!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_000 Supported species : Cu Pt 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)) = 230.2242467694373 2^p V(r_1,...,r_N) = 230.22424676943737 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 3.50240215e+01 -3.22131430e+01 6.79644374e+00 | 3.50240215e+01 -3.22131430e+01 6.79644374e+00 1 -3.98268572e+01 1.70908451e+01 -2.68030782e+00 | -3.98268572e+01 1.70908451e+01 -2.68030782e+00 2 -1.05235104e+01 5.82744906e+00 -1.30419567e+01 | -1.05235104e+01 5.82744906e+00 -1.30419567e+01 3 1.53263461e+01 9.29484887e+00 8.92582081e+00 | 1.53263461e+01 9.29484887e+00 8.92582081e+00 4 3.50240215e+01 -3.22131430e+01 6.79644374e+00 | 3.50240215e+01 -3.22131430e+01 6.79644374e+00 5 -3.98268572e+01 1.70908451e+01 -2.68030782e+00 | -3.98268572e+01 1.70908451e+01 -2.68030782e+00 6 -1.05235104e+01 5.82744906e+00 -1.30419567e+01 | -1.05235104e+01 5.82744906e+00 -1.30419567e+01 7 1.53263461e+01 9.29484887e+00 8.92582081e+00 | 1.53263461e+01 9.29484887e+00 8.92582081e+00 8 3.50240215e+01 -3.22131430e+01 6.79644374e+00 | 3.50240215e+01 -3.22131430e+01 6.79644374e+00 9 -3.98268572e+01 1.70908451e+01 -2.68030782e+00 | -3.98268572e+01 1.70908451e+01 -2.68030782e+00 10 -1.05235104e+01 5.82744906e+00 -1.30419567e+01 | -1.05235104e+01 5.82744906e+00 -1.30419567e+01 11 1.53263461e+01 9.29484887e+00 8.92582081e+00 | 1.53263461e+01 9.29484887e+00 8.92582081e+00 12 3.50240215e+01 -3.22131430e+01 6.79644374e+00 | 3.50240215e+01 -3.22131430e+01 6.79644374e+00 13 -3.98268572e+01 1.70908451e+01 -2.68030782e+00 | -3.98268572e+01 1.70908451e+01 -2.68030782e+00 14 -1.05235104e+01 5.82744906e+00 -1.30419567e+01 | -1.05235104e+01 5.82744906e+00 -1.30419567e+01 15 1.53263461e+01 9.29484887e+00 8.92582081e+00 | 1.53263461e+01 9.29484887e+00 8.92582081e+00 16 3.50240215e+01 -3.22131430e+01 6.79644374e+00 | 3.50240215e+01 -3.22131430e+01 6.79644374e+00 17 -3.98268572e+01 1.70908451e+01 -2.68030782e+00 | -3.98268572e+01 1.70908451e+01 -2.68030782e+00 18 -1.05235104e+01 5.82744906e+00 -1.30419567e+01 | -1.05235104e+01 5.82744906e+00 -1.30419567e+01 19 1.53263461e+01 9.29484887e+00 8.92582081e+00 | 1.53263461e+01 9.29484887e+00 8.92582081e+00 20 3.50240215e+01 -3.22131430e+01 6.79644374e+00 | 3.50240215e+01 -3.22131430e+01 6.79644374e+00 21 -3.98268572e+01 1.70908451e+01 -2.68030782e+00 | -3.98268572e+01 1.70908451e+01 -2.68030782e+00 22 -1.05235104e+01 5.82744906e+00 -1.30419567e+01 | -1.05235104e+01 5.82744906e+00 -1.30419567e+01 23 1.53263461e+01 9.29484887e+00 8.92582081e+00 | 1.53263461e+01 9.29484887e+00 8.92582081e+00 24 3.50240215e+01 -3.22131430e+01 6.79644374e+00 | 3.50240215e+01 -3.22131430e+01 6.79644374e+00 25 -3.98268572e+01 1.70908451e+01 -2.68030782e+00 | -3.98268572e+01 1.70908451e+01 -2.68030782e+00 26 -1.05235104e+01 5.82744906e+00 -1.30419567e+01 | -1.05235104e+01 5.82744906e+00 -1.30419567e+01 27 1.53263461e+01 9.29484887e+00 8.92582081e+00 | 1.53263461e+01 9.29484887e+00 8.92582081e+00 28 3.50240215e+01 -3.22131430e+01 6.79644374e+00 | 3.50240215e+01 -3.22131430e+01 6.79644374e+00 29 -3.98268572e+01 1.70908451e+01 -2.68030782e+00 | -3.98268572e+01 1.70908451e+01 -2.68030782e+00 30 -1.05235104e+01 5.82744906e+00 -1.30419567e+01 | -1.05235104e+01 5.82744906e+00 -1.30419567e+01 31 1.53263461e+01 9.29484887e+00 8.92582081e+00 | 1.53263461e+01 9.29484887e+00 8.92582081e+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)) = 63.15376961098709 2^p V(r_1,...,r_N) = 63.153769610987084 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 -2.39771828e+01 -2.81258089e+01 -2.03985246e+01 | -2.39771828e+01 -2.81258089e+01 -2.03985246e+01 1 2.84609173e+01 3.17478032e+01 -3.49583533e+01 | 2.84609173e+01 3.17478032e+01 -3.49583533e+01 2 1.48679569e+01 -2.19480227e+01 3.16649963e+01 | 1.48679569e+01 -2.19480227e+01 3.16649963e+01 3 -1.93516914e+01 1.83260283e+01 2.36918817e+01 | -1.93516914e+01 1.83260283e+01 2.36918817e+01 4 -2.39771828e+01 -2.81258089e+01 -2.03985246e+01 | -2.39771828e+01 -2.81258089e+01 -2.03985246e+01 5 2.84609173e+01 3.17478032e+01 -3.49583533e+01 | 2.84609173e+01 3.17478032e+01 -3.49583533e+01 6 1.48679569e+01 -2.19480227e+01 3.16649963e+01 | 1.48679569e+01 -2.19480227e+01 3.16649963e+01 7 -1.93516914e+01 1.83260283e+01 2.36918817e+01 | -1.93516914e+01 1.83260283e+01 2.36918817e+01 8 -2.39771828e+01 -2.81258089e+01 -2.03985246e+01 | -2.39771828e+01 -2.81258089e+01 -2.03985246e+01 9 2.84609173e+01 3.17478032e+01 -3.49583533e+01 | 2.84609173e+01 3.17478032e+01 -3.49583533e+01 10 1.48679569e+01 -2.19480227e+01 3.16649963e+01 | 1.48679569e+01 -2.19480227e+01 3.16649963e+01 11 -1.93516914e+01 1.83260283e+01 2.36918817e+01 | -1.93516914e+01 1.83260283e+01 2.36918817e+01 12 -2.39771828e+01 -2.81258089e+01 -2.03985246e+01 | -2.39771828e+01 -2.81258089e+01 -2.03985246e+01 13 2.84609173e+01 3.17478032e+01 -3.49583533e+01 | 2.84609173e+01 3.17478032e+01 -3.49583533e+01 14 1.48679569e+01 -2.19480227e+01 3.16649963e+01 | 1.48679569e+01 -2.19480227e+01 3.16649963e+01 15 -1.93516914e+01 1.83260283e+01 2.36918817e+01 | -1.93516914e+01 1.83260283e+01 2.36918817e+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)) = 125.60422753803236 2^p V(r_1,...,r_N) = 125.60422753803242 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 -4.25620267e+01 -3.42172902e+01 2.63076386e+01 | -4.25620267e+01 -3.42172902e+01 2.63076386e+01 1 4.42655156e+01 4.93642492e+01 3.94099486e+01 | 4.42655156e+01 4.93642492e+01 3.94099486e+01 2 4.16045632e+01 -5.45409717e+01 -3.81404806e+01 | 4.16045632e+01 -5.45409717e+01 -3.81404806e+01 3 -4.33080520e+01 3.93940127e+01 -2.75771066e+01 | -4.33080520e+01 3.93940127e+01 -2.75771066e+01 4 -4.25620267e+01 -3.42172902e+01 2.63076386e+01 | -4.25620267e+01 -3.42172902e+01 2.63076386e+01 5 4.42655156e+01 4.93642492e+01 3.94099486e+01 | 4.42655156e+01 4.93642492e+01 3.94099486e+01 6 4.16045632e+01 -5.45409717e+01 -3.81404806e+01 | 4.16045632e+01 -5.45409717e+01 -3.81404806e+01 7 -4.33080520e+01 3.93940127e+01 -2.75771066e+01 | -4.33080520e+01 3.93940127e+01 -2.75771066e+01 8 -4.25620267e+01 -3.42172902e+01 2.63076386e+01 | -4.25620267e+01 -3.42172902e+01 2.63076386e+01 9 4.42655156e+01 4.93642492e+01 3.94099486e+01 | 4.42655156e+01 4.93642492e+01 3.94099486e+01 10 4.16045632e+01 -5.45409717e+01 -3.81404806e+01 | 4.16045632e+01 -5.45409717e+01 -3.81404806e+01 11 -4.33080520e+01 3.93940127e+01 -2.75771066e+01 | -4.33080520e+01 3.93940127e+01 -2.75771066e+01 12 -4.25620267e+01 -3.42172902e+01 2.63076386e+01 | -4.25620267e+01 -3.42172902e+01 2.63076386e+01 13 4.42655156e+01 4.93642492e+01 3.94099486e+01 | 4.42655156e+01 4.93642492e+01 3.94099486e+01 14 4.16045632e+01 -5.45409717e+01 -3.81404806e+01 | 4.16045632e+01 -5.45409717e+01 -3.81404806e+01 15 -4.33080520e+01 3.93940127e+01 -2.75771066e+01 | -4.33080520e+01 3.93940127e+01 -2.75771066e+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=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)) = 2.5984158088665326 2^p V(r_1,...,r_N) = 2.5984158088665437 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 -2.01732519e+01 -2.89288014e+01 -9.46318222e+00 | -2.01732519e+01 -2.89288014e+01 -9.46318222e+00 1 2.01457020e+01 3.35611295e+01 -1.60336227e+01 | 2.01457020e+01 3.35611295e+01 -1.60336227e+01 2 1.69529872e+01 -3.00523112e+01 1.53991175e+01 | 1.69529872e+01 -3.00523112e+01 1.53991175e+01 3 -1.69254372e+01 2.54199831e+01 1.00976875e+01 | -1.69254372e+01 2.54199831e+01 1.00976875e+01 4 -2.01732519e+01 -2.89288014e+01 -9.46318222e+00 | -2.01732519e+01 -2.89288014e+01 -9.46318222e+00 5 2.01457020e+01 3.35611295e+01 -1.60336227e+01 | 2.01457020e+01 3.35611295e+01 -1.60336227e+01 6 1.69529872e+01 -3.00523112e+01 1.53991175e+01 | 1.69529872e+01 -3.00523112e+01 1.53991175e+01 7 -1.69254372e+01 2.54199831e+01 1.00976875e+01 | -1.69254372e+01 2.54199831e+01 1.00976875e+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)) = 133.8217405550117 2^p V(r_1,...,r_N) = 133.8217405550117 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 -3.72306139e+01 -5.17835837e+01 7.02994770e+01 | -3.72306139e+01 -5.17835837e+01 7.02994770e+01 1 2.94639348e+01 -3.58765203e+01 8.94782329e-01 | 2.94639348e+01 -3.58765203e+01 8.94782329e-01 2 3.68658372e+01 3.92984832e+01 -3.33308682e+00 | 3.68658372e+01 3.92984832e+01 -3.33308682e+00 3 -2.90991580e+01 4.83616208e+01 -6.78611725e+01 | -2.90991580e+01 4.83616208e+01 -6.78611725e+01 4 -3.72306139e+01 -5.17835837e+01 7.02994770e+01 | -3.72306139e+01 -5.17835837e+01 7.02994770e+01 5 2.94639348e+01 -3.58765203e+01 8.94782329e-01 | 2.94639348e+01 -3.58765203e+01 8.94782329e-01 6 3.68658372e+01 3.92984832e+01 -3.33308682e+00 | 3.68658372e+01 3.92984832e+01 -3.33308682e+00 7 -2.90991580e+01 4.83616208e+01 -6.78611725e+01 | -2.90991580e+01 4.83616208e+01 -6.78611725e+01 8 -3.72306139e+01 -5.17835837e+01 