Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:30:21) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 Supported species : Co Cr Fe Mn Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = 589.0023393664694 2^p V(r_1,...,r_N) = 589.002339366471 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 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 | 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 1 -3.12263930e+02 1.85772639e+02 -1.22347997e+02 | -3.12263930e+02 1.85772639e+02 -1.22347997e+02 2 -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 | -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 3 1.46707534e+02 4.67358623e+01 1.66526256e+02 | 1.46707534e+02 4.67358623e+01 1.66526256e+02 4 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 | 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 5 -3.12263930e+02 1.85772639e+02 -1.22347997e+02 | -3.12263930e+02 1.85772639e+02 -1.22347997e+02 6 -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 | -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 7 1.46707534e+02 4.67358623e+01 1.66526256e+02 | 1.46707534e+02 4.67358623e+01 1.66526256e+02 8 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 | 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 9 -3.12263930e+02 1.85772639e+02 -1.22347997e+02 | -3.12263930e+02 1.85772639e+02 -1.22347997e+02 10 -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 | -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 11 1.46707534e+02 4.67358623e+01 1.66526256e+02 | 1.46707534e+02 4.67358623e+01 1.66526256e+02 12 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 | 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 13 -3.12263930e+02 1.85772639e+02 -1.22347997e+02 | -3.12263930e+02 1.85772639e+02 -1.22347997e+02 14 -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 | -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 15 1.46707534e+02 4.67358623e+01 1.66526256e+02 | 1.46707534e+02 4.67358623e+01 1.66526256e+02 16 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 | 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 17 -3.12263930e+02 1.85772639e+02 -1.22347997e+02 | -3.12263930e+02 1.85772639e+02 -1.22347997e+02 18 -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 | -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 19 1.46707534e+02 4.67358623e+01 1.66526256e+02 | 1.46707534e+02 4.67358623e+01 1.66526256e+02 20 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 | 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 21 -3.12263930e+02 1.85772639e+02 -1.22347997e+02 | -3.12263930e+02 1.85772639e+02 -1.22347997e+02 22 -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 | -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 23 1.46707534e+02 4.67358623e+01 1.66526256e+02 | 1.46707534e+02 4.67358623e+01 1.66526256e+02 24 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 | 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 25 -3.12263930e+02 1.85772639e+02 -1.22347997e+02 | -3.12263930e+02 1.85772639e+02 -1.22347997e+02 26 -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 | -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 27 1.46707534e+02 4.67358623e+01 1.66526256e+02 | 1.46707534e+02 4.67358623e+01 1.66526256e+02 28 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 | 1.82029273e+02 -1.98612948e+02 -1.21678666e+01 29 -3.12263930e+02 1.85772639e+02 -1.22347997e+02 | -3.12263930e+02 1.85772639e+02 -1.22347997e+02 30 -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 | -1.64728768e+01 -3.38955529e+01 -3.20103921e+01 31 1.46707534e+02 4.67358623e+01 1.66526256e+02 | 1.46707534e+02 4.67358623e+01 1.66526256e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 200.798708713671 2^p V(r_1,...,r_N) = 200.7987087136709 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 -9.92057961e+01 -2.97674107e+01 -1.45975765e+02 | -9.92057961e+01 -2.97674107e+01 -1.45975765e+02 1 3.42328704e+01 -3.73553586e+00 -5.65945625e+01 | 3.42328704e+01 -3.73553586e+00 -5.65945625e+01 2 1.48717232e+02 -5.55944338e+01 1.26061579e+02 | 1.48717232e+02 -5.55944338e+01 1.26061579e+02 3 -8.37443062e+01 8.90973804e+01 7.65087481e+01 | -8.37443062e+01 8.90973804e+01 7.65087481e+01 4 -9.92057961e+01 -2.97674107e+01 -1.45975765e+02 | -9.92057961e+01 -2.97674107e+01 -1.45975765e+02 5 3.42328704e+01 -3.73553586e+00 -5.65945625e+01 | 3.42328704e+01 -3.73553586e+00 -5.65945625e+01 6 1.48717232e+02 -5.55944338e+01 1.26061579e+02 | 1.48717232e+02 -5.55944338e+01 1.26061579e+02 7 -8.37443062e+01 8.90973804e+01 7.65087481e+01 | -8.37443062e+01 8.90973804e+01 7.65087481e+01 8 -9.92057961e+01 -2.97674107e+01 -1.45975765e+02 | -9.92057961e+01 -2.97674107e+01 -1.45975765e+02 9 3.42328704e+01 -3.73553586e+00 -5.65945625e+01 | 3.42328704e+01 -3.73553586e+00 -5.65945625e+01 10 1.48717232e+02 -5.55944338e+01 1.26061579e+02 | 1.48717232e+02 -5.55944338e+01 1.26061579e+02 11 -8.37443062e+01 8.90973804e+01 7.65087481e+01 | -8.37443062e+01 8.90973804e+01 7.65087481e+01 12 -9.92057961e+01 -2.97674107e+01 -1.45975765e+02 | -9.92057961e+01 -2.97674107e+01 -1.45975765e+02 13 3.42328704e+01 -3.73553586e+00 -5.65945625e+01 | 3.42328704e+01 -3.73553586e+00 -5.65945625e+01 14 1.48717232e+02 -5.55944338e+01 1.26061579e+02 | 1.48717232e+02 -5.55944338e+01 1.26061579e+02 15 -8.37443062e+01 8.90973804e+01 7.65087481e+01 | -8.37443062e+01 8.90973804e+01 7.65087481e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = 357.1812358701878 2^p V(r_1,...,r_N) = 357.1812358701881 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 1.25327789e+02 -1.56186912e+02 -1.42295657e+02 | 1.25327789e+02 -1.56186912e+02 -1.42295657e+02 1 -1.36052079e+02 1.06835260e+02 -6.69905477e+01 | -1.36052079e+02 1.06835260e+02 -6.69905477e+01 2 -2.18616027e+02 -1.82319858e+02 6.43181463e+01 | -2.18616027e+02 -1.82319858e+02 6.43181463e+01 3 2.29340317e+02 2.31671510e+02 1.44968058e+02 | 2.29340317e+02 2.31671510e+02 1.44968058e+02 4 1.25327789e+02 -1.56186912e+02 -1.42295657e+02 | 1.25327789e+02 -1.56186912e+02 -1.42295657e+02 5 -1.36052079e+02 1.06835260e+02 -6.69905477e+01 | -1.36052079e+02 1.06835260e+02 -6.69905477e+01 6 -2.18616027e+02 -1.82319858e+02 6.43181463e+01 | -2.18616027e+02 -1.82319858e+02 6.43181463e+01 7 2.29340317e+02 2.31671510e+02 1.44968058e+02 | 2.29340317e+02 2.31671510e+02 1.44968058e+02 8 1.25327789e+02 -1.56186912e+02 -1.42295657e+02 | 1.25327789e+02 -1.56186912e+02 -1.42295657e+02 9 -1.36052079e+02 1.06835260e+02 -6.69905477e+01 | -1.36052079e+02 1.06835260e+02 -6.69905477e+01 10 -2.18616027e+02 -1.82319858e+02 6.43181463e+01 | -2.18616027e+02 -1.82319858e+02 6.43181463e+01 11 2.29340317e+02 2.31671510e+02 1.44968058e+02 | 2.29340317e+02 2.31671510e+02 1.44968058e+02 12 1.25327789e+02 -1.56186912e+02 -1.42295657e+02 | 1.25327789e+02 -1.56186912e+02 -1.42295657e+02 13 -1.36052079e+02 1.06835260e+02 -6.69905477e+01 | -1.36052079e+02 1.06835260e+02 -6.69905477e+01 14 -2.18616027e+02 -1.82319858e+02 6.43181463e+01 | -2.18616027e+02 -1.82319858e+02 6.43181463e+01 15 2.29340317e+02 2.31671510e+02 1.44968058e+02 | 2.29340317e+02 2.31671510e+02 1.44968058e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = 218.4388175327898 2^p V(r_1,...,r_N) = 218.43881753279007 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 -7.91411918e+01 -1.97888986e+02 -2.24701158e+02 | -7.91411918e+01 -1.97888986e+02 -2.24701158e+02 1 8.60204553e+01 6.98229673e+01 -8.68054377e+01 | 8.60204553e+01 6.98229673e+01 -8.68054377e+01 2 3.17054518e+02 -2.79539691e+02 1.60614146e+02 | 3.17054518e+02 -2.79539691e+02 1.60614146e+02 3 -3.23933781e+02 4.07605710e+02 1.50892450e+02 | -3.23933781e+02 4.07605710e+02 1.50892450e+02 4 -7.91411918e+01 -1.97888986e+02 -2.24701158e+02 | -7.91411918e+01 -1.97888986e+02 -2.24701158e+02 5 8.60204553e+01 6.98229673e+01 -8.68054377e+01 | 8.60204553e+01 6.98229673e+01 -8.68054377e+01 6 3.17054518e+02 -2.79539691e+02 1.60614146e+02 | 3.17054518e+02 -2.79539691e+02 1.60614146e+02 7 -3.23933781e+02 4.07605710e+02 1.50892450e+02 | -3.23933781e+02 4.07605710e+02 1.50892450e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 408.4659599187787 2^p V(r_1,...,r_N) = 408.4659599187787 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 -3.84741333e+02 3.72593327e+02 -1.34077480e+01 | -3.84741333e+02 3.72593327e+02 -1.34077480e+01 1 3.68612532e+02 -4.25850991e+02 -1.44425260e+02 | 3.68612532e+02 -4.25850991e+02 -1.44425260e+02 2 7.22184094e+01 7.13022314e+01 7.86347690e+01 | 7.22184094e+01 7.13022314e+01 7.86347690e+01 3 -5.60896089e+01 -1.80445674e+01 7.91982385e+01 | -5.60896089e+01 -1.80445674e+01 7.91982385e+01 4 -3.84741333e+02 3.72593327e+02 -1.34077480e+01 | -3.84741333e+02 3.72593327e+02 -1.34077480e+01 5 3.68612532e+02 -4.25850991e+02 -1.44425260e+02 | 3.68612532e+02 -4.25850991e+02 -1.44425260e+02 6 7.22184094e+01 7.13022314e+01 7.86347690e+01 | 7.22184094e+01 7.13022314e+01 7.86347690e+01 7 -5.60896089e+01 -1.80445674e+01 7.91982385e+01 | -5.60896089e+01 -1.80445674e+01 7.91982385e+01 8 -3.84741333e+02 3.72593327e+02 -1.34077480e+01 | -3.84741333e+02 3.72593327e+02 -1.34077480e+01 9 3.68612532e+02 -4.25850991e+02 -1.44425260e+02 | 3.68612532e+02 -4.25850991e+02 -1.44425260e+02 10 7.22184094e+01 7.13022314e+01 7.86347690e+01 | 7.22184094e+01 7.13022314e+01 7.86347690e+01 11 -5.60896089e+01 -1.80445674e+01 7.91982385e+01 | -5.60896089e+01 -1.80445674e+01 7.91982385e+01 12 -3.84741333e+02 3.72593327e+02 -1.34077480e+01 | -3.84741333e+02 3.72593327e+02 -1.34077480e+01 13 3.68612532e+02 -4.25850991e+02 -1.44425260e+02 | 3.68612532e+02 -4.25850991e+02 -1.44425260e+02 14 7.22184094e+01 7.13022314e+01 7.86347690e+01 | 7.22184094e+01 7.13022314e+01 7.86347690e+01 15 -5.60896089e+01 -1.80445674e+01 7.91982385e+01 | -5.60896089e+01 -1.80445674e+01 7.91982385e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = 123.29824350415257 2^p V(r_1,...,r_N) = 123.29824350415261 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 -1.16305577e+02 -1.35474973e+01 -1.48037594e+02 | -1.16305577e+02 -1.35474973e+01 -1.48037594e+02 1 6.74578853e+01 -8.59307365e+01 -1.16146676e+02 | 6.74578853e+01 -8.59307365e+01 -1.16146676e+02 2 1.32269803e+02 3.99466078e+01 2.02248266e+02 | 1.32269803e+02 3.99466078e+01 2.02248266e+02 3 -8.34221114e+01 5.95316261e+01 6.19360043e+01 | -8.34221114e+01 5.95316261e+01 6.19360043e+01 4 -1.16305577e+02 -1.35474973e+01 -1.48037594e+02 | -1.16305577e+02 -1.35474973e+01 -1.48037594e+02 5 6.74578853e+01 -8.59307365e+01 -1.16146676e+02 | 6.74578853e+01 -8.59307365e+01 -1.16146676e+02 6 1.32269803e+02 