!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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)) = 341.7006995812568 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)) = 79.09821991719166 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)) = 108.9670272234152 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)) = 6.61440807992505 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)) = 36.57720694792609 2^p V(r_1,...,r_N) = 36.577206947926065 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 -1.72431960e+01 -5.63310534e+00 -2.09981881e+01 | -1.72431960e+01 -5.63310534e+00 -2.09981881e+01 1 2.04908411e+01 3.38157647e+00 -1.88160510e+01 | 2.04908411e+01 3.38157647e+00 -1.88160510e+01 2 1.61991537e+01 -2.78998011e+00 1.78250908e+01 | 1.61991537e+01 -2.78998011e+00 1.78250908e+01 3 -1.94467988e+01 5.04150899e+00 2.19891483e+01 | -1.94467988e+01 5.04150899e+00 2.19891483e+01 4 -1.72431960e+01 -5.63310534e+00 -2.09981881e+01 | -1.72431960e+01 -5.63310534e+00 -2.09981881e+01 5 2.04908411e+01 3.38157647e+00 -1.88160510e+01 | 2.04908411e+01 3.38157647e+00 -1.88160510e+01 6 1.61991537e+01 -2.78998011e+00 1.78250908e+01 | 1.61991537e+01 -2.78998011e+00 1.78250908e+01 7 -1.94467988e+01 5.04150899e+00 2.19891483e+01 | -1.94467988e+01 5.04150899e+00 2.19891483e+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)) = 54.20470646747325 2^p V(r_1,...,r_N) = 54.204706467473244 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 -2.05649160e+01 -2.27951709e+01 4.82685123e+00 | -2.05649160e+01 -2.27951709e+01 4.82685123e+00 1 2.15702181e+01 2.09055172e+01 2.68217309e+00 | 2.15702181e+01 2.09055172e+01 2.68217309e+00 2 3.32735892e+01 -2.88079100e+01 -5.39697583e+00 | 3.32735892e+01 -2.88079100e+01 -5.39697583e+00 3 -3.42788913e+01 3.06975636e+01 -2.11204849e+00 | -3.42788913e+01 3.06975636e+01 -2.11204849e+00 4 -2.05649160e+01 -2.27951709e+01 4.82685123e+00 | -2.05649160e+01 -2.27951709e+01 4.82685123e+00 5 2.15702181e+01 2.09055172e+01 2.68217309e+00 | 2.15702181e+01 2.09055172e+01 2.68217309e+00 6 3.32735892e+01 -2.88079100e+01 -5.39697583e+00 | 3.32735892e+01 -2.88079100e+01 -5.39697583e+00 7 -3.42788913e+01 3.06975636e+01 -2.11204849e+00 | -3.42788913e+01 3.06975636e+01 -2.11204849e+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)) = -32.77412203853552 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)) = -9.294469720706067 2^p V(r_1,...,r_N) = -9.294469720706083 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 7.08395360e-02 4.14866170e+00 1.72650119e+00 | 7.08395360e-02 4.14866170e+00 1.72650119e+00 1 6.67181194e-01 -1.81635491e+00 2.34768976e+00 | 6.67181194e-01 -1.81635491e+00 2.34768976e+00 2 1.26333153e+00 -2.76832665e+00 -1.23915952e+00 | 1.26333153e+00 -2.76832665e+00 -1.23915952e+00 3 -2.00135226e+00 4.36019862e-01 -2.83503143e+00 | -2.00135226e+00 4.36019862e-01 -2.83503143e+00 4 7.08395360e-02 4.14866170e+00 1.72650119e+00 | 7.08395360e-02 4.14866170e+00 1.72650119e+00 5 6.67181194e-01 -1.81635491e+00 2.34768976e+00 | 6.67181194e-01 -1.81635491e+00 2.34768976e+00 6 1.26333153e+00 -2.76832665e+00 -1.23915952e+00 | 1.26333153e+00 -2.76832665e+00 -1.23915952e+00 7 -2.00135226e+00 4.36019862e-01 -2.83503143e+00 | -2.00135226e+00 4.36019862e-01 -2.83503143e+00 8 7.08395360e-02 4.14866170e+00 1.72650119e+00 | 7.08395360e-02 4.14866170e+00 1.72650119e+00 9 6.67181194e-01 -1.81635491e+00 2.34768976e+00 | 6.67181194e-01 -1.81635491e+00 2.34768976e+00 10 1.26333153e+00 -2.76832665e+00 -1.23915952e+00 | 1.26333153e+00 -2.76832665e+00 -1.23915952e+00 11 -2.00135226e+00 4.36019862e-01 -2.83503143e+00 | -2.00135226e+00 4.36019862e-01 -2.83503143e+00 12 7.08395360e-02 4.14866170e+00 1.72650119e+00 | 7.08395360e-02 4.14866170e+00 1.72650119e+00 13 6.67181194e-01 -1.81635491e+00 2.34768976e+00 | 6.67181194e-01 -1.81635491e+00 2.34768976e+00 14 1.26333153e+00 -2.76832665e+00 -1.23915952e+00 | 1.26333153e+00 -2.76832665e+00 -1.23915952e+00 15 -2.00135226e+00 4.36019862e-01 -2.83503143e+00 | -2.00135226e+00 4.36019862e-01 -2.83503143e+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)) = -15.137703215288614 2^p V(r_1,...,r_N) = -15.137703215288646 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 3.13966440e+00 -6.05209611e-01 -1.48761900e-01 | 3.13966440e+00 -6.05209611e-01 -1.48761900e-01 1 -3.65968763e-01 1.14334231e+00 4.50507881e+00 | -3.65968763e-01 1.14334231e+00 4.50507881e+00 2 -4.01932054e+00 -6.07571671e-01 -1.94744992e+00 | -4.01932054e+00 -6.07571671e-01 -1.94744992e+00 3 1.24562490e+00 6.94389699e-02 -2.40886699e+00 | 1.24562490e+00 6.94389699e-02 -2.40886699e+00 4 3.13966440e+00 -6.05209611e-01 -1.48761900e-01 | 3.13966440e+00 -6.05209611e-01 -1.48761900e-01 5 -3.65968763e-01 1.14334231e+00 4.50507881e+00 | -3.65968763e-01 1.14334231e+00 4.50507881e+00 6 -4.01932054e+00 -6.07571671e-01 -1.94744992e+00 | -4.01932054e+00 -6.07571671e-01 -1.94744992e+00 7 1.24562490e+00 6.94389699e-02 -2.40886699e+00 | 1.24562490e+00 6.94389699e-02 -2.40886699e+00 8 3.13966440e+00 -6.05209611e-01 -1.48761900e-01 | 3.13966440e+00 -6.05209611e-01 -1.48761900e-01 9 -3.65968763e-01 1.14334231e+00 4.50507881e+00 | -3.65968763e-01 1.14334231e+00 4.50507881e+00 10 -4.01932054e+00 -6.07571671e-01 -1.94744992e+00 | -4.01932054e+00 -6.07571671e-01 -1.94744992e+00 11 1.24562490e+00 6.94389699e-02 -2.40886699e+00 | 1.24562490e+00 6.94389699e-02 -2.40886699e+00 12 3.13966440e+00 -6.05209611e-01 -1.48761900e-01 | 3.13966440e+00 -6.05209611e-01 -1.48761900e-01 13 -3.65968763e-01 1.14334231e+00 4.50507881e+00 | -3.65968763e-01 1.14334231e+00 4.50507881e+00 14 -4.01932054e+00 -6.07571671e-01 -1.94744992e+00 | -4.01932054e+00 -6.07571671e-01 -1.94744992e+00 15 1.24562490e+00 6.94389699e-02 -2.40886699e+00 | 1.24562490e+00 6.94389699e-02 -2.40886699e+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)) = -2.616300978206457 2^p V(r_1,...,r_N) = -2.6163009782064575 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 6.19744311e-01 2.94677724e+00 2.70603539e+00 | 6.19744311e-01 2.94677724e+00 2.70603539e+00 1 -2.95253002e+00 -1.75275358e+00 1.97257469e+00 | -2.95253002e+00 -1.75275358e+00 1.97257469e+00 2 1.63098435e+00 8.69839211e-01 -1.33558115e+00 | 1.63098435e+00 8.69839211e-01 -1.33558115e+00 3 7.01801366e-01 -2.06386287e+00 -3.34302893e+00 | 7.01801366e-01 -2.06386287e+00 -3.34302893e+00 4 6.19744311e-01 2.94677724e+00 2.70603539e+00 | 6.19744311e-01 2.94677724e+00 2.70603539e+00 5 -2.95253002e+00 -1.75275358e+00 1.97257469e+00 | -2.95253002e+00 -1.75275358e+00 1.97257469e+00 6 1.63098435e+00 8.69839211e-01 -1.33558115e+00 | 1.63098435e+00 8.69839211e-01 -1.33558115e+00 7 7.01801366e-01 -2.06386287e+00 -3.34302893e+00 | 7.01801366e-01 -2.06386287e+00 -3.34302893e+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)) = -14.296884289463632 2^p V(r_1,...,r_N) = -14.29688428946364 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 3.05373885e+00 -8.78053083e-01 -2.11357318e+00 | 3.05373885e+00 -8.78053083e-01 -2.11357318e+00 1 -2.57716537e+00 -3.60139767e-01 6.54710768e-01 | -2.57716537e+00 -3.60139767e-01 6.54710768e-01 2 -2.63224167e+00 1.56146089e+00 -1.16136821e+00 | -2.63224167e+00 1.56146089e+00 -1.16136821e+00 3 2.15566819e+00 -3.23268042e-01 2.62023062e+00 | 2.15566819e+00 -3.23268042e-01 2.62023062e+00 4 3.05373885e+00 -8.78053083e-01 -2.11357318e+00 | 3.05373885e+00 -8.78053083e-01 -2.11357318e+00 5 -2.57716537e+00 -3.60139767e-01 6.54710768e-01 | -2.57716537e+00 -3.60139767e-01 6.54710768e-01 6 -2.63224167e+00 1.56146089e+00 -1.16136821e+00 | -2.63224167e+00 1.56146089e+00 -1.16136821e+00 7 2.15566819e+00 -3.23268042e-01 2.62023062e+00 | 2.15566819e+00 -3.23268042e-01 2.62023062e+00 8 3.05373885e+00 -8.78053083e-01 -2.11357318e+00 | 3.05373885e+00 -8.78053083e-01 -2.11357318e+00 9 -2.57716537e+00 -3.60139767e-01 6.54710768e-01 | -2.57716537e+00 -3.60139767e-01 6.54710768e-01 10 -2.63224167e+00 1.56146089e+00 -1.16136821e+00 | -2.63224167e+00 1.56146089e+00 -1.16136821e+00 11 2.15566819e+00 -3.23268042e-01 2.62023062e+00 | 2.15566819e+00 -3.23268042e-01 2.62023062e+00 12 3.05373885e+00 -8.78053083e-01 -2.11357318e+00 | 3.05373885e+00 -8.78053083e-01 -2.11357318e+00 13 -2.57716537e+00 -3.60139767e-01 6.54710768e-01 | -2.57716537e+00 -3.60139767e-01 6.54710768e-01 14 -2.63224167e+00 1.56146089e+00 -1.16136821e+00 | -2.63224167e+00 1.56146089e+00 -1.16136821e+00 15 2.15566819e+00 -3.23268042e-01 2.62023062e+00 | 2.15566819e+00 -3.23268042e-01 2.62023062e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -6.3112548547251395 2^p V(r_1,...,r_N) = -6.311254854725142 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 -3.31839261e-01 -5.82298640e-01 3.52825152e-01 | -3.31839261e-01 -5.82298640e-01 3.52825152e-01 1 6.01330499e-01 1.81515558e-01 6.82268560e-01 | 6.01330499e-01 1.81515558e-01 6.82268560e-01 2 -1.21597257e+00 1.14877936e+00 -7.77518162e-01 | -1.21597257e+00 1.14877936e+00 -7.77518162e-01 3 9.46481332e-01 -7.47996279e-01 -2.57575550e-01 | 9.46481332e-01 -7.47996279e-01 -2.57575550e-01 4 -3.31839261e-01 -5.82298640e-01 3.52825152e-01 | -3.31839261e-01 -5.82298640e-01 3.52825152e-01 5 6.01330499e-01 1.81515558e-01 6.82268560e-01 | 6.01330499e-01 1.81515558e-01 6.82268560e-01 6 -1.21597257e+00 1.14877936e+00 -7.77518162e-01 | -1.21597257e+00 1.14877936e+00 -7.77518162e-01 7 9.46481332e-01 -7.47996279e-01 -2.57575550e-01 | 9.46481332e-01 -7.47996279e-01 -2.57575550e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -6.541278456121721 2^p V(r_1,...,r_N) = -6.541278456121722 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 -9.66531439e-01 -9.90242281e-01 -2.72218237e+00 | -9.66531439e-01 -9.90242281e-01 -2.72218237e+00 1 5.13573105e-01 1.05271774e+00 -1.82047658e+00 | 5.13573105e-01 1.05271774e+00 -1.82047658e+00 2 8.56643430e-01 -1.07826802e+00 1.16915609e+00 | 8.56643430e-01 -1.07826802e+00 1.16915609e+00 3 -4.03685096e-01 1.01579257e+00 3.37350286e+00 | -4.03685096e-01 1.01579257e+00 3.37350286e+00 4 -9.66531439e-01 -9.90242281e-01 -2.72218237e+00 | -9.66531439e-01 -9.90242281e-01 -2.72218237e+00 5 5.13573105e-01 1.05271774e+00 -1.82047658e+00 | 5.13573105e-01 1.05271774e+00 -1.82047658e+00 6 8.56643430e-01 -1.07826802e+00 1.16915609e+00 | 8.56643430e-01 -1.07826802e+00 1.16915609e+00 7 -4.03685096e-01 1.01579257e+00 3.37350286e+00 | -4.03685096e-01 1.01579257e+00 3.37350286e+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)) = 126.16335065821815 2^p V(r_1,...,r_N) = 126.1633506582185 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 -1.30351825e+01 -3.34108419e+00 5.80784663e+00 | -1.30351825e+01 -3.34108419e+00 5.80784663e+00 1 8.49581301e+00 7.01330527e+00 1.44770599e+01 | 8.49581301e+00 7.01330527e+00 1.44770599e+01 2 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 | 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 3 -7.80506914e+00 5.61272052e+00 -1.08239293e+01 | -7.80506914e+00 5.61272052e+00 -1.08239293e+01 4 -1.30351825e+01 -3.34108419e+00 5.80784663e+00 | -1.30351825e+01 -3.34108419e+00 5.80784663e+00 5 8.49581301e+00 7.01330527e+00 1.44770599e+01 | 8.49581301e+00 7.01330527e+00 1.44770599e+01 6 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 | 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 7 -7.80506914e+00 5.61272052e+00 -1.08239293e+01 | -7.80506914e+00 5.61272052e+00 -1.08239293e+01 8 -1.30351825e+01 -3.34108419e+00 5.80784663e+00 | -1.30351825e+01 -3.34108419e+00 5.80784663e+00 9 8.49581301e+00 7.01330527e+00 1.44770599e+01 | 8.49581301e+00 7.01330527e+00 1.44770599e+01 10 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 | 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 11 -7.80506914e+00 5.61272052e+00 -1.08239293e+01 | -7.80506914e+00 5.61272052e+00 -1.08239293e+01 12 -1.30351825e+01 -3.34108419e+00 5.80784663e+00 | -1.30351825e+01 -3.34108419e+00 5.80784663e+00 13 8.49581301e+00 7.01330527e+00 1.44770599e+01 | 8.49581301e+00 7.01330527e+00 1.44770599e+01 14 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 | 