7.02994770e+01 | -3.72306139e+01 -5.17835837e+01 7.02994770e+01 9 2.94639348e+01 -3.58765203e+01 8.94782329e-01 | 2.94639348e+01 -3.58765203e+01 8.94782329e-01 10 3.68658372e+01 3.92984832e+01 -3.33308682e+00 | 3.68658372e+01 3.92984832e+01 -3.33308682e+00 11 -2.90991580e+01 4.83616208e+01 -6.78611725e+01 | -2.90991580e+01 4.83616208e+01 -6.78611725e+01 12 -3.72306139e+01 -5.17835837e+01 7.02994770e+01 | -3.72306139e+01 -5.17835837e+01 7.02994770e+01 13 2.94639348e+01 -3.58765203e+01 8.94782329e-01 | 2.94639348e+01 -3.58765203e+01 8.94782329e-01 14 3.68658372e+01 3.92984832e+01 -3.33308682e+00 | 3.68658372e+01 3.92984832e+01 -3.33308682e+00 15 -2.90991580e+01 4.83616208e+01 -6.78611725e+01 | -2.90991580e+01 4.83616208e+01 -6.78611725e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 70.20028543938551 2^p V(r_1,...,r_N) = 70.20028543938552 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 -5.10348214e+01 -1.42857272e+01 -6.16849324e+01 | -5.10348214e+01 -1.42857272e+01 -6.16849324e+01 1 3.25482884e+01 -2.56083055e+01 -3.75608007e+01 | 3.25482884e+01 -2.56083055e+01 -3.75608007e+01 2 6.32031773e+01 -1.08998340e+01 6.07814463e+01 | 6.32031773e+01 -1.08998340e+01 6.07814463e+01 3 -4.47166443e+01 5.07938667e+01 3.84642868e+01 | -4.47166443e+01 5.07938667e+01 3.84642868e+01 4 -5.10348214e+01 -1.42857272e+01 -6.16849324e+01 | -5.10348214e+01 -1.42857272e+01 -6.16849324e+01 5 3.25482884e+01 -2.56083055e+01 -3.75608007e+01 | 3.25482884e+01 -2.56083055e+01 -3.75608007e+01 6 6.32031773e+01 -1.08998340e+01 6.07814463e+01 | 6.32031773e+01 -1.08998340e+01 6.07814463e+01 7 -4.47166443e+01 5.07938667e+01 3.84642868e+01 | -4.47166443e+01 5.07938667e+01 3.84642868e+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)) = 97.32754532200866 2^p V(r_1,...,r_N) = 97.32754532200869 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 -4.16084715e+01 -6.76577220e+01 -3.14814548e+01 | -4.16084715e+01 -6.76577220e+01 -3.14814548e+01 1 4.88481052e+01 5.66828885e+01 -1.11652976e+01 | 4.88481052e+01 5.66828885e+01 -1.11652976e+01 2 6.69739478e+01 -5.55859962e+01 -8.37666351e+00 | 6.69739478e+01 -5.55859962e+01 -8.37666351e+00 3 -7.42135814e+01 6.65608297e+01 5.10234159e+01 | -7.42135814e+01 6.65608297e+01 5.10234159e+01 4 -4.16084715e+01 -6.76577220e+01 -3.14814548e+01 | -4.16084715e+01 -6.76577220e+01 -3.14814548e+01 5 4.88481052e+01 5.66828885e+01 -1.11652976e+01 | 4.88481052e+01 5.66828885e+01 -1.11652976e+01 6 6.69739478e+01 -5.55859962e+01 -8.37666351e+00 | 6.69739478e+01 -5.55859962e+01 -8.37666351e+00 7 -7.42135814e+01 6.65608297e+01 5.10234159e+01 | -7.42135814e+01 6.65608297e+01 5.10234159e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 204.59541989148985 2^p V(r_1,...,r_N) = 204.59541989149025 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 7.06357320e+00 -3.97484547e+01 5.30290643e+01 | 7.06357320e+00 -3.97484547e+01 5.30290643e+01 1 9.33113875e+00 1.14211294e+01 -1.47099094e+01 | 9.33113875e+00 1.14211294e+01 -1.47099094e+01 2 -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 | -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 3 -1.29216245e+00 5.03442338e+01 -3.05886055e+01 | -1.29216245e+00 5.03442338e+01 -3.05886055e+01 4 7.06357320e+00 -3.97484547e+01 5.30290643e+01 | 7.06357320e+00 -3.97484547e+01 5.30290643e+01 5 9.33113875e+00 1.14211294e+01 -1.47099094e+01 | 9.33113875e+00 1.14211294e+01 -1.47099094e+01 6 -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 | -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 7 -1.29216245e+00 5.03442338e+01 -3.05886055e+01 | -1.29216245e+00 5.03442338e+01 -3.05886055e+01 8 7.06357320e+00 -3.97484547e+01 5.30290643e+01 | 7.06357320e+00 -3.97484547e+01 5.30290643e+01 9 9.33113875e+00 1.14211294e+01 -1.47099094e+01 | 9.33113875e+00 1.14211294e+01 -1.47099094e+01 10 -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 | -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 11 -1.29216245e+00 5.03442338e+01 -3.05886055e+01 | -1.29216245e+00 5.03442338e+01 -3.05886055e+01 12 7.06357320e+00 -3.97484547e+01 5.30290643e+01 | 7.06357320e+00 -3.97484547e+01 5.30290643e+01 13 9.33113875e+00 1.14211294e+01 -1.47099094e+01 | 9.33113875e+00 1.14211294e+01 -1.47099094e+01 14 -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 | -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 15 -1.29216245e+00 5.03442338e+01 -3.05886055e+01 | -1.29216245e+00 