!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 Supported species : Ga N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-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)) = 341.7006995812567 2^p V(r_1,...,r_N) = 341.70069958125725 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 1.01627084e+01 -2.74407956e+00 4.04823457e+00 | 1.01627084e+01 -2.74407956e+00 4.04823457e+00 1 -4.83809586e+00 2.26845445e+00 -4.49406524e+00 | -4.83809586e+00 2.26845445e+00 -4.49406524e+00 2 -9.67845402e+00 -5.11033092e+00 3.75658814e+00 | -9.67845402e+00 -5.11033092e+00 3.75658814e+00 3 4.35384152e+00 5.58595603e+00 -3.31075748e+00 | 4.35384152e+00 5.58595603e+00 -3.31075748e+00 4 1.01627084e+01 -2.74407956e+00 4.04823457e+00 | 1.01627084e+01 -2.74407956e+00 4.04823457e+00 5 -4.83809586e+00 2.26845445e+00 -4.49406524e+00 | -4.83809586e+00 2.26845445e+00 -4.49406524e+00 6 -9.67845402e+00 -5.11033092e+00 3.75658814e+00 | -9.67845402e+00 -5.11033092e+00 3.75658814e+00 7 4.35384152e+00 5.58595603e+00 -3.31075748e+00 | 4.35384152e+00 5.58595603e+00 -3.31075748e+00 8 1.01627084e+01 -2.74407956e+00 4.04823457e+00 | 1.01627084e+01 -2.74407956e+00 4.04823457e+00 9 -4.83809586e+00 2.26845445e+00 -4.49406524e+00 | -4.83809586e+00 2.26845445e+00 -4.49406524e+00 10 -9.67845402e+00 -5.11033092e+00 3.75658814e+00 | -9.67845402e+00 -5.11033092e+00 3.75658814e+00 11 4.35384152e+00 5.58595603e+00 -3.31075748e+00 | 4.35384152e+00 5.58595603e+00 -3.31075748e+00 12 1.01627084e+01 -2.74407956e+00 4.04823457e+00 | 1.01627084e+01 -2.74407956e+00 4.04823457e+00 13 -4.83809586e+00 2.26845445e+00 -4.49406524e+00 | -4.83809586e+00 2.26845445e+00 -4.49406524e+00 14 -9.67845402e+00 -5.11033092e+00 3.75658814e+00 | -9.67845402e+00 -5.11033092e+00 3.75658814e+00 15 4.35384152e+00 5.58595603e+00 -3.31075748e+00 | 4.35384152e+00 5.58595603e+00 -3.31075748e+00 16 1.01627084e+01 -2.74407956e+00 4.04823457e+00 | 1.01627084e+01 -2.74407956e+00 4.04823457e+00 17 -4.83809586e+00 2.26845445e+00 -4.49406524e+00 | -4.83809586e+00 2.26845445e+00 -4.49406524e+00 18 -9.67845402e+00 -5.11033092e+00 3.75658814e+00 | -9.67845402e+00 -5.11033092e+00 3.75658814e+00 19 4.35384152e+00 5.58595603e+00 -3.31075748e+00 | 4.35384152e+00 5.58595603e+00 -3.31075748e+00 20 1.01627084e+01 -2.74407956e+00 4.04823457e+00 | 1.01627084e+01 -2.74407956e+00 4.04823457e+00 21 -4.83809586e+00 2.26845445e+00 -4.49406524e+00 | -4.83809586e+00 2.26845445e+00 -4.49406524e+00 22 -9.67845402e+00 -5.11033092e+00 3.75658814e+00 | -9.67845402e+00 -5.11033092e+00 3.75658814e+00 23 4.35384152e+00 5.58595603e+00 -3.31075748e+00 | 4.35384152e+00 5.58595603e+00 -3.31075748e+00 24 1.01627084e+01 -2.74407956e+00 4.04823457e+00 | 1.01627084e+01 -2.74407956e+00 4.04823457e+00 25 -4.83809586e+00 2.26845445e+00 -4.49406524e+00 | -4.83809586e+00 2.26845445e+00 -4.49406524e+00 26 -9.67845402e+00 -5.11033092e+00 3.75658814e+00 | -9.67845402e+00 -5.11033092e+00 3.75658814e+00 27 4.35384152e+00 5.58595603e+00 -3.31075748e+00 | 4.35384152e+00 5.58595603e+00 -3.31075748e+00 28 1.01627084e+01 -2.74407956e+00 4.04823457e+00 | 1.01627084e+01 -2.74407956e+00 4.04823457e+00 29 -4.83809586e+00 2.26845445e+00 -4.49406524e+00 | -4.83809586e+00 2.26845445e+00 -4.49406524e+00 30 -9.67845402e+00 -5.11033092e+00 3.75658814e+00 | -9.67845402e+00 -5.11033092e+00 3.75658814e+00 31 4.35384152e+00 5.58595603e+00 -3.31075748e+00 | 4.35384152e+00 5.58595603e+00 -3.31075748e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-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)) = 79.09821991719157 2^p V(r_1,...,r_N) = 79.09821991719163 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 1.69158631e+00 -7.13603859e+00 -2.23268341e+01 | 1.69158631e+00 -7.13603859e+00 -2.23268341e+01 1 -2.75964875e+00 4.87041440e+00 -2.64781413e+01 | -2.75964875e+00 4.87041440e+00 -2.64781413e+01 2 -8.87733802e-02 -3.41722151e+00 2.77097856e+01 | -8.87733802e-02 -3.41722151e+00 2.77097856e+01 3 1.15683582e+00 5.68284570e+00 2.10951898e+01 | 1.15683582e+00 5.68284570e+00 2.10951898e+01 4 1.69158631e+00 -7.13603859e+00 -2.23268341e+01 | 1.69158631e+00 -7.13603859e+00 -2.23268341e+01 5 -2.75964875e+00 4.87041440e+00 -2.64781413e+01 | -2.75964875e+00 4.87041440e+00 -2.64781413e+01 6 -8.87733802e-02 -3.41722151e+00 2.77097856e+01 | -8.87733802e-02 -3.41722151e+00 2.77097856e+01 7 1.15683582e+00 5.68284570e+00 2.10951898e+01 | 1.15683582e+00 