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 15 -7.80506914e+00 5.61272052e+00 -1.08239293e+01 | -7.80506914e+00 5.61272052e+00 -1.08239293e+01 16 -1.30351825e+01 -3.34108419e+00 5.80784663e+00 | -1.30351825e+01 -3.34108419e+00 5.80784663e+00 17 8.49581301e+00 7.01330527e+00 1.44770599e+01 | 8.49581301e+00 7.01330527e+00 1.44770599e+01 18 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 | 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 19 -7.80506914e+00 5.61272052e+00 -1.08239293e+01 | -7.80506914e+00 5.61272052e+00 -1.08239293e+01 20 -1.30351825e+01 -3.34108419e+00 5.80784663e+00 | -1.30351825e+01 -3.34108419e+00 5.80784663e+00 21 8.49581301e+00 7.01330527e+00 1.44770599e+01 | 8.49581301e+00 7.01330527e+00 1.44770599e+01 22 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 | 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 23 -7.80506914e+00 5.61272052e+00 -1.08239293e+01 | -7.80506914e+00 5.61272052e+00 -1.08239293e+01 24 -1.30351825e+01 -3.34108419e+00 5.80784663e+00 | -1.30351825e+01 -3.34108419e+00 5.80784663e+00 25 8.49581301e+00 7.01330527e+00 1.44770599e+01 | 8.49581301e+00 7.01330527e+00 1.44770599e+01 26 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 | 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 27 -7.80506914e+00 5.61272052e+00 -1.08239293e+01 | -7.80506914e+00 5.61272052e+00 -1.08239293e+01 28 -1.30351825e+01 -3.34108419e+00 5.80784663e+00 | -1.30351825e+01 -3.34108419e+00 5.80784663e+00 29 8.49581301e+00 7.01330527e+00 1.44770599e+01 | 8.49581301e+00 7.01330527e+00 1.44770599e+01 30 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 | 1.23444386e+01 -9.28494161e+00 -9.46097719e+00 31 -7.80506914e+00 5.61272052e+00 -1.08239293e+01 | -7.80506914e+00 5.61272052e+00 -1.08239293e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 14.213912713716258 2^p V(r_1,...,r_N) = 14.213912713716294 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 1.66726651e+00 1.22956277e+01 -2.12014025e+01 | 1.66726651e+00 1.22956277e+01 -2.12014025e+01 1 -5.11291747e+00 -1.38664964e+01 -1.43329910e+01 | -5.11291747e+00 -1.38664964e+01 -1.43329910e+01 2 6.57964320e+00 -2.40575199e-01 1.55916624e+01 | 6.57964320e+00 -2.40575199e-01 1.55916624e+01 3 -3.13399223e+00 1.81144392e+00 1.99427311e+01 | -3.13399223e+00 1.81144392e+00 1.99427311e+01 4 1.66726651e+00 1.22956277e+01 -2.12014025e+01 | 1.66726651e+00 1.22956277e+01 -2.12014025e+01 5 -5.11291747e+00 -1.38664964e+01 -1.43329910e+01 | -5.11291747e+00 -1.38664964e+01 -1.43329910e+01 6 6.57964320e+00 -2.40575199e-01 1.55916624e+01 | 6.57964320e+00 -2.40575199e-01 1.55916624e+01 7 -3.13399223e+00 1.81144392e+00 1.99427311e+01 | -3.13399223e+00 1.81144392e+00 1.99427311e+01 8 1.66726651e+00 1.22956277e+01 -2.12014025e+01 | 1.66726651e+00 1.22956277e+01 -2.12014025e+01 9 -5.11291747e+00 -1.38664964e+01 -1.43329910e+01 | -5.11291747e+00 -1.38664964e+01 -1.43329910e+01 10 6.57964320e+00 -2.40575199e-01 1.55916624e+01 | 6.57964320e+00 -2.40575199e-01 1.55916624e+01 11 -3.13399223e+00 1.81144392e+00 1.99427311e+01 | -3.13399223e+00 1.81144392e+00 1.99427311e+01 12 1.66726651e+00 1.22956277e+01 -2.12014025e+01 | 1.66726651e+00 1.22956277e+01 -2.12014025e+01 13 -5.11291747e+00 -1.38664964e+01 -1.43329910e+01 | -5.11291747e+00 -1.38664964e+01 -1.43329910e+01 14 6.57964320e+00 -2.40575199e-01 1.55916624e+01 | 6.57964320e+00 -2.40575199e-01 1.55916624e+01 15 -3.13399223e+00 1.81144392e+00 1.99427311e+01 | -3.13399223e+00 1.81144392e+00 1.99427311e+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)) = 6.036618698479602 2^p V(r_1,...,r_N) = 6.036618698479603 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 4.42587352e-01 -1.30201961e+01 1.08479358e+00 | 4.42587352e-01 -1.30201961e+01 1.08479358e+00 1 -4.20634069e-01 1.42504325e+01 2.59341262e+00 | -4.20634069e-01 1.42504325e+01 2.59341262e+00 2 -1.14412963e+00 -2.33201559e+01 -1.45940074e+00 | -1.14412963e+00 -2.33201559e+01 -1.45940074e+00 3 1.12217634e+00 2.20899195e+01 -2.21880547e+00 | 1.12217634e+00 2.20899195e+01 -2.21880547e+00 4 4.42587352e-01 -1.30201961e+01 1.08479358e+00 | 4.42587352e-01 -1.30201961e+01 1.08479358e+00 5 -4.20634069e-01 1.42504325e+01 2.59341262e+00 | -4.20634069e-01 1.42504325e+01 2.59341262e+00 6 -1.14412963e+00 -2.33201559e+01 -1.45940074e+00 | -1.14412963e+00 -2.33201559e+01 -1.45940074e+00 7 1.12217634e+00 2.20899195e+01 -2.21880547e+00 | 1.12217634e+00 2.20899195e+01 -2.21880547e+00 8 4.42587352e-01 -1.30201961e+01 1.08479358e+00 | 4.42587352e-01 -1.30201961e+01 1.08479358e+00 9 -4.20634069e-01 1.42504325e+01 2.59341262e+00 | -4.20634069e-01 1.42504325e+01 2.59341262e+00 10 -1.14412963e+00 -2.33201559e+01 -1.45940074e+00 | -1.14412963e+00 -2.33201559e+01 -1.45940074e+00 11 1.12217634e+00 2.20899195e+01 -2.21880547e+00 | 1.12217634e+00 2.20899195e+01 -2.21880547e+00 12 4.42587352e-01 -1.30201961e+01 1.08479358e+00 | 4.42587352e-01 -1.30201961e+01 1.08479358e+00 13 -4.20634069e-01 1.42504325e+01 2.59341262e+00 | -4.20634069e-01 1.42504325e+01 2.59341262e+00 14 -1.14412963e+00 -2.33201559e+01 -1.45940074e+00 | -1.14412963e+00 -2.33201559e+01 -1.45940074e+00 15 1.12217634e+00 2.20899195e+01 -2.21880547e+00 | 1.12217634e+00 2.20899195e+01 -2.21880547e+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)) = 14.297170914269259 2^p V(r_1,...,r_N) = 14.29717091426925 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 8.76309315e+00 -1.47338154e+01 -1.42120309e+01 | 8.76309315e+00 -1.47338154e+01 -1.42120309e+01 1 -7.33380699e+00 1.43698003e+01 -1.61659247e+01 | -7.33380699e+00 1.43698003e+01 -1.61659247e+01 2 -9.38956189e+00 -2.06343865e+01 1.51015554e+01 | -9.38956189e+00 -2.06343865e+01 1.51015554e+01 3 7.96027573e+00 2.09984016e+01 1.52764002e+01 | 7.96027573e+00 2.09984016e+01 1.52764002e+01 4 8.76309315e+00 -1.47338154e+01 -1.42120309e+01 | 8.76309315e+00 -1.47338154e+01 -1.42120309e+01 5 -7.33380699e+00 1.43698003e+01 -1.61659247e+01 | -7.33380699e+00 1.43698003e+01 -1.61659247e+01 6 -9.38956189e+00 -2.06343865e+01 