5.03442338e+01 -3.05886055e+01 16 7.06357320e+00 -3.97484547e+01 5.30290643e+01 | 7.06357320e+00 -3.97484547e+01 5.30290643e+01 17 9.33113875e+00 1.14211294e+01 -1.47099094e+01 | 9.33113875e+00 1.14211294e+01 -1.47099094e+01 18 -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 | -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 19 -1.29216245e+00 5.03442338e+01 -3.05886055e+01 | -1.29216245e+00 5.03442338e+01 -3.05886055e+01 20 7.06357320e+00 -3.97484547e+01 5.30290643e+01 | 7.06357320e+00 -3.97484547e+01 5.30290643e+01 21 9.33113875e+00 1.14211294e+01 -1.47099094e+01 | 9.33113875e+00 1.14211294e+01 -1.47099094e+01 22 -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 | -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 23 -1.29216245e+00 5.03442338e+01 -3.05886055e+01 | -1.29216245e+00 5.03442338e+01 -3.05886055e+01 24 7.06357320e+00 -3.97484547e+01 5.30290643e+01 | 7.06357320e+00 -3.97484547e+01 5.30290643e+01 25 9.33113875e+00 1.14211294e+01 -1.47099094e+01 | 9.33113875e+00 1.14211294e+01 -1.47099094e+01 26 -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 | -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 27 -1.29216245e+00 5.03442338e+01 -3.05886055e+01 | -1.29216245e+00 5.03442338e+01 -3.05886055e+01 28 7.06357320e+00 -3.97484547e+01 5.30290643e+01 | 7.06357320e+00 -3.97484547e+01 5.30290643e+01 29 9.33113875e+00 1.14211294e+01 -1.47099094e+01 | 9.33113875e+00 1.14211294e+01 -1.47099094e+01 30 -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 | -1.51025495e+01 -2.20169084e+01 -7.73054938e+00 31 -1.29216245e+00 5.03442338e+01 -3.05886055e+01 | -1.29216245e+00 5.03442338e+01 -3.05886055e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 33.09183084130301 2^p V(r_1,...,r_N) = 33.09183084130302 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 -1.53004956e+01 -2.32941947e+01 -1.53744264e+01 | -1.53004956e+01 -2.32941947e+01 -1.53744264e+01 1 1.36469332e+01 1.56885833e+01 -1.81052570e+01 | 1.36469332e+01 1.56885833e+01 -1.81052570e+01 2 -1.59249716e+01 2.04828722e+01 1.58808129e+01 | -1.59249716e+01 2.04828722e+01 1.58808129e+01 3 1.75785339e+01 -1.28772608e+01 1.75988705e+01 | 1.75785339e+01 -1.28772608e+01 1.75988705e+01 4 -1.53004956e+01 -2.32941947e+01 -1.53744264e+01 | -1.53004956e+01 -2.32941947e+01 -1.53744264e+01 5 1.36469332e+01 1.56885833e+01 -1.81052570e+01 | 1.36469332e+01 1.56885833e+01 -1.81052570e+01 6 -1.59249716e+01 2.04828722e+01 1.58808129e+01 | -1.59249716e+01 2.04828722e+01 1.58808129e+01 7 1.75785339e+01 -1.28772608e+01 1.75988705e+01 | 1.75785339e+01 -1.28772608e+01 1.75988705e+01 8 -1.53004956e+01 -2.32941947e+01 -1.53744264e+01 | -1.53004956e+01 -2.32941947e+01 -1.53744264e+01 9 1.36469332e+01 1.56885833e+01 -1.81052570e+01 | 1.36469332e+01 1.56885833e+01 -1.81052570e+01 10 -1.59249716e+01 2.04828722e+01 1.58808129e+01 | -1.59249716e+01 2.04828722e+01 1.58808129e+01 11 1.75785339e+01 -1.28772608e+01 1.75988705e+01 | 1.75785339e+01 -1.28772608e+01 1.75988705e+01 12 -1.53004956e+01 -2.32941947e+01 -1.53744264e+01 | -1.53004956e+01 -2.32941947e+01 -1.53744264e+01 13 1.36469332e+01 1.56885833e+01 -1.81052570e+01 | 1.36469332e+01 1.56885833e+01 -1.81052570e+01 14 -1.59249716e+01 2.04828722e+01 1.58808129e+01 | -1.59249716e+01 2.04828722e+01 1.58808129e+01 15 1.75785339e+01 -1.28772608e+01 1.75988705e+01 | 1.75785339e+01 -1.28772608e+01 1.75988705e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 139.93206128571404 2^p V(r_1,...,r_N) = 139.93206128571404 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 3.76656308e+01 -4.94597586e+01 2.16438809e+01 | 3.76656308e+01 -4.94597586e+01 2.16438809e+01 1 -2.83117254e+01 7.06916270e+01 5.06226882e+01 | -2.83117254e+01 7.06916270e+01 5.06226882e+01 2 -2.94855991e+01 -5.88114506e+01 -5.04299154e+01 | -2.94855991e+01 -5.88114506e+01 -5.04299154e+01 3 2.01316937e+01 3.75795822e+01 -2.18366537e+01 | 2.01316937e+01 3.75795822e+01 -2.18366537e+01 4 3.76656308e+01 -4.94597586e+01 2.16438809e+01 | 3.76656308e+01 -4.94597586e+01 2.16438809e+01 5 -2.83117254e+01 7.06916270e+01 5.06226882e+01 | -2.83117254e+01 7.06916270e+01 5.06226882e+01 6 -2.94855991e+01 -5.88114506e+01 -5.04299154e+01 | -2.94855991e+01 -5.88114506e+01 -5.04299154e+01 7 2.01316937e+01 3.75795822e+01 -2.18366537e+01 | 2.01316937e+01 3.75795822e+01 -2.18366537e+01 8 3.76656308e+01 -4.94597586e+01 2.16438809e+01 | 3.76656308e+01 -4.94597586e+01 