!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_000 Supported species : H Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = 302.72836146602606 2^p V(r_1,...,r_N) = 302.7283614660262 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 3.61423994e+01 1.70332208e+01 2.67041656e+01 | 3.61423994e+01 1.70332208e+01 2.67041656e+01 1 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 | 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 2 -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 | -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 3 -4.46750723e+01 7.62742712e+01 -1.78070986e+01 | -4.46750723e+01 7.62742712e+01 -1.78070986e+01 4 3.61423994e+01 1.70332208e+01 2.67041656e+01 | 3.61423994e+01 1.70332208e+01 2.67041656e+01 5 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 | 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 6 -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 | -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 7 -4.46750723e+01 7.62742712e+01 -1.78070986e+01 | -4.46750723e+01 7.62742712e+01 -1.78070986e+01 8 3.61423994e+01 1.70332208e+01 2.67041656e+01 | 3.61423994e+01 1.70332208e+01 2.67041656e+01 9 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 | 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 10 -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 | -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 11 -4.46750723e+01 7.62742712e+01 -1.78070986e+01 | -4.46750723e+01 7.62742712e+01 -1.78070986e+01 12 3.61423994e+01 1.70332208e+01 2.67041656e+01 | 3.61423994e+01 1.70332208e+01 2.67041656e+01 13 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 | 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 14 -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 | -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 15 -4.46750723e+01 7.62742712e+01 -1.78070986e+01 | -4.46750723e+01 7.62742712e+01 -1.78070986e+01 16 3.61423994e+01 1.70332208e+01 2.67041656e+01 | 3.61423994e+01 1.70332208e+01 2.67041656e+01 17 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 | 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 18 -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 | -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 19 -4.46750723e+01 7.62742712e+01 -1.78070986e+01 | -4.46750723e+01 7.62742712e+01 -1.78070986e+01 20 3.61423994e+01 1.70332208e+01 2.67041656e+01 | 3.61423994e+01 1.70332208e+01 2.67041656e+01 21 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 | 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 22 -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 | -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 23 -4.46750723e+01 7.62742712e+01 -1.78070986e+01 | -4.46750723e+01 7.62742712e+01 -1.78070986e+01 24 3.61423994e+01 1.70332208e+01 2.67041656e+01 | 3.61423994e+01 1.70332208e+01 2.67041656e+01 25 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 | 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 26 -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 | -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 27 -4.46750723e+01 7.62742712e+01 -1.78070986e+01 | -4.46750723e+01 7.62742712e+01 -1.78070986e+01 28 3.61423994e+01 1.70332208e+01 2.67041656e+01 | 3.61423994e+01 1.70332208e+01 2.67041656e+01 29 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 | 3.71456845e+01 -7.17282993e+01 -5.66269417e+00 30 -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 | -2.86130116e+01 -2.15791927e+01 -3.23437281e+00 31 -4.46750723e+01 7.62742712e+01 -1.78070986e+01 | -4.46750723e+01 7.62742712e+01 -1.78070986e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = 83.49370833661158 2^p V(r_1,...,r_N) = 83.4937083366116 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 1.47795811e+01 -1.43169710e+01 -2.23074257e+01 | 1.47795811e+01 -1.43169710e+01 -2.23074257e+01 1 9.92122517e+00 1.05549981e+01 -1.49315344e+01 | 9.92122517e+00 1.05549981e+01 -1.49315344e+01 2 1.72489105e+01 -1.76561044e+01 5.18219518e+01 | 1.72489105e+01 -1.76561044e+01 5.18219518e+01 3 -4.19497168e+01 2.14180772e+01 -1.45829917e+01 | -4.19497168e+01 2.14180772e+01 -1.45829917e+01 4 1.47795811e+01 -1.43169710e+01 -2.23074257e+01 | 1.47795811e+01 -1.43169710e+01 -2.23074257e+01 5 9.92122517e+00 1.05549981e+01 -1.49315344e+01 | 9.92122517e+00 1.05549981e+01 -1.49315344e+01 6 1.72489105e+01 -1.76561044e+01 