3.99466078e+01 2.02248266e+02 | 1.32269803e+02 3.99466078e+01 2.02248266e+02 7 -8.34221114e+01 5.95316261e+01 6.19360043e+01 | -8.34221114e+01 5.95316261e+01 6.19360043e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 284.08324963401554 2^p V(r_1,...,r_N) = 284.08324963401554 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 -1.14478484e+02 -6.87293057e+01 8.33754204e+01 | -1.14478484e+02 -6.87293057e+01 8.33754204e+01 1 1.65124149e+02 4.20113272e+02 4.16646546e+02 | 1.65124149e+02 4.20113272e+02 4.16646546e+02 2 2.30781318e+02 -5.92317849e+02 -4.15394260e+02 | 2.30781318e+02 -5.92317849e+02 -4.15394260e+02 3 -2.81426983e+02 2.40933882e+02 -8.46277058e+01 | -2.81426983e+02 2.40933882e+02 -8.46277058e+01 4 -1.14478484e+02 -6.87293057e+01 8.33754204e+01 | -1.14478484e+02 -6.87293057e+01 8.33754204e+01 5 1.65124149e+02 4.20113272e+02 4.16646546e+02 | 1.65124149e+02 4.20113272e+02 4.16646546e+02 6 2.30781318e+02 -5.92317849e+02 -4.15394260e+02 | 2.30781318e+02 -5.92317849e+02 -4.15394260e+02 7 -2.81426983e+02 2.40933882e+02 -8.46277058e+01 | -2.81426983e+02 2.40933882e+02 -8.46277058e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 2239.6612105836675 2^p V(r_1,...,r_N) = 2239.66121058367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 | -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 1 5.83773032e+02 5.57613783e+02 -2.43898780e+02 | 5.83773032e+02 5.57613783e+02 -2.43898780e+02 2 6.46704057e+02 -6.44996570e+02 1.75880564e+02 | 6.46704057e+02 -6.44996570e+02 1.75880564e+02 3 -6.33074768e+02 6.77877210e+02 3.13446791e+02 | -6.33074768e+02 6.77877210e+02 3.13446791e+02 4 -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 | -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 5 5.83773032e+02 5.57613783e+02 -2.43898780e+02 | 5.83773032e+02 5.57613783e+02 -2.43898780e+02 6 6.46704057e+02 -6.44996570e+02 1.75880564e+02 | 6.46704057e+02 -6.44996570e+02 1.75880564e+02 7 -6.33074768e+02 6.77877210e+02 3.13446791e+02 | -6.33074768e+02 6.77877210e+02 3.13446791e+02 8 -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 | -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 9 5.83773032e+02 5.57613783e+02 -2.43898780e+02 | 5.83773032e+02 5.57613783e+02 -2.43898780e+02 10 6.46704057e+02 -6.44996570e+02 1.75880564e+02 | 6.46704057e+02 -6.44996570e+02 1.75880564e+02 11 -6.33074768e+02 6.77877210e+02 3.13446791e+02 | -6.33074768e+02 6.77877210e+02 3.13446791e+02 12 -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 | -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 13 5.83773032e+02 5.57613783e+02 -2.43898780e+02 | 5.83773032e+02 5.57613783e+02 -2.43898780e+02 14 6.46704057e+02 -6.44996570e+02 1.75880564e+02 | 6.46704057e+02 -6.44996570e+02 1.75880564e+02 15 -6.33074768e+02 6.77877210e+02 3.13446791e+02 | -6.33074768e+02 6.77877210e+02 3.13446791e+02 16 -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 | -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 17 5.83773032e+02 5.57613783e+02 -2.43898780e+02 | 5.83773032e+02 5.57613783e+02 -2.43898780e+02 18 6.46704057e+02 -6.44996570e+02 1.75880564e+02 | 6.46704057e+02 -6.44996570e+02 1.75880564e+02 19 -6.33074768e+02 6.77877210e+02 3.13446791e+02 | -6.33074768e+02 6.77877210e+02 3.13446791e+02 20 -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 | -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 21 5.83773032e+02 5.57613783e+02 -2.43898780e+02 | 5.83773032e+02 5.57613783e+02 -2.43898780e+02 22 6.46704057e+02 -6.44996570e+02 1.75880564e+02 | 6.46704057e+02 -6.44996570e+02 1.75880564e+02 23 -6.33074768e+02 6.77877210e+02 3.13446791e+02 | -6.33074768e+02 6.77877210e+02 3.13446791e+02 24 -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 | -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 25 5.83773032e+02 5.57613783e+02 -2.43898780e+02 | 5.83773032e+02 5.57613783e+02 -2.43898780e+02 26 6.46704057e+02 -6.44996570e+02 1.75880564e+02 | 6.46704057e+02 -6.44996570e+02 1.75880564e+02 27 -6.33074768e+02 6.77877210e+02 3.13446791e+02 | -6.33074768e+02 6.77877210e+02 3.13446791e+02 28 -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 | -5.97402322e+02 -5.90494422e+02 -2.45428574e+02 29 5.83773032e+02 5.57613783e+02 -2.43898780e+02 | 5.83773032e+02 5.57613783e+02 -2.43898780e+02 30 6.46704057e+02 -6.44996570e+02 1.75880564e+02 | 6.46704057e+02 -6.44996570e+02 1.75880564e+02 31 -6.33074768e+02 6.77877210e+02 3.13446791e+02 | -6.33074768e+02 6.77877210e+02 3.13446791e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 605.2258987109586 2^p V(r_1,...,r_N) = 605.225898710958 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 -2.68658173e+02 1.97249346e+02 -5.53928579e+02 | -2.68658173e+02 1.97249346e+02 -5.53928579e+02 1 5.16936880e+01 1.21164458e+02 -1.77962505e+02 | 5.16936880e+01 1.21164458e+02 -1.77962505e+02 2 2.98227655e+02 -4.21914173e+01 4.30391971e+02 | 2.98227655e+02 -4.21914173e+01 4.30391971e+02 3 -8.12631705e+01 -2.76222386e+02 3.01499113e+02 | -8.12631705e+01 -2.76222386e+02 3.01499113e+02 4 -2.68658173e+02 1.97249346e+02 -5.53928579e+02 | -2.68658173e+02 1.97249346e+02 -5.53928579e+02 5 5.16936880e+01 1.21164458e+02 -1.77962505e+02 | 5.16936880e+01 1.21164458e+02 -1.77962505e+02 6 2.98227655e+02 -4.21914173e+01 4.30391971e+02 | 2.98227655e+02 -4.21914173e+01 4.30391971e+02 7 -8.12631705e+01 -2.76222386e+02 3.01499113e+02 | -8.12631705e+01 -2.76222386e+02 3.01499113e+02 8 -2.68658173e+02 1.97249346e+02 -5.53928579e+02 | -2.68658173e+02 1.97249346e+02 -5.53928579e+02 9 5.16936880e+01 1.21164458e+02 -1.77962505e+02 | 5.16936880e+01 1.21164458e+02 -1.77962505e+02 10 2.98227655e+02 -4.21914173e+01 4.30391971e+02 | 2.98227655e+02 -4.21914173e+01 4.30391971e+02 11 -8.12631705e+01 -2.76222386e+02 3.01499113e+02 | -8.12631705e+01 -2.76222386e+02 3.01499113e+02 12 -2.68658173e+02 1.97249346e+02 -5.53928579e+02 | -2.68658173e+02 1.97249346e+02 -5.53928579e+02 13 5.16936880e+01 1.21164458e+02 -1.77962505e+02 | 5.16936880e+01 1.21164458e+02 -1.77962505e+02 14 2.98227655e+02 -4.21914173e+01 4.30391971e+02 | 2.98227655e+02 -4.21914173e+01 4.30391971e+02 15 -8.12631705e+01 -2.76222386e+02 3.01499113e+02 | -8.12631705e+01 -2.76222386e+02 3.01499113e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = 1157.178451462762 2^p V(r_1,...,r_N) = 1157.17845146276 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 1.00740278e+02 -7.91339841e+02 -7.00615234e+02 | 1.00740278e+02 -7.91339841e+02 -7.00615234e+02 1 5.45925105e+01 3.75577588e+02 -2.62242334e+02 | 5.45925105e+01 3.75577588e+02 -2.62242334e+02 2 -3.13607342e+02 -4.29234627e+02 2.46869300e+02 | -3.13607342e+02 -4.29234627e+02 2.46869300e+02 3 1.58274553e+02 8.44996880e+02 7.15988267e+02 | 1.58274553e+02 8.44996880e+02 7.15988267e+02 4 1.00740278e+02 -7.91339841e+02 -7.00615234e+02 | 1.00740278e+02 -7.91339841e+02 -7.00615234e+02 5 5.45925105e+01 3.75577588e+02 -2.62242334e+02 | 5.45925105e+01 3.75577588e+02 -2.62242334e+02 6 -3.13607342e+02 -4.29234627e+02 2.46869300e+02 | -3.13607342e+02 -4.29234627e+02 2.46869300e+02 7 1.58274553e+02 8.44996880e+02 7.15988267e+02 | 1.58274553e+02 8.44996880e+02 7.15988267e+02 8 1.00740278e+02 -7.91339841e+02 -7.00615234e+02 | 1.00740278e+02 -7.91339841e+02 -7.00615234e+02 9 5.45925105e+01 3.75577588e+02 -2.62242334e+02 | 5.45925105e+01 3.75577588e+02 -2.62242334e+02 10 -3.13607342e+02 -4.29234627e+02 2.46869300e+02 | -3.13607342e+02 -4.29234627e+02 2.46869300e+02 11 1.58274553e+02 8.44996880e+02 7.15988267e+02 | 1.58274553e+02 8.44996880e+02 7.15988267e+02 12 1.00740278e+02 -7.91339841e+02 -7.00615234e+02 | 1.00740278e+02 -7.91339841e+02 -7.00615234e+02 13 5.45925105e+01 3.75577588e+02 -2.62242334e+02 | 5.45925105e+01 3.75577588e+02 -2.62242334e+02 14 -3.13607342e+02 -4.29234627e+02 2.46869300e+02 | -3.13607342e+02 -4.29234627e+02 2.46869300e+02 15 1.58274553e+02 8.44996880e+02 7.15988267e+02 | 1.58274553e+02 8.44996880e+02 7.15988267e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = 596.6754618525828 2^p V(r_1,...,r_N) = 596.6754618525829 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 -3.61183323e+02 -9.09024423e+02 -1.08667507e+03 | -3.61183323e+02 -9.09024423e+02 -1.08667507e+03 1 2.64399033e+02 2.71196974e+02 -2.77026045e+02 | 2.64399033e+02 2.71196974e+02 -2.77026045e+02 2 4.41252000e+02 -3.28818883e+02 3.55123015e+02 | 4.41252000e+02 -3.28818883e+02 3.55123015e+02 3 -3.44467710e+02 9.66646332e+02 1.00857810e+03 | -3.44467710e+02 9.66646332e+02 1.00857810e+03 4 -3.61183323e+02 -9.09024423e+02 -1.08667507e+03 | -3.61183323e+02 -9.09024423e+02 -1.08667507e+03 5 2.64399033e+02 2.71196974e+02 -2.77026045e+02 | 2.64399033e+02 2.71196974e+02 -2.77026045e+02 6 4.41252000e+02 -3.28818883e+02 3.55123015e+02 | 4.41252000e+02 -3.28818883e+02 3.55123015e+02 7 -3.44467710e+02 9.66646332e+02 1.00857810e+03 | -3.44467710e+02 9.66646332e+02 1.00857810e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 265.21286301580045 2^p V(r_1,...,r_N) = 265.2128630158012 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 -1.85215988e+02 -3.82252682e+01 1.63769723e+02 | -1.85215988e+02 -3.82252682e+01 1.63769723e+02 1 2.99879848e+01 -3.74038351e+01 4.34881502e+01 | 2.99879848e+01 -3.74038351e+01 4.34881502e+01 2 2.06307994e+02 -2.31920154e+01 -2.21994625e+02 | 2.06307994e+02 -2.31920154e+01 -2.21994625e+02 3 -5.10799901e+01 9.88211187e+01 1.47367520e+01 | -5.10799901e+01 9.88211187e+01 1.47367520e+01 4 -1.85215988e+02 -3.82252682e+01 1.63769723e+02 | -1.85215988e+02 -3.82252682e+01 1.63769723e+02 5 2.99879848e+01 -3.74038351e+01 4.34881502e+01 | 2.99879848e+01 -3.74038351e+01 4.34881502e+01 6 2.06307994e+02 -2.31920154e+01 -2.21994625e+02 | 2.06307994e+02 -2.31920154e+01 -2.21994625e+02 7 -5.10799901e+01 9.88211187e+01 1.47367520e+01 | -5.10799901e+01 9.88211187e+01 1.47367520e+01 8 -1.85215988e+02 -3.82252682e+01 1.63769723e+02 | -1.85215988e+02 -3.82252682e+01 1.63769723e+02 9 2.99879848e+01 -3.74038351e+01 4.34881502e+01 | 2.99879848e+01 -3.74038351e+01 4.34881502e+01 10 2.06307994e+02 -2.31920154e+01 -2.21994625e+02 | 2.06307994e+02 -2.31920154e+01 -2.21994625e+02 11 -5.10799901e+01 9.88211187e+01 1.47367520e+01 | -5.10799901e+01 9.88211187e+01 1.47367520e+01 12 -1.85215988e+02 -3.82252682e+01 1.63769723e+02 | -1.85215988e+02 -3.82252682e+01 1.63769723e+02 13 2.99879848e+01 -3.74038351e+01 4.34881502e+01 | 2.99879848e+01 -3.74038351e+01 4.34881502e+01 14 2.06307994e+02 -2.31920154e+01 -2.21994625e+02 | 2.06307994e+02 -2.31920154e+01 -2.21994625e+02 15 -5.10799901e+01 9.88211187e+01 1.47367520e+01 | -5.10799901e+01 9.88211187e+01 