805597 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 -4.23605368e+00 3.93786810e+00 -1.10056051e+01 | -4.23605368e+00 3.93786810e+00 -1.10056051e+01 1 -3.00259988e+00 -1.85081327e+00 -1.52768412e+01 | -3.00259988e+00 -1.85081327e+00 -1.52768412e+01 2 -4.09388773e+00 -3.29613608e+00 1.14367405e+01 | -4.09388773e+00 -3.29613608e+00 1.14367405e+01 3 1.13325413e+01 1.20908125e+00 1.48457058e+01 | 1.13325413e+01 1.20908125e+00 1.48457058e+01 4 -4.23605368e+00 3.93786810e+00 -1.10056051e+01 | -4.23605368e+00 3.93786810e+00 -1.10056051e+01 5 -3.00259988e+00 -1.85081327e+00 -1.52768412e+01 | -3.00259988e+00 -1.85081327e+00 -1.52768412e+01 6 -4.09388773e+00 -3.29613608e+00 1.14367405e+01 | -4.09388773e+00 -3.29613608e+00 1.14367405e+01 7 1.13325413e+01 1.20908125e+00 1.48457058e+01 | 1.13325413e+01 1.20908125e+00 1.48457058e+01 8 -4.23605368e+00 3.93786810e+00 -1.10056051e+01 | -4.23605368e+00 3.93786810e+00 -1.10056051e+01 9 -3.00259988e+00 -1.85081327e+00 -1.52768412e+01 | -3.00259988e+00 -1.85081327e+00 -1.52768412e+01 10 -4.09388773e+00 -3.29613608e+00 1.14367405e+01 | -4.09388773e+00 -3.29613608e+00 1.14367405e+01 11 1.13325413e+01 1.20908125e+00 1.48457058e+01 | 1.13325413e+01 1.20908125e+00 1.48457058e+01 12 -4.23605368e+00 3.93786810e+00 -1.10056051e+01 | -4.23605368e+00 3.93786810e+00 -1.10056051e+01 13 -3.00259988e+00 -1.85081327e+00 -1.52768412e+01 | -3.00259988e+00 -1.85081327e+00 -1.52768412e+01 14 -4.09388773e+00 -3.29613608e+00 1.14367405e+01 | -4.09388773e+00 -3.29613608e+00 1.14367405e+01 15 1.13325413e+01 1.20908125e+00 1.48457058e+01 | 1.13325413e+01 1.20908125e+00 1.48457058e+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=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)) = 24.543107936224946 2^p V(r_1,...,r_N) = 24.543107936224903 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 1.25156582e+01 -1.81130524e+01 -1.07738513e+01 | 1.25156582e+01 -1.81130524e+01 -1.07738513e+01 1 -1.42630895e+01 1.53830057e+01 -2.42257028e+00 | -1.42630895e+01 1.53830057e+01 -2.42257028e+00 2 -1.62014730e+01 -1.77704377e+01 6.13600868e+00 | -1.62014730e+01 -1.77704377e+01 6.13600868e+00 3 1.79489044e+01 2.05004843e+01 7.06041290e+00 | 1.79489044e+01 2.05004843e+01 7.06041290e+00 4 1.25156582e+01 -1.81130524e+01 -1.07738513e+01 | 1.25156582e+01 -1.81130524e+01 -1.07738513e+01 5 -1.42630895e+01 1.53830057e+01 -2.42257028e+00 | -1.42630895e+01 1.53830057e+01 -2.42257028e+00 6 -1.62014730e+01 -1.77704377e+01 6.13600868e+00 | -1.62014730e+01 -1.77704377e+01 6.13600868e+00 7 1.79489044e+01 2.05004843e+01 7.06041290e+00 | 1.79489044e+01 2.05004843e+01 7.06041290e+00 8 1.25156582e+01 -1.81130524e+01 -1.07738513e+01 | 1.25156582e+01 -1.81130524e+01 -1.07738513e+01 9 -1.42630895e+01 1.53830057e+01 -2.42257028e+00 | -1.42630895e+01 1.53830057e+01 -2.42257028e+00 10 -1.62014730e+01 -1.77704377e+01 6.13600868e+00 | -1.62014730e+01 -1.77704377e+01 6.13600868e+00 11 1.79489044e+01 2.05004843e+01 7.06041290e+00 | 1.79489044e+01 2.05004843e+01 7.06041290e+00 12 1.25156582e+01 -1.81130524e+01 -1.07738513e+01 | 1.25156582e+01 -1.81130524e+01 -1.07738513e+01 13 -1.42630895e+01 1.53830057e+01 -2.42257028e+00 | -1.42630895e+01 1.53830057e+01 -2.42257028e+00 14 -1.62014730e+01 -1.77704377e+01 6.13600868e+00 | -1.62014730e+01 -1.77704377e+01 6.13600868e+00 15 1.79489044e+01 2.05004843e+01 7.06041290e+00 | 1.79489044e+01 2.05004843e+01 7.06041290e+00 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 6.086029517917223 2^p V(r_1,...,r_N) = 6.086029517917213 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 8.92794746e+00 -1.70468509e+01 -1.20797593e+01 | 8.92794746e+00 -1.70468509e+01 -1.20797593e+01 1 -1.07362607e+01 1.45286844e+01 -1.10383667e+01 | -1.07362607e+01 1.45286844e+01 -1.10383667e+01 2 -8.95272415e+00 -1.31865809e+01 1.14352025e+01 | -8.95272415e+00 -1.31865809e+01 1.14352025e+01 3 1.07610374e+01 1.57047474e+01 1.16829235e+01 | 1.07610374e+01 1.57047474e+01 1.16829235e+01 4 8.92794746e+00 -1.70468509e+01 -1.20797593e+01 | 8.92794746e+00 -1.70468509e+01 -1.20797593e+01 5 -1.07362607e+01 1.45286844e+01 -1.10383667e+01 | -1.07362607e+01 1.45286844e+01 -1.10383667e+01 6 -8.95272415e+00 -1.31865809e+01 1.14352025e+01 | -8.95272415e+00 -1.31865809e+01 1.14352025e+01 7 1.07610374e+01 1.57047474e+01 1.16829235e+01 | 1.07610374e+01 1.57047474e+01 1.16829235e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 19.820925253488312 2^p V(r_1,...,r_N) = 19.820925253488276 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 -1.23218019e+01 -1.46665092e-01 -4.19682230e+00 | -1.23218019e+01 -1.46665092e-01 -4.19682230e+00 1 1.21299487e+01 -1.37642912e+01 9.80707653e+00 | 1.21299487e+01 -1.37642912e+01 9.80707653e+00 2 1.41828651e+01 1.59207080e+01 -1.40237003e+01 | 1.41828651e+01 1.59207080e+01 -1.40237003e+01 3 -1.39910119e+01 -2.00975165e+00 8.41344607e+00 | -1.39910119e+01 -2.00975165e+00 8.41344607e+00 4 -1.23218019e+01 -1.46665092e-01 -4.19682230e+00 | -1.23218019e+01 -1.46665092e-01 -4.19682230e+00 5 1.21299487e+01 -1.37642912e+01 9.80707653e+00 | 1.21299487e+01 -1.37642912e+01 9.80707653e+00 6 1.41828651e+01 1.59207080e+01 -1.40237003e+01 | 1.41828651e+01 1.59207080e+01 -1.40237003e+01 7 -1.39910119e+01 -2.00975165e+00 8.41344607e+00 | -1.39910119e+01 -2.00975165e+00 8.41344607e+00 8 -1.23218019e+01 -1.46665092e-01 -4.19682230e+00 | -1.23218019e+01 -1.46665092e-01 -4.19682230e+00 9 1.21299487e+01 -1.37642912e+01 9.80707653e+00 | 1.21299487e+01 -1.37642912e+01 9.80707653e+00 10 1.41828651e+01 1.59207080e+01 -1.40237003e+01 | 1.41828651e+01 1.59207080e+01 -1.40237003e+01 11 -1.39910119e+01 -2.00975165e+00 8.41344607e+00 | -1.39910119e+01 -2.00975165e+00 8.41344607e+00 12 -1.23218019e+01 -1.46665092e-01 -4.19682230e+00 | -1.23218019e+01 -1.46665092e-01 -4.19682230e+00 13 1.21299487e+01 -1.37642912e+01 9.80707653e+00 | 1.21299487e+01 -1.37642912e+01 9.80707653e+00 14 1.41828651e+01 1.59207080e+01 -1.40237003e+01 | 1.41828651e+01 1.59207080e+01 -1.40237003e+01 15 -1.39910119e+01 -2.00975165e+00 8.41344607e+00 | -1.39910119e+01 -2.00975165e+00 8.41344607e+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=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)) = 19.53362059552125 2^p V(r_1,...,r_N) = 19.533620595521256 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 -3.07084914e+01 -1.26556937e+01 -1.68283676e+01 | -3.07084914e+01 -1.26556937e+01 -1.68283676e+01 1 2.56849356e+01 1.69787568e+01 -1.53737171e+01 | 2.56849356e+01 1.69787568e+01 -1.53737171e+01 2 1.80419026e+01 -5.08128735e+00 1.76206508e+01 | 1.80419026e+01 -5.08128735e+00 1.76206508e+01 3 -1.30183468e+01 7.58224238e-01 1.45814339e+01 | -1.30183468e+01 7.58224238e-01 1.45814339e+01 4 -3.07084914e+01 -1.26556937e+01 -1.68283676e+01 | -3.07084914e+01 -1.26556937e+01 -1.68283676e+01 5 2.56849356e+01 1.69787568e+01 -1.53737171e+01 | 2.56849356e+01 1.69787568e+01 -1.53737171e+01 6 1.80419026e+01 -5.08128735e+00 1.76206508e+01 | 1.80419026e+01 -5.08128735e+00 1.76206508e+01 7 -1.30183468e+01 7.58224238e-01 1.45814339e+01 | -1.30183468e+01 7.58224238e-01 1.45814339e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = -3.267896790975266 2^p V(r_1,...,r_N) = -3.2678967909752563 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 -9.18639858e+00 -1.03297151e+01 4.45679688e+00 | -9.18639858e+00 -1.03297151e+01 4.45679688e+00 1 8.81955102e+00 1.24521661e+01 -6.34135619e+00 | 8.81955102e+00 1.24521661e+01 -6.34135619e+00 2 7.22219781e+00 -1.10710603e+01 3.68932611e+00 | 7.22219781e+00 -1.10710603e+01 3.68932611e+00 3 -6.85535025e+00 8.94860927e+00 -1.80476679e+00 | -6.85535025e+00 8.94860927e+00 -1.80476679e+00 4 -9.18639858e+00 -1.03297151e+01 4.45679688e+00 | -9.18639858e+00 -1.03297151e+01 4.45679688e+00 5 8.81955102e+00 1.24521661e+01 -6.34135619e+00 | 8.81955102e+00 1.24521661e+01 -6.34135619e+00 6 7.22219781e+00 -1.10710603e+01 3.68932611e+00 | 7.22219781e+00 -1.10710603e+01 3.68932611e+00 7 -6.85535025e+00 8.94860927e+00 -1.80476679e+00 | -6.85535025e+00 8.94860927e+00 -1.80476679e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-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)) = 663.4560450578937 2^p V(r_1,...,r_N) = 663.4560450578936 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 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 | 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 1 -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 | -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 2 -2.50588237e+01 3.35343002e+01 4.00959040e+01 | -2.50588237e+01 3.35343002e+01 4.00959040e+01 3 1.47031521e+01 1.51020038e+01 3.31739204e+01 | 1.47031521e+01 1.51020038e+01 3.31739204e+01 4 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 | 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 5 -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 | -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 6 -2.50588237e+01 3.35343002e+01 4.00959040e+01 | -2.50588237e+01 3.35343002e+01 4.00959040e+01 7 1.47031521e+01 1.51020038e+01 3.31739204e+01 | 1.47031521e+01 1.51020038e+01 3.31739204e+01 8 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 | 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 9 -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 | -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 10 -2.50588237e+01 3.35343002e+01 4.00959040e+01 | -2.50588237e+01 3.35343002e+01 4.00959040e+01 11 1.47031521e+01 1.51020038e+01 3.31739204e+01 | 1.47031521e+01 1.51020038e+01 3.31739204e+01 12 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 | 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 13 -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 | -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 14 -2.50588237e+01 3.35343002e+01 4.00959040e+01 | -2.50588237e+01 3.35343002e+01 4.00959040e+01 15 1.47031521e+01 1.51020038e+01 3.31739204e+01 | 1.47031521e+01 1.51020038e+01 3.31739204e+01 16 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 | 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 17 -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 | -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 18 -2.50588237e+01 3.35343002e+01 4.00959040e+01 | -2.50588237e+01 3.35343002e+01 4.00959040e+01 19 1.47031521e+01 1.51020038e+01 3.31739204e+01 | 1.47031521e+01 1.51020038e+01 3.31739204e+01 20 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 | 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 21 -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 | -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 22 -2.50588237e+01 3.35343002e+01 4.00959040e+01 | -2.50588237e+01 3.35343002e+01 4.00959040e+01 23 1.47031521e+01 1.51020038e+01 3.31739204e+01 | 1.47031521e+01 1.51020038e+01 3.31739204e+01 24 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 | 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 25 -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 | -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 26 -2.50588237e+01 3.35343002e+01 4.00959040e+01 | -2.50588237e+01 3.35343002e+01 4.00959040e+01 27 1.47031521e+01 1.51020038e+01 3.31739204e+01 | 1.47031521e+01 1.51020038e+01 3.31739204e+01 28 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 | 3.76292390e+01 -1.74805288e+01 -4.89941731e+01 29 -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 | -2.72735674e+01 -3.11557752e+01 -2.42756513e+01 30 -2.50588237e+01 3.35343002e+01 4.00959040e+01 | -2.50588237e+01 3.35343002e+01 4.00959040e+01 31 1.47031521e+01 1.51020038e+01 3.31739204e+01 | 1.47031521e+01 1.51020038e+01 3.31739204e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-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)) = 320.6016291376136 2^p V(r_1,...,r_N) = 320.60162913761326 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 -3.45873766e+01 4.36247490e+01 -8.48680716e+01 | -3.45873766e+01 4.36247490e+01 -8.48680716e+01 1 2.94682608e+01 7.45803961e+00 -8.88381786e+01 | 2.94682608e+01 7.45803961e+00 -8.88381786e+01 2 2.38586206e+01 -4.44141381e+01 8.83329455e+01 | 2.38586206e+01 -4.44141381e+01 