5.18219518e+01 | 1.72489105e+01 -1.76561044e+01 5.18219518e+01 7 -4.19497168e+01 2.14180772e+01 -1.45829917e+01 | -4.19497168e+01 2.14180772e+01 -1.45829917e+01 8 1.47795811e+01 -1.43169710e+01 -2.23074257e+01 | 1.47795811e+01 -1.43169710e+01 -2.23074257e+01 9 9.92122517e+00 1.05549981e+01 -1.49315344e+01 | 9.92122517e+00 1.05549981e+01 -1.49315344e+01 10 1.72489105e+01 -1.76561044e+01 5.18219518e+01 | 1.72489105e+01 -1.76561044e+01 5.18219518e+01 11 -4.19497168e+01 2.14180772e+01 -1.45829917e+01 | -4.19497168e+01 2.14180772e+01 -1.45829917e+01 12 1.47795811e+01 -1.43169710e+01 -2.23074257e+01 | 1.47795811e+01 -1.43169710e+01 -2.23074257e+01 13 9.92122517e+00 1.05549981e+01 -1.49315344e+01 | 9.92122517e+00 1.05549981e+01 -1.49315344e+01 14 1.72489105e+01 -1.76561044e+01 5.18219518e+01 | 1.72489105e+01 -1.76561044e+01 5.18219518e+01 15 -4.19497168e+01 2.14180772e+01 -1.45829917e+01 | -4.19497168e+01 2.14180772e+01 -1.45829917e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = 99.36383708059448 2^p V(r_1,...,r_N) = 99.36383708059456 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 -1.26316406e+01 -3.65386039e+00 3.31695968e+01 | -1.26316406e+01 -3.65386039e+00 3.31695968e+01 1 5.67997322e+01 1.28285752e+01 -4.11653687e+00 | 5.67997322e+01 1.28285752e+01 -4.11653687e+00 2 1.29444545e+01 -8.44784430e+00 -3.54990191e+01 | 1.29444545e+01 -8.44784430e+00 -3.54990191e+01 3 -5.71125461e+01 -7.26870481e-01 6.44595919e+00 | -5.71125461e+01 -7.26870481e-01 6.44595919e+00 4 -1.26316406e+01 -3.65386039e+00 3.31695968e+01 | -1.26316406e+01 -3.65386039e+00 3.31695968e+01 5 5.67997322e+01 1.28285752e+01 -4.11653687e+00 | 5.67997322e+01 1.28285752e+01 -4.11653687e+00 6 1.29444545e+01 -8.44784430e+00 -3.54990191e+01 | 1.29444545e+01 -8.44784430e+00 -3.54990191e+01 7 -5.71125461e+01 -7.26870481e-01 6.44595919e+00 | -5.71125461e+01 -7.26870481e-01 6.44595919e+00 8 -1.26316406e+01 -3.65386039e+00 3.31695968e+01 | -1.26316406e+01 -3.65386039e+00 3.31695968e+01 9 5.67997322e+01 1.28285752e+01 -4.11653687e+00 | 5.67997322e+01 1.28285752e+01 -4.11653687e+00 10 1.29444545e+01 -8.44784430e+00 -3.54990191e+01 | 1.29444545e+01 -8.44784430e+00 -3.54990191e+01 11 -5.71125461e+01 -7.26870481e-01 6.44595919e+00 | -5.71125461e+01 -7.26870481e-01 6.44595919e+00 12 -1.26316406e+01 -3.65386039e+00 3.31695968e+01 | -1.26316406e+01 -3.65386039e+00 3.31695968e+01 13 5.67997322e+01 1.28285752e+01 -4.11653687e+00 | 5.67997322e+01 1.28285752e+01 -4.11653687e+00 14 1.29444545e+01 -8.44784430e+00 -3.54990191e+01 | 1.29444545e+01 -8.44784430e+00 -3.54990191e+01 15 -5.71125461e+01 -7.26870481e-01 6.44595919e+00 | -5.71125461e+01 -7.26870481e-01 6.44595919e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = 16.879199000200362 2^p V(r_1,...,r_N) = 16.879199000200355 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 -1.62014081e+01 2.18684818e+01 7.07840534e-01 | -1.62014081e+01 2.18684818e+01 7.07840534e-01 1 -3.12960414e+00 -1.82980231e+01 8.32834030e+00 | -3.12960414e+00 -1.82980231e+01 8.32834030e+00 2 5.06668588e+00 -8.19483898e+00 -2.72661940e+00 | 5.06668588e+00 -8.19483898e+00 -2.72661940e+00 3 1.42643264e+01 4.62438029e+00 -6.30956144e+00 | 1.42643264e+01 4.62438029e+00 -6.30956144e+00 4 -1.62014081e+01 2.18684818e+01 7.07840534e-01 | -1.62014081e+01 2.18684818e+01 7.07840534e-01 5 -3.12960414e+00 -1.82980231e+01 8.32834030e+00 | -3.12960414e+00 -1.82980231e+01 8.32834030e+00 6 5.06668588e+00 -8.19483898e+00 -2.72661940e+00 | 5.06668588e+00 -8.19483898e+00 -2.72661940e+00 7 1.42643264e+01 4.62438029e+00 -6.30956144e+00 | 1.42643264e+01 4.62438029e+00 -6.30956144e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = 94.03468103568778 2^p V(r_1,...,r_N) = 94.03468103568773 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 2.99224707e+01 -2.28863153e+01 8.50929632e+00 | 2.99224707e+01 -2.28863153e+01 8.50929632e+00 1 -1.30982976e+01 1.03958238e+01 -2.95521204e+01 | -1.30982976e+01 1.03958238e+01 -2.95521204e+01 2 -2.30674928e+01 8.62905462e+00 3.09525788e+01 | -2.30674928e+01 8.62905462e+00 3.09525788e+01 3 6.24331973e+00 3.86143687e+00 -9.90975470e+00 | 6.24331973e+00 3.86143687e+00 -9.90975470e+00 4 2.99224707e+01 -2.28863153e+01 8.50929632e+00 | 2.99224707e+01 -2.28863153e+01 8.50929632e+00 5 -1.30982976e+01 1.03958238e+01 -2.95521204e+01 | -1.30982976e+01 1.03958238e+01 -2.95521204e+01 6 -2.30674928e+01 