1.47367520e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 397.80577450403337 2^p V(r_1,...,r_N) = 397.8057745040333 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 -2.31878188e+01 6.59838057e+02 -6.91575814e+02 | -2.31878188e+01 6.59838057e+02 -6.91575814e+02 1 1.45578171e+02 5.19979833e+01 -3.13411566e+02 | 1.45578171e+02 5.19979833e+01 -3.13411566e+02 2 1.20246746e+02 -1.98381213e+02 2.93507855e+02 | 1.20246746e+02 -1.98381213e+02 2.93507855e+02 3 -2.42637098e+02 -5.13454827e+02 7.11479526e+02 | -2.42637098e+02 -5.13454827e+02 7.11479526e+02 4 -2.31878188e+01 6.59838057e+02 -6.91575814e+02 | -2.31878188e+01 6.59838057e+02 -6.91575814e+02 5 1.45578171e+02 5.19979833e+01 -3.13411566e+02 | 1.45578171e+02 5.19979833e+01 -3.13411566e+02 6 1.20246746e+02 -1.98381213e+02 2.93507855e+02 | 1.20246746e+02 -1.98381213e+02 2.93507855e+02 7 -2.42637098e+02 -5.13454827e+02 7.11479526e+02 | -2.42637098e+02 -5.13454827e+02 7.11479526e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 290.10492451807966 2^p V(r_1,...,r_N) = 290.1049245180798 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 -1.59644346e+02 -3.49339655e+02 1.27103060e+02 | -1.59644346e+02 -3.49339655e+02 1.27103060e+02 1 2.38763232e+02 3.23222303e+02 -1.42774872e+02 | 2.38763232e+02 3.23222303e+02 -1.42774872e+02 2 1.82757239e+02 -2.25267614e+02 9.37619129e+01 | 1.82757239e+02 -2.25267614e+02 9.37619129e+01 3 -2.61876125e+02 2.51384966e+02 -7.80901007e+01 | -2.61876125e+02 2.51384966e+02 -7.80901007e+01 4 -1.59644346e+02 -3.49339655e+02 1.27103060e+02 | -1.59644346e+02 -3.49339655e+02 1.27103060e+02 5 2.38763232e+02 3.23222303e+02 -1.42774872e+02 | 2.38763232e+02 3.23222303e+02 -1.42774872e+02 6 1.82757239e+02 -2.25267614e+02 9.37619129e+01 | 1.82757239e+02 -2.25267614e+02 9.37619129e+01 7 -2.61876125e+02 2.51384966e+02 -7.80901007e+01 | -2.61876125e+02 2.51384966e+02 -7.80901007e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 1321.7142350300765 2^p V(r_1,...,r_N) = 1321.7142350300903 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.04555610e+00 5.74712274e+02 -4.61314944e+02 | 5.04555610e+00 5.74712274e+02 -4.61314944e+02 1 -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 | -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 2 8.52833167e+01 -2.45373821e+01 4.73382198e+01 | 8.52833167e+01 -2.45373821e+01 4.73382198e+01 3 -8.72497661e+01 -3.88657419e+02 5.80743244e+02 | -8.72497661e+01 -3.88657419e+02 5.80743244e+02 4 5.04555610e+00 5.74712274e+02 -4.61314944e+02 | 5.04555610e+00 5.74712274e+02 -4.61314944e+02 5 -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 | -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 6 8.52833167e+01 -2.45373821e+01 4.73382198e+01 | 8.52833167e+01 -2.45373821e+01 4.73382198e+01 7 -8.72497661e+01 -3.88657419e+02 5.80743244e+02 | -8.72497661e+01 -3.88657419e+02 5.80743244e+02 8 5.04555610e+00 5.74712274e+02 -4.61314944e+02 | 5.04555610e+00 5.74712274e+02 -4.61314944e+02 9 -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 | -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 10 8.52833167e+01 -2.45373821e+01 4.73382198e+01 | 8.52833167e+01 -2.45373821e+01 4.73382198e+01 11 -8.72497661e+01 -3.88657419e+02 5.80743244e+02 | -8.72497661e+01 -3.88657419e+02 5.80743244e+02 12 5.04555610e+00 5.74712274e+02 -4.61314944e+02 | 5.04555610e+00 5.74712274e+02 -4.61314944e+02 13 -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 | -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 14 8.52833167e+01 -2.45373821e+01 4.73382198e+01 | 8.52833167e+01 -2.45373821e+01 4.73382198e+01 15 -8.72497661e+01 -3.88657419e+02 5.80743244e+02 | -8.72497661e+01 -3.88657419e+02 5.80743244e+02 16 5.04555610e+00 5.74712274e+02 -4.61314944e+02 | 5.04555610e+00 5.74712274e+02 -4.61314944e+02 17 -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 | -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 18 8.52833167e+01 -2.45373821e+01 4.73382198e+01 | 8.52833167e+01 -2.45373821e+01 4.73382198e+01 19 -8.72497661e+01 -3.88657419e+02 5.80743244e+02 | -8.72497661e+01 -3.88657419e+02 5.80743244e+02 20 5.04555610e+00 5.74712274e+02 -4.61314944e+02 | 5.04555610e+00 5.74712274e+02 -4.61314944e+02 21 -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 | -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 22 8.52833167e+01 -2.45373821e+01 4.73382198e+01 | 8.52833167e+01 -2.45373821e+01 4.73382198e+01 23 -8.72497661e+01 -3.88657419e+02 5.80743244e+02 | -8.72497661e+01 -3.88657419e+02 5.80743244e+02 24 5.04555610e+00 5.74712274e+02 -4.61314944e+02 | 5.04555610e+00 5.74712274e+02 -4.61314944e+02 25 -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 | -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 26 8.52833167e+01 -2.45373821e+01 4.73382198e+01 | 8.52833167e+01 -2.45373821e+01 4.73382198e+01 27 -8.72497661e+01 -3.88657419e+02 5.80743244e+02 | -8.72497661e+01 -3.88657419e+02 5.80743244e+02 28 5.04555610e+00 5.74712274e+02 -4.61314944e+02 | 5.04555610e+00 5.74712274e+02 -4.61314944e+02 29 -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 | -3.07910672e+00 -1.61517473e+02 -1.66766520e+02 30 8.52833167e+01 -2.45373821e+01 4.73382198e+01 | 8.52833167e+01 -2.45373821e+01 4.73382198e+01 31 -8.72497661e+01 -3.88657419e+02 5.80743244e+02 | -8.72497661e+01 -3.88657419e+02 5.80743244e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 130.30029242555221 2^p V(r_1,...,r_N) = 130.3002924255518 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 -6.51054891e+01 -3.81004021e+01 -3.46564481e+01 | -6.51054891e+01 -3.81004021e+01 -3.46564481e+01 1 4.78481642e+01 3.27838676e+01 -4.64751445e+01 | 4.78481642e+01 3.27838676e+01 -4.64751445e+01 2 -3.03127547e+01 2.91230338e+01 3.11942100e+01 | -3.03127547e+01 2.91230338e+01 3.11942100e+01 3 4.75700796e+01 -2.38064993e+01 4.99373826e+01 | 4.75700796e+01 -2.38064993e+01 4.99373826e+01 4 -6.51054891e+01 -3.81004021e+01 -3.46564481e+01 | -6.51054891e+01 -3.81004021e+01 -3.46564481e+01 5 4.78481642e+01 3.27838676e+01 -4.64751445e+01 | 4.78481642e+01 3.27838676e+01 -4.64751445e+01 6 -3.03127547e+01 2.91230338e+01 3.11942100e+01 | -3.03127547e+01 2.91230338e+01 3.11942100e+01 7 4.75700796e+01 -2.38064993e+01 4.99373826e+01 | 4.75700796e+01 -2.38064993e+01 4.99373826e+01 8 -6.51054891e+01 -3.81004021e+01 -3.46564481e+01 | -6.51054891e+01 -3.81004021e+01 -3.46564481e+01 9 4.78481642e+01 3.27838676e+01 -4.64751445e+01 | 4.78481642e+01 3.27838676e+01 -4.64751445e+01 10 -3.03127547e+01 2.91230338e+01 3.11942100e+01 | -3.03127547e+01 2.91230338e+01 3.11942100e+01 11 4.75700796e+01 -2.38064993e+01 4.99373826e+01 | 4.75700796e+01 -2.38064993e+01 4.99373826e+01 12 -6.51054891e+01 -3.81004021e+01 -3.46564481e+01 | -6.51054891e+01 -3.81004021e+01 -3.46564481e+01 13 4.78481642e+01 3.27838676e+01 -4.64751445e+01 | 4.78481642e+01 3.27838676e+01 -4.64751445e+01 14 -3.03127547e+01 2.91230338e+01 3.11942100e+01 | -3.03127547e+01 2.91230338e+01 3.11942100e+01 15 4.75700796e+01 -2.38064993e+01 4.99373826e+01 | 4.75700796e+01 -2.38064993e+01 4.99373826e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 399.2465329161121 2^p V(r_1,...,r_N) = 399.2465329161129 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 -7.10247209e+01 -8.96424067e+01 -6.37146987e+01 | -7.10247209e+01 -8.96424067e+01 -6.37146987e+01 1 1.02671628e+02 2.95644587e+02 2.82383844e+02 | 1.02671628e+02 2.95644587e+02 2.82383844e+02 2 1.15755252e+02 -3.71844116e+02 -1.90100821e+02 | 1.15755252e+02 -3.71844116e+02 -1.90100821e+02 3 -1.47402159e+02 1.65841936e+02 -2.85683241e+01 | -1.47402159e+02 1.65841936e+02 -2.85683241e+01 4 -7.10247209e+01 -8.96424067e+01 -6.37146987e+01 | -7.10247209e+01 -8.96424067e+01 -6.37146987e+01 5 1.02671628e+02 2.95644587e+02 2.82383844e+02 | 1.02671628e+02 2.95644587e+02 2.82383844e+02 6 1.15755252e+02 -3.71844116e+02 -1.90100821e+02 | 1.15755252e+02 -3.71844116e+02 -1.90100821e+02 7 -1.47402159e+02 1.65841936e+02 -2.85683241e+01 | -1.47402159e+02 1.65841936e+02 -2.85683241e+01 8 -7.10247209e+01 -8.96424067e+01 -6.37146987e+01 | -7.10247209e+01 -8.96424067e+01 -6.37146987e+01 9 1.02671628e+02 2.95644587e+02 2.82383844e+02 | 1.02671628e+02 2.95644587e+02 2.82383844e+02 10 1.15755252e+02 -3.71844116e+02 -1.90100821e+02 | 1.15755252e+02 -3.71844116e+02 -1.90100821e+02 11 -1.47402159e+02 1.65841936e+02 -2.85683241e+01 | -1.47402159e+02 1.65841936e+02 -2.85683241e+01 12 -7.10247209e+01 -8.96424067e+01 -6.37146987e+01 | -7.10247209e+01 -8.96424067e+01 -6.37146987e+01 13 1.02671628e+02 2.95644587e+02 2.82383844e+02 | 1.02671628e+02 2.95644587e+02 2.82383844e+02 14 1.15755252e+02 -3.71844116e+02 -1.90100821e+02 | 1.15755252e+02 -3.71844116e+02 -1.90100821e+02 15 -1.47402159e+02 1.65841936e+02 -2.85683241e+01 | -1.47402159e+02 1.65841936e+02 -2.85683241e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = 863.6697247068381 2^p V(r_1,...,r_N) = 863.6697247068374 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 -1.38343235e+03 -4.57985859e+02 -1.32998079e+03 | -1.38343235e+03 -4.57985859e+02 -1.32998079e+03 1 4.45432891e+02 1.01677248e+03 -6.04671532e+02 | 4.45432891e+02 1.01677248e+03 -6.04671532e+02 2 1.08665930e+03 -9.37832380e+02 1.51052268e+03 | 1.08665930e+03 -9.37832380e+02 1.51052268e+03 3 -1.48659841e+02 3.79045756e+02 4.24129644e+02 | -1.48659841e+02 3.79045756e+02 4.24129644e+02 4 -1.38343235e+03 -4.57985859e+02 -1.32998079e+03 | -1.38343235e+03 -4.57985859e+02 -1.32998079e+03 5 4.45432891e+02 1.01677248e+03 -6.04671532e+02 | 4.45432891e+02 1.01677248e+03 -6.04671532e+02 6 1.08665930e+03 -9.37832380e+02 1.51052268e+03 | 1.08665930e+03 -9.37832380e+02 1.51052268e+03 7 -1.48659841e+02 3.79045756e+02 4.24129644e+02 | -1.48659841e+02 3.79045756e+02 4.24129644e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 123.34842713821263 2^p V(r_1,...,r_N) = 123.34842713821266 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.34969099e+01 -4.13028526e+01 1.95883975e+01 | -5.34969099e+01 -4.13028526e+01 1.95883975e+01 1 4.15558644e+01 6.33460723e+01 -5.31046656e+01 | 4.15558644e+01 6.33460723e+01 -5.31046656e+01 2 3.77908327e+01 -4.66793927e+01 7.53844899e+01 | 3.77908327e+01 -4.66793927e+01 7.53844899e+01 3 -2.58497871e+01 2.46361730e+01 -4.18682218e+01 | -2.58497871e+01 2.46361730e+01 -4.18682218e+01 4 -5.34969099e+01 -4.13028526e+01 1.95883975e+01 | -5.34969099e+01 -4.13028526e+01 1.95883975e+01 5 4.15558644e+01 6.33460723e+01 -5.31046656e+01 | 4.15558644e+01 6.33460723e+01 -5.31046656e+01 6 3.77908327e+01 -4.66793927e+01 7.53844899e+01 | 3.77908327e+01 -4.66793927e+01 7.53844899e+01 7 -2.58497871e+01 