8.83329455e+01 3 -1.87395048e+01 -6.66865049e+00 8.53733048e+01 | -1.87395048e+01 -6.66865049e+00 8.53733048e+01 4 -3.45873766e+01 4.36247490e+01 -8.48680716e+01 | -3.45873766e+01 4.36247490e+01 -8.48680716e+01 5 2.94682608e+01 7.45803961e+00 -8.88381786e+01 | 2.94682608e+01 7.45803961e+00 -8.88381786e+01 6 2.38586206e+01 -4.44141381e+01 8.83329455e+01 | 2.38586206e+01 -4.44141381e+01 8.83329455e+01 7 -1.87395048e+01 -6.66865049e+00 8.53733048e+01 | -1.87395048e+01 -6.66865049e+00 8.53733048e+01 8 -3.45873766e+01 4.36247490e+01 -8.48680716e+01 | -3.45873766e+01 4.36247490e+01 -8.48680716e+01 9 2.94682608e+01 7.45803961e+00 -8.88381786e+01 | 2.94682608e+01 7.45803961e+00 -8.88381786e+01 10 2.38586206e+01 -4.44141381e+01 8.83329455e+01 | 2.38586206e+01 -4.44141381e+01 8.83329455e+01 11 -1.87395048e+01 -6.66865049e+00 8.53733048e+01 | -1.87395048e+01 -6.66865049e+00 8.53733048e+01 12 -3.45873766e+01 4.36247490e+01 -8.48680716e+01 | -3.45873766e+01 4.36247490e+01 -8.48680716e+01 13 2.94682608e+01 7.45803961e+00 -8.88381786e+01 | 2.94682608e+01 7.45803961e+00 -8.88381786e+01 14 2.38586206e+01 -4.44141381e+01 8.83329455e+01 | 2.38586206e+01 -4.44141381e+01 8.83329455e+01 15 -1.87395048e+01 -6.66865049e+00 8.53733048e+01 | -1.87395048e+01 -6.66865049e+00 8.53733048e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-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)) = 420.5336059715154 2^p V(r_1,...,r_N) = 420.53360597151504 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 3.96315368e+01 -1.04007567e+02 -9.22741682e+01 | 3.96315368e+01 -1.04007567e+02 -9.22741682e+01 1 -2.55298555e+01 7.86182996e+01 4.36311893e+01 | -2.55298555e+01 7.86182996e+01 4.36311893e+01 2 -8.66822489e+01 -1.25847864e+02 9.46945731e+00 | -8.66822489e+01 -1.25847864e+02 9.46945731e+00 3 7.25805676e+01 1.51237131e+02 3.91735216e+01 | 7.25805676e+01 1.51237131e+02 3.91735216e+01 4 3.96315368e+01 -1.04007567e+02 -9.22741682e+01 | 3.96315368e+01 -1.04007567e+02 -9.22741682e+01 5 -2.55298555e+01 7.86182996e+01 4.36311893e+01 | -2.55298555e+01 7.86182996e+01 4.36311893e+01 6 -8.66822489e+01 -1.25847864e+02 9.46945731e+00 | -8.66822489e+01 -1.25847864e+02 9.46945731e+00 7 7.25805676e+01 1.51237131e+02 3.91735216e+01 | 7.25805676e+01 1.51237131e+02 3.91735216e+01 8 3.96315368e+01 -1.04007567e+02 -9.22741682e+01 | 3.96315368e+01 -1.04007567e+02 -9.22741682e+01 9 -2.55298555e+01 7.86182996e+01 4.36311893e+01 | -2.55298555e+01 7.86182996e+01 4.36311893e+01 10 -8.66822489e+01 -1.25847864e+02 9.46945731e+00 | -8.66822489e+01 -1.25847864e+02 9.46945731e+00 11 7.25805676e+01 1.51237131e+02 3.91735216e+01 | 7.25805676e+01 1.51237131e+02 3.91735216e+01 12 3.96315368e+01 -1.04007567e+02 -9.22741682e+01 | 3.96315368e+01 -1.04007567e+02 -9.22741682e+01 13 -2.55298555e+01 7.86182996e+01 4.36311893e+01 | -2.55298555e+01 7.86182996e+01 4.36311893e+01 14 -8.66822489e+01 -1.25847864e+02 9.46945731e+00 | -8.66822489e+01 -1.25847864e+02 9.46945731e+00 15 7.25805676e+01 1.51237131e+02 3.91735216e+01 | 7.25805676e+01 1.51237131e+02 3.91735216e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-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)) = 12.55216356513009 2^p V(r_1,...,r_N) = 12.552163565130078 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 1.20464691e+01 -3.17348654e+01 -3.64103715e+01 | 1.20464691e+01 -3.17348654e+01 -3.64103715e+01 1 4.08661627e+00 2.03252642e+01 -3.43097746e+01 | 4.08661627e+00 2.03252642e+01 -3.43097746e+01 2 -1.16001113e+01 -1.72596632e+01 2.98580706e+01 | -1.16001113e+01 -1.72596632e+01 2.98580706e+01 3 -4.53297407e+00 2.86692645e+01 4.08620755e+01 | -4.53297407e+00 2.86692645e+01 4.08620755e+01 4 1.20464691e+01 -3.17348654e+01 -3.64103715e+01 | 1.20464691e+01 -3.17348654e+01 -3.64103715e+01 5 4.08661627e+00 2.03252642e+01 -3.43097746e+01 | 4.08661627e+00 2.03252642e+01 -3.43097746e+01 6 -1.16001113e+01 -1.72596632e+01 2.98580706e+01 | -1.16001113e+01 -1.72596632e+01 2.98580706e+01 7 -4.53297407e+00 2.86692645e+01 4.08620755e+01 | -4.53297407e+00 