2.16438809e+01 9 -2.83117254e+01 7.06916270e+01 5.06226882e+01 | -2.83117254e+01 7.06916270e+01 5.06226882e+01 10 -2.94855991e+01 -5.88114506e+01 -5.04299154e+01 | -2.94855991e+01 -5.88114506e+01 -5.04299154e+01 11 2.01316937e+01 3.75795822e+01 -2.18366537e+01 | 2.01316937e+01 3.75795822e+01 -2.18366537e+01 12 3.76656308e+01 -4.94597586e+01 2.16438809e+01 | 3.76656308e+01 -4.94597586e+01 2.16438809e+01 13 -2.83117254e+01 7.06916270e+01 5.06226882e+01 | -2.83117254e+01 7.06916270e+01 5.06226882e+01 14 -2.94855991e+01 -5.88114506e+01 -5.04299154e+01 | -2.94855991e+01 -5.88114506e+01 -5.04299154e+01 15 2.01316937e+01 3.75795822e+01 -2.18366537e+01 | 2.01316937e+01 3.75795822e+01 -2.18366537e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 42.96155277645195 2^p V(r_1,...,r_N) = 42.96155277645197 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 -2.01394916e+01 -2.05464933e+01 -2.35755288e+01 | -2.01394916e+01 -2.05464933e+01 -2.35755288e+01 1 1.79182329e+01 6.55440773e+01 -5.94841937e+01 | 1.79182329e+01 6.55440773e+01 -5.94841937e+01 2 1.27585599e+01 -5.93426146e+01 6.72498207e+01 | 1.27585599e+01 -5.93426146e+01 6.72498207e+01 3 -1.05373012e+01 1.43450306e+01 1.58099018e+01 | -1.05373012e+01 1.43450306e+01 1.58099018e+01 4 -2.01394916e+01 -2.05464933e+01 -2.35755288e+01 | -2.01394916e+01 -2.05464933e+01 -2.35755288e+01 5 1.79182329e+01 6.55440773e+01 -5.94841937e+01 | 1.79182329e+01 6.55440773e+01 -5.94841937e+01 6 1.27585599e+01 -5.93426146e+01 6.72498207e+01 | 1.27585599e+01 -5.93426146e+01 6.72498207e+01 7 -1.05373012e+01 1.43450306e+01 1.58099018e+01 | -1.05373012e+01 1.43450306e+01 1.58099018e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 54.34720073581544 2^p V(r_1,...,r_N) = 54.34720073581542 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 -1.62452056e+01 -2.41634621e+01 -2.80350117e+01 | -1.62452056e+01 -2.41634621e+01 -2.80350117e+01 1 1.57381631e+01 -2.43027069e+01 -3.62657953e+01 | 1.57381631e+01 -2.43027069e+01 -3.62657953e+01 2 1.88474956e+01 3.20072925e+01 3.24513836e+01 | 1.88474956e+01 3.20072925e+01 3.24513836e+01 3 -1.83404531e+01 1.64588765e+01 3.18494235e+01 | -1.83404531e+01 1.64588765e+01 3.18494235e+01 4 -1.62452056e+01 -2.41634621e+01 -2.80350117e+01 | -1.62452056e+01 -2.41634621e+01 -2.80350117e+01 5 1.57381631e+01 -2.43027069e+01 -3.62657953e+01 | 1.57381631e+01 -2.43027069e+01 -3.62657953e+01 6 1.88474956e+01 3.20072925e+01 3.24513836e+01 | 1.88474956e+01 3.20072925e+01 3.24513836e+01 7 -1.83404531e+01 1.64588765e+01 3.18494235e+01 | -1.83404531e+01 1.64588765e+01 3.18494235e+01 8 -1.62452056e+01 -2.41634621e+01 -2.80350117e+01 | -1.62452056e+01 -2.41634621e+01 -2.80350117e+01 9 1.57381631e+01 -2.43027069e+01 -3.62657953e+01 | 1.57381631e+01 -2.43027069e+01 -3.62657953e+01 10 1.88474956e+01 3.20072925e+01 3.24513836e+01 | 1.88474956e+01 3.20072925e+01 3.24513836e+01 11 -1.83404531e+01 1.64588765e+01 3.18494235e+01 | -1.83404531e+01 1.64588765e+01 3.18494235e+01 12 -1.62452056e+01 -2.41634621e+01 -2.80350117e+01 | -1.62452056e+01 -2.41634621e+01 -2.80350117e+01 13 1.57381631e+01 -2.43027069e+01 -3.62657953e+01 | 1.57381631e+01 -2.43027069e+01 -3.62657953e+01 14 1.88474956e+01 3.20072925e+01 3.24513836e+01 | 1.88474956e+01 3.20072925e+01 3.24513836e+01 15 -1.83404531e+01 1.64588765e+01 3.18494235e+01 | -1.83404531e+01 1.64588765e+01 3.18494235e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = -1.3447511066588431 2^p V(r_1,...,r_N) = -1.3447511066588493 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 -1.67773521e+01 7.59078739e+00 -9.90022054e+00 | -1.67773521e+01 7.59078739e+00 -9.90022054e+00 1 1.69315525e+01 -1.00753622e+01 -8.23761129e+00 | 1.69315525e+01 -1.00753622e+01 -8.23761129e+00 2 1.41407930e+01 -3.51767623e+00 1.09256311e+01 | 1.41407930e+01 -3.51767623e+00 1.09256311e+01 3 -1.42949934e+01 6.00225108e+00 7.21220075e+00 | -1.42949934e+01 6.00225108e+00 7.21220075e+00 4 -1.67773521e+01 7.59078739e+00 -9.90022054e+00 | -1.67773521e+01 7.59078739e+00 -9.90022054e+00 5 1.69315525e+01 -1.00753622e+01 -8.23761129e+00 | 1.69315525e+01 -1.00753622e+01 -8.23761129e+00 6 1.41407930e+01 -3.51767623e+00 1.09256311e+01 | 1.41407930e+01 -3.51767623e+00 1.09256311e+01 7 -1.42949934e+01 6.00225108e+00 7.21220075e+00 | -1.42949934e+01 6.00225108e+00 7.21220075e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = 99.38025473199578 2^p V(r_1,...,r_N) = 