8.62905462e+00 3.09525788e+01 | -2.30674928e+01 8.62905462e+00 3.09525788e+01 7 6.24331973e+00 3.86143687e+00 -9.90975470e+00 | 6.24331973e+00 3.86143687e+00 -9.90975470e+00 8 2.99224707e+01 -2.28863153e+01 8.50929632e+00 | 2.99224707e+01 -2.28863153e+01 8.50929632e+00 9 -1.30982976e+01 1.03958238e+01 -2.95521204e+01 | -1.30982976e+01 1.03958238e+01 -2.95521204e+01 10 -2.30674928e+01 8.62905462e+00 3.09525788e+01 | -2.30674928e+01 8.62905462e+00 3.09525788e+01 11 6.24331973e+00 3.86143687e+00 -9.90975470e+00 | 6.24331973e+00 3.86143687e+00 -9.90975470e+00 12 2.99224707e+01 -2.28863153e+01 8.50929632e+00 | 2.99224707e+01 -2.28863153e+01 8.50929632e+00 13 -1.30982976e+01 1.03958238e+01 -2.95521204e+01 | -1.30982976e+01 1.03958238e+01 -2.95521204e+01 14 -2.30674928e+01 8.62905462e+00 3.09525788e+01 | -2.30674928e+01 8.62905462e+00 3.09525788e+01 15 6.24331973e+00 3.86143687e+00 -9.90975470e+00 | 6.24331973e+00 3.86143687e+00 -9.90975470e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = 28.767214702471538 2^p V(r_1,...,r_N) = 28.76721470247153 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 2.18905244e+01 4.21378697e+00 4.99187380e+01 | 2.18905244e+01 4.21378697e+00 4.99187380e+01 1 1.08721523e+01 -1.06522694e+01 2.12979038e+00 | 1.08721523e+01 -1.06522694e+01 2.12979038e+00 2 1.90348151e+01 -9.89552492e+00 -2.39006965e+01 | 1.90348151e+01 -9.89552492e+00 -2.39006965e+01 3 -5.17974919e+01 1.63340074e+01 -2.81478318e+01 | -5.17974919e+01 1.63340074e+01 -2.81478318e+01 4 2.18905244e+01 4.21378697e+00 4.99187380e+01 | 2.18905244e+01 4.21378697e+00 4.99187380e+01 5 1.08721523e+01 -1.06522694e+01 2.12979038e+00 | 1.08721523e+01 -1.06522694e+01 2.12979038e+00 6 1.90348151e+01 -9.89552492e+00 -2.39006965e+01 | 1.90348151e+01 -9.89552492e+00 -2.39006965e+01 7 -5.17974919e+01 1.63340074e+01 -2.81478318e+01 | -5.17974919e+01 1.63340074e+01 -2.81478318e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = 39.81074953414671 2^p V(r_1,...,r_N) = 39.810749534146716 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 -2.09168551e+01 9.24827180e+00 -3.41984259e+00 | -2.09168551e+01 9.24827180e+00 -3.41984259e+00 1 2.04673370e+00 1.32995380e+01 -6.24242755e+00 | 2.04673370e+00 1.32995380e+01 -6.24242755e+00 2 9.32729663e+00 -2.99827791e+00 1.90989647e+01 | 9.32729663e+00 -2.99827791e+00 1.90989647e+01 3 9.54282478e+00 -1.95495319e+01 -9.43669454e+00 | 9.54282478e+00 -1.95495319e+01 -9.43669454e+00 4 -2.09168551e+01 9.24827180e+00 -3.41984259e+00 | -2.09168551e+01 9.24827180e+00 -3.41984259e+00 5 2.04673370e+00 1.32995380e+01 -6.24242755e+00 | 2.04673370e+00 1.32995380e+01 -6.24242755e+00 6 9.32729663e+00 -2.99827791e+00 1.90989647e+01 | 9.32729663e+00 -2.99827791e+00 1.90989647e+01 7 9.54282478e+00 -1.95495319e+01 -9.43669454e+00 | 9.54282478e+00 -1.95495319e+01 -9.43669454e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 518.2362192880577 2^p V(r_1,...,r_N) = 518.2362192880576 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 8.99954279e+00 -9.81815242e+00 2.13238794e+00 | 8.99954279e+00 -9.81815242e+00 2.13238794e+00 1 -1.82098666e+01 8.89801778e+00 -1.34604981e+01 | -1.82098666e+01 8.89801778e+00 -1.34604981e+01 2 -6.11887941e+00 -6.92841471e+00 2.74173147e+00 | -6.11887941e+00 -6.92841471e+00 2.74173147e+00 3 1.53292032e+01 7.84854935e+00 8.58637874e+00 | 1.53292032e+01 7.84854935e+00 8.58637874e+00 4 8.99954279e+00 -9.81815242e+00 2.13238794e+00 | 8.99954279e+00 -9.81815242e+00 2.13238794e+00 5 -1.82098666e+01 8.89801778e+00 -1.34604981e+01 | -1.82098666e+01 8.89801778e+00 -1.34604981e+01 6 -6.11887941e+00 -6.92841471e+00 2.74173147e+00 | -6.11887941e+00 -6.92841471e+00 2.74173147e+00 7 1.53292032e+01 7.84854935e+00 8.58637874e+00 | 1.53292032e+01 7.84854935e+00 8.58637874e+00 8 8.99954279e+00 -9.81815242e+00 2.13238794e+00 | 8.99954279e+00 -9.81815242e+00 2.13238794e+00 9 -1.82098666e+01 8.89801778e+00 -1.34604981e+01 | -1.82098666e+01 8.89801778e+00 -1.34604981e+01 10 -6.11887941e+00 -6.92841471e+00 2.74173147e+00 | -6.11887941e+00 -6.92841471e+00 2.74173147e+00 11 1.53292032e+01 7.84854935e+00 8.58637874e+00 | 1.53292032e+01 7.84854935e+00 8.58637874e+00 12 8.99954279e+00 -9.81815242e+00 2.13238794e+00 | 8.99954279e+00 -9.81815242e+00 2.13238794e+00 13 -1.82098666e+01 8.89801778e+00 -1.34604981e+01 | -1.82098666e+01 8.89801778e+00 -1.34604981e+01 14 -6.11887941e+00 -6.92841471e+00 2.74173147e+00 | -6.11887941e+00 -6.92841471e+00 2.74173147e+00 15 1.53292032e+01 7.84854935e+00 8.58637874e+00 | 1.53292032e+01 7.84854935e+00 8.58637874e+00 16 8.99954279e+00 -9.81815242e+00 2.13238794e+00 | 8.99954279e+00 -9.81815242e+00 2.13238794e+00 17 -1.82098666e+01 8.89801778e+00 -1.34604981e+01 | -1.82098666e+01 8.89801778e+00 -1.34604981e+01 18 -6.11887941e+00 -6.92841471e+00 2.74173147e+00 | -6.11887941e+00 -6.92841471e+00 2.74173147e+00 19 1.53292032e+01 7.84854935e+00 8.58637874e+00 | 1.53292032e+01 7.84854935e+00 8.58637874e+00 20 8.99954279e+00 -9.81815242e+00 2.13238794e+00 | 8.99954279e+00 -9.81815242e+00 2.13238794e+00 21 -1.82098666e+01 8.89801778e+00 -1.34604981e+01 | -1.82098666e+01 8.89801778e+00 -1.34604981e+01 22 -6.11887941e+00 -6.92841471e+00 2.74173147e+00 | -6.11887941e+00 -6.92841471e+00 2.74173147e+00 23 1.53292032e+01 7.84854935e+00 8.58637874e+00 | 1.53292032e+01 7.84854935e+00 8.58637874e+00 24 8.99954279e+00 -9.81815242e+00 2.13238794e+00 | 8.99954279e+00 -9.81815242e+00 2.13238794e+00 25 -1.82098666e+01 8.89801778e+00 -1.34604981e+01 | -1.82098666e+01 8.89801778e+00 -1.34604981e+01 26 -6.11887941e+00 -6.92841471e+00 2.74173147e+00 | -6.11887941e+00 -6.92841471e+00 2.74173147e+00 27 1.53292032e+01 7.84854935e+00 8.58637874e+00 | 1.53292032e+01 7.84854935e+00 8.58637874e+00 28 8.99954279e+00 -9.81815242e+00 2.13238794e+00 | 8.99954279e+00 -9.81815242e+00 2.13238794e+00 29 -1.82098666e+01 8.89801778e+00 -1.34604981e+01 | -1.82098666e+01 8.89801778e+00 -1.34604981e+01 30 -6.11887941e+00 -6.92841471e+00 2.74173147e+00 | -6.11887941e+00 -6.92841471e+00 2.74173147e+00 31 1.53292032e+01 7.84854935e+00 8.58637874e+00 | 1.53292032e+01 7.84854935e+00 8.58637874e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 261.901865749143 2^p V(r_1,...,r_N) = 261.90186574914276 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 -1.68153600e+01 -2.76909512e+01 -4.69403983e+01 | -1.68153600e+01 -2.76909512e+01 -4.69403983e+01 1 1.98009821e+01 1.89018720e+01 -3.27513721e+01 | 1.98009821e+01 1.89018720e+01 -3.27513721e+01 2 2.63921008e+01 -1.83092738e+01 4.25995312e+01 | 2.63921008e+01 -1.83092738e+01 4.25995312e+01 3 -2.93777229e+01 2.70983529e+01 3.70922392e+01 | -2.93777229e+01 2.70983529e+01 3.70922392e+01 4 -1.68153600e+01 -2.76909512e+01 -4.69403983e+01 | -1.68153600e+01 -2.76909512e+01 -4.69403983e+01 5 1.98009821e+01 1.89018720e+01 -3.27513721e+01 | 1.98009821e+01 1.89018720e+01 -3.27513721e+01 6 2.63921008e+01 -1.83092738e+01 4.25995312e+01 | 2.63921008e+01 -1.83092738e+01 4.25995312e+01 7 -2.93777229e+01 2.70983529e+01 3.70922392e+01 | -2.93777229e+01 2.70983529e+01 3.70922392e+01 8 -1.68153600e+01 -2.76909512e+01 -4.69403983e+01 | -1.68153600e+01 -2.76909512e+01 -4.69403983e+01 9 1.98009821e+01 1.89018720e+01 -3.27513721e+01 | 1.98009821e+01 1.89018720e+01 -3.27513721e+01 10 2.63921008e+01 -1.83092738e+01 4.25995312e+01 | 2.63921008e+01 -1.83092738e+01 4.25995312e+01 11 -2.93777229e+01 2.70983529e+01 3.70922392e+01 | -2.93777229e+01 2.70983529e+01 3.70922392e+01 12 -1.68153600e+01 -2.76909512e+01 -4.69403983e+01 | -1.68153600e+01 -2.76909512e+01 -4.69403983e+01 13 1.98009821e+01 1.89018720e+01 -3.27513721e+01 | 1.98009821e+01 1.89018720e+01 -3.27513721e+01 14 2.63921008e+01 -1.83092738e+01 4.25995312e+01 | 2.63921008e+01 -1.83092738e+01 4.25995312e+01 15 -2.93777229e+01 2.70983529e+01 3.70922392e+01 | -2.93777229e+01 2.70983529e+01 3.70922392e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 140.58883107989652 2^p V(r_1,...,r_N) = 140.58883107989652 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 8.98161235e+00 -2.67657926e+01 -6.00390014e+00 | 8.98161235e+00 -2.67657926e+01 -6.00390014e+00 1 -8.71662443e+00 2.50023410e+01 -1.09295915e+01 | -8.71662443e+00 2.50023410e+01 -1.09295915e+01 2 -3.09282864e+00 -2.28876502e+01 5.03956028e+00 | -3.09282864e+00 -2.28876502e+01 5.03956028e+00 3 2.82784072e+00 2.46511018e+01 1.18939313e+01 | 2.82784072e+00 2.46511018e+01 1.18939313e+01 4 8.98161235e+00 -2.67657926e+01 -6.00390014e+00 | 8.98161235e+00 -2.67657926e+01 -6.00390014e+00 5 -8.71662443e+00 2.50023410e+01 -1.09295915e+01 | -8.71662443e+00 2.50023410e+01 -1.09295915e+01 6 -3.09282864e+00 -2.28876502e+01 5.03956028e+00 | -3.09282864e+00 -2.28876502e+01 5.03956028e+00 7 2.82784072e+00 2.46511018e+01 1.18939313e+01 | 2.82784072e+00 2.46511018e+01 