2.86692645e+01 4.08620755e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-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)) = 286.52511365551754 2^p V(r_1,...,r_N) = 286.5251136555175 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 -8.07103262e+01 -9.90570594e+00 -4.29910082e+01 | -8.07103262e+01 -9.90570594e+00 -4.29910082e+01 1 6.13628363e+01 -3.63336154e+01 -1.85270760e+01 | 6.13628363e+01 -3.63336154e+01 -1.85270760e+01 2 7.74000522e+01 2.80799782e+01 5.11552820e+01 | 7.74000522e+01 2.80799782e+01 5.11552820e+01 3 -5.80525623e+01 1.81593431e+01 1.03628022e+01 | -5.80525623e+01 1.81593431e+01 1.03628022e+01 4 -8.07103262e+01 -9.90570594e+00 -4.29910082e+01 | -8.07103262e+01 -9.90570594e+00 -4.29910082e+01 5 6.13628363e+01 -3.63336154e+01 -1.85270760e+01 | 6.13628363e+01 -3.63336154e+01 -1.85270760e+01 6 7.74000522e+01 2.80799782e+01 5.11552820e+01 | 7.74000522e+01 2.80799782e+01 5.11552820e+01 7 -5.80525623e+01 1.81593431e+01 1.03628022e+01 | -5.80525623e+01 1.81593431e+01 1.03628022e+01 8 -8.07103262e+01 -9.90570594e+00 -4.29910082e+01 | -8.07103262e+01 -9.90570594e+00 -4.29910082e+01 9 6.13628363e+01 -3.63336154e+01 -1.85270760e+01 | 6.13628363e+01 -3.63336154e+01 -1.85270760e+01 10 7.74000522e+01 2.80799782e+01 5.11552820e+01 | 7.74000522e+01 2.80799782e+01 5.11552820e+01 11 -5.80525623e+01 1.81593431e+01 1.03628022e+01 | -5.80525623e+01 1.81593431e+01 1.03628022e+01 12 -8.07103262e+01 -9.90570594e+00 -4.29910082e+01 | -8.07103262e+01 -9.90570594e+00 -4.29910082e+01 13 6.13628363e+01 -3.63336154e+01 -1.85270760e+01 | 6.13628363e+01 -3.63336154e+01 -1.85270760e+01 14 7.74000522e+01 2.80799782e+01 5.11552820e+01 | 7.74000522e+01 2.80799782e+01 5.11552820e+01 15 -5.80525623e+01 1.81593431e+01 1.03628022e+01 | -5.80525623e+01 1.81593431e+01 1.03628022e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-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)) = 56.343699351948224 2^p V(r_1,...,r_N) = 56.34369935194819 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 -3.53816919e+01 -3.67734722e+01 -5.98430991e+01 | -3.53816919e+01 -3.67734722e+01 -5.98430991e+01 1 5.92353346e+01 1.54389266e+01 -2.70626904e+01 | 5.92353346e+01 1.54389266e+01 -2.70626904e+01 2 3.28465649e+01 3.20442179e+00 4.26519914e+01 | 3.28465649e+01 3.20442179e+00 4.26519914e+01 3 -5.67002076e+01 1.81301238e+01 4.42537981e+01 | -5.67002076e+01 1.81301238e+01 4.42537981e+01 4 -3.53816919e+01 -3.67734722e+01 -5.98430991e+01 | -3.53816919e+01 -3.67734722e+01 -5.98430991e+01 5 5.92353346e+01 1.54389266e+01 -2.70626904e+01 | 5.92353346e+01 1.54389266e+01 -2.70626904e+01 6 3.28465649e+01 3.20442179e+00 4.26519914e+01 | 3.28465649e+01 3.20442179e+00 4.26519914e+01 7 -5.67002076e+01 1.81301238e+01 4.42537981e+01 | -5.67002076e+01 1.81301238e+01 4.42537981e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-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)) = 69.12035373095699 2^p V(r_1,...,r_N) = 69.12035373095705 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 -3.78684033e+01 -5.93562351e+01 -3.43102859e+01 | -3.78684033e+01 -5.93562351e+01 -3.43102859e+01 1 2.91453534e+01 4.15722180e+01 -1.05096568e+01 | 2.91453534e+01 4.15722180e+01 -1.05096568e+01 2 7.16415329e+01 -4.18855909e+01 2.02240304e+01 | 7.16415329e+01 -4.18855909e+01 2.02240304e+01 3 -6.29184831e+01 5.96696080e+01 2.45959123e+01 | -6.29184831e+01 5.96696080e+01 2.45959123e+01 4 -3.78684033e+01 -5.93562351e+01 -3.43102859e+01 | -3.78684033e+01 -5.93562351e+01 -3.43102859e+01 5 2.91453534e+01 4.15722180e+01 -1.05096568e+01 | 2.91453534e+01 4.15722180e+01 -1.05096568e+01 6 7.16415329e+01 -4.18855909e+01 2.02240304e+01 | 7.16415329e+01 -4.18855909e+01 2.02240304e+01 7 -6.29184831e+01 5.96696080e+01 2.45959123e+01 | -6.29184831e+01 5.96696080e+01 2.45959123e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TTT (Configuration in file "config-CuTa-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)) = 147.45825031743922 2^p V(r_1,...,r_N) = 147.45825031743948 