!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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) = 230.22424676943763 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) = 125.60422753803248 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) = 2.5984158088665374 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) = 133.82174055501176 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) = 70.2002854393855 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) = 97.32754532200872 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) = 204.59541989149028 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) = 33.091830841302986 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) = 139.93206128571407 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) = 42.961552776451974 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) = 54.347200735815406 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) = -1.3447511066588431 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) = 99.38025473199579 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) = -38.4232103730871 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) = -35.26121772989905 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) = 0.6387044129555407 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) = -3.7654323157480745 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) = 1.0465733241247248 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) = -13.557336513002127 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.