1.18939313e+01 8 8.98161235e+00 -2.67657926e+01 -6.00390014e+00 | 8.98161235e+00 -2.67657926e+01 -6.00390014e+00 9 -8.71662443e+00 2.50023410e+01 -1.09295915e+01 | -8.71662443e+00 2.50023410e+01 -1.09295915e+01 10 -3.09282864e+00 -2.28876502e+01 5.03956028e+00 | -3.09282864e+00 -2.28876502e+01 5.03956028e+00 11 2.82784072e+00 2.46511018e+01 1.18939313e+01 | 2.82784072e+00 2.46511018e+01 1.18939313e+01 12 8.98161235e+00 -2.67657926e+01 -6.00390014e+00 | 8.98161235e+00 -2.67657926e+01 -6.00390014e+00 13 -8.71662443e+00 2.50023410e+01 -1.09295915e+01 | -8.71662443e+00 2.50023410e+01 -1.09295915e+01 14 -3.09282864e+00 -2.28876502e+01 5.03956028e+00 | -3.09282864e+00 -2.28876502e+01 5.03956028e+00 15 2.82784072e+00 2.46511018e+01 1.18939313e+01 | 2.82784072e+00 2.46511018e+01 1.18939313e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 53.34106688326135 2^p V(r_1,...,r_N) = 53.34106688326136 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 7.18741947e+00 -1.90634152e+01 -1.89076125e+01 | 7.18741947e+00 -1.90634152e+01 -1.89076125e+01 1 3.76025784e-01 3.11222437e+01 -3.00280733e+01 | 3.76025784e-01 3.11222437e+01 -3.00280733e+01 2 -2.86124824e+00 -2.93814169e+01 2.73197922e+01 | -2.86124824e+00 -2.93814169e+01 2.73197922e+01 3 -4.70219701e+00 1.73225883e+01 2.16158936e+01 | -4.70219701e+00 1.73225883e+01 2.16158936e+01 4 7.18741947e+00 -1.90634152e+01 -1.89076125e+01 | 7.18741947e+00 -1.90634152e+01 -1.89076125e+01 5 3.76025784e-01 3.11222437e+01 -3.00280733e+01 | 3.76025784e-01 3.11222437e+01 -3.00280733e+01 6 -2.86124824e+00 -2.93814169e+01 2.73197922e+01 | -2.86124824e+00 -2.93814169e+01 2.73197922e+01 7 -4.70219701e+00 1.73225883e+01 2.16158936e+01 | -4.70219701e+00 1.73225883e+01 2.16158936e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 137.5982480362597 2^p V(r_1,...,r_N) = 137.59824803625966 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 -2.59321020e+01 -9.38297618e+00 -8.20871176e+00 | -2.59321020e+01 -9.38297618e+00 -8.20871176e+00 1 2.45697579e+01 1.14504721e+01 -1.09318743e+01 | 2.45697579e+01 1.14504721e+01 -1.09318743e+01 2 2.40353355e+01 -7.91365043e+00 1.11245974e+01 | 2.40353355e+01 -7.91365043e+00 1.11245974e+01 3 -2.26729914e+01 5.84615451e+00 8.01598861e+00 | -2.26729914e+01 5.84615451e+00 8.01598861e+00 4 -2.59321020e+01 -9.38297618e+00 -8.20871176e+00 | -2.59321020e+01 -9.38297618e+00 -8.20871176e+00 5 2.45697579e+01 1.14504721e+01 -1.09318743e+01 | 2.45697579e+01 1.14504721e+01 -1.09318743e+01 6 2.40353355e+01 -7.91365043e+00 1.11245974e+01 | 2.40353355e+01 -7.91365043e+00 1.11245974e+01 7 -2.26729914e+01 5.84615451e+00 8.01598861e+00 | -2.26729914e+01 5.84615451e+00 8.01598861e+00 8 -2.59321020e+01 -9.38297618e+00 -8.20871176e+00 | -2.59321020e+01 -9.38297618e+00 -8.20871176e+00 9 2.45697579e+01 1.14504721e+01 -1.09318743e+01 | 2.45697579e+01 1.14504721e+01 -1.09318743e+01 10 2.40353355e+01 -7.91365043e+00 1.11245974e+01 | 2.40353355e+01 -7.91365043e+00 1.11245974e+01 11 -2.26729914e+01 5.84615451e+00 8.01598861e+00 | -2.26729914e+01 5.84615451e+00 8.01598861e+00 12 -2.59321020e+01 -9.38297618e+00 -8.20871176e+00 | -2.59321020e+01 -9.38297618e+00 -8.20871176e+00 13 2.45697579e+01 1.14504721e+01 -1.09318743e+01 | 2.45697579e+01 1.14504721e+01 -1.09318743e+01 14 2.40353355e+01 -7.91365043e+00 1.11245974e+01 | 2.40353355e+01 -7.91365043e+00 1.11245974e+01 15 -2.26729914e+01 5.84615451e+00 8.01598861e+00 | -2.26729914e+01 5.84615451e+00 8.01598861e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 69.32146943785858 2^p V(r_1,...,r_N) = 69.32146943785858 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 -2.52014639e+01 5.59600136e+00 -2.60523269e+01 | -2.52014639e+01 5.59600136e+00 -2.60523269e+01 1 2.74031992e+01 1.72008413e+00 -2.34107059e+01 | 2.74031992e+01 1.72008413e+00 -2.34107059e+01 2 2.51207865e+01 -1.61990393e+00 2.53701465e+01 | 2.51207865e+01 -1.61990393e+00 2.53701465e+01 3 -2.73225218e+01 -5.69618155e+00 2.40928863e+01 | -2.73225218e+01 -5.69618155e+00 2.40928863e+01 4 -2.52014639e+01 5.59600136e+00 -2.60523269e+01 | -2.52014639e+01 5.59600136e+00 -2.60523269e+01 5 2.74031992e+01 1.72008413e+00 -2.34107059e+01 | 2.74031992e+01 1.72008413e+00 -2.34107059e+01 6 2.51207865e+01 -1.61990393e+00 2.53701465e+01 | 2.51207865e+01 -1.61990393e+00 2.53701465e+01 7 -2.73225218e+01 -5.69618155e+00 2.40928863e+01 | -2.73225218e+01 -5.69618155e+00 2.40928863e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 41.922739601367304 2^p V(r_1,...,r_N) = 41.92273960136731 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 -2.16949350e+01 -2.32772705e+01 6.15854955e+00 | -2.16949350e+01 -2.32772705e+01 6.15854955e+00 1 2.12801587e+01 2.42191407e+01 6.89335773e+00 | 2.12801587e+01 2.42191407e+01 6.89335773e+00 2 1.89066166e+01 -1.87359901e+01 -6.36374708e+00 | 1.89066166e+01 -1.87359901e+01 -6.36374708e+00 3 -1.84918403e+01 1.77941199e+01 -6.68816020e+00 | -1.84918403e+01 1.77941199e+01 -6.68816020e+00 4 -2.16949350e+01 -2.32772705e+01 6.15854955e+00 | -2.16949350e+01 -2.32772705e+01 6.15854955e+00 5 2.12801587e+01 2.42191407e+01 6.89335773e+00 | 2.12801587e+01 2.42191407e+01 6.89335773e+00 6 1.89066166e+01 -1.87359901e+01 -6.36374708e+00 | 1.89066166e+01 -1.87359901e+01 -6.36374708e+00 7 -1.84918403e+01 1.77941199e+01 -6.68816020e+00 | -1.84918403e+01 1.77941199e+01 -6.68816020e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Zr, PBC = TTT (Configuration in file "config-HZr-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)) = 48.821132772564646 2^p V(r_1,...,r_N) = 48.82113277256464 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 -1.45058176e+00 5.76083995e+00 1.11015746e+00 | -1.45058176e+00 5.76083995e+00 1.11015746e+00 1 1.10107889e+00 -7.38310885e+00 1.75892810e+00 | 1.10107889e+00 -7.38310885e+00 1.75892810e+00 2 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 | 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 3 -2.00692702e+00 7.53075893e+00 8.89314698e-01 | -2.00692702e+00 7.53075893e+00 8.89314698e-01 4 -1.45058176e+00 5.76083995e+00 1.11015746e+00 | -1.45058176e+00 5.76083995e+00 1.11015746e+00 5 1.10107889e+00 -7.38310885e+00 1.75892810e+00 | 1.10107889e+00 -7.38310885e+00 1.75892810e+00 6 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 | 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 7 -2.00692702e+00 7.53075893e+00 8.89314698e-01 | -2.00692702e+00 7.53075893e+00 8.89314698e-01 8 -1.45058176e+00 5.76083995e+00 1.11015746e+00 | -1.45058176e+00 5.76083995e+00 1.11015746e+00 9 1.10107889e+00 -7.38310885e+00 1.75892810e+00 | 1.10107889e+00 -7.38310885e+00 1.75892810e+00 10 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 | 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 11 -2.00692702e+00 7.53075893e+00 8.89314698e-01 | -2.00692702e+00 7.53075893e+00 8.89314698e-01 12 -1.45058176e+00 5.76083995e+00 1.11015746e+00 | -1.45058176e+00 5.76083995e+00 1.11015746e+00 13 1.10107889e+00 -7.38310885e+00 1.75892810e+00 | 1.10107889e+00 -7.38310885e+00 1.75892810e+00 14 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 | 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 15 -2.00692702e+00 7.53075893e+00 8.89314698e-01 | -2.00692702e+00 7.53075893e+00 8.89314698e-01 16 -1.45058176e+00 5.76083995e+00 1.11015746e+00 | -1.45058176e+00 5.76083995e+00 1.11015746e+00 17 1.10107889e+00 -7.38310885e+00 1.75892810e+00 | 1.10107889e+00 -7.38310885e+00 1.75892810e+00 18 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 | 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 19 -2.00692702e+00 7.53075893e+00 8.89314698e-01 | -2.00692702e+00 7.53075893e+00 8.89314698e-01 20 -1.45058176e+00 5.76083995e+00 1.11015746e+00 | -1.45058176e+00 5.76083995e+00 1.11015746e+00 21 1.10107889e+00 -7.38310885e+00 1.75892810e+00 | 1.10107889e+00 -7.38310885e+00 1.75892810e+00 22 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 | 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 23 -2.00692702e+00 7.53075893e+00 8.89314698e-01 | -2.00692702e+00 7.53075893e+00 8.89314698e-01 24 -1.45058176e+00 5.76083995e+00 1.11015746e+00 | -1.45058176e+00 5.76083995e+00 1.11015746e+00 25 1.10107889e+00 -7.38310885e+00 1.75892810e+00 | 1.10107889e+00 -7.38310885e+00 1.75892810e+00 26 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 | 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 27 -2.00692702e+00 7.53075893e+00 8.89314698e-01 | -2.00692702e+00 7.53075893e+00 8.89314698e-01 28 -1.45058176e+00 5.76083995e+00 1.11015746e+00 | -1.45058176e+00 5.76083995e+00 1.11015746e+00 29 1.10107889e+00 -7.38310885e+00 1.75892810e+00 | 1.10107889e+00 -7.38310885e+00 1.75892810e+00 30 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 | 2.35642989e+00 -5.90849004e+00 -3.75840026e+00 31 -2.00692702e+00 