5.68284570e+00 2.10951898e+01 8 1.69158631e+00 -7.13603859e+00 -2.23268341e+01 | 1.69158631e+00 -7.13603859e+00 -2.23268341e+01 9 -2.75964875e+00 4.87041440e+00 -2.64781413e+01 | -2.75964875e+00 4.87041440e+00 -2.64781413e+01 10 -8.87733802e-02 -3.41722151e+00 2.77097856e+01 | -8.87733802e-02 -3.41722151e+00 2.77097856e+01 11 1.15683582e+00 5.68284570e+00 2.10951898e+01 | 1.15683582e+00 5.68284570e+00 2.10951898e+01 12 1.69158631e+00 -7.13603859e+00 -2.23268341e+01 | 1.69158631e+00 -7.13603859e+00 -2.23268341e+01 13 -2.75964875e+00 4.87041440e+00 -2.64781413e+01 | -2.75964875e+00 4.87041440e+00 -2.64781413e+01 14 -8.87733802e-02 -3.41722151e+00 2.77097856e+01 | -8.87733802e-02 -3.41722151e+00 2.77097856e+01 15 1.15683582e+00 5.68284570e+00 2.10951898e+01 | 1.15683582e+00 5.68284570e+00 2.10951898e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-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)) = 108.96702722341512 2^p V(r_1,...,r_N) = 108.96702722341526 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 -6.32152751e+00 -2.47700374e+01 3.39479474e+00 | -6.32152751e+00 -2.47700374e+01 3.39479474e+00 1 7.27653279e+00 2.49006851e+01 4.72401185e+00 | 7.27653279e+00 2.49006851e+01 4.72401185e+00 2 4.80097543e+00 -2.85255317e+01 -3.98564477e+00 | 4.80097543e+00 -2.85255317e+01 -3.98564477e+00 3 -5.75598071e+00 2.83948840e+01 -4.13316182e+00 | -5.75598071e+00 2.83948840e+01 -4.13316182e+00 4 -6.32152751e+00 -2.47700374e+01 3.39479474e+00 | -6.32152751e+00 -2.47700374e+01 3.39479474e+00 5 7.27653279e+00 2.49006851e+01 4.72401185e+00 | 7.27653279e+00 2.49006851e+01 4.72401185e+00 6 4.80097543e+00 -2.85255317e+01 -3.98564477e+00 | 4.80097543e+00 -2.85255317e+01 -3.98564477e+00 7 -5.75598071e+00 2.83948840e+01 -4.13316182e+00 | -5.75598071e+00 2.83948840e+01 -4.13316182e+00 8 -6.32152751e+00 -2.47700374e+01 3.39479474e+00 | -6.32152751e+00 -2.47700374e+01 3.39479474e+00 9 7.27653279e+00 2.49006851e+01 4.72401185e+00 | 7.27653279e+00 2.49006851e+01 4.72401185e+00 10 4.80097543e+00 -2.85255317e+01 -3.98564477e+00 | 4.80097543e+00 -2.85255317e+01 -3.98564477e+00 11 -5.75598071e+00 2.83948840e+01 -4.13316182e+00 | -5.75598071e+00 2.83948840e+01 -4.13316182e+00 12 -6.32152751e+00 -2.47700374e+01 3.39479474e+00 | -6.32152751e+00 -2.47700374e+01 3.39479474e+00 13 7.27653279e+00 2.49006851e+01 4.72401185e+00 | 7.27653279e+00 2.49006851e+01 4.72401185e+00 14 4.80097543e+00 -2.85255317e+01 -3.98564477e+00 | 4.80097543e+00 -2.85255317e+01 -3.98564477e+00 15 -5.75598071e+00 2.83948840e+01 -4.13316182e+00 | -5.75598071e+00 2.83948840e+01 -4.13316182e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.614408079925051 2^p V(r_1,...,r_N) = 6.6144080799250515 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 -4.55063324e+00 -1.11431185e+01 -8.97275517e+00 | -4.55063324e+00 -1.11431185e+01 -8.97275517e+00 1 4.45464187e+00 1.10543230e+01 -9.14381389e+00 | 4.45464187e+00 1.10543230e+01 -9.14381389e+00 2 1.53355901e+00 -8.27370867e+00 9.41669964e+00 | 1.53355901e+00 -8.27370867e+00 9.41669964e+00 3 -1.43756764e+00 8.36250415e+00 8.69986941e+00 | -1.43756764e+00 8.36250415e+00 8.69986941e+00 4 -4.55063324e+00 -1.11431185e+01 -8.97275517e+00 | -4.55063324e+00 -1.11431185e+01 -8.97275517e+00 5 4.45464187e+00 1.10543230e+01 -9.14381389e+00 | 4.45464187e+00 1.10543230e+01 -9.14381389e+00 6 1.53355901e+00 -8.27370867e+00 9.41669964e+00 | 1.53355901e+00 -8.27370867e+00 9.41669964e+00 7 -1.43756764e+00 8.36250415e+00 8.69986941e+00 | -1.43756764e+00 8.36250415e+00 8.69986941e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-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)) = 118.7625801960351 2^p V(r_1,...,r_N) = 118.7625801960352 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 -2.90365626e+01 -1.11669486e+01 -4.36683972e+00 | -2.90365626e+01 -1.11669486e+01 -4.36683972e+00 1 2.52635885e+01 1.36445295e+01 -6.96747890e+00 | 2.52635885e+01 1.36445295e+01 -6.96747890e+00 2 2.97773353e+01 -8.42168212e+00 5.50035090e+00 | 2.97773353e+01 -8.42168212e+00 5.50035090e+00 3 -2.60043613e+01 5.94410123e+00 5.83396773e+00 | -2.60043613e+01 5.94410123e+00 5.83396773e+00 4 -2.90365626e+01 -1.11669486e+01 -4.36683972e+00 | -2.90365626e+01 -1.11669486e+01 -4.36683972e+00 5 2.52635885e+01 1.36445295e+01 -6.96747890e+00 | 2.52635885e+01 1.36445295e+01 -6.96747890e+00 6 2.97773353e+01 -8.42168212e+00 5.50035090e+00 | 2.97773353e+01 -8.42168212e+00 5.50035090e+00 7 -2.60043613e+01 5.94410123e+00 5.83396773e+00 | -2.60043613e+01 5.94410123e+00 5.83396773e+00 8 -2.90365626e+01 -1.11669486e+01 -4.36683972e+00 | -2.90365626e+01 -1.11669486e+01 -4.36683972e+00 9 2.52635885e+01 1.36445295e+01 -6.96747890e+00 | 2.52635885e+01 1.36445295e+01 -6.96747890e+00 10 2.97773353e+01 -8.42168212e+00 5.50035090e+00 | 2.97773353e+01 -8.42168212e+00 5.50035090e+00 11 -2.60043613e+01 5.94410123e+00 5.83396773e+00 | -2.60043613e+01 5.94410123e+00 5.83396773e+00 12 -2.90365626e+01 -1.11669486e+01 -4.36683972e+00 | -2.90365626e+01 -1.11669486e+01 -4.36683972e+00 13 2.52635885e+01 1.36445295e+01 -6.96747890e+00 | 2.52635885e+01 1.36445295e+01 -6.96747890e+00 14 2.97773353e+01 -8.42168212e+00 5.50035090e+00 | 2.97773353e+01 -8.42168212e+00 5.50035090e+00 15 -2.60043613e+01 5.94410123e+00 5.83396773e+00 | -2.60043613e+01 5.94410123e+00 5.83396773e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-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)) = 35.82359777859656 2^p V(r_1,...,r_N) = 35.82359777859658 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 -1.62771418e+01 -2.46734651e+00 -2.02234387e+01 | -1.62771418e+01 -2.46734651e+00 -2.02234387e+01 1 2.01598908e+01 6.38967014e-01 -2.00664287e+01 | 2.01598908e+01 6.38967014e-01 -2.00664287e+01 2 1.48341259e+01 7.60504071e-01 1.79922175e+01 | 1.48341259e+01 7.60504071e-01 1.79922175e+01 3 -1.87168749e+01 1.06787542e+00 2.22976500e+01 | -1.87168749e+01 1.06787542e+00 2.22976500e+01 4 -1.62771418e+01 -2.46734651e+00 -2.02234387e+01 | -1.62771418e+01 -2.46734651e+00 -2.02234387e+01 5 2.01598908e+01 6.38967014e-01 -2.00664287e+01 | 2.01598908e+01 6.38967014e-01 -2.00664287e+01 6 1.48341259e+01 7.60504071e-01 1.79922175e+01 | 1.48341259e+01 7.60504071e-01 1.79922175e+01 7 -1.87168749e+01 1.06787542e+00 2.22976500e+01 | -1.87168749e+01 1.06787542e+00 2.22976500e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-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)) = 60.41471855669536 2^p V(r_1,...,r_N) = 60.41471855669535 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 -2.24889204e+01 -2.62172510e+01 -4.19429462e+00 | -2.24889204e+01 -2.62172510e+01 -4.19429462e+00 1 2.14731513e+01 2.60694285e+01 -3.46721290e-01 | 2.14731513e+01 2.60694285e+01 -3.46721290e-01 2 3.54804973e+01 -2.61658553e+01 1.85177766e+00 | 3.54804973e+01 -2.61658553e+01 1.85177766e+00 3 -3.44647282e+01 2.63136778e+01 2.68923825e+00 | -3.44647282e+01 2.63136778e+01 2.68923825e+00 4 -2.24889204e+01 -2.62172510e+01 -4.19429462e+00 | -2.24889204e+01 -2.62172510e+01 -4.19429462e+00 5 2.14731513e+01 2.60694285e+01 -3.46721290e-01 | 2.14731513e+01 2.60694285e+01 -3.46721290e-01 6 3.54804973e+01 -2.61658553e+01 1.85177766e+00 | 3.54804973e+01 -2.61658553e+01 1.85177766e+00 7 -3.44647282e+01 2.63136778e+01 2.68923825e+00 | -3.44647282e+01 2.63136778e+01 2.68923825e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = -32.774122038535516 2^p V(r_1,...,r_N) = -32.77412203853551 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 -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 | -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 1 2.96053562e+00 1.71428557e-02 1.11284823e+00 | 2.96053562e+00 1.71428557e-02 1.11284823e+00 2 1.09203723e+00 1.25260333e+00 -1.16353137e+00 | 1.09203723e+00 1.25260333e+00 -1.16353137e+00 3 -3.44710923e+00 8.36996191e-01 8.66878118e-01 | -3.44710923e+00 8.36996191e-01 8.66878118e-01 4 -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 | -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 5 2.96053562e+00 1.71428557e-02 1.11284823e+00 | 2.96053562e+00 1.71428557e-02 1.11284823e+00 6 1.09203723e+00 1.25260333e+00 -1.16353137e+00 | 1.09203723e+00 1.25260333e+00 -1.16353137e+00 7 -3.44710923e+00 8.36996191e-01 8.66878118e-01 | -3.44710923e+00 8.36996191e-01 8.66878118e-01 8 -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 | -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 9 2.96053562e+00 1.71428557e-02 1.11284823e+00 | 2.96053562e+00 1.71428557e-02 1.11284823e+00 10 1.09203723e+00 1.25260333e+00 -1.16353137e+00 | 1.09203723e+00 1.25260333e+00 -1.16353137e+00 11 -3.44710923e+00 8.36996191e-01 8.66878118e-01 | -3.44710923e+00 8.36996191e-01 8.66878118e-01 12 -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 | -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 13 