1.51015554e+01 | -9.38956189e+00 -2.06343865e+01 1.51015554e+01 7 7.96027573e+00 2.09984016e+01 1.52764002e+01 | 7.96027573e+00 2.09984016e+01 1.52764002e+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)) = 110.2634260492549 2^p V(r_1,...,r_N) = 110.26342604925503 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 -4.58947896e+01 -1.17793717e+01 -2.74406123e+01 | -4.58947896e+01 -1.17793717e+01 -2.74406123e+01 1 3.89743344e+01 1.48593698e+01 -1.83273974e+01 | 3.89743344e+01 1.48593698e+01 -1.83273974e+01 2 3.83733868e+01 -1.51814425e+01 3.01495728e+01 | 3.83733868e+01 -1.51814425e+01 3.01495728e+01 3 -3.14529316e+01 1.21014443e+01 1.56184368e+01 | -3.14529316e+01 1.21014443e+01 1.56184368e+01 4 -4.58947896e+01 -1.17793717e+01 -2.74406123e+01 | -4.58947896e+01 -1.17793717e+01 -2.74406123e+01 5 3.89743344e+01 1.48593698e+01 -1.83273974e+01 | 3.89743344e+01 1.48593698e+01 -1.83273974e+01 6 3.83733868e+01 -1.51814425e+01 3.01495728e+01 | 3.83733868e+01 -1.51814425e+01 3.01495728e+01 7 -3.14529316e+01 1.21014443e+01 1.56184368e+01 | -3.14529316e+01 1.21014443e+01 1.56184368e+01 8 -4.58947896e+01 -1.17793717e+01 -2.74406123e+01 | -4.58947896e+01 -1.17793717e+01 -2.74406123e+01 9 3.89743344e+01 1.48593698e+01 -1.83273974e+01 | 3.89743344e+01 1.48593698e+01 -1.83273974e+01 10 3.83733868e+01 -1.51814425e+01 3.01495728e+01 | 3.83733868e+01 -1.51814425e+01 3.01495728e+01 11 -3.14529316e+01 1.21014443e+01 1.56184368e+01 | -3.14529316e+01 1.21014443e+01 1.56184368e+01 12 -4.58947896e+01 -1.17793717e+01 -2.74406123e+01 | -4.58947896e+01 -1.17793717e+01 -2.74406123e+01 13 3.89743344e+01 1.48593698e+01 -1.83273974e+01 | 3.89743344e+01 1.48593698e+01 -1.83273974e+01 14 3.83733868e+01 -1.51814425e+01 3.01495728e+01 | 3.83733868e+01 -1.51814425e+01 3.01495728e+01 15 -3.14529316e+01 1.21014443e+01 1.56184368e+01 | -3.14529316e+01 1.21014443e+01 1.56184368e+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)) = 2.459636836619495 2^p V(r_1,...,r_N) = 2.459636836619507 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 -1.14113781e+01 -1.71798097e+01 5.20598736e+00 | -1.14113781e+01 -1.71798097e+01 5.20598736e+00 1 8.18862043e+00 9.44822608e+00 -2.66960567e-01 | 8.18862043e+00 9.44822608e+00 -2.66960567e-01 2 1.20236686e+01 -1.04620124e+01 -4.96013321e+00 | 1.20236686e+01 -1.04620124e+01 -4.96013321e+00 3 -8.80091095e+00 1.81935960e+01 2.11064154e-02 | -8.80091095e+00 1.81935960e+01 2.11064154e-02 4 -1.14113781e+01 -1.71798097e+01 5.20598736e+00 | -1.14113781e+01 -1.71798097e+01 5.20598736e+00 5 8.18862043e+00 9.44822608e+00 -2.66960567e-01 | 8.18862043e+00 9.44822608e+00 -2.66960567e-01 6 1.20236686e+01 -1.04620124e+01 -4.96013321e+00 | 1.20236686e+01 -1.04620124e+01 -4.96013321e+00 7 -8.80091095e+00 1.81935960e+01 2.11064154e-02 | -8.80091095e+00 1.81935960e+01 2.11064154e-02 ------------------------------------------------------------------------------------------------------------------------ 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.