7.53075893e+00 8.89314698e-01 | -2.00692702e+00 7.53075893e+00 8.89314698e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Zr, PBC = TTF (Configuration in file "config-HZr-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)) = 0.590449786438812 2^p V(r_1,...,r_N) = 0.5904497864387939 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 1.25132405e+00 -3.46434908e+00 -1.55213196e+01 | 1.25132405e+00 -3.46434908e+00 -1.55213196e+01 1 -6.13483149e-01 -2.63452895e+00 -1.04641470e+01 | -6.13483149e-01 -2.63452895e+00 -1.04641470e+01 2 2.66626063e+00 -7.39364837e-01 8.67992598e+00 | 2.66626063e+00 -7.39364837e-01 8.67992598e+00 3 -3.30410153e+00 6.83824287e+00 1.73055406e+01 | -3.30410153e+00 6.83824287e+00 1.73055406e+01 4 1.25132405e+00 -3.46434908e+00 -1.55213196e+01 | 1.25132405e+00 -3.46434908e+00 -1.55213196e+01 5 -6.13483149e-01 -2.63452895e+00 -1.04641470e+01 | -6.13483149e-01 -2.63452895e+00 -1.04641470e+01 6 2.66626063e+00 -7.39364837e-01 8.67992598e+00 | 2.66626063e+00 -7.39364837e-01 8.67992598e+00 7 -3.30410153e+00 6.83824287e+00 1.73055406e+01 | -3.30410153e+00 6.83824287e+00 1.73055406e+01 8 1.25132405e+00 -3.46434908e+00 -1.55213196e+01 | 1.25132405e+00 -3.46434908e+00 -1.55213196e+01 9 -6.13483149e-01 -2.63452895e+00 -1.04641470e+01 | -6.13483149e-01 -2.63452895e+00 -1.04641470e+01 10 2.66626063e+00 -7.39364837e-01 8.67992598e+00 | 2.66626063e+00 -7.39364837e-01 8.67992598e+00 11 -3.30410153e+00 6.83824287e+00 1.73055406e+01 | -3.30410153e+00 6.83824287e+00 1.73055406e+01 12 1.25132405e+00 -3.46434908e+00 -1.55213196e+01 | 1.25132405e+00 -3.46434908e+00 -1.55213196e+01 13 -6.13483149e-01 -2.63452895e+00 -1.04641470e+01 | -6.13483149e-01 -2.63452895e+00 -1.04641470e+01 14 2.66626063e+00 -7.39364837e-01 8.67992598e+00 | 2.66626063e+00 -7.39364837e-01 8.67992598e+00 15 -3.30410153e+00 6.83824287e+00 1.73055406e+01 | -3.30410153e+00 6.83824287e+00 1.73055406e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Zr, PBC = TFT (Configuration in file "config-HZr-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)) = 37.37477797831018 2^p V(r_1,...,r_N) = 37.37477797831018 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 -6.37604317e+00 2.06999923e+01 -5.87873256e+00 | -6.37604317e+00 2.06999923e+01 -5.87873256e+00 1 -1.45814517e+00 -6.48458045e+00 2.00931461e+01 | -1.45814517e+00 -6.48458045e+00 2.00931461e+01 2 6.76448684e+00 -3.20686862e+00 2.89138612e+00 | 6.76448684e+00 -3.20686862e+00 2.89138612e+00 3 1.06970150e+00 -1.10085432e+01 -1.71057997e+01 | 1.06970150e+00 -1.10085432e+01 -1.71057997e+01 4 -6.37604317e+00 2.06999923e+01 -5.87873256e+00 | -6.37604317e+00 2.06999923e+01 -5.87873256e+00 5 -1.45814517e+00 -6.48458045e+00 2.00931461e+01 | -1.45814517e+00 -6.48458045e+00 2.00931461e+01 6 6.76448684e+00 -3.20686862e+00 2.89138612e+00 | 6.76448684e+00 -3.20686862e+00 2.89138612e+00 7 1.06970150e+00 -1.10085432e+01 -1.71057997e+01 | 1.06970150e+00 -1.10085432e+01 -1.71057997e+01 8 -6.37604317e+00 2.06999923e+01 -5.87873256e+00 | -6.37604317e+00 2.06999923e+01 -5.87873256e+00 9 -1.45814517e+00 -6.48458045e+00 2.00931461e+01 | -1.45814517e+00 -6.48458045e+00 2.00931461e+01 10 6.76448684e+00 -3.20686862e+00 2.89138612e+00 | 6.76448684e+00 -3.20686862e+00 2.89138612e+00 11 1.06970150e+00 -1.10085432e+01 -1.71057997e+01 | 1.06970150e+00 -1.10085432e+01 -1.71057997e+01 12 -6.37604317e+00 2.06999923e+01 -5.87873256e+00 | -6.37604317e+00 2.06999923e+01 -5.87873256e+00 13 -1.45814517e+00 -6.48458045e+00 2.00931461e+01 | -1.45814517e+00 -6.48458045e+00 2.00931461e+01 14 6.76448684e+00 -3.20686862e+00 2.89138612e+00 | 6.76448684e+00 -3.20686862e+00 2.89138612e+00 15 1.06970150e+00 -1.10085432e+01 -1.71057997e+01 | 1.06970150e+00 -1.10085432e+01 -1.71057997e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Zr, PBC = TFF (Configuration in file "config-HZr-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)) = 4.413647264327172 2^p V(r_1,...,r_N) = 4.413647264327166 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 1.36587867e+00 -5.13654083e+00 -4.41716579e+00 | 1.36587867e+00 -5.13654083e+00 -4.41716579e+00 1 1.99158155e+00 1.37792607e+01 -1.00039916e+01 | 1.99158155e+00 1.37792607e+01 -1.00039916e+01 2 4.11869289e-01 -2.12827901e+01 5.72037428e+00 | 4.11869289e-01 -2.12827901e+01 5.72037428e+00 3 -3.76932952e+00 1.26400703e+01 8.70078309e+00 | -3.76932952e+00 