99.38025473199578 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 -1.18179644e+02 -1.05159059e+02 -2.96816215e+01 | -1.18179644e+02 -1.05159059e+02 -2.96816215e+01 1 8.15758799e+01 1.09623670e+02 -5.18737062e+01 | 8.15758799e+01 1.09623670e+02 -5.18737062e+01 2 6.09032586e+01 -3.87230785e+01 6.89814583e+01 | 6.09032586e+01 -3.87230785e+01 6.89814583e+01 3 -2.42994944e+01 3.42584674e+01 1.25738693e+01 | -2.42994944e+01 3.42584674e+01 1.25738693e+01 4 -1.18179644e+02 -1.05159059e+02 -2.96816215e+01 | -1.18179644e+02 -1.05159059e+02 -2.96816215e+01 5 8.15758799e+01 1.09623670e+02 -5.18737062e+01 | 8.15758799e+01 1.09623670e+02 -5.18737062e+01 6 6.09032586e+01 -3.87230785e+01 6.89814583e+01 | 6.09032586e+01 -3.87230785e+01 6.89814583e+01 7 -2.42994944e+01 3.42584674e+01 1.25738693e+01 | -2.42994944e+01 3.42584674e+01 1.25738693e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pt, PBC = TTT (Configuration in file "config-CuPt-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)) = -38.42321037308686 2^p V(r_1,...,r_N) = -38.42321037308701 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 -9.36104830e+00 8.34075445e+00 5.08838473e+00 | -9.36104830e+00 8.34075445e+00 5.08838473e+00 1 -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 | -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 2 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 | 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 3 1.46026336e+01 -3.99520181e+00 1.80315372e+01 | 1.46026336e+01 -3.99520181e+00 1.80315372e+01 4 -9.36104830e+00 8.34075445e+00 5.08838473e+00 | -9.36104830e+00 8.34075445e+00 5.08838473e+00 5 -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 | -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 6 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 | 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 7 1.46026336e+01 -3.99520181e+00 1.80315372e+01 | 1.46026336e+01 -3.99520181e+00 1.80315372e+01 8 -9.36104830e+00 8.34075445e+00 5.08838473e+00 | -9.36104830e+00 8.34075445e+00 5.08838473e+00 9 -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 | -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 10 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 | 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 11 1.46026336e+01 -3.99520181e+00 1.80315372e+01 | 1.46026336e+01 -3.99520181e+00 1.80315372e+01 12 -9.36104830e+00 8.34075445e+00 5.08838473e+00 | -9.36104830e+00 8.34075445e+00 5.08838473e+00 13 -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 | -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 14 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 | 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 15 1.46026336e+01 -3.99520181e+00 1.80315372e+01 | 1.46026336e+01 -3.99520181e+00 1.80315372e+01 16 -9.36104830e+00 8.34075445e+00 5.08838473e+00 | -9.36104830e+00 8.34075445e+00 5.08838473e+00 17 -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 | -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 18 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 | 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 19 1.46026336e+01 -3.99520181e+00 1.80315372e+01 | 1.46026336e+01 -3.99520181e+00 1.80315372e+01 20 -9.36104830e+00 8.34075445e+00 5.08838473e+00 | -9.36104830e+00 8.34075445e+00 5.08838473e+00 21 -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 | -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 22 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 | 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 23 1.46026336e+01 -3.99520181e+00 1.80315372e+01 | 1.46026336e+01 -3.99520181e+00 1.80315372e+01 24 -9.36104830e+00 8.34075445e+00 5.08838473e+00 | -9.36104830e+00 8.34075445e+00 5.08838473e+00 25 -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 | -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 26 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 | 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 27 1.46026336e+01 -3.99520181e+00 1.80315372e+01 | 1.46026336e+01 -3.99520181e+00 1.80315372e+01 28 -9.36104830e+00 8.34075445e+00 5.08838473e+00 | -9.36104830e+00 8.34075445e+00 5.08838473e+00 29 -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 | -1.05017312e+01 -3.81167776e+00 -1.35859492e+01 30 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 | 5.26014587e+00 -5.33874874e-01 -9.53397275e+00 31 1.46026336e+01 -3.99520181e+00 1.80315372e+01 | 1.46026336e+01 -3.99520181e+00 1.80315372e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pt, PBC = TTF (Configuration in file "config-CuPt-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)) = -35.26121772989904 2^p V(r_1,...,r_N) = -35.26121772989908 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 3.90592677e+01 -2.73992225e+01 -8.90341026e+00 | 3.90592677e+01 -2.73992225e+01 -8.90341026e+00 1 -2.13821767e+01 1.32467897e+01 -2.57488260e+01 | -2.13821767e+01 1.32467897e+01 -2.57488260e+01 2 -1.14664689e+01 1.62531296e+01 9.21871766e+00 | -1.14664689e+01 1.62531296e+01 9.21871766e+00 3 -6.21062208e+00 -2.10069688e+00 2.54335186e+01 | -6.21062208e+00 -2.10069688e+00 2.54335186e+01 4 3.90592677e+01 -2.73992225e+01 -8.90341026e+00 | 3.90592677e+01 -2.73992225e+01 -8.90341026e+00 5 -2.13821767e+01 1.32467897e+01 -2.57488260e+01 | -2.13821767e+01 1.32467897e+01 -2.57488260e+01 6 -1.14664689e+01 1.62531296e+01 9.21871766e+00 | -1.14664689e+01 1.62531296e+01 9.21871766e+00 7 -6.21062208e+00 -2.10069688e+00 2.54335186e+01 | -6.21062208e+00 -2.10069688e+00 2.54335186e+01 8 3.90592677e+01 -2.73992225e+01 -8.90341026e+00 | 3.90592677e+01 -2.73992225e+01 -8.90341026e+00 9 -2.13821767e+01 1.32467897e+01 -2.57488260e+01 | -2.13821767e+01 1.32467897e+01 -2.57488260e+01 10 -1.14664689e+01 1.62531296e+01 9.21871766e+00 | -1.14664689e+01 1.62531296e+01 9.21871766e+00 11 -6.21062208e+00 -2.10069688e+00 2.54335186e+01 | -6.21062208e+00 -2.10069688e+00 2.54335186e+01 12 3.90592677e+01 -2.73992225e+01 -8.90341026e+00 | 3.90592677e+01 -2.73992225e+01 -8.90341026e+00 13 -2.13821767e+01 1.32467897e+01 -2.57488260e+01 | -2.13821767e+01 1.32467897e+01 -2.57488260e+01 14 -1.14664689e+01 1.62531296e+01 9.21871766e+00 | -1.14664689e+01 1.62531296e+01 9.21871766e+00 15 -6.21062208e+00 -2.10069688e+00 2.54335186e+01 | -6.21062208e+00 -2.10069688e+00 2.54335186e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pt, PBC = TFT (Configuration in file "config-CuPt-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)) = 0.6387044129554535 2^p V(r_1,...,r_N) = 0.6387044129555108 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 -3.55046916e+01 1.13096863e+01 -3.83300250e+01 | -3.55046916e+01 1.13096863e+01 -3.83300250e+01 1 -1.62194174e+01 -1.16997293e+01 1.81388178e+01 | -1.62194174e+01 -1.16997293e+01 1.81388178e+01 2 3.32155050e+01 6.30806647e+00 1.94693551e+01 | 3.32155050e+01 6.30806647e+00 1.94693551e+01 3 1.85086040e+01 -5.91802347e+00 7.21852159e-01 | 1.85086040e+01 -5.91802347e+00 7.21852159e-01 4 -3.55046916e+01 1.13096863e+01 -3.83300250e+01 | -3.55046916e+01 1.13096863e+01 -3.83300250e+01 5 -1.62194174e+01 -1.16997293e+01 1.81388178e+01 | -1.62194174e+01 -1.16997293e+01 1.81388178e+01 6 3.32155050e+01 6.30806647e+00 1.94693551e+01 | 3.32155050e+01 6.30806647e+00 1.94693551e+01 7 1.85086040e+01 -5.91802347e+00 7.21852159e-01 | 1.85086040e+01 -5.91802347e+00 7.21852159e-01 8 -3.55046916e+01 1.13096863e+01 -3.83300250e+01 | -3.55046916e+01 1.13096863e+01 -3.83300250e+01 9 -1.62194174e+01 -1.16997293e+01 1.81388178e+01 | -1.62194174e+01 -1.16997293e+01 1.81388178e+01 10 3.32155050e+01 6.30806647e+00 1.94693551e+01 | 3.32155050e+01 6.30806647e+00 1.94693551e+01 11 1.85086040e+01 -5.91802347e+00 7.21852159e-01 | 1.85086040e+01 -5.91802347e+00 7.21852159e-01 12 -3.55046916e+01 1.13096863e+01 -3.83300250e+01 | -3.55046916e+01 1.13096863e+01 -3.83300250e+01 13 -1.62194174e+01 -1.16997293e+01 1.81388178e+01 | -1.62194174e+01 -1.16997293e+01 1.81388178e+01 14 3.32155050e+01 6.30806647e+00 1.94693551e+01 | 3.32155050e+01 6.30806647e+00 1.94693551e+01 15 1.85086040e+01 -5.91802347e+00 7.21852159e-01 | 1.85086040e+01 -5.91802347e+00 7.21852159e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pt, PBC = TFF (Configuration in file "config-CuPt-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)) = -18.13377827892039 2^p V(r_1,...,r_N) = -18.133778278920396 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 6.81093584e+00 -5.01961359e+00 -1.68259547e+01 | 6.81093584e+00 -5.01961359e+00 -1.68259547e+01 1 -1.77337159e+01 5.00315832e+00 -4.62607327e+00 | -1.77337159e+01 5.00315832e+00 -4.62607327e+00 2 4.19188287e-01 -8.03265709e+00 1.66493221e+01 | 4.19188287e-01 -8.03265709e+00 1.66493221e+01 3 1.05035918e+01 8.04911236e+00 4.80270587e+00 | 1.05035918e+01 8.04911236e+00 4.80270587e+00 4 