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 -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 | -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 1 3.43383017e+01 6.39519814e+00 -2.11806598e+01 | 3.43383017e+01 6.39519814e+00 -2.11806598e+01 2 8.50274999e+00 1.70126259e+01 1.03369673e+01 | 8.50274999e+00 1.70126259e+01 1.03369673e+01 3 -1.94289575e+01 -6.27736308e+00 1.76479402e+01 | -1.94289575e+01 -6.27736308e+00 1.76479402e+01 4 -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 | -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 5 3.43383017e+01 6.39519814e+00 -2.11806598e+01 | 3.43383017e+01 6.39519814e+00 -2.11806598e+01 6 8.50274999e+00 1.70126259e+01 1.03369673e+01 | 8.50274999e+00 1.70126259e+01 1.03369673e+01 7 -1.94289575e+01 -6.27736308e+00 1.76479402e+01 | -1.94289575e+01 -6.27736308e+00 1.76479402e+01 8 -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 | -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 9 3.43383017e+01 6.39519814e+00 -2.11806598e+01 | 3.43383017e+01 6.39519814e+00 -2.11806598e+01 10 8.50274999e+00 1.70126259e+01 1.03369673e+01 | 8.50274999e+00 1.70126259e+01 1.03369673e+01 11 -1.94289575e+01 -6.27736308e+00 1.76479402e+01 | -1.94289575e+01 -6.27736308e+00 1.76479402e+01 12 -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 | -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 13 3.43383017e+01 6.39519814e+00 -2.11806598e+01 | 3.43383017e+01 6.39519814e+00 -2.11806598e+01 14 8.50274999e+00 1.70126259e+01 1.03369673e+01 | 8.50274999e+00 1.70126259e+01 1.03369673e+01 15 -1.94289575e+01 -6.27736308e+00 1.76479402e+01 | -1.94289575e+01 -6.27736308e+00 1.76479402e+01 16 -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 | -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 17 3.43383017e+01 6.39519814e+00 -2.11806598e+01 | 3.43383017e+01 6.39519814e+00 -2.11806598e+01 18 8.50274999e+00 1.70126259e+01 1.03369673e+01 | 8.50274999e+00 1.70126259e+01 1.03369673e+01 19 -1.94289575e+01 -6.27736308e+00 1.76479402e+01 | -1.94289575e+01 -6.27736308e+00 1.76479402e+01 20 -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 | -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 21 3.43383017e+01 6.39519814e+00 -2.11806598e+01 | 3.43383017e+01 6.39519814e+00 -2.11806598e+01 22 8.50274999e+00 1.70126259e+01 1.03369673e+01 | 8.50274999e+00 1.70126259e+01 1.03369673e+01 23 -1.94289575e+01 -6.27736308e+00 1.76479402e+01 | -1.94289575e+01 -6.27736308e+00 1.76479402e+01 24 -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 | -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 25 3.43383017e+01 6.39519814e+00 -2.11806598e+01 | 3.43383017e+01 6.39519814e+00 -2.11806598e+01 26 8.50274999e+00 1.70126259e+01 1.03369673e+01 | 8.50274999e+00 1.70126259e+01 1.03369673e+01 27 -1.94289575e+01 -6.27736308e+00 1.76479402e+01 | -1.94289575e+01 -6.27736308e+00 1.76479402e+01 28 -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 | -2.34120943e+01 -1.71304609e+01 -6.80424771e+00 29 3.43383017e+01 6.39519814e+00 -2.11806598e+01 | 3.43383017e+01 6.39519814e+00 -2.11806598e+01 30 8.50274999e+00 1.70126259e+01 1.03369673e+01 | 8.50274999e+00 1.70126259e+01 1.03369673e+01 31 -1.94289575e+01 -6.27736308e+00 1.76479402e+01 | -1.94289575e+01 -6.27736308e+00 1.76479402e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TTF (Configuration in file "config-CuTa-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)) = 70.04630854390926 2^p V(r_1,...,r_N) = 70.04630854390929 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 -3.63542800e+01 1.68806186e+01 -3.00232364e+01 | -3.63542800e+01 1.68806186e+01 -3.00232364e+01 1 3.00283122e+01 -2.55024409e+01 -2.93349920e+01 | 3.00283122e+01 -2.55024409e+01 -2.93349920e+01 2 1.75548740e+01 1.56548014e+01 3.79898532e+01 | 1.75548740e+01 1.56548014e+01 3.79898532e+01 3 -1.12289062e+01 -7.03297908e+00 2.13683752e+01 | -1.12289062e+01 -7.03297908e+00 2.13683752e+01 4 -3.63542800e+01 1.68806186e+01 -3.00232364e+01 | -3.63542800e+01 1.68806186e+01 -3.00232364e+01 5 