2.46361730e+01 -4.18682218e+01 | -2.58497871e+01 2.46361730e+01 -4.18682218e+01 8 -5.34969099e+01 -4.13028526e+01 1.95883975e+01 | -5.34969099e+01 -4.13028526e+01 1.95883975e+01 9 4.15558644e+01 6.33460723e+01 -5.31046656e+01 | 4.15558644e+01 6.33460723e+01 -5.31046656e+01 10 3.77908327e+01 -4.66793927e+01 7.53844899e+01 | 3.77908327e+01 -4.66793927e+01 7.53844899e+01 11 -2.58497871e+01 2.46361730e+01 -4.18682218e+01 | -2.58497871e+01 2.46361730e+01 -4.18682218e+01 12 -5.34969099e+01 -4.13028526e+01 1.95883975e+01 | -5.34969099e+01 -4.13028526e+01 1.95883975e+01 13 4.15558644e+01 6.33460723e+01 -5.31046656e+01 | 4.15558644e+01 6.33460723e+01 -5.31046656e+01 14 3.77908327e+01 -4.66793927e+01 7.53844899e+01 | 3.77908327e+01 -4.66793927e+01 7.53844899e+01 15 -2.58497871e+01 2.46361730e+01 -4.18682218e+01 | -2.58497871e+01 2.46361730e+01 -4.18682218e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = 203.0458098119174 2^p V(r_1,...,r_N) = 203.04580981191745 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 -3.27013239e+02 7.64693568e+01 -3.72289248e+02 | -3.27013239e+02 7.64693568e+01 -3.72289248e+02 1 4.46391573e+01 -4.81938693e+01 -7.36522480e+01 | 4.46391573e+01 -4.81938693e+01 -7.36522480e+01 2 3.61132585e+02 1.23515751e+02 3.22335825e+02 | 3.61132585e+02 1.23515751e+02 3.22335825e+02 3 -7.87585036e+01 -1.51791239e+02 1.23605671e+02 | -7.87585036e+01 -1.51791239e+02 1.23605671e+02 4 -3.27013239e+02 7.64693568e+01 -3.72289248e+02 | -3.27013239e+02 7.64693568e+01 -3.72289248e+02 5 4.46391573e+01 -4.81938693e+01 -7.36522480e+01 | 4.46391573e+01 -4.81938693e+01 -7.36522480e+01 6 3.61132585e+02 1.23515751e+02 3.22335825e+02 | 3.61132585e+02 1.23515751e+02 3.22335825e+02 7 -7.87585036e+01 -1.51791239e+02 1.23605671e+02 | -7.87585036e+01 -1.51791239e+02 1.23605671e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 746.8978169637519 2^p V(r_1,...,r_N) = 746.8978169637508 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 -8.69474956e+02 -4.56124990e+02 -1.08557998e+03 | -8.69474956e+02 -4.56124990e+02 -1.08557998e+03 1 3.21235536e+02 2.91529812e+02 3.67727393e+01 | 3.21235536e+02 2.91529812e+02 3.67727393e+01 2 1.22707941e+03 -8.26435220e+02 7.44076220e+02 | 1.22707941e+03 -8.26435220e+02 7.44076220e+02 3 -6.78839987e+02 9.91030398e+02 3.04731026e+02 | -6.78839987e+02 9.91030398e+02 3.04731026e+02 4 -8.69474956e+02 -4.56124990e+02 -1.08557998e+03 | -8.69474956e+02 -4.56124990e+02 -1.08557998e+03 5 3.21235536e+02 2.91529812e+02 3.67727393e+01 | 3.21235536e+02 2.91529812e+02 3.67727393e+01 6 1.22707941e+03 -8.26435220e+02 7.44076220e+02 | 1.22707941e+03 -8.26435220e+02 7.44076220e+02 7 -6.78839987e+02 9.91030398e+02 3.04731026e+02 | -6.78839987e+02 9.91030398e+02 3.04731026e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-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)) = 1067.8640498766163 2^p V(r_1,...,r_N) = 1067.8640498766154 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 -2.47232756e+02 1.95818613e+02 7.81377717e+01 | -2.47232756e+02 1.95818613e+02 7.81377717e+01 1 2.52590415e+02 -2.44035233e+02 1.30571439e+02 | 2.52590415e+02 -2.44035233e+02 1.30571439e+02 2 7.09040989e+01 1.65225755e+02 -1.12658923e+02 | 7.09040989e+01 1.65225755e+02 -1.12658923e+02 3 -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 | -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 4 -2.47232756e+02 1.95818613e+02 7.81377717e+01 | -2.47232756e+02 1.95818613e+02 7.81377717e+01 5 2.52590415e+02 -2.44035233e+02 1.30571439e+02 | 2.52590415e+02 -2.44035233e+02 1.30571439e+02 6 7.09040989e+01 1.65225755e+02 -1.12658923e+02 | 7.09040989e+01 1.65225755e+02 -1.12658923e+02 7 -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 | -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 8 -2.47232756e+02 1.95818613e+02 7.81377717e+01 | -2.47232756e+02 1.95818613e+02 7.81377717e+01 9 2.52590415e+02 -2.44035233e+02 1.30571439e+02 | 2.52590415e+02 -2.44035233e+02 1.30571439e+02 10 7.09040989e+01 1.65225755e+02 -1.12658923e+02 | 7.09040989e+01 1.65225755e+02 -1.12658923e+02 11 -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 | -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 12 -2.47232756e+02 1.95818613e+02 7.81377717e+01 | -2.47232756e+02 1.95818613e+02 7.81377717e+01 13 2.52590415e+02 -2.44035233e+02 1.30571439e+02 | 2.52590415e+02 -2.44035233e+02 1.30571439e+02 14 7.09040989e+01 1.65225755e+02 -1.12658923e+02 | 7.09040989e+01 1.65225755e+02 -1.12658923e+02 15 -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 | -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 16 -2.47232756e+02 1.95818613e+02 7.81377717e+01 | -2.47232756e+02 1.95818613e+02 7.81377717e+01 17 2.52590415e+02 -2.44035233e+02 1.30571439e+02 | 2.52590415e+02 -2.44035233e+02 1.30571439e+02 18 7.09040989e+01 1.65225755e+02 -1.12658923e+02 | 7.09040989e+01 1.65225755e+02 -1.12658923e+02 19 -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 | -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 20 -2.47232756e+02 1.95818613e+02 7.81377717e+01 | -2.47232756e+02 1.95818613e+02 7.81377717e+01 21 2.52590415e+02 -2.44035233e+02 1.30571439e+02 | 2.52590415e+02 -2.44035233e+02 1.30571439e+02 22 7.09040989e+01 1.65225755e+02 -1.12658923e+02 | 7.09040989e+01 1.65225755e+02 -1.12658923e+02 23 -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 | -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 24 -2.47232756e+02 1.95818613e+02 7.81377717e+01 | -2.47232756e+02 1.95818613e+02 7.81377717e+01 25 2.52590415e+02 -2.44035233e+02 1.30571439e+02 | 2.52590415e+02 -2.44035233e+02 1.30571439e+02 26 7.09040989e+01 1.65225755e+02 -1.12658923e+02 | 7.09040989e+01 1.65225755e+02 -1.12658923e+02 27 -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 | -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 28 -2.47232756e+02 1.95818613e+02 7.81377717e+01 | -2.47232756e+02 1.95818613e+02 7.81377717e+01 29 2.52590415e+02 -2.44035233e+02 1.30571439e+02 | 2.52590415e+02 -2.44035233e+02 1.30571439e+02 30 7.09040989e+01 1.65225755e+02 -1.12658923e+02 | 7.09040989e+01 1.65225755e+02 -1.12658923e+02 31 -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 | -7.62617571e+01 -1.17009135e+02 -9.60502877e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-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)) = 461.21301784543095 2^p V(r_1,...,r_N) = 461.21301784543203 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.67939123e+01 -6.24381762e+01 -1.12110573e+02 | 5.67939123e+01 -6.24381762e+01 -1.12110573e+02 1 -1.44802177e+02 2.07161424e+01 -1.79828825e+02 | -1.44802177e+02 2.07161424e+01 -1.79828825e+02 2 -2.53475251e+02 -2.21981560e+02 9.16922246e+01 | -2.53475251e+02 -2.21981560e+02 9.16922246e+01 3 3.41483516e+02 2.63703594e+02 2.00247174e+02 | 3.41483516e+02 2.63703594e+02 2.00247174e+02 4 5.67939123e+01 -6.24381762e+01 -1.12110573e+02 | 5.67939123e+01 -6.24381762e+01 -1.12110573e+02 5 -1.44802177e+02 2.07161424e+01 -1.79828825e+02 | -1.44802177e+02 2.07161424e+01 -1.79828825e+02 6 -2.53475251e+02 -2.21981560e+02 9.16922246e+01 | -2.53475251e+02 -2.21981560e+02 9.16922246e+01 7 3.41483516e+02 2.63703594e+02 2.00247174e+02 | 3.41483516e+02 2.63703594e+02 2.00247174e+02 8 5.67939123e+01 -6.24381762e+01 -1.12110573e+02 | 5.67939123e+01 -6.24381762e+01 -1.12110573e+02 9 -1.44802177e+02 2.07161424e+01 -1.79828825e+02 | -1.44802177e+02 2.07161424e+01 -1.79828825e+02 10 -2.53475251e+02 -2.21981560e+02 9.16922246e+01 | -2.53475251e+02 -2.21981560e+02 9.16922246e+01 11 3.41483516e+02 2.63703594e+02 2.00247174e+02 | 3.41483516e+02 2.63703594e+02 2.00247174e+02 12 5.67939123e+01 -6.24381762e+01 -1.12110573e+02 | 5.67939123e+01 -6.24381762e+01 -1.12110573e+02 13 -1.44802177e+02 2.07161424e+01 -1.79828825e+02 | -1.44802177e+02 2.07161424e+01 -1.79828825e+02 14 -2.53475251e+02 -2.21981560e+02 9.16922246e+01 | -2.53475251e+02 -2.21981560e+02 9.16922246e+01 15 3.41483516e+02 2.63703594e+02 2.00247174e+02 | 3.41483516e+02 2.63703594e+02 2.00247174e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-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)) = 591.5503126683416 2^p V(r_1,...,r_N) = 591.550312668342 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 -2.01603904e+02 -1.07655185e+02 -1.77141496e+02 | -2.01603904e+02 -1.07655185e+02 -1.77141496e+02 1 8.31765890e-01 4.11675127e+02 -3.85125506e+02 | 8.31765890e-01 4.11675127e+02 -3.85125506e+02 2 9.65437670e+01 -3.74334151e+02 4.42392291e+02 | 9.65437670e+01 -3.74334151e+02 4.42392291e+02 3 1.04228372e+02 7.03142092e+01 1.19874710e+02 | 1.04228372e+02 7.03142092e+01 1.19874710e+02 4 -2.01603904e+02 -1.07655185e+02 -1.77141496e+02 | -2.01603904e+02 -1.07655185e+02 -1.77141496e+02 5 8.31765890e-01 4.11675127e+02 -3.85125506e+02 | 8.31765890e-01 4.11675127e+02 -3.85125506e+02 6 9.65437670e+01 -3.74334151e+02 4.42392291e+02 | 9.65437670e+01 -3.74334151e+02 4.42392291e+02 7 1.04228372e+02 7.03142092e+01 1.19874710e+02 | 1.04228372e+02 7.03142092e+01 1.19874710e+02 8 -2.01603904e+02 -1.07655185e+02 -1.77141496e+02 | -2.01603904e+02 -1.07655185e+02 -1.77141496e+02 9 8.31765890e-01 4.11675127e+02 -3.85125506e+02 | 8.31765890e-01 4.11675127e+02 -3.85125506e+02 10 9.65437670e+01 -3.74334151e+02 4.42392291e+02 | 9.65437670e+01 -3.74334151e+02 4.42392291e+02 11 1.04228372e+02 7.03142092e+01 1.19874710e+02 | 1.04228372e+02 7.03142092e+01 1.19874710e+02 12 -2.01603904e+02 -1.07655185e+02 -1.77141496e+02 | -2.01603904e+02 -1.07655185e+02 -1.77141496e+02 13 8.31765890e-01 4.11675127e+02 -3.85125506e+02 | 8.31765890e-01 4.11675127e+02 -3.85125506e+02 14 9.65437670e+01 -3.74334151e+02 4.42392291e+02 | 9.65437670e+01 -3.74334151e+02 4.42392291e+02 15 1.04228372e+02 7.03142092e+01 1.19874710e+02 | 1.04228372e+02 7.03142092e+01 1.19874710e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-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)) = 100.59203022087794 2^p V(r_1,...,r_N) = 100.592030220878 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 -6.42947197e+01 -3.56226401e+01 -8.53846733e+01 | -6.42947197e+01 -3.56226401e+01 -8.53846733e+01 1 2.93532836e+01 6.16873441e+01 -1.09710543e+02 | 2.93532836e+01 6.16873441e+01 -1.09710543e+02 2 7.65989205e+01 -7.86259724e+01 1.15650623e+02 | 7.65989205e+01 -7.86259724e+01 1.15650623e+02 3 -4.16574844e+01 5.25612683e+01 7.94445934e+01 | -4.16574844e+01 5.25612683e+01 7.94445934e+01 4 -6.42947197e+01 -3.56226401e+01 -8.53846733e+01 | -6.42947197e+01 -3.56226401e+01 -8.53846733e+01 5 2.93532836e+01 6.16873441e+01 -1.09710543e+02 | 2.93532836e+01 6.16873441e+01 -1.09710543e+02 