2.96053562e+00 1.71428557e-02 1.11284823e+00 | 2.96053562e+00 1.71428557e-02 1.11284823e+00 14 1.09203723e+00 1.25260333e+00 -1.16353137e+00 | 1.09203723e+00 1.25260333e+00 -1.16353137e+00 15 -3.44710923e+00 8.36996191e-01 8.66878118e-01 | -3.44710923e+00 8.36996191e-01 8.66878118e-01 16 -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 | -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 17 2.96053562e+00 1.71428557e-02 1.11284823e+00 | 2.96053562e+00 1.71428557e-02 1.11284823e+00 18 1.09203723e+00 1.25260333e+00 -1.16353137e+00 | 1.09203723e+00 1.25260333e+00 -1.16353137e+00 19 -3.44710923e+00 8.36996191e-01 8.66878118e-01 | -3.44710923e+00 8.36996191e-01 8.66878118e-01 20 -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 | -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 21 2.96053562e+00 1.71428557e-02 1.11284823e+00 | 2.96053562e+00 1.71428557e-02 1.11284823e+00 22 1.09203723e+00 1.25260333e+00 -1.16353137e+00 | 1.09203723e+00 1.25260333e+00 -1.16353137e+00 23 -3.44710923e+00 8.36996191e-01 8.66878118e-01 | -3.44710923e+00 8.36996191e-01 8.66878118e-01 24 -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 | -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 25 2.96053562e+00 1.71428557e-02 1.11284823e+00 | 2.96053562e+00 1.71428557e-02 1.11284823e+00 26 1.09203723e+00 1.25260333e+00 -1.16353137e+00 | 1.09203723e+00 1.25260333e+00 -1.16353137e+00 27 -3.44710923e+00 8.36996191e-01 8.66878118e-01 | -3.44710923e+00 8.36996191e-01 8.66878118e-01 28 -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 | -6.05463611e-01 -2.10674237e+00 -8.16194978e-01 29 2.96053562e+00 1.71428557e-02 1.11284823e+00 | 2.96053562e+00 1.71428557e-02 1.11284823e+00 30 1.09203723e+00 1.25260333e+00 -1.16353137e+00 | 1.09203723e+00 1.25260333e+00 -1.16353137e+00 31 -3.44710923e+00 8.36996191e-01 8.66878118e-01 | -3.44710923e+00 8.36996191e-01 8.66878118e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = -10.00905172627046 2^p V(r_1,...,r_N) = -10.00905172627045 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 9.75762798e-01 1.22269882e+00 1.81099904e+00 | 9.75762798e-01 1.22269882e+00 1.81099904e+00 1 2.02214938e-01 5.57810998e-01 2.52512338e+00 | 2.02214938e-01 5.57810998e-01 2.52512338e+00 2 7.58162365e-01 -2.54913364e+00 -1.85571385e+00 | 7.58162365e-01 -2.54913364e+00 -1.85571385e+00 3 -1.93614010e+00 7.68623817e-01 -2.48040858e+00 | -1.93614010e+00 7.68623817e-01 -2.48040858e+00 4 9.75762798e-01 1.22269882e+00 1.81099904e+00 | 9.75762798e-01 1.22269882e+00 1.81099904e+00 5 2.02214938e-01 5.57810998e-01 2.52512338e+00 | 2.02214938e-01 5.57810998e-01 2.52512338e+00 6 7.58162365e-01 -2.54913364e+00 -1.85571385e+00 | 7.58162365e-01 -2.54913364e+00 -1.85571385e+00 7 -1.93614010e+00 7.68623817e-01 -2.48040858e+00 | -1.93614010e+00 7.68623817e-01 -2.48040858e+00 8 9.75762798e-01 1.22269882e+00 1.81099904e+00 | 9.75762798e-01 1.22269882e+00 1.81099904e+00 9 2.02214938e-01 5.57810998e-01 2.52512338e+00 | 2.02214938e-01 5.57810998e-01 2.52512338e+00 10 7.58162365e-01 -2.54913364e+00 -1.85571385e+00 | 7.58162365e-01 -2.54913364e+00 -1.85571385e+00 11 -1.93614010e+00 7.68623817e-01 -2.48040858e+00 | -1.93614010e+00 7.68623817e-01 -2.48040858e+00 12 9.75762798e-01 1.22269882e+00 1.81099904e+00 | 9.75762798e-01 1.22269882e+00 1.81099904e+00 13 2.02214938e-01 5.57810998e-01 2.52512338e+00 | 2.02214938e-01 5.57810998e-01 2.52512338e+00 14 7.58162365e-01 -2.54913364e+00 -1.85571385e+00 | 7.58162365e-01 -2.54913364e+00 -1.85571385e+00 15 -1.93614010e+00 7.68623817e-01 -2.48040858e+00 | -1.93614010e+00 7.68623817e-01 -2.48040858e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = -15.029263579337135 2^p V(r_1,...,r_N) = -15.02926357933715 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 9.27806635e-01 1.55229891e+00 -2.28320959e+00 | 9.27806635e-01 1.55229891e+00 -2.28320959e+00 1 -3.45946448e-01 9.64766291e-01 -6.16321230e-01 | -3.45946448e-01 9.64766291e-01 -6.16321230e-01 2 -1.46486534e+00 -7.94724761e-01 6.85295973e-01 | -1.46486534e+00 -7.94724761e-01 6.85295973e-01 3 8.83005154e-01 -1.72234044e+00 2.21423485e+00 | 8.83005154e-01 -1.72234044e+00 2.21423485e+00 4 9.27806635e-01 1.55229891e+00 -2.28320959e+00 | 9.27806635e-01 1.55229891e+00 -2.28320959e+00 5 -3.45946448e-01 9.64766291e-01 -6.16321230e-01 | -3.45946448e-01 9.64766291e-01 -6.16321230e-01 6 -1.46486534e+00 -7.94724761e-01 6.85295973e-01 | -1.46486534e+00 -7.94724761e-01 6.85295973e-01 7 8.83005154e-01 -1.72234044e+00 2.21423485e+00 | 8.83005154e-01 -1.72234044e+00 2.21423485e+00 8 9.27806635e-01 1.55229891e+00 -2.28320959e+00 | 9.27806635e-01 1.55229891e+00 -2.28320959e+00 9 -3.45946448e-01 9.64766291e-01 -6.16321230e-01 | -3.45946448e-01 9.64766291e-01 -6.16321230e-01 10 -1.46486534e+00 -7.94724761e-01 6.85295973e-01 | -1.46486534e+00 -7.94724761e-01 6.85295973e-01 11 8.83005154e-01 -1.72234044e+00 2.21423485e+00 | 8.83005154e-01 -1.72234044e+00 2.21423485e+00 12 9.27806635e-01 1.55229891e+00 -2.28320959e+00 | 9.27806635e-01 1.55229891e+00 -2.28320959e+00 13 -3.45946448e-01 9.64766291e-01 -6.16321230e-01 | -3.45946448e-01 9.64766291e-01 -6.16321230e-01 14 -1.46486534e+00 -7.94724761e-01 6.85295973e-01 | -1.46486534e+00 -7.94724761e-01 6.85295973e-01 15 8.83005154e-01 -1.72234044e+00 2.21423485e+00 | 8.83005154e-01 -1.72234044e+00 2.21423485e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = -2.987992920751225 2^p V(r_1,...,r_N) = -2.987992920751224 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 4.37062788e-01 3.10642943e+00 2.51008866e+00 | 4.37062788e-01 3.10642943e+00 2.51008866e+00 1 -7.38843093e-01 -1.89870986e+00 1.27854257e+00 | -7.38843093e-01 -1.89870986e+00 1.27854257e+00 2 2.26619933e+00 2.28722522e+00 -1.36752575e+00 | 2.26619933e+00 2.28722522e+00 -1.36752575e+00 3 -1.96441903e+00 -3.49494479e+00 -2.42110549e+00 | -1.96441903e+00 -3.49494479e+00 -2.42110549e+00 4 4.37062788e-01 3.10642943e+00 2.51008866e+00 | 4.37062788e-01 3.10642943e+00 2.51008866e+00 5 -7.38843093e-01 -1.89870986e+00 1.27854257e+00 | -7.38843093e-01 -1.89870986e+00 1.27854257e+00 6 2.26619933e+00 2.28722522e+00 -1.36752575e+00 | 2.26619933e+00 2.28722522e+00 -1.36752575e+00 7 -1.96441903e+00 -3.49494479e+00 -2.42110549e+00 | -1.96441903e+00 -3.49494479e+00 -2.42110549e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = -17.29357131040494 2^p V(r_1,...,r_N) = -17.293571310404925 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 2.34732896e+00 1.73299457e+00 8.50402949e-01 | 2.34732896e+00 1.73299457e+00 8.50402949e-01 1 -2.48395194e+00 1.46390737e+00 -1.85684378e+00 | -2.48395194e+00 1.46390737e+00 -1.85684378e+00 2 -2.85660481e+00 -1.34008846e+00 3.19353194e-01 | -2.85660481e+00 -1.34008846e+00 3.19353194e-01 3 2.99322779e+00 -1.85681347e+00 6.87087636e-01 | 2.99322779e+00 -1.85681347e+00 6.87087636e-01 4 2.34732896e+00 1.73299457e+00 8.50402949e-01 | 2.34732896e+00 1.73299457e+00 8.50402949e-01 5 -2.48395194e+00 1.46390737e+00 -1.85684378e+00 | -2.48395194e+00 1.46390737e+00 -1.85684378e+00 6 -2.85660481e+00 -1.34008846e+00 3.19353194e-01 | -2.85660481e+00 -1.34008846e+00 3.19353194e-01 7 2.99322779e+00 -1.85681347e+00 6.87087636e-01 | 2.99322779e+00 -1.85681347e+00 6.87087636e-01 8 2.34732896e+00 1.73299457e+00 8.50402949e-01 | 2.34732896e+00 1.73299457e+00 8.50402949e-01 9 -2.48395194e+00 1.46390737e+00 -1.85684378e+00 | -2.48395194e+00 1.46390737e+00 -1.85684378e+00 10 -2.85660481e+00 -1.34008846e+00 3.19353194e-01 | -2.85660481e+00 -1.34008846e+00 3.19353194e-01 11 2.99322779e+00 -1.85681347e+00 6.87087636e-01 | 2.99322779e+00 -1.85681347e+00 6.87087636e-01 12 2.34732896e+00 1.73299457e+00 8.50402949e-01 | 2.34732896e+00 1.73299457e+00 8.50402949e-01 13 -2.48395194e+00 1.46390737e+00 -1.85684378e+00 | -2.48395194e+00 1.46390737e+00 -1.85684378e+00 14 -2.85660481e+00 -1.34008846e+00 3.19353194e-01 | -2.85660481e+00 -1.34008846e+00 3.19353194e-01 15 2.99322779e+00 -1.85681347e+00 6.87087636e-01 | 2.99322779e+00 -1.85681347e+00 6.87087636e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = -5.396662924714319 2^p V(r_1,...,r_N) = -5.3966629247143185 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 -9.33612799e-02 -1.04892092e+00 -4.00762642e-01 | -9.33612799e-02 -1.04892092e+00 -4.00762642e-01 1 1.03191481e+00 1.50118750e+00 7.51254264e-01 | 1.03191481e+00 1.50118750e+00 7.51254264e-01 2 -2.01353806e+00 -1.81139599e+00 -1.94120952e+00 | -2.01353806e+00 -1.81139599e+00 -1.94120952e+00 3 1.07498453e+00 1.35912941e+00 1.59071790e+00 | 1.07498453e+00 1.35912941e+00 1.59071790e+00 4 -9.33612799e-02 -1.04892092e+00 -4.00762642e-01 | -9.33612799e-02 -1.04892092e+00 -4.00762642e-01 5 1.03191481e+00 1.50118750e+00 7.51254264e-01 | 1.03191481e+00 1.50118750e+00 7.51254264e-01 6 -2.01353806e+00 -1.81139599e+00 -1.94120952e+00 | -2.01353806e+00 -1.81139599e+00 -1.94120952e+00 7 1.07498453e+00 1.35912941e+00 1.59071790e+00 | 1.07498453e+00 1.35912941e+00 1.59071790e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = -5.413527892311334 2^p V(r_1,...,r_N) = -5.413527892311334 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 1.58245247e+00 3.29695972e+00 -2.93107033e-01 | 1.58245247e+00 3.29695972e+00 -2.93107033e-01 1 -1.48872240e+00 -2.23626649e+00 4.16212395e-01 | -1.48872240e+00 -2.23626649e+00 4.16212395e-01 2 -2.10069841e+00 1.39966936e+00 -1.15392382e+00 | -2.10069841e+00 1.39966936e+00 -1.15392382e+00 3 2.00696835e+00 -2.46036259e+00 1.03081846e+00 | 2.00696835e+00 -2.46036259e+00 1.03081846e+00 4 1.58245247e+00 3.29695972e+00 -2.93107033e-01 | 1.58245247e+00 3.29695972e+00 -2.93107033e-01 5 -1.48872240e+00 -2.23626649e+00 4.16212395e-01 | -1.48872240e+00 -2.23626649e+00 4.16212395e-01 6 -2.10069841e+00 1.39966936e+00 -1.15392382e+00 | -2.10069841e+00 1.39966936e+00 -1.15392382e+00 7 2.00696835e+00 -2.46036259e+00 1.03081846e+00 | 2.00696835e+00 -2.46036259e+00 1.03081846e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TTT (Configuration in file "config-GaN-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)) = 152.54707184431362 2^p V(r_1,...,r_N) = 152.54707184431368 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 1.19293795e+01 5.13699324e+00 2.87792272e+00 | 1.19293795e+01 5.13699324e+00 2.87792272e+00 1 -1.56891617e+01 -1.22783417e+01 1.67820933e+01 | -1.56891617e+01 -1.22783417e+01 1.67820933e+01 2 -8.16232744e+00 9.54347574e+00 -1.33832760e+01 | -8.16232744e+00 9.54347574e+00 -1.33832760e+01 3 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 | 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 4 1.19293795e+01 5.13699324e+00 2.87792272e+00 | 1.19293795e+01 5.13699324e+00 2.87792272e+00 5 -1.56891617e+01 -1.22783417e+01 1.67820933e+01 | -1.56891617e+01 -1.22783417e+01 1.67820933e+01 6 -8.16232744e+00 9.54347574e+00 -1.33832760e+01 | -8.16232744e+00 9.54347574e+00 -1.33832760e+01 7 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 | 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 8 1.19293795e+01 5.13699324e+00 2.87792272e+00 | 1.19293795e+01 5.13699324e+00 2.87792272e+00 9 -1.56891617e+01 -1.22783417e+01 1.67820933e+01 | -1.56891617e+01 -1.22783417e+01 1.67820933e+01 10 -8.16232744e+00 9.54347574e+00 -1.33832760e+01 | -8.16232744e+00 9.54347574e+00 -1.33832760e+01 11 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 | 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 12 1.19293795e+01 5.13699324e+00 2.87792272e+00 | 1.19293795e+01 5.13699324e+00 2.87792272e+00 13 -1.56891617e+01 -1.22783417e+01 1.67820933e+01 | -1.56891617e+01 -1.22783417e+01 1.67820933e+01 14 -8.16232744e+00 9.54347574e+00 -1.33832760e+01 | -8.16232744e+00 9.54347574e+00 -1.33832760e+01 15 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 | 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 16 1.19293795e+01 5.13699324e+00 2.87792272e+00 | 1.19293795e+01 5.13699324e+00 2.87792272e+00 17 -1.56891617e+01 -1.22783417e+01 1.67820933e+01 | -1.56891617e+01 -1.22783417e+01 1.67820933e+01 18 -8.16232744e+00 9.54347574e+00 -1.33832760e+01 | -8.16232744e+00 9.54347574e+00 -1.33832760e+01 19 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 | 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 20 1.19293795e+01 5.13699324e+00 2.87792272e+00 | 1.19293795e+01 5.13699324e+00 2.87792272e+00 21 -1.56891617e+01 -1.22783417e+01 1.67820933e+01 | -1.56891617e+01 -1.22783417e+01 1.67820933e+01 22 -8.16232744e+00 9.54347574e+00 -1.33832760e+01 | -8.16232744e+00 9.54347574e+00 -1.33832760e+01 23 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 | 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 24 1.19293795e+01 5.13699324e+00 2.87792272e+00 | 1.19293795e+01 5.13699324e+00 2.87792272e+00 25 -1.56891617e+01 -1.22783417e+01 1.67820933e+01 | -1.56891617e+01 -1.22783417e+01 1.67820933e+01 26 -8.16232744e+00 9.54347574e+00 -1.33832760e+01 | -8.16232744e+00 9.54347574e+00 -1.33832760e+01 27 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 | 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 28 1.19293795e+01 5.13699324e+00 2.87792272e+00 | 1.19293795e+01 5.13699324e+00 2.87792272e+00 29 -1.56891617e+01 -1.22783417e+01 1.67820933e+01 | -1.56891617e+01 -1.22783417e+01 1.67820933e+01 30 -8.16232744e+00 9.54347574e+00 -1.33832760e+01 | -8.16232744e+00 9.54347574e+00 -1.33832760e+01 31 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 | 1.19221097e+01 -2.40212726e+00 -6.27674002e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TTF (Configuration in file "config-GaN-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)) = 28.726760111913546 2^p V(r_1,...,r_N) = 28.726760111913507 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 -9.48658337e+00 4.68597241e+00 -1.82301341e+01 | -9.48658337e+00 4.68597241e+00 -1.82301341e+01 1 5.45932372e+00 -6.57189952e+00 -1.84897645e+01 | 5.45932372e+00 -6.57189952e+00 -1.84897645e+01 2 1.15272448e+01 5.76033941e+00 1.13475468e+01 | 1.15272448e+01 5.76033941e+00 1.13475468e+01 3 -7.49998511e+00 -3.87441230e+00 2.53723518e+01 | -7.49998511e+00 -3.87441230e+00 2.53723518e+01 4 -9.48658337e+00 4.68597241e+00 -1.82301341e+01 | -9.48658337e+00 4.68597241e+00 -1.82301341e+01 5 5.45932372e+00 -6.57189952e+00 -1.84897645e+01 | 5.45932372e+00 -6.57189952e+00 -1.84897645e+01 6 1.15272448e+01 5.76033941e+00 1.13475468e+01 | 1.15272448e+01 5.76033941e+00 1.13475468e+01 7 -7.49998511e+00 -3.87441230e+00 2.53723518e+01 | -7.49998511e+00 -3.87441230e+00 2.53723518e+01 8 -9.48658337e+00 4.68597241e+00 -1.82301341e+01 | -9.48658337e+00 4.68597241e+00 -1.82301341e+01 9 5.45932372e+00 -6.57189952e+00 -1.84897645e+01 | 5.45932372e+00 -6.57189952e+00 -1.84897645e+01 10 1.15272448e+01 5.76033941e+00 1.13475468e+01 | 1.15272448e+01 5.76033941e+00 1.13475468e+01 11 -7.49998511e+00 -3.87441230e+00 2.53723518e+01 | -7.49998511e+00 -3.87441230e+00 2.53723518e+01 12 -9.48658337e+00 4.68597241e+00 -1.82301341e+01 | -9.48658337e+00 4.68597241e+00 -1.82301341e+01 13 5.45932372e+00 -6.57189952e+00 -1.84897645e+01 | 5.45932372e+00 -6.57189952e+00 -1.84897645e+01 14 1.15272448e+01 5.76033941e+00 1.13475468e+01 | 1.15272448e+01 5.76033941e+00 1.13475468e+01 15 -7.49998511e+00 -3.87441230e+00 2.53723518e+01 | -7.49998511e+00 -3.87441230e+00 2.53723518e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TFT (Configuration in file "config-GaN-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)) = 0.7710386823575012 2^p V(r_1,...,r_N) = 0.7710386823575408 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.86648238e+00 -1.91832634e+01 -2.00327897e+00 | 8.86648238e+00 -1.91832634e+01 -2.00327897e+00 1 -2.27102331e+00 1.30838131e+01 -2.68115769e+00 | -2.27102331e+00 1.30838131e+01 -2.68115769e+00 2 -2.40533839e+00 -1.35748398e+01 2.47910402e+00 | -2.40533839e+00 -1.35748398e+01 2.47910402e+00 3 -4.19012069e+00 1.96742901e+01 2.20533264e+00 | -4.19012069e+00 1.96742901e+01 2.20533264e+00 4 8.86648238e+00 -1.91832634e+01 -2.00327897e+00 | 8.86648238e+00 -1.91832634e+01 -2.00327897e+00 5 -2.27102331e+00 1.30838131e+01 -2.68115769e+00 | -2.27102331e+00 1.30838131e+01 -2.68115769e+00 6 -2.40533839e+00 -1.35748398e+01 2.47910402e+00 | -2.40533839e+00 -1.35748398e+01 2.47910402e+00 7 -4.19012069e+00 1.96742901e+01 2.20533264e+00 | -4.19012069e+00 1.96742901e+01 2.20533264e+00 8 8.86648238e+00 -1.91832634e+01 -2.00327897e+00 | 8.86648238e+00 -1.91832634e+01 -2.00327897e+00 9 -2.27102331e+00 1.30838131e+01 -2.68115769e+00 | -2.27102331e+00 1.30838131e+01 -2.68115769e+00 10 -2.40533839e+00 -1.35748398e+01 2.47910402e+00 | -2.40533839e+00 -1.35748398e+01 2.47910402e+00 11 -4.19012069e+00 1.96742901e+01 2.20533264e+00 | -4.19012069e+00 1.96742901e+01 2.20533264e+00 12 8.86648238e+00 -1.91832634e+01 -2.00327897e+00 | 8.86648238e+00 -1.91832634e+01 -2.00327897e+00 13 -2.27102331e+00 1.30838131e+01 -2.68115769e+00 | -2.27102331e+00 1.30838131e+01 -2.68115769e+00 14 -2.40533839e+00 -1.35748398e+01 2.47910402e+00 | -2.40533839e+00 -1.35748398e+01 2.47910402e+00 15 -4.19012069e+00 1.96742901e+01 2.20533264e+00 | -4.19012069e+00 1.96742901e+01 2.20533264e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TFF (Configuration in file "config-GaN-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)) = 20.196278331902853 2^p V(r_1,...,r_N) = 20.196278331902857 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 -4.84822166e+00 -1.47371048e+01 -1.62394603e+01 | -4.84822166e+00 -1.47371048e+01 -1.62394603e+01 1 2.97336298e+00 1.35945201e+01 -1.72247342e+01 | 2.97336298e+00 1.35945201e+01 -1.72247342e+01 2 7.52628248e+00 -2.09986755e+01 1.30097800e+01 | 7.52628248e+00 -2.09986755e+01 1.30097800e+01 3 -5.65142380e+00 2.21412602e+01 