3.00283122e+01 -2.55024409e+01 -2.93349920e+01 | 3.00283122e+01 -2.55024409e+01 -2.93349920e+01 6 1.75548740e+01 1.56548014e+01 3.79898532e+01 | 1.75548740e+01 1.56548014e+01 3.79898532e+01 7 -1.12289062e+01 -7.03297908e+00 2.13683752e+01 | -1.12289062e+01 -7.03297908e+00 2.13683752e+01 8 -3.63542800e+01 1.68806186e+01 -3.00232364e+01 | -3.63542800e+01 1.68806186e+01 -3.00232364e+01 9 3.00283122e+01 -2.55024409e+01 -2.93349920e+01 | 3.00283122e+01 -2.55024409e+01 -2.93349920e+01 10 1.75548740e+01 1.56548014e+01 3.79898532e+01 | 1.75548740e+01 1.56548014e+01 3.79898532e+01 11 -1.12289062e+01 -7.03297908e+00 2.13683752e+01 | -1.12289062e+01 -7.03297908e+00 2.13683752e+01 12 -3.63542800e+01 1.68806186e+01 -3.00232364e+01 | -3.63542800e+01 1.68806186e+01 -3.00232364e+01 13 3.00283122e+01 -2.55024409e+01 -2.93349920e+01 | 3.00283122e+01 -2.55024409e+01 -2.93349920e+01 14 1.75548740e+01 1.56548014e+01 3.79898532e+01 | 1.75548740e+01 1.56548014e+01 3.79898532e+01 15 -1.12289062e+01 -7.03297908e+00 2.13683752e+01 | -1.12289062e+01 -7.03297908e+00 2.13683752e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TFT (Configuration in file "config-CuTa-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)) = 30.587719370367765 2^p V(r_1,...,r_N) = 30.587719370367807 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 -1.24898412e+01 -1.46521825e+01 -6.23409848e+00 | -1.24898412e+01 -1.46521825e+01 -6.23409848e+00 1 -1.52578782e+01 1.50582011e+01 -5.56000532e+00 | -1.52578782e+01 1.50582011e+01 -5.56000532e+00 2 8.05924136e+00 -3.03646866e+01 4.39879554e+00 | 8.05924136e+00 -3.03646866e+01 4.39879554e+00 3 1.96884780e+01 2.99586681e+01 7.39530826e+00 | 1.96884780e+01 2.99586681e+01 7.39530826e+00 4 -1.24898412e+01 -1.46521825e+01 -6.23409848e+00 | -1.24898412e+01 -1.46521825e+01 -6.23409848e+00 5 -1.52578782e+01 1.50582011e+01 -5.56000532e+00 | -1.52578782e+01 1.50582011e+01 -5.56000532e+00 6 8.05924136e+00 -3.03646866e+01 4.39879554e+00 | 8.05924136e+00 -3.03646866e+01 4.39879554e+00 7 1.96884780e+01 2.99586681e+01 7.39530826e+00 | 1.96884780e+01 2.99586681e+01 7.39530826e+00 8 -1.24898412e+01 -1.46521825e+01 -6.23409848e+00 | -1.24898412e+01 -1.46521825e+01 -6.23409848e+00 9 -1.52578782e+01 1.50582011e+01 -5.56000532e+00 | -1.52578782e+01 1.50582011e+01 -5.56000532e+00 10 8.05924136e+00 -3.03646866e+01 4.39879554e+00 | 8.05924136e+00 -3.03646866e+01 4.39879554e+00 11 1.96884780e+01 2.99586681e+01 7.39530826e+00 | 1.96884780e+01 2.99586681e+01 7.39530826e+00 12 -1.24898412e+01 -1.46521825e+01 -6.23409848e+00 | -1.24898412e+01 -1.46521825e+01 -6.23409848e+00 13 -1.52578782e+01 1.50582011e+01 -5.56000532e+00 | -1.52578782e+01 1.50582011e+01 -5.56000532e+00 14 8.05924136e+00 -3.03646866e+01 4.39879554e+00 | 8.05924136e+00 -3.03646866e+01 4.39879554e+00 15 1.96884780e+01 2.99586681e+01 7.39530826e+00 | 1.96884780e+01 2.99586681e+01 7.39530826e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TFF (Configuration in file "config-CuTa-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)) = 17.550900765043853 2^p V(r_1,...,r_N) = 17.550900765043863 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 -1.29779690e+01 -2.33718504e+01 -3.05734673e+01 | -1.29779690e+01 -2.33718504e+01 -3.05734673e+01 1 7.42651921e+00 3.02569235e+01 -1.62328499e+01 | 7.42651921e+00 3.02569235e+01 -1.62328499e+01 2 -4.13195456e+00 -3.14397405e+01 3.20438657e+01 | -4.13195456e+00 -3.14397405e+01 3.20438657e+01 3 9.68340439e+00 2.45546674e+01 1.47624515e+01 | 9.68340439e+00 2.45546674e+01 1.47624515e+01 4 -1.29779690e+01 -2.33718504e+01 -3.05734673e+01 | -1.29779690e+01 -2.33718504e+01 -3.05734673e+01 5 7.42651921e+00 3.02569235e+01 -1.62328499e+01 | 7.42651921e+00 3.02569235e+01 -1.62328499e+01 6 -4.13195456e+00 -3.14397405e+01 3.20438657e+01 | -4.13195456e+00 -3.14397405e+01 3.20438657e+01 7 9.68340439e+00 2.45546674e+01 1.47624515e+01 | 9.68340439e+00 2.45546674e+01 1.47624515e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FTT (Configuration in file "config-CuTa-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)) = 58.8805224840349 2^p V(r_1,...,r_N) = 58.88052248403485 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 -3.02318136e+01 -1.25866896e+01 1.17716519e+01 | -3.02318136e+01 -1.25866896e+01 1.17716519e+01 1 3.54456756e+01 1.60922777e+01 1.76153730e+01 | 3.54456756e+01 1.60922777e+01 1.76153730e+01 2 2.71838433e+01 -9.70713519e+00 -1.64630436e+01 | 2.71838433e+01 -9.70713519e+00 -1.64630436e+01 3 -3.23977052e+01 6.20154711e+00 -1.29239813e+01 | -3.23977052e+01 6.20154711e+00 -1.29239813e+01 4 -3.02318136e+01 -1.25866896e+01 1.17716519e+01 | -3.02318136e+01 -1.25866896e+01 1.17716519e+01 5 3.54456756e+01 1.60922777e+01 1.76153730e+01 | 3.54456756e+01 1.60922777e+01 1.76153730e+01 6 2.71838433e+01 -9.70713519e+00 -1.64630436e+01 | 2.71838433e+01 -9.70713519e+00 -1.64630436e+01 7 -3.23977052e+01 6.20154711e+00 -1.29239813e+01 | -3.23977052e+01 6.20154711e+00 -1.29239813e+01 8 -3.02318136e+01 -1.25866896e+01 1.17716519e+01 | -3.02318136e+01 -1.25866896e+01 1.17716519e+01 9 3.54456756e+01 1.60922777e+01 1.76153730e+01 | 3.54456756e+01 1.60922777e+01 1.76153730e+01 10 2.71838433e+01 -9.70713519e+00 -1.64630436e+01 | 2.71838433e+01 -9.70713519e+00 -1.64630436e+01 11 -3.23977052e+01 6.20154711e+00 -1.29239813e+01 | -3.23977052e+01 6.20154711e+00 -1.29239813e+01 12 -3.02318136e+01 -1.25866896e+01 1.17716519e+01 | -3.02318136e+01 -1.25866896e+01 1.17716519e+01 13 3.54456756e+01 1.60922777e+01 1.76153730e+01 | 3.54456756e+01 1.60922777e+01 1.76153730e+01 14 2.71838433e+01 -9.70713519e+00 -1.64630436e+01 | 2.71838433e+01 -9.70713519e+00 -1.64630436e+01 15 -3.23977052e+01 6.20154711e+00 -1.29239813e+01 | -3.23977052e+01 6.20154711e+00 -1.29239813e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FTF (Configuration in file "config-CuTa-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)) = 46.203088031907185 2^p V(r_1,...,r_N) = 46.20308803190716 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 -4.06240545e+01 1.67539538e+01 -4.30010227e+01 | -4.06240545e+01 1.67539538e+01 -4.30010227e+01 1 3.05576353e+01 -5.67530250e+00 -2.95829263e+01 | 3.05576353e+01 -5.67530250e+00 -2.95829263e+01 2 4.12875948e+01 1.58579807e+01 3.19384638e+01 | 4.12875948e+01 1.58579807e+01 3.19384638e+01 3 -3.12211756e+01 -2.69366320e+01 4.06454852e+01 | -3.12211756e+01 -2.69366320e+01 4.06454852e+01 4 -4.06240545e+01 1.67539538e+01 -4.30010227e+01 | -4.06240545e+01 1.67539538e+01 -4.30010227e+01 5 3.05576353e+01 -5.67530250e+00 -2.95829263e+01 | 3.05576353e+01 -5.67530250e+00 -2.95829263e+01 6 4.12875948e+01 1.58579807e+01 3.19384638e+01 | 4.12875948e+01 1.58579807e+01 3.19384638e+01 7 -3.12211756e+01 -2.69366320e+01 4.06454852e+01 | -3.12211756e+01 -2.69366320e+01 4.06454852e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FFT (Configuration in file "config-CuTa-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)) = 17.25628511386152 2^p V(r_1,...,r_N) = 17.256285113861537 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 -1.67624955e+01 -3.06624343e+01 -1.15209291e+01 | -1.67624955e+01 -3.06624343e+01 -1.15209291e+01 1 2.01719069e+01 3.45311061e+01 1.78987153e+01 | 2.01719069e+01 3.45311061e+01 1.78987153e+01 2 1.85771321e+01 -2.70537439e+01 -1.24685773e+01 | 1.85771321e+01 -2.70537439e+01 -1.24685773e+01 3 -2.19865435e+01 2.31850720e+01 6.09079119e+00 | -2.19865435e+01 2.31850720e+01 6.09079119e+00 4 -1.67624955e+01 -3.06624343e+01 -1.15209291e+01 | -1.67624955e+01 -3.06624343e+01 -1.15209291e+01 5 2.01719069e+01 3.45311061e+01 1.78987153e+01 | 2.01719069e+01 3.45311061e+01 1.78987153e+01 6 1.85771321e+01 -2.70537439e+01 -1.24685773e+01 | 1.85771321e+01 -2.70537439e+01 -1.24685773e+01 7 -2.19865435e+01 2.31850720e+01 6.09079119e+00 | -2.19865435e+01 2.31850720e+01 6.09079119e+00 ------------------------------------------------------------------------------------------------------------------------ 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: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.