6 7.65989205e+01 -7.86259724e+01 1.15650623e+02 | 7.65989205e+01 -7.86259724e+01 1.15650623e+02 7 -4.16574844e+01 5.25612683e+01 7.94445934e+01 | -4.16574844e+01 5.25612683e+01 7.94445934e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-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)) = 1314.070070029505 2^p V(r_1,...,r_N) = 1314.0700700295058 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 -1.02417197e+02 -1.57682114e+02 -2.04386253e+02 | -1.02417197e+02 -1.57682114e+02 -2.04386253e+02 1 2.18117208e+02 1.16985533e+03 1.12348107e+03 | 2.18117208e+02 1.16985533e+03 1.12348107e+03 2 2.30311914e+02 -1.37213385e+03 -9.90533518e+02 | 2.30311914e+02 -1.37213385e+03 -9.90533518e+02 3 -3.46011925e+02 3.59960634e+02 7.14387045e+01 | -3.46011925e+02 3.59960634e+02 7.14387045e+01 4 -1.02417197e+02 -1.57682114e+02 -2.04386253e+02 | -1.02417197e+02 -1.57682114e+02 -2.04386253e+02 5 2.18117208e+02 1.16985533e+03 1.12348107e+03 | 2.18117208e+02 1.16985533e+03 1.12348107e+03 6 2.30311914e+02 -1.37213385e+03 -9.90533518e+02 | 2.30311914e+02 -1.37213385e+03 -9.90533518e+02 7 -3.46011925e+02 3.59960634e+02 7.14387045e+01 | -3.46011925e+02 3.59960634e+02 7.14387045e+01 8 -1.02417197e+02 -1.57682114e+02 -2.04386253e+02 | -1.02417197e+02 -1.57682114e+02 -2.04386253e+02 9 2.18117208e+02 1.16985533e+03 1.12348107e+03 | 2.18117208e+02 1.16985533e+03 1.12348107e+03 10 2.30311914e+02 -1.37213385e+03 -9.90533518e+02 | 2.30311914e+02 -1.37213385e+03 -9.90533518e+02 11 -3.46011925e+02 3.59960634e+02 7.14387045e+01 | -3.46011925e+02 3.59960634e+02 7.14387045e+01 12 -1.02417197e+02 -1.57682114e+02 -2.04386253e+02 | -1.02417197e+02 -1.57682114e+02 -2.04386253e+02 13 2.18117208e+02 1.16985533e+03 1.12348107e+03 | 2.18117208e+02 1.16985533e+03 1.12348107e+03 14 2.30311914e+02 -1.37213385e+03 -9.90533518e+02 | 2.30311914e+02 -1.37213385e+03 -9.90533518e+02 15 -3.46011925e+02 3.59960634e+02 7.14387045e+01 | -3.46011925e+02 3.59960634e+02 7.14387045e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-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)) = 177.839042540105 2^p V(r_1,...,r_N) = 177.8390425401053 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 -1.91489462e+02 -3.37761103e+01 -2.00721526e+02 | -1.91489462e+02 -3.37761103e+01 -2.00721526e+02 1 4.22882607e+01 -4.91893022e+01 -7.51189013e+01 | 4.22882607e+01 -4.91893022e+01 -7.51189013e+01 2 2.99900084e+02 -7.40255768e+01 1.95076693e+02 | 2.99900084e+02 -7.40255768e+01 1.95076693e+02 3 -1.50698883e+02 1.56990989e+02 8.07637345e+01 | -1.50698883e+02 1.56990989e+02 8.07637345e+01 4 -1.91489462e+02 -3.37761103e+01 -2.00721526e+02 | -1.91489462e+02 -3.37761103e+01 -2.00721526e+02 5 4.22882607e+01 -4.91893022e+01 -7.51189013e+01 | 4.22882607e+01 -4.91893022e+01 -7.51189013e+01 6 2.99900084e+02 -7.40255768e+01 1.95076693e+02 | 2.99900084e+02 -7.40255768e+01 1.95076693e+02 7 -1.50698883e+02 1.56990989e+02 8.07637345e+01 | -1.50698883e+02 1.56990989e+02 8.07637345e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-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)) = 65.33001051693634 2^p V(r_1,...,r_N) = 65.33001051693634 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 -7.44508309e+01 -3.10323599e+01 -3.92406935e+01 | -7.44508309e+01 -3.10323599e+01 -3.92406935e+01 1 3.72352696e+01 2.54139491e+01 -3.00357627e+01 | 3.72352696e+01 2.54139491e+01 -3.00357627e+01 2 8.07987862e+01 -4.35248272e+01 3.84949615e+01 | 8.07987862e+01 -4.35248272e+01 3.84949615e+01 3 -4.35832248e+01 4.91432380e+01 3.07814946e+01 | -4.35832248e+01 4.91432380e+01 3.07814946e+01 4 -7.44508309e+01 -3.10323599e+01 -3.92406935e+01 | -7.44508309e+01 -3.10323599e+01 -3.92406935e+01 5 3.72352696e+01 2.54139491e+01 -3.00357627e+01 | 3.72352696e+01 2.54139491e+01 -3.00357627e+01 6 8.07987862e+01 -4.35248272e+01 3.84949615e+01 | 8.07987862e+01 -4.35248272e+01 3.84949615e+01 7 -4.35832248e+01 4.91432380e+01 3.07814946e+01 | -4.35832248e+01 4.91432380e+01 3.07814946e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 366.16165922183745 2^p V(r_1,...,r_N) = 366.1616592218389 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 -4.18779888e+01 -8.59173952e+01 4.72383703e+01 | -4.18779888e+01 -8.59173952e+01 4.72383703e+01 1 3.32357705e+01 1.31599903e+02 -8.54074820e+01 | 3.32357705e+01 1.31599903e+02 -8.54074820e+01 2 2.07107032e+01 -1.31916825e+02 9.71360335e+01 | 2.07107032e+01 -1.31916825e+02 9.71360335e+01 3 -1.20684850e+01 8.62343173e+01 -5.89669219e+01 | -1.20684850e+01 8.62343173e+01 -5.89669219e+01 4 -4.18779888e+01 -8.59173952e+01 4.72383703e+01 | -4.18779888e+01 -8.59173952e+01 4.72383703e+01 5 3.32357705e+01 1.31599903e+02 -8.54074820e+01 | 3.32357705e+01 1.31599903e+02 -8.54074820e+01 6 2.07107032e+01 -1.31916825e+02 9.71360335e+01 | 2.07107032e+01 -1.31916825e+02 9.71360335e+01 7 -1.20684850e+01 8.62343173e+01 -5.89669219e+01 | -1.20684850e+01 8.62343173e+01 -5.89669219e+01 8 -4.18779888e+01 -8.59173952e+01 4.72383703e+01 | -4.18779888e+01 -8.59173952e+01 4.72383703e+01 9 3.32357705e+01 1.31599903e+02 -8.54074820e+01 | 3.32357705e+01 1.31599903e+02 -8.54074820e+01 10 2.07107032e+01 -1.31916825e+02 9.71360335e+01 | 2.07107032e+01 -1.31916825e+02 9.71360335e+01 11 -1.20684850e+01 8.62343173e+01 -5.89669219e+01 | -1.20684850e+01 8.62343173e+01 -5.89669219e+01 12 -4.18779888e+01 -8.59173952e+01 4.72383703e+01 | -4.18779888e+01 -8.59173952e+01 4.72383703e+01 13 3.32357705e+01 1.31599903e+02 -8.54074820e+01 | 3.32357705e+01 1.31599903e+02 -8.54074820e+01 14 2.07107032e+01 -1.31916825e+02 9.71360335e+01 | 2.07107032e+01 -1.31916825e+02 9.71360335e+01 15 -1.20684850e+01 8.62343173e+01 -5.89669219e+01 | -1.20684850e+01 8.62343173e+01 -5.89669219e+01 16 -4.18779888e+01 -8.59173952e+01 4.72383703e+01 | -4.18779888e+01 -8.59173952e+01 4.72383703e+01 17 3.32357705e+01 1.31599903e+02 -8.54074820e+01 | 3.32357705e+01 1.31599903e+02 -8.54074820e+01 18 2.07107032e+01 -1.31916825e+02 9.71360335e+01 | 2.07107032e+01 -1.31916825e+02 9.71360335e+01 19 -1.20684850e+01 8.62343173e+01 -5.89669219e+01 | -1.20684850e+01 8.62343173e+01 -5.89669219e+01 20 -4.18779888e+01 -8.59173952e+01 4.72383703e+01 | -4.18779888e+01 -8.59173952e+01 4.72383703e+01 21 3.32357705e+01 1.31599903e+02 -8.54074820e+01 | 3.32357705e+01 1.31599903e+02 -8.54074820e+01 22 2.07107032e+01 -1.31916825e+02 9.71360335e+01 | 2.07107032e+01 -1.31916825e+02 9.71360335e+01 23 -1.20684850e+01 8.62343173e+01 -5.89669219e+01 | -1.20684850e+01 8.62343173e+01 -5.89669219e+01 24 -4.18779888e+01 -8.59173952e+01 4.72383703e+01 | -4.18779888e+01 -8.59173952e+01 4.72383703e+01 25 3.32357705e+01 1.31599903e+02 -8.54074820e+01 | 3.32357705e+01 1.31599903e+02 -8.54074820e+01 26 2.07107032e+01 -1.31916825e+02 9.71360335e+01 | 2.07107032e+01 -1.31916825e+02 9.71360335e+01 27 -1.20684850e+01 8.62343173e+01 -5.89669219e+01 | -1.20684850e+01 8.62343173e+01 -5.89669219e+01 28 -4.18779888e+01 -8.59173952e+01 4.72383703e+01 | -4.18779888e+01 -8.59173952e+01 4.72383703e+01 29 3.32357705e+01 1.31599903e+02 -8.54074820e+01 | 3.32357705e+01 1.31599903e+02 -8.54074820e+01 30 2.07107032e+01 -1.31916825e+02 9.71360335e+01 | 2.07107032e+01 -1.31916825e+02 9.71360335e+01 31 -1.20684850e+01 8.62343173e+01 -5.89669219e+01 | -1.20684850e+01 8.62343173e+01 -5.89669219e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 216.73260081787504 2^p V(r_1,...,r_N) = 216.732600817875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.97597556e+01 9.77670140e+01 -9.22587786e+01 | 5.97597556e+01 9.77670140e+01 -9.22587786e+01 1 -1.24358185e+02 -9.05920630e+01 -1.36617641e+02 | -1.24358185e+02 -9.05920630e+01 -1.36617641e+02 2 -2.99221489e+01 5.95618113e+01 8.02565862e+01 | -2.99221489e+01 5.95618113e+01 8.02565862e+01 3 9.45205785e+01 -6.67367624e+01 1.48619833e+02 | 9.45205785e+01 -6.67367624e+01 1.48619833e+02 4 5.97597556e+01 9.77670140e+01 -9.22587786e+01 | 5.97597556e+01 9.77670140e+01 -9.22587786e+01 5 -1.24358185e+02 -9.05920630e+01 -1.36617641e+02 | -1.24358185e+02 -9.05920630e+01 -1.36617641e+02 6 -2.99221489e+01 5.95618113e+01 8.02565862e+01 | -2.99221489e+01 5.95618113e+01 8.02565862e+01 7 9.45205785e+01 -6.67367624e+01 1.48619833e+02 | 9.45205785e+01 -6.67367624e+01 1.48619833e+02 8 5.97597556e+01 9.77670140e+01 -9.22587786e+01 | 5.97597556e+01 9.77670140e+01 -9.22587786e+01 9 -1.24358185e+02 -9.05920630e+01 -1.36617641e+02 | -1.24358185e+02 -9.05920630e+01 -1.36617641e+02 10 -2.99221489e+01 5.95618113e+01 8.02565862e+01 | -2.99221489e+01 5.95618113e+01 8.02565862e+01 11 9.45205785e+01 -6.67367624e+01 1.48619833e+02 | 9.45205785e+01 -6.67367624e+01 1.48619833e+02 12 5.97597556e+01 9.77670140e+01 -9.22587786e+01 | 5.97597556e+01 9.77670140e+01 -9.22587786e+01 13 -1.24358185e+02 -9.05920630e+01 -1.36617641e+02 | -1.24358185e+02 -9.05920630e+01 -1.36617641e+02 14 -2.99221489e+01 5.95618113e+01 8.02565862e+01 | -2.99221489e+01 5.95618113e+01 8.02565862e+01 15 9.45205785e+01 -6.67367624e+01 1.48619833e+02 | 9.45205785e+01 -6.67367624e+01 1.48619833e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 322.8132021569193 2^p V(r_1,...,r_N) = 322.8132021569194 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 -4.14368019e+01 -8.60012854e+01 5.56376559e+01 | -4.14368019e+01 -8.60012854e+01 5.56376559e+01 1 2.01642584e+02 1.11479517e+02 2.20353640e+02 | 2.01642584e+02 1.11479517e+02 2.20353640e+02 2 1.28934100e+02 -1.40442936e+02 -1.70168402e+01 | 1.28934100e+02 -1.40442936e+02 -1.70168402e+01 3 -2.89139882e+02 1.14964705e+02 -2.58974455e+02 | -2.89139882e+02 1.14964705e+02 -2.58974455e+02 4 -4.14368019e+01 -8.60012854e+01 5.56376559e+01 | -4.14368019e+01 -8.60012854e+01 5.56376559e+01 5 2.01642584e+02 1.11479517e+02 2.20353640e+02 | 2.01642584e+02 1.11479517e+02 2.20353640e+02 6 1.28934100e+02 -1.40442936e+02 -1.70168402e+01 | 1.28934100e+02 -1.40442936e+02 -1.70168402e+01 7 -2.89139882e+02 1.14964705e+02 -2.58974455e+02 | -2.89139882e+02 1.14964705e+02 -2.58974455e+02 8 -4.14368019e+01 -8.60012854e+01 5.56376559e+01 | -4.14368019e+01 -8.60012854e+01 5.56376559e+01 9 2.01642584e+02 1.11479517e+02 2.20353640e+02 | 2.01642584e+02 1.11479517e+02 2.20353640e+02 10 1.28934100e+02 -1.40442936e+02 -1.70168402e+01 | 1.28934100e+02 -1.40442936e+02 -1.70168402e+01 11 -2.89139882e+02 1.14964705e+02 -2.58974455e+02 | -2.89139882e+02 1.14964705e+02 -2.58974455e+02 12 -4.14368019e+01 -8.60012854e+01 5.56376559e+01 | -4.14368019e+01 -8.60012854e+01 5.56376559e+01 13 2.01642584e+02 1.11479517e+02 2.20353640e+02 | 2.01642584e+02 1.11479517e+02 2.20353640e+02 14 1.28934100e+02 -1.40442936e+02 -1.70168402e+01 | 1.28934100e+02 -1.40442936e+02 -1.70168402e+01 15 -2.89139882e+02 1.14964705e+02 -2.58974455e+02 | -2.89139882e+02 1.14964705e+02 -2.58974455e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = 85.88003365858428 2^p V(r_1,...,r_N) = 85.88003365858438 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 -8.48772796e+01 -1.11537912e+02 -3.08653704e+01 | -8.48772796e+01 -1.11537912e+02 -3.08653704e+01 1 1.48209651e+02 7.95824719e+01 -1.13929705e+02 | 1.48209651e+02 7.95824719e+01 -1.13929705e+02 2 1.40945280e+01 -2.85186295e+01 4.97711913e+01 | 1.40945280e+01 -2.85186295e+01 4.97711913e+01 3 -7.74268995e+01 6.04740701e+01 9.50238840e+01 | -7.74268995e+01 6.04740701e+01 9.50238840e+01 4 -8.48772796e+01 -1.11537912e+02 -3.08653704e+01 | -8.48772796e+01 -1.11537912e+02 -3.08653704e+01 5 1.48209651e+02 7.95824719e+01 -1.13929705e+02 | 1.48209651e+02 7.95824719e+01 -1.13929705e+02 6 1.40945280e+01 -2.85186295e+01 4.97711913e+01 | 1.40945280e+01 -2.85186295e+01 4.97711913e+01 7 -7.74268995e+01 6.04740701e+01 9.50238840e+01 | -7.74268995e+01 6.04740701e+01 9.50238840e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 894.4917316361506 2^p V(r_1,...,r_N) = 894.4917316361515 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 -9.96886724e+02 -2.93929918e+01 9.81106525e+02 | -9.96886724e+02 -2.93929918e+01 9.81106525e+02 1 9.58046154e+01 -5.73152599e+01 5.58590062e+01 | 9.58046154e+01 -5.73152599e+01 5.58590062e+01 2 1.09699105e+03 -1.34717296e+02 -9.31852409e+02 | 1.09699105e+03 -1.34717296e+02 -9.31852409e+02 3 -1.95908939e+02 2.21425548e+02 -1.05113122e+02 | -1.95908939e+02 2.21425548e+02 -1.05113122e+02 4 -9.96886724e+02 -2.93929918e+01 9.81106525e+02 | -9.96886724e+02 -2.93929918e+01 9.81106525e+02 5 9.58046154e+01 -5.73152599e+01 5.58590062e+01 | 9.58046154e+01 -5.73152599e+01 5.58590062e+01 6 1.09699105e+03 -1.34717296e+02 -9.31852409e+02 | 1.09699105e+03 -1.34717296e+02 -9.31852409e+02 7 -1.95908939e+02 2.21425548e+02 -1.05113122e+02 | -1.95908939e+02 2.21425548e+02 -1.05113122e+02 8 -9.96886724e+02 -2.93929918e+01 9.81106525e+02 | -9.96886724e+02 -2.93929918e+01 9.81106525e+02 9 9.58046154e+01 -5.73152599e+01 5.58590062e+01 | 9.58046154e+01 -5.73152599e+01 5.58590062e+01 10 1.09699105e+03 -1.34717296e+02 -9.31852409e+02 | 1.09699105e+03 -1.34717296e+02 -9.31852409e+02 11 -1.95908939e+02 2.21425548e+02 -1.05113122e+02 | -1.95908939e+02 2.21425548e+02 -1.05113122e+02 12 -9.96886724e+02 -2.93929918e+01 9.81106525e+02 | -9.96886724e+02 -2.93929918e+01 9.81106525e+02 13 9.58046154e+01 -5.73152599e+01 5.58590062e+01 | 9.58046154e+01 -5.73152599e+01 5.58590062e+01 14 1.09699105e+03 -1.34717296e+02 -9.31852409e+02 | 1.09699105e+03 -1.34717296e+02 -9.31852409e+02 15 -1.95908939e+02 2.21425548e+02 -1.05113122e+02 | -1.95908939e+02 2.21425548e+02 -1.05113122e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = 228.97189310159024 2^p V(r_1,...,r_N) = 228.97189310159015 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.26469444e+01 -1.13732264e+02 -1.36847689e+02 | -5.26469444e+01 -1.13732264e+02 -1.36847689e+02 1 2.08318056e+02 -3.91226831e+01 -2.29336759e+02 | 2.08318056e+02 -3.91226831e+01 -2.29336759e+02 2 2.24368662e+02 3.07663472e+02 1.93789930e+02 | 2.24368662e+02 3.07663472e+02 1.93789930e+02 3 -3.80039773e+02 -1.54808525e+02 1.72394518e+02 | -3.80039773e+02 -1.54808525e+02 1.72394518e+02 4 -5.26469444e+01 -1.13732264e+02 -1.36847689e+02 | -5.26469444e+01 -1.13732264e+02 -1.36847689e+02 5 2.08318056e+02 -3.91226831e+01 -2.29336759e+02 | 2.08318056e+02 -3.91226831e+01 -2.29336759e+02 6 2.24368662e+02 3.07663472e+02 1.93789930e+02 | 2.24368662e+02 3.07663472e+02 1.93789930e+02 7 -3.80039773e+02 -1.54808525e+02 1.72394518e+02 | -3.80039773e+02 -1.54808525e+02 1.72394518e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = 1257.9874075483353 2^p V(r_1,...,r_N) = 1257.9874075483374 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 -6.57852763e+01 -1.71586812e+03 1.61001444e+03 | -6.57852763e+01 -1.71586812e+03 1.61001444e+03 1 1.90240164e+02 1.62474575e+03 -2.56198591e+03 | 1.90240164e+02 1.62474575e+03 -2.56198591e+03 2 -4.83509524e+01 -1.65982058e+03 2.54021148e+03 | -4.83509524e+01 -1.65982058e+03 2.54021148e+03 3 -7.61039353e+01 1.75094294e+03 -1.58824001e+03 | -7.61039353e+01 1.75094294e+03 -1.58824001e+03 4 -6.57852763e+01 -1.71586812e+03 1.61001444e+03 | -6.57852763e+01 -1.71586812e+03 1.61001444e+03 5 1.90240164e+02 1.62474575e+03 -2.56198591e+03 | 1.90240164e+02 1.62474575e+03 -2.56198591e+03 6 -4.83509524e+01 -1.65982058e+03 2.54021148e+03 | -4.83509524e+01 -1.65982058e+03 2.54021148e+03 7 -7.61039353e+01 1.75094294e+03 -1.58824001e+03 | -7.61039353e+01 1.75094294e+03 -1.58824001e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = TTT (Configuration in file "config-CoCrFeMnNi-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)) = 6276.219846636887 2^p V(r_1,...,r_N) = 6276.219846636865 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.45444044e+01 3.48310497e+01 -1.29143322e+01 | -5.45444044e+01 3.48310497e+01 -1.29143322e+01 1 -1.72253043e+00 1.34533104e+01 6.19211540e+01 | -1.72253043e+00 1.34533104e+01 6.19211540e+01 2 7.66857971e+00 -8.87427765e+01 -7.62468945e+01 | 7.66857971e+00 -8.87427765e+01 -7.62468945e+01 3 2.47816449e+02 1.11545831e+02 -2.65101400e+02 | 2.47816449e+02 1.11545831e+02 -2.65101400e+02 4 2.07573497e+00 -4.25318987e+01 -6.78043309e+01 | 2.07573497e+00 -4.25318987e+01 -6.78043309e+01 5 1.08925495e+01 -1.72907489e+01 -2.36073462e+01 | 1.08925495e+01 -1.72907489e+01 -2.36073462e+01 6 -9.91053569e+01 -1.57816279e+02 -2.22482484e+02 | -9.91053569e+01 -1.57816279e+02 -2.22482484e+02 7 1.52596299e+02 1.40864499e+02 -1.89671295e+02 | 1.52596299e+02 1.40864499e+02 -1.89671295e+02 8 -9.25801901e+01 -2.30233538e+02 -8.98827465e+01 | -9.25801901e+01 -2.30233538e+02 -8.98827465e+01 9 1.58454259e+02 1.26759446e+02 -3.09864747e+01 | 1.58454259e+02 1.26759446e+02 -3.09864747e+01 10 -1.29695134e+02 -1.43448243e+02 -5.19809076e+01 | -1.29695134e+02 -1.43448243e+02 -5.19809076e+01 11 2.07458479e+02 2.80879859e+02 1.26993142e+02 | 2.07458479e+02 2.80879859e+02 1.26993142e+02 12 -1.36335715e+02 -9.72480308e+01 5.21109219e+01 | -1.36335715e+02 -9.72480308e+01 5.21109219e+01 13 1.22184063e+02 2.13143588e+02 1.83451570e+02 | 1.22184063e+02 2.13143588e+02 1.83451570e+02 14 -2.82820436e+02 -2.07846432e+02 4.92357557e+01 | -2.82820436e+02 -2.07846432e+02 4.92357557e+01 15 2.82126725e+02 1.76361981e+02 -3.97703270e+02 | 2.82126725e+02 1.76361981e+02 -3.97703270e+02 16 1.06531476e+02 -9.84972227e+01 1.11173201e+02 | 1.06531476e+02 -9.84972227e+01 1.11173201e+02 17 -2.09765337e+02 1.78594794e+02 1.20850577e+02 | -2.09765337e+02 1.78594794e+02 1.20850577e+02 18 -7.92240162e+01 -1.46442907e+02 1.03392139e+02 | -7.92240162e+01 -1.46442907e+02 1.03392139e+02 19 -3.80422275e+01 1.78577299e+01 4.09662229e+01 | -3.80422275e+01 1.78577299e+01 4.09662229e+01 20 2.75530094e+02 1.51568196e+01 5.60519721e+01 | 2.75530094e+02 1.51568196e+01 5.60519721e+01 21 -2.09272533e+02 1.88706017e+02 2.89166270e+02 | -2.09272533e+02 1.88706017e+02 2.89166270e+02 22 -3.73330241e+02 4.98444037e+02 9.49574324e+01 | -3.73330241e+02 4.98444037e+02 9.49574324e+01 23 1.04627505e+02 6.15827557e+01 1.82556053e+01 | 1.04627505e+02 6.15827557e+01 1.82556053e+01 24 3.86345706e+01 4.63749230e+01 6.27952814e+01 | 3.86345706e+01 4.63749230e+01 6.27952814e+01 25 -3.83114702e+02 -1.17276704e+02 2.94799126e+02 | -3.83114702e+02 -1.17276704e+02 2.94799126e+02 26 8.72320905e+00 2.69899689e+01 -6.01101151e+01 | 8.72320905e+00 2.69899689e+01 -6.01101151e+01 27 4.27285469e+02 -3.70547276e+02 2.20732969e+01 | 4.27285469e+02 -3.70547276e+02 2.20732969e+01 28 5.72858918e+01 -1.23744675e+02 1.39444365e+02 | 5.72858918e+01 -1.23744675e+02 1.39444365e+02 29 -4.32327965e+01 -2.04283978e+02 -9.34737010e+01 | -4.32327965e+01 -2.04283978e+02 -9.34737010e+01 30 8.53491746e+01 -1.71487241e+02 -1.69614414e+02 | 8.53491746e+01 -1.71487241e+02 -1.69614414e+02 31 -1.62454907e+02 8.58913442e+01 -7.60583207e+01 | -1.62454907e+02 8.58913442e+01 -7.60583207e+01 32 -5.45444044e+01 3.48310497e+01 -1.29143322e+01 | -5.45444044e+01 3.48310497e+01 -1.29143322e+01 33 -1.72253043e+00 1.34533104e+01 6.19211540e+01 | -1.72253043e+00 1.34533104e+01 6.19211540e+01 34 7.66857971e+00 -8.87427765e+01 -7.62468945e+01 | 7.66857971e+00 -8.87427765e+01 -7.62468945e+01 35 2.47816449e+02 1.11545831e+02 -2.65101400e+02 | 2.47816449e+02 1.11545831e+02 -2.65101400e+02 36 2.07573497e+00 -4.25318987e+01 -6.78043309e+01 | 2.07573497e+00 -4.25318987e+01 -6.78043309e+01 37 1.08925495e+01 -1.72907489e+01 -2.36073462e+01 | 1.08925495e+01 -1.72907489e+01 -2.36073462e+01 38 -9.91053569e+01 -1.57816279e+02 -2.22482484e+02 | -9.91053569e+01 -1.57816279e+02 -2.22482484e+02 39 1.52596299e+02 1.40864499e+02 -1.89671295e+02 | 1.52596299e+02 1.40864499e+02 -1.89671295e+02 40 -9.25801901e+01 -2.30233538e+02 -8.98827465e+01 | -9.25801901e+01 -2.30233538e+02 -8.98827465e+01 41 1.58454259e+02 1.26759446e+02 -3.09864747e+01 | 1.58454259e+02 1.26759446e+02 -3.09864747e+01 42 -1.29695134e+02 -1.43448243e+02 -5.19809076e+01 | -1.29695134e+02 -1.43448243e+02 -5.19809076e+01 43 2.07458479e+02 2.80879859e+02 1.26993142e+02 | 2.07458479e+02 2.80879859e+02 1.26993142e+02 44 -1.36335715e+02 -9.72480308e+01 5.21109219e+01 | -1.36335715e+02 -9.72480308e+01 5.21109219e+01 45 1.22184063e+02 2.13143588e+02 1.83451570e+02 | 1.22184063e+02 2.13143588e+02 1.83451570e+02 46 -2.82820436e+02 -2.07846432e+02 4.92357557e+01 | -2.82820436e+02 -2.07846432e+02 4.92357557e+01 47 2.82126725e+02 1.76361981e+02 -3.97703270e+02 | 2.82126725e+02 1.76361981e+02 -3.97703270e+02 48 1.06531476e+02 -9.84972227e+01 1.11173201e+02 | 1.06531476e+02 -9.84972227e+01 1.11173201e+02 49 -2.09765337e+02 1.78594794e+02 1.20850577e+02 | -2.09765337e+02 1.78594794e+02 1.20850577e+02 50 -7.92240162e+01 -1.46442907e+02 1.03392139e+02 | -7.92240162e+01 -1.46442907e+02 1.03392139e+02 51 -3.80422275e+01 1.78577299e+01 4.09662229e+01 | -3.80422275e+01 1.78577299e+01 4.09662229e+01 52 2.75530094e+02 1.51568196e+01 5.60519721e+01 | 2.75530094e+02 1.51568196e+01 5.60519721e+01 53 -2.09272533e+02 1.88706017e+02 2.89166270e+02 | -2.09272533e+02 1.88706017e+02 2.89166270e+02 54 -3.73330241e+02 4.98444037e+02 9.49574324e+01 | -3.73330241e+02 4.98444037e+02 9.49574324e+01 55 1.04627505e+02 6.15827557e+01 1.82556053e+01 | 1.04627505e+02 6.15827557e+01 1.82556053e+01 56 3.86345706e+01 4.63749230e+01 6.27952814e+01 | 3.86345706e+01 4.63749230e+01 6.27952814e+01 57 -3.83114702e+02 -1.17276704e+02 2.94799126e+02 | -3.83114702e+02 -1.17276704e+02 2.94799126e+02 58 8.72320905e+00 2.69899689e+01 -6.01101151e+01 | 8.72320905e+00 2.69899689e+01 -6.01101151e+01 59 4.27285469e+02 -3.70547276e+02 2.20732969e+01 | 4.27285469e+02 -3.70547276e+02 2.20732969e+01 60 5.72858918e+01 -1.23744675e+02 1.39444365e+02 | 5.72858918e+01 -1.23744675e+02 1.39444365e+02 61 -4.32327965e+01 -2.04283978e+02 -9.34737010e+01 | -4.32327965e+01 -2.04283978e+02 -9.34737010e+01 62 8.53491746e+01 -1.71487241e+02 -1.69614414e+02 | 8.53491746e+01 -1.71487241e+02 -1.69614414e+02 63 -1.62454907e+02 8.58913442e+01 -7.60583207e+01 | -1.62454907e+02 8.58913442e+01 -7.60583207e+01 64 -5.45444044e+01 3.48310497e+01 -1.29143322e+01 | -5.45444044e+01 3.48310497e+01 -1.29143322e+01 65 -1.72253043e+00 1.34533104e+01 6.19211540e+01 | -1.72253043e+00 1.34533104e+01 6.19211540e+01 66 7.66857971e+00 -8.87427765e+01 -7.62468945e+01 | 7.66857971e+00 -8.87427765e+01 -7.62468945e+01 67 2.47816449e+02 1.11545831e+02 -2.65101400e+02 | 2.47816449e+02 1.11545831e+02 -2.65101400e+02 68 2.07573497e+00 -4.25318987e+01 -6.78043309e+01 | 2.07573497e+00 -4.25318987e+01 -6.78043309e+01 69 1.08925495e+01 -1.72907489e+01 -2.36073462e+01 | 1.08925495e+01 -1.72907489e+01 -2.36073462e+01 70 -9.91053569e+01 -1.57816279e+02 -2.22482484e+02 | -9.91053569e+01 -1.57816279e+02 -2.22482484e+02 71 1.52596299e+02 1.40864499e+02 -1.89671295e+02 | 1.52596299e+02 1.40864499e+02 -1.89671295e+02 72 -9.25801901e+01 -2.30233538e+02 -8.98827465e+01 | -9.25801901e+01 -2.30233538e+02 -8.98827465e+01 73 1.58454259e+02 1.26759446e+02 -3.09864747e+01 | 1.58454259e+02 1.26759446e+02 -3.09864747e+01 74 -1.29695134e+02 -1.43448243e+02 -5.19809076e+01 | -1.29695134e+02 -1.43448243e+02 -5.19809076e+01 75 2.07458479e+02 2.80879859e+02 1.26993142e+02 | 2.07458479e+02 2.80879859e+02 1.26993142e+02 76 -1.36335715e+02 -9.72480308e+01 5.21109219e+01 | -1.36335715e+02 -9.72480308e+01 5.21109219e+01 77 1.22184063e+02 2.13143588e+02 1.83451570e+02 | 1.22184063e+02 2.13143588e+02 1.83451570e+02 78 -2.82820436e+02 -2.07846432e+02 4.92357557e+01 | -2.82820436e+02 -2.07846432e+02 4.92357557e+01 79 2.82126725e+02 1.76361981e+02 -3.97703270e+02 | 2.82126725e+02 1.76361981e+02 -3.97703270e+02 80 1.06531476e+02 -9.84972227e+01 1.11173201e+02 | 1.06531476e+02 -9.84972227e+01 1.11173201e+02 81 -2.09765337e+02 1.78594794e+02 1.20850577e+02 | -2.09765337e+02 1.78594794e+02 1.20850577e+02 82 -7.92240162e+01 -1.46442907e+02 1.03392139e+02 | -7.92240162e+01 -1.46442907e+02 1.03392139e+02 83 -3.80422275e+01 1.78577299e+01 4.09662229e+01 | -3.80422275e+01 1.78577299e+01 4.09662229e+01 84 2.75530094e+02 1.51568196e+01 5.60519721e+01 | 2.75530094e+02 1.51568196e+01 5.60519721e+01 85 -2.09272533e+02 1.88706017e+02 2.89166270e+02 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-2.07846432e+02 4.92357557e+01 | -2.82820436e+02 -2.07846432e+02 4.92357557e+01 207 2.82126725e+02 1.76361981e+02 -3.97703270e+02 | 2.82126725e+02 1.76361981e+02 -3.97703270e+02 208 1.06531476e+02 -9.84972227e+01 1.11173201e+02 | 1.06531476e+02 -9.84972227e+01 1.11173201e+02 209 -2.09765337e+02 1.78594794e+02 1.20850577e+02 | -2.09765337e+02 1.78594794e+02 1.20850577e+02 210 -7.92240162e+01 -1.46442907e+02 1.03392139e+02 | -7.92240162e+01 -1.46442907e+02 1.03392139e+02 211 -3.80422275e+01 1.78577299e+01 4.09662229e+01 | -3.80422275e+01 1.78577299e+01 4.09662229e+01 212 2.75530094e+02 1.51568196e+01 5.60519721e+01 | 2.75530094e+02 1.51568196e+01 5.60519721e+01 213 -2.09272533e+02 1.88706017e+02 2.89166270e+02 | -2.09272533e+02 1.88706017e+02 2.89166270e+02 214 -3.73330241e+02 4.98444037e+02 9.49574324e+01 | -3.73330241e+02 4.98444037e+02 9.49574324e+01 215 1.04627505e+02 6.15827557e+01 1.82556053e+01 | 1.04627505e+02 6.15827557e+01 1.82556053e+01 216 3.86345706e+01 4.63749230e+01 6.27952814e+01 | 3.86345706e+01 4.63749230e+01 6.27952814e+01 217 -3.83114702e+02 -1.17276704e+02 2.94799126e+02 | -3.83114702e+02 -1.17276704e+02 2.94799126e+02 218 8.72320905e+00 2.69899689e+01 -6.01101151e+01 | 8.72320905e+00 2.69899689e+01 -6.01101151e+01 219 4.27285469e+02 -3.70547276e+02 2.20732969e+01 | 4.27285469e+02 -3.70547276e+02 2.20732969e+01 220 5.72858918e+01 -1.23744675e+02 1.39444365e+02 | 5.72858918e+01 -1.23744675e+02 1.39444365e+02 221 -4.32327965e+01 -2.04283978e+02 -9.34737010e+01 | -4.32327965e+01 -2.04283978e+02 -9.34737010e+01 222 8.53491746e+01 -1.71487241e+02 -1.69614414e+02 | 8.53491746e+01 -1.71487241e+02 -1.69614414e+02 223 -1.62454907e+02 8.58913442e+01 -7.60583207e+01 | -1.62454907e+02 8.58913442e+01 -7.60583207e+01 224 -5.45444044e+01 3.48310497e+01 -1.29143322e+01 | -5.45444044e+01 3.48310497e+01 -1.29143322e+01 225 -1.72253043e+00 1.34533104e+01 6.19211540e+01 | -1.72253043e+00 1.34533104e+01 6.19211540e+01 226 7.66857971e+00 -8.87427765e+01 -7.62468945e+01 | 7.66857971e+00 -8.87427765e+01 -7.62468945e+01 227 2.47816449e+02 1.11545831e+02 -2.65101400e+02 | 2.47816449e+02 1.11545831e+02 -2.65101400e+02 228 2.07573497e+00 -4.25318987e+01 -6.78043309e+01 | 2.07573497e+00 -4.25318987e+01 -6.78043309e+01 229 1.08925495e+01 -1.72907489e+01 -2.36073462e+01 | 1.08925495e+01 -1.72907489e+01 -2.36073462e+01 230 -9.91053569e+01 -1.57816279e+02 -2.22482484e+02 | -9.91053569e+01 -1.57816279e+02 -2.22482484e+02 231 1.52596299e+02 1.40864499e+02 -1.89671295e+02 | 1.52596299e+02 1.40864499e+02 -1.89671295e+02 232 -9.25801901e+01 -2.30233538e+02 -8.98827465e+01 | -9.25801901e+01 -2.30233538e+02 -8.98827465e+01 233 1.58454259e+02 1.26759446e+02 -3.09864747e+01 | 1.58454259e+02 1.26759446e+02 -3.09864747e+01 234 -1.29695134e+02 -1.43448243e+02 -5.19809076e+01 | -1.29695134e+02 -1.43448243e+02 -5.19809076e+01 235 2.07458479e+02 2.80879859e+02 1.26993142e+02 | 2.07458479e+02 2.80879859e+02 1.26993142e+02 236 -1.36335715e+02 -9.72480308e+01 5.21109219e+01 | -1.36335715e+02 -9.72480308e+01 5.21109219e+01 237 1.22184063e+02 2.13143588e+02 1.83451570e+02 | 1.22184063e+02 2.13143588e+02 1.83451570e+02 238 -2.82820436e+02 -2.07846432e+02 4.92357557e+01 | -2.82820436e+02 -2.07846432e+02 4.92357557e+01 239 2.82126725e+02 1.76361981e+02 -3.97703270e+02 | 2.82126725e+02 1.76361981e+02 -3.97703270e+02 240 1.06531476e+02 -9.84972227e+01 1.11173201e+02 | 1.06531476e+02 -9.84972227e+01 1.11173201e+02 241 -2.09765337e+02 1.78594794e+02 1.20850577e+02 | -2.09765337e+02 1.78594794e+02 1.20850577e+02 242 -7.92240162e+01 -1.46442907e+02 1.03392139e+02 | -7.92240162e+01 -1.46442907e+02 1.03392139e+02 243 -3.80422275e+01 1.78577299e+01 4.09662229e+01 | -3.80422275e+01 1.78577299e+01 4.09662229e+01 244 2.75530094e+02 1.51568196e+01 5.60519721e+01 | 2.75530094e+02 1.51568196e+01 5.60519721e+01 245 -2.09272533e+02 1.88706017e+02 2.89166270e+02 | -2.09272533e+02 1.88706017e+02 2.89166270e+02 246 -3.73330241e+02 4.98444037e+02 9.49574324e+01 | -3.73330241e+02 4.98444037e+02 9.49574324e+01 247 1.04627505e+02 6.15827557e+01 1.82556053e+01 | 1.04627505e+02 6.15827557e+01 1.82556053e+01 248 3.86345706e+01 4.63749230e+01 6.27952814e+01 | 3.86345706e+01 4.63749230e+01 6.27952814e+01 249 -3.83114702e+02 -1.17276704e+02 2.94799126e+02 | -3.83114702e+02 -1.17276704e+02 2.94799126e+02 250 8.72320905e+00 2.69899689e+01 -6.01101151e+01 | 8.72320905e+00 2.69899689e+01 -6.01101151e+01 251 4.27285469e+02 -3.70547276e+02 2.20732969e+01 | 4.27285469e+02 -3.70547276e+02 2.20732969e+01 252 5.72858918e+01 -1.23744675e+02 1.39444365e+02 | 5.72858918e+01 -1.23744675e+02 1.39444365e+02 253 -4.32327965e+01 -2.04283978e+02 -9.34737010e+01 | -4.32327965e+01 -2.04283978e+02 -9.34737010e+01 254 8.53491746e+01 -1.71487241e+02 -1.69614414e+02 | 8.53491746e+01 -1.71487241e+02 -1.69614414e+02 255 -1.62454907e+02 8.58913442e+01 -7.60583207e+01 | -1.62454907e+02 8.58913442e+01 -7.60583207e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = TTF (Configuration in file "config-CoCrFeMnNi-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)) = 6246.578960751537 2^p V(r_1,...,r_N) = 6246.578960751519 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.48407386e+02 4.20204346e+02 -7.98417157e+02 | -5.48407386e+02 4.20204346e+02 -7.98417157e+02 1 1.65883774e+01 4.66432674e+01 -4.62895584e+01 | 1.65883774e+01 4.66432674e+01 -4.62895584e+01 2 5.28881501e+02 1.13026988e+02 5.94009908e+02 | 5.28881501e+02 1.13026988e+02 5.94009908e+02 3 -2.38999349e+02 -7.85878136e+01 -2.19894843e+02 | -2.38999349e+02 -7.85878136e+01 -2.19894843e+02 4 -1.03383464e+02 -6.48559708e+02 -6.04412271e+02 | -1.03383464e+02 -6.48559708e+02 -6.04412271e+02 5 8.78876506e+02 -4.46396758e+02 -1.07498012e+03 | 8.78876506e+02 -4.46396758e+02 -1.07498012e+03 6 9.27610230e+01 3.48026651e+02 -1.44342009e+02 | 9.27610230e+01 3.48026651e+02 -1.44342009e+02 7 -6.58156145e+02 3.53899335e+02 1.24456784e+03 | -6.58156145e+02 3.53899335e+02 1.24456784e+03 8 -4.74758642e+01 -2.77098299e+01 -8.72903279e+01 | -4.74758642e+01 -2.77098299e+01 -8.72903279e+01 9 6.91762187e+02 -2.14361109e+02 -5.07717320e+02 | 6.91762187e+02 -2.14361109e+02 -5.07717320e+02 10 1.40739088e+02 4.36579694e+02 -2.85653623e+02 | 1.40739088e+02 4.36579694e+02 -2.85653623e+02 11 -6.58151035e+02 -3.13367346e+02 7.66919104e+02 | -6.58151035e+02 -3.13367346e+02 7.66919104e+02 12 -2.06743392e+02 2.07213397e+02 -1.43948315e+02 | -2.06743392e+02 2.07213397e+02 -1.43948315e+02 13 -3.15591549e+01 -1.89732790e+01 -8.92994776e+01 | -3.15591549e+01 -1.89732790e+01 -8.92994776e+01 14 1.30535491e+02 5.91493241e+02 4.40490799e+02 | 1.30535491e+02 5.91493241e+02 4.40490799e+02 15 -5.11744718e+01 -4.73701625e+02 -5.14596100e+02 | -5.11744718e+01 -4.73701625e+02 -5.14596100e+02 16 -1.24960181e+03 1.45019299e+02 -1.33686751e+03 | -1.24960181e+03 1.45019299e+02 -1.33686751e+03 17 2.14045998e+02 -3.94636633e+02 4.61376396e+02 | 2.14045998e+02 -3.94636633e+02 4.61376396e+02 18 1.30839950e+03 -9.43708490e+01 1.26052860e+03 | 1.30839950e+03 -9.43708490e+01 1.26052860e+03 19 -2.21784115e+02 4.99094487e+01 1.63102915e+02 | -2.21784115e+02 4.99094487e+01 1.63102915e+02 20 -1.50256903e+02 4.50268188e+02 4.26348783e+02 | -1.50256903e+02 4.50268188e+02 4.26348783e+02 21 5.35353703e+01 -1.79450285e+02 3.54619150e+01 | 5.35353703e+01 -1.79450285e+02 3.54619150e+01 22 7.83218636e+01 -3.15184389e+01 1.13249696e+01 | 7.83218636e+01 -3.15184389e+01 1.13249696e+01 23 3.18898536e+01 -1.10572720e+01 1.90699103e+01 | 3.18898536e+01 -1.10572720e+01 1.90699103e+01 24 4.35574972e+02 8.02964892e+01 -4.57216362e+02 | 4.35574972e+02 8.02964892e+01 -4.57216362e+02 25 9.77793537e+01 -2.27189965e+02 -7.50459969e+01 | 