1.26400703e+01 8.70078309e+00 4 1.36587867e+00 -5.13654083e+00 -4.41716579e+00 | 1.36587867e+00 -5.13654083e+00 -4.41716579e+00 5 1.99158155e+00 1.37792607e+01 -1.00039916e+01 | 1.99158155e+00 1.37792607e+01 -1.00039916e+01 6 4.11869289e-01 -2.12827901e+01 5.72037428e+00 | 4.11869289e-01 -2.12827901e+01 5.72037428e+00 7 -3.76932952e+00 1.26400703e+01 8.70078309e+00 | -3.76932952e+00 1.26400703e+01 8.70078309e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Zr, PBC = FTT (Configuration in file "config-HZr-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)) = -24.113577982427742 2^p V(r_1,...,r_N) = -24.113577982427763 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 -1.48204722e+01 -1.27081173e+01 8.27317738e+00 | -1.48204722e+01 -1.27081173e+01 8.27317738e+00 1 2.13506733e+01 9.97384475e+00 6.26143595e+00 | 2.13506733e+01 9.97384475e+00 6.26143595e+00 2 7.13596362e+00 3.17989187e+00 -1.28712718e+01 | 7.13596362e+00 3.17989187e+00 -1.28712718e+01 3 -1.36661648e+01 -4.45619344e-01 -1.66334156e+00 | -1.36661648e+01 -4.45619344e-01 -1.66334156e+00 4 -1.48204722e+01 -1.27081173e+01 8.27317738e+00 | -1.48204722e+01 -1.27081173e+01 8.27317738e+00 5 2.13506733e+01 9.97384475e+00 6.26143595e+00 | 2.13506733e+01 9.97384475e+00 6.26143595e+00 6 7.13596362e+00 3.17989187e+00 -1.28712718e+01 | 7.13596362e+00 3.17989187e+00 -1.28712718e+01 7 -1.36661648e+01 -4.45619344e-01 -1.66334156e+00 | -1.36661648e+01 -4.45619344e-01 -1.66334156e+00 8 -1.48204722e+01 -1.27081173e+01 8.27317738e+00 | -1.48204722e+01 -1.27081173e+01 8.27317738e+00 9 2.13506733e+01 9.97384475e+00 6.26143595e+00 | 2.13506733e+01 9.97384475e+00 6.26143595e+00 10 7.13596362e+00 3.17989187e+00 -1.28712718e+01 | 7.13596362e+00 3.17989187e+00 -1.28712718e+01 11 -1.36661648e+01 -4.45619344e-01 -1.66334156e+00 | -1.36661648e+01 -4.45619344e-01 -1.66334156e+00 12 -1.48204722e+01 -1.27081173e+01 8.27317738e+00 | -1.48204722e+01 -1.27081173e+01 8.27317738e+00 13 2.13506733e+01 9.97384475e+00 6.26143595e+00 | 2.13506733e+01 9.97384475e+00 6.26143595e+00 14 7.13596362e+00 3.17989187e+00 -1.28712718e+01 | 7.13596362e+00 3.17989187e+00 -1.28712718e+01 15 -1.36661648e+01 -4.45619344e-01 -1.66334156e+00 | -1.36661648e+01 -4.45619344e-01 -1.66334156e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Zr, PBC = FTF (Configuration in file "config-HZr-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)) = 4.113463133972284 2^p V(r_1,...,r_N) = 4.113463133972301 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 -3.75429643e+00 -4.49909183e+00 -1.59184761e+01 | -3.75429643e+00 -4.49909183e+00 -1.59184761e+01 1 2.59894054e+00 2.24490498e+00 -5.69384468e+00 | 2.59894054e+00 2.24490498e+00 -5.69384468e+00 2 8.32013165e+00 -7.70075754e+00 6.87676261e+00 | 8.32013165e+00 -7.70075754e+00 6.87676261e+00 3 -7.16477576e+00 9.95494439e+00 1.47355582e+01 | -7.16477576e+00 9.95494439e+00 1.47355582e+01 4 -3.75429643e+00 -4.49909183e+00 -1.59184761e+01 | -3.75429643e+00 -4.49909183e+00 -1.59184761e+01 5 2.59894054e+00 2.24490498e+00 -5.69384468e+00 | 2.59894054e+00 2.24490498e+00 -5.69384468e+00 6 8.32013165e+00 -7.70075754e+00 6.87676261e+00 | 8.32013165e+00 -7.70075754e+00 6.87676261e+00 7 -7.16477576e+00 9.95494439e+00 1.47355582e+01 | -7.16477576e+00 9.95494439e+00 1.47355582e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Zr, PBC = FFT (Configuration in file "config-HZr-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)) = 7.868526593262929 2^p V(r_1,...,r_N) = 7.868526593262927 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 -1.04188752e+01 3.18349474e+00 5.11353920e+00 | -1.04188752e+01 3.18349474e+00 5.11353920e+00 1 6.14180080e+00 3.10363358e-01 1.48330810e+00 | 6.14180080e+00 3.10363358e-01 1.48330810e+00 2 1.73518363e+01 -9.52573552e+00 -5.94612948e+00 | 1.73518363e+01 -9.52573552e+00 -5.94612948e+00 3 -1.30747619e+01 6.03187742e+00 -6.50717829e-01 | -1.30747619e+01 6.03187742e+00 -6.50717829e-01 4 -1.04188752e+01 3.18349474e+00 5.11353920e+00 | -1.04188752e+01 3.18349474e+00 5.11353920e+00 5 6.14180080e+00 3.10363358e-01 1.48330810e+00 | 6.14180080e+00 3.10363358e-01 1.48330810e+00 6 1.73518363e+01 -9.52573552e+00 -5.94612948e+00 | 1.73518363e+01 -9.52573552e+00 -5.94612948e+00 7 -1.30747619e+01 6.03187742e+00 -6.50717829e-01 | -1.30747619e+01 6.03187742e+00 -6.50717829e-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.