6.81093584e+00 -5.01961359e+00 -1.68259547e+01 | 6.81093584e+00 -5.01961359e+00 -1.68259547e+01 5 -1.77337159e+01 5.00315832e+00 -4.62607327e+00 | -1.77337159e+01 5.00315832e+00 -4.62607327e+00 6 4.19188287e-01 -8.03265709e+00 1.66493221e+01 | 4.19188287e-01 -8.03265709e+00 1.66493221e+01 7 1.05035918e+01 8.04911236e+00 4.80270587e+00 | 1.05035918e+01 8.04911236e+00 4.80270587e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pt, PBC = FTT (Configuration in file "config-CuPt-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)) = -3.7654323157481002 2^p V(r_1,...,r_N) = -3.765432315748064 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 1.95515692e-01 -8.44812305e+00 5.85105178e+00 | 1.95515692e-01 -8.44812305e+00 5.85105178e+00 1 3.85540212e+00 3.62716446e+00 5.06472781e+00 | 3.85540212e+00 3.62716446e+00 5.06472781e+00 2 -9.27860191e+00 -1.26123120e+01 -8.80828005e+00 | -9.27860191e+00 -1.26123120e+01 -8.80828005e+00 3 5.22768410e+00 1.74332705e+01 -2.10749953e+00 | 5.22768410e+00 1.74332705e+01 -2.10749953e+00 4 1.95515692e-01 -8.44812305e+00 5.85105178e+00 | 1.95515692e-01 -8.44812305e+00 5.85105178e+00 5 3.85540212e+00 3.62716446e+00 5.06472781e+00 | 3.85540212e+00 3.62716446e+00 5.06472781e+00 6 -9.27860191e+00 -1.26123120e+01 -8.80828005e+00 | -9.27860191e+00 -1.26123120e+01 -8.80828005e+00 7 5.22768410e+00 1.74332705e+01 -2.10749953e+00 | 5.22768410e+00 1.74332705e+01 -2.10749953e+00 8 1.95515692e-01 -8.44812305e+00 5.85105178e+00 | 1.95515692e-01 -8.44812305e+00 5.85105178e+00 9 3.85540212e+00 3.62716446e+00 5.06472781e+00 | 3.85540212e+00 3.62716446e+00 5.06472781e+00 10 -9.27860191e+00 -1.26123120e+01 -8.80828005e+00 | -9.27860191e+00 -1.26123120e+01 -8.80828005e+00 11 5.22768410e+00 1.74332705e+01 -2.10749953e+00 | 5.22768410e+00 1.74332705e+01 -2.10749953e+00 12 1.95515692e-01 -8.44812305e+00 5.85105178e+00 | 1.95515692e-01 -8.44812305e+00 5.85105178e+00 13 3.85540212e+00 3.62716446e+00 5.06472781e+00 | 3.85540212e+00 3.62716446e+00 5.06472781e+00 14 -9.27860191e+00 -1.26123120e+01 -8.80828005e+00 | -9.27860191e+00 -1.26123120e+01 -8.80828005e+00 15 5.22768410e+00 1.74332705e+01 -2.10749953e+00 | 5.22768410e+00 1.74332705e+01 -2.10749953e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pt, PBC = FTF (Configuration in file "config-CuPt-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)) = 1.0465733241247368 2^p V(r_1,...,r_N) = 1.0465733241247142 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 -5.06989502e+00 -2.28411234e+01 2.82861413e+01 | -5.06989502e+00 -2.28411234e+01 2.82861413e+01 1 2.82512711e+01 8.18874763e+00 -1.06757847e+01 | 2.82512711e+01 8.18874763e+00 -1.06757847e+01 2 3.67026800e+00 3.30442735e+01 -2.77309024e+01 | 3.67026800e+00 3.30442735e+01 -2.77309024e+01 3 -2.68516440e+01 -1.83918978e+01 1.01205457e+01 | -2.68516440e+01 -1.83918978e+01 1.01205457e+01 4 -5.06989502e+00 -2.28411234e+01 2.82861413e+01 | -5.06989502e+00 -2.28411234e+01 2.82861413e+01 5 2.82512711e+01 8.18874763e+00 -1.06757847e+01 | 2.82512711e+01 8.18874763e+00 -1.06757847e+01 6 3.67026800e+00 3.30442735e+01 -2.77309024e+01 | 3.67026800e+00 3.30442735e+01 -2.77309024e+01 7 -2.68516440e+01 -1.83918978e+01 1.01205457e+01 | -2.68516440e+01 -1.83918978e+01 1.01205457e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Pt, PBC = FFT (Configuration in file "config-CuPt-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)) = -13.557336513002136 2^p V(r_1,...,r_N) = -13.55733651300214 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 -1.69478150e+01 -3.77102337e+00 8.07837783e+00 | -1.69478150e+01 -3.77102337e+00 8.07837783e+00 1 2.25997863e+01 8.41672588e-01 1.65022163e+00 | 2.25997863e+01 8.41672588e-01 1.65022163e+00 2 2.08017935e+00 2.13225363e+01 4.93356409e+00 | 2.08017935e+00 2.13225363e+01 4.93356409e+00 3 -7.73215061e+00 -1.83931855e+01 -1.46621636e+01 | -7.73215061e+00 -1.83931855e+01 -1.46621636e+01 4 -1.69478150e+01 -3.77102337e+00 8.07837783e+00 | -1.69478150e+01 -3.77102337e+00 8.07837783e+00 5 2.25997863e+01 8.41672588e-01 1.65022163e+00 | 2.25997863e+01 8.41672588e-01 1.65022163e+00 6 2.08017935e+00 2.13225363e+01 4.93356409e+00 | 2.08017935e+00 2.13225363e+01 4.93356409e+00 7 -7.73215061e+00 -1.83931855e+01 -1.46621636e+01 | -7.73215061e+00 -1.83931855e+01 -1.46621636e+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: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.