9.77793537e+01 -2.27189965e+02 -7.50459969e+01 26 7.47955954e+01 2.05737680e+02 4.06065357e+01 | 7.47955954e+01 2.05737680e+02 4.06065357e+01 27 -1.29542406e+02 -1.31070056e+02 9.22787051e+01 | -1.29542406e+02 -1.31070056e+02 9.22787051e+01 28 -1.21616716e+02 5.23756554e+01 -5.55116616e+00 | -1.21616716e+02 5.23756554e+01 -5.55116616e+00 29 6.64293329e+01 -2.33614185e+02 2.25162988e+02 | 6.64293329e+01 -2.33614185e+02 2.25162988e+02 30 -3.96877724e+02 9.91294037e+00 5.39851974e+02 | -3.96877724e+02 9.91294037e+00 5.39851974e+02 31 -2.71860737e+01 1.39585298e+01 7.04208149e+01 | -2.71860737e+01 1.39585298e+01 7.04208149e+01 32 -5.48407386e+02 4.20204346e+02 -7.98417157e+02 | -5.48407386e+02 4.20204346e+02 -7.98417157e+02 33 1.65883774e+01 4.66432674e+01 -4.62895584e+01 | 1.65883774e+01 4.66432674e+01 -4.62895584e+01 34 5.28881501e+02 1.13026988e+02 5.94009908e+02 | 5.28881501e+02 1.13026988e+02 5.94009908e+02 35 -2.38999349e+02 -7.85878136e+01 -2.19894843e+02 | -2.38999349e+02 -7.85878136e+01 -2.19894843e+02 36 -1.03383464e+02 -6.48559708e+02 -6.04412271e+02 | -1.03383464e+02 -6.48559708e+02 -6.04412271e+02 37 8.78876506e+02 -4.46396758e+02 -1.07498012e+03 | 8.78876506e+02 -4.46396758e+02 -1.07498012e+03 38 9.27610230e+01 3.48026651e+02 -1.44342009e+02 | 9.27610230e+01 3.48026651e+02 -1.44342009e+02 39 -6.58156145e+02 3.53899335e+02 1.24456784e+03 | -6.58156145e+02 3.53899335e+02 1.24456784e+03 40 -4.74758642e+01 -2.77098299e+01 -8.72903279e+01 | -4.74758642e+01 -2.77098299e+01 -8.72903279e+01 41 6.91762187e+02 -2.14361109e+02 -5.07717320e+02 | 6.91762187e+02 -2.14361109e+02 -5.07717320e+02 42 1.40739088e+02 4.36579694e+02 -2.85653623e+02 | 1.40739088e+02 4.36579694e+02 -2.85653623e+02 43 -6.58151035e+02 -3.13367346e+02 7.66919104e+02 | -6.58151035e+02 -3.13367346e+02 7.66919104e+02 44 -2.06743392e+02 2.07213397e+02 -1.43948315e+02 | -2.06743392e+02 2.07213397e+02 -1.43948315e+02 45 -3.15591549e+01 -1.89732790e+01 -8.92994776e+01 | -3.15591549e+01 -1.89732790e+01 -8.92994776e+01 46 1.30535491e+02 5.91493241e+02 4.40490799e+02 | 1.30535491e+02 5.91493241e+02 4.40490799e+02 47 -5.11744718e+01 -4.73701625e+02 -5.14596100e+02 | -5.11744718e+01 -4.73701625e+02 -5.14596100e+02 48 -1.24960181e+03 1.45019299e+02 -1.33686751e+03 | -1.24960181e+03 1.45019299e+02 -1.33686751e+03 49 2.14045998e+02 -3.94636633e+02 4.61376396e+02 | 2.14045998e+02 -3.94636633e+02 4.61376396e+02 50 1.30839950e+03 -9.43708490e+01 1.26052860e+03 | 1.30839950e+03 -9.43708490e+01 1.26052860e+03 51 -2.21784115e+02 4.99094487e+01 1.63102915e+02 | -2.21784115e+02 4.99094487e+01 1.63102915e+02 52 -1.50256903e+02 4.50268188e+02 4.26348783e+02 | -1.50256903e+02 4.50268188e+02 4.26348783e+02 53 5.35353703e+01 -1.79450285e+02 3.54619150e+01 | 5.35353703e+01 -1.79450285e+02 3.54619150e+01 54 7.83218636e+01 -3.15184389e+01 1.13249696e+01 | 7.83218636e+01 -3.15184389e+01 1.13249696e+01 55 3.18898536e+01 -1.10572720e+01 1.90699103e+01 | 3.18898536e+01 -1.10572720e+01 1.90699103e+01 56 4.35574972e+02 8.02964892e+01 -4.57216362e+02 | 4.35574972e+02 8.02964892e+01 -4.57216362e+02 57 9.77793537e+01 -2.27189965e+02 -7.50459969e+01 | 9.77793537e+01 -2.27189965e+02 -7.50459969e+01 58 7.47955954e+01 2.05737680e+02 4.06065357e+01 | 7.47955954e+01 2.05737680e+02 4.06065357e+01 59 -1.29542406e+02 -1.31070056e+02 9.22787051e+01 | -1.29542406e+02 -1.31070056e+02 9.22787051e+01 60 -1.21616716e+02 5.23756554e+01 -5.55116616e+00 | -1.21616716e+02 5.23756554e+01 -5.55116616e+00 61 6.64293329e+01 -2.33614185e+02 2.25162988e+02 | 6.64293329e+01 -2.33614185e+02 2.25162988e+02 62 -3.96877724e+02 9.91294037e+00 5.39851974e+02 | -3.96877724e+02 9.91294037e+00 5.39851974e+02 63 -2.71860737e+01 1.39585298e+01 7.04208149e+01 | -2.71860737e+01 1.39585298e+01 7.04208149e+01 64 -5.48407386e+02 4.20204346e+02 -7.98417157e+02 | -5.48407386e+02 4.20204346e+02 -7.98417157e+02 65 1.65883774e+01 4.66432674e+01 -4.62895584e+01 | 1.65883774e+01 4.66432674e+01 -4.62895584e+01 66 5.28881501e+02 1.13026988e+02 5.94009908e+02 | 5.28881501e+02 1.13026988e+02 5.94009908e+02 67 -2.38999349e+02 -7.85878136e+01 -2.19894843e+02 | -2.38999349e+02 -7.85878136e+01 -2.19894843e+02 68 -1.03383464e+02 -6.48559708e+02 -6.04412271e+02 | -1.03383464e+02 -6.48559708e+02 -6.04412271e+02 69 8.78876506e+02 -4.46396758e+02 -1.07498012e+03 | 8.78876506e+02 -4.46396758e+02 -1.07498012e+03 70 9.27610230e+01 3.48026651e+02 -1.44342009e+02 | 9.27610230e+01 3.48026651e+02 -1.44342009e+02 71 -6.58156145e+02 3.53899335e+02 1.24456784e+03 | -6.58156145e+02 3.53899335e+02 1.24456784e+03 72 -4.74758642e+01 -2.77098299e+01 -8.72903279e+01 | -4.74758642e+01 -2.77098299e+01 -8.72903279e+01 73 6.91762187e+02 -2.14361109e+02 -5.07717320e+02 | 6.91762187e+02 -2.14361109e+02 -5.07717320e+02 74 1.40739088e+02 4.36579694e+02 -2.85653623e+02 | 1.40739088e+02 4.36579694e+02 -2.85653623e+02 75 -6.58151035e+02 -3.13367346e+02 7.66919104e+02 | -6.58151035e+02 -3.13367346e+02 7.66919104e+02 76 -2.06743392e+02 2.07213397e+02 -1.43948315e+02 | -2.06743392e+02 2.07213397e+02 -1.43948315e+02 77 -3.15591549e+01 -1.89732790e+01 -8.92994776e+01 | -3.15591549e+01 -1.89732790e+01 -8.92994776e+01 78 1.30535491e+02 5.91493241e+02 4.40490799e+02 | 1.30535491e+02 5.91493241e+02 4.40490799e+02 79 -5.11744718e+01 -4.73701625e+02 -5.14596100e+02 | -5.11744718e+01 -4.73701625e+02 -5.14596100e+02 80 -1.24960181e+03 1.45019299e+02 -1.33686751e+03 | -1.24960181e+03 1.45019299e+02 -1.33686751e+03 81 2.14045998e+02 -3.94636633e+02 4.61376396e+02 | 2.14045998e+02 -3.94636633e+02 4.61376396e+02 82 1.30839950e+03 -9.43708490e+01 1.26052860e+03 | 1.30839950e+03 -9.43708490e+01 1.26052860e+03 83 -2.21784115e+02 4.99094487e+01 1.63102915e+02 | -2.21784115e+02 4.99094487e+01 1.63102915e+02 84 -1.50256903e+02 4.50268188e+02 4.26348783e+02 | -1.50256903e+02 4.50268188e+02 4.26348783e+02 85 5.35353703e+01 -1.79450285e+02 3.54619150e+01 | 5.35353703e+01 -1.79450285e+02 3.54619150e+01 86 7.83218636e+01 -3.15184389e+01 1.13249696e+01 | 7.83218636e+01 -3.15184389e+01 1.13249696e+01 87 3.18898536e+01 -1.10572720e+01 1.90699103e+01 | 3.18898536e+01 -1.10572720e+01 1.90699103e+01 88 4.35574972e+02 8.02964892e+01 -4.57216362e+02 | 4.35574972e+02 8.02964892e+01 -4.57216362e+02 89 9.77793537e+01 -2.27189965e+02 -7.50459969e+01 | 9.77793537e+01 -2.27189965e+02 -7.50459969e+01 90 7.47955954e+01 2.05737680e+02 4.06065357e+01 | 7.47955954e+01 2.05737680e+02 4.06065357e+01 91 -1.29542406e+02 -1.31070056e+02 9.22787051e+01 | -1.29542406e+02 -1.31070056e+02 9.22787051e+01 92 -1.21616716e+02 5.23756554e+01 -5.55116616e+00 | -1.21616716e+02 5.23756554e+01 -5.55116616e+00 93 6.64293329e+01 -2.33614185e+02 2.25162988e+02 | 6.64293329e+01 -2.33614185e+02 2.25162988e+02 94 -3.96877724e+02 9.91294037e+00 5.39851974e+02 | -3.96877724e+02 9.91294037e+00 5.39851974e+02 95 -2.71860737e+01 1.39585298e+01 7.04208149e+01 | -2.71860737e+01 1.39585298e+01 7.04208149e+01 96 -5.48407386e+02 4.20204346e+02 -7.98417157e+02 | -5.48407386e+02 4.20204346e+02 -7.98417157e+02 97 1.65883774e+01 4.66432674e+01 -4.62895584e+01 | 1.65883774e+01 4.66432674e+01 -4.62895584e+01 98 5.28881501e+02 1.13026988e+02 5.94009908e+02 | 5.28881501e+02 1.13026988e+02 5.94009908e+02 99 -2.38999349e+02 -7.85878136e+01 -2.19894843e+02 | -2.38999349e+02 -7.85878136e+01 -2.19894843e+02 100 -1.03383464e+02 -6.48559708e+02 -6.04412271e+02 | -1.03383464e+02 -6.48559708e+02 -6.04412271e+02 101 8.78876506e+02 -4.46396758e+02 -1.07498012e+03 | 8.78876506e+02 -4.46396758e+02 -1.07498012e+03 102 9.27610230e+01 3.48026651e+02 -1.44342009e+02 | 9.27610230e+01 3.48026651e+02 -1.44342009e+02 103 -6.58156145e+02 3.53899335e+02 1.24456784e+03 | -6.58156145e+02 3.53899335e+02 1.24456784e+03 104 -4.74758642e+01 -2.77098299e+01 -8.72903279e+01 | -4.74758642e+01 -2.77098299e+01 -8.72903279e+01 105 6.91762187e+02 -2.14361109e+02 -5.07717320e+02 | 6.91762187e+02 -2.14361109e+02 -5.07717320e+02 106 1.40739088e+02 4.36579694e+02 -2.85653623e+02 | 1.40739088e+02 4.36579694e+02 -2.85653623e+02 107 -6.58151035e+02 -3.13367346e+02 7.66919104e+02 | -6.58151035e+02 -3.13367346e+02 7.66919104e+02 108 -2.06743392e+02 2.07213397e+02 -1.43948315e+02 | -2.06743392e+02 2.07213397e+02 -1.43948315e+02 109 -3.15591549e+01 -1.89732790e+01 -8.92994776e+01 | -3.15591549e+01 -1.89732790e+01 -8.92994776e+01 110 1.30535491e+02 5.91493241e+02 4.40490799e+02 | 1.30535491e+02 5.91493241e+02 4.40490799e+02 111 -5.11744718e+01 -4.73701625e+02 -5.14596100e+02 | -5.11744718e+01 -4.73701625e+02 -5.14596100e+02 112 -1.24960181e+03 1.45019299e+02 -1.33686751e+03 | -1.24960181e+03 1.45019299e+02 -1.33686751e+03 113 2.14045998e+02 -3.94636633e+02 4.61376396e+02 | 2.14045998e+02 -3.94636633e+02 4.61376396e+02 114 1.30839950e+03 -9.43708490e+01 1.26052860e+03 | 1.30839950e+03 -9.43708490e+01 1.26052860e+03 115 -2.21784115e+02 4.99094487e+01 1.63102915e+02 | -2.21784115e+02 4.99094487e+01 1.63102915e+02 116 -1.50256903e+02 4.50268188e+02 4.26348783e+02 | -1.50256903e+02 4.50268188e+02 4.26348783e+02 117 5.35353703e+01 -1.79450285e+02 3.54619150e+01 | 5.35353703e+01 -1.79450285e+02 3.54619150e+01 118 7.83218636e+01 -3.15184389e+01 1.13249696e+01 | 7.83218636e+01 -3.15184389e+01 1.13249696e+01 119 3.18898536e+01 -1.10572720e+01 1.90699103e+01 | 3.18898536e+01 -1.10572720e+01 1.90699103e+01 120 4.35574972e+02 8.02964892e+01 -4.57216362e+02 | 4.35574972e+02 8.02964892e+01 -4.57216362e+02 121 9.77793537e+01 -2.27189965e+02 -7.50459969e+01 | 9.77793537e+01 -2.27189965e+02 -7.50459969e+01 122 7.47955954e+01 2.05737680e+02 4.06065357e+01 | 7.47955954e+01 2.05737680e+02 4.06065357e+01 123 -1.29542406e+02 -1.31070056e+02 9.22787051e+01 | -1.29542406e+02 -1.31070056e+02 9.22787051e+01 124 -1.21616716e+02 5.23756554e+01 -5.55116616e+00 | -1.21616716e+02 5.23756554e+01 -5.55116616e+00 125 6.64293329e+01 -2.33614185e+02 2.25162988e+02 | 6.64293329e+01 -2.33614185e+02 2.25162988e+02 126 -3.96877724e+02 9.91294037e+00 5.39851974e+02 | -3.96877724e+02 9.91294037e+00 5.39851974e+02 127 -2.71860737e+01 1.39585298e+01 7.04208149e+01 | -2.71860737e+01 1.39585298e+01 7.04208149e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = TFT (Configuration in file "config-CoCrFeMnNi-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)) = 5926.5158266189055 2^p V(r_1,...,r_N) = 5926.5158266188755 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 -1.74177107e+02 -2.97632392e+02 -1.75033204e+02 | -1.74177107e+02 -2.97632392e+02 -1.75033204e+02 1 -6.16377722e+01 2.01208978e+03 -1.77865152e+03 | -6.16377722e+01 2.01208978e+03 -1.77865