2.04544145e+01 | -5.65142380e+00 2.21412602e+01 2.04544145e+01 4 -4.84822166e+00 -1.47371048e+01 -1.62394603e+01 | -4.84822166e+00 -1.47371048e+01 -1.62394603e+01 5 2.97336298e+00 1.35945201e+01 -1.72247342e+01 | 2.97336298e+00 1.35945201e+01 -1.72247342e+01 6 7.52628248e+00 -2.09986755e+01 1.30097800e+01 | 7.52628248e+00 -2.09986755e+01 1.30097800e+01 7 -5.65142380e+00 2.21412602e+01 2.04544145e+01 | -5.65142380e+00 2.21412602e+01 2.04544145e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FTT (Configuration in file "config-GaN-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)) = 104.63258060516581 2^p V(r_1,...,r_N) = 104.63258060516591 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 -3.56021661e+01 7.65476692e+00 -2.70298723e+01 | -3.56021661e+01 7.65476692e+00 -2.70298723e+01 1 2.98837348e+01 -1.11386201e+01 -1.71783010e+01 | 2.98837348e+01 -1.11386201e+01 -1.71783010e+01 2 4.22231483e+01 1.08839707e+01 2.70930083e+01 | 4.22231483e+01 1.08839707e+01 2.70930083e+01 3 -3.65047170e+01 -7.40011754e+00 1.71151650e+01 | -3.65047170e+01 -7.40011754e+00 1.71151650e+01 4 -3.56021661e+01 7.65476692e+00 -2.70298723e+01 | -3.56021661e+01 7.65476692e+00 -2.70298723e+01 5 2.98837348e+01 -1.11386201e+01 -1.71783010e+01 | 2.98837348e+01 -1.11386201e+01 -1.71783010e+01 6 4.22231483e+01 1.08839707e+01 2.70930083e+01 | 4.22231483e+01 1.08839707e+01 2.70930083e+01 7 -3.65047170e+01 -7.40011754e+00 1.71151650e+01 | -3.65047170e+01 -7.40011754e+00 1.71151650e+01 8 -3.56021661e+01 7.65476692e+00 -2.70298723e+01 | -3.56021661e+01 7.65476692e+00 -2.70298723e+01 9 2.98837348e+01 -1.11386201e+01 -1.71783010e+01 | 2.98837348e+01 -1.11386201e+01 -1.71783010e+01 10 4.22231483e+01 1.08839707e+01 2.70930083e+01 | 4.22231483e+01 1.08839707e+01 2.70930083e+01 11 -3.65047170e+01 -7.40011754e+00 1.71151650e+01 | -3.65047170e+01 -7.40011754e+00 1.71151650e+01 12 -3.56021661e+01 7.65476692e+00 -2.70298723e+01 | -3.56021661e+01 7.65476692e+00 -2.70298723e+01 13 2.98837348e+01 -1.11386201e+01 -1.71783010e+01 | 2.98837348e+01 -1.11386201e+01 -1.71783010e+01 14 4.22231483e+01 1.08839707e+01 2.70930083e+01 | 4.22231483e+01 1.08839707e+01 2.70930083e+01 15 -3.65047170e+01 -7.40011754e+00 1.71151650e+01 | -3.65047170e+01 -7.40011754e+00 1.71151650e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FTF (Configuration in file "config-GaN-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)) = 6.9313707293446125 2^p V(r_1,...,r_N) = 6.931370729344612 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 -1.31105828e+01 -3.38390997e+00 -1.51784291e+01 | -1.31105828e+01 -3.38390997e+00 -1.51784291e+01 1 1.72655067e+01 5.93255529e+00 -1.75017474e+01 | 1.72655067e+01 5.93255529e+00 -1.75017474e+01 2 1.45082399e+01 -8.11217203e+00 1.52870948e+01 | 1.45082399e+01 -8.11217203e+00 1.52870948e+01 3 -1.86631638e+01 5.56352670e+00 1.73930817e+01 | -1.86631638e+01 5.56352670e+00 1.73930817e+01 4 -1.31105828e+01 -3.38390997e+00 -1.51784291e+01 | -1.31105828e+01 -3.38390997e+00 -1.51784291e+01 5 1.72655067e+01 5.93255529e+00 -1.75017474e+01 | 1.72655067e+01 5.93255529e+00 -1.75017474e+01 6 1.45082399e+01 -8.11217203e+00 1.52870948e+01 | 1.45082399e+01 -8.11217203e+00 1.52870948e+01 7 -1.86631638e+01 5.56352670e+00 1.73930817e+01 | -1.86631638e+01 5.56352670e+00 1.73930817e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FFT (Configuration in file "config-GaN-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)) = 2.379016192567222 2^p V(r_1,...,r_N) = 2.3790161925672244 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 -1.08398791e+01 -1.70883662e+01 5.85394634e+00 | -1.08398791e+01 -1.70883662e+01 5.85394634e+00 1 7.44152555e+00 9.41397467e+00 -1.51276328e-01 | 7.44152555e+00 9.41397467e+00 -1.51276328e-01 2 1.26875980e+01 -1.20056697e+01 -6.67546683e+00 | 1.26875980e+01 -1.20056697e+01 -6.67546683e+00 3 -9.28924445e+00 1.96800613e+01 9.72796824e-01 | -9.28924445e+00 1.96800613e+01 9.72796824e-01 4 -1.08398791e+01 -1.70883662e+01 5.85394634e+00 | -1.08398791e+01 -1.70883662e+01 5.85394634e+00 5 7.44152555e+00 9.41397467e+00 -1.51276328e-01 | 7.44152555e+00 9.41397467e+00 -1.51276328e-01 6 1.26875980e+01 -1.20056697e+01 -6.67546683e+00 | 1.26875980e+01 -1.20056697e+01 -6.67546683e+00 7 -9.28924445e+00 1.96800613e+01 9.72796824e-01 | -9.28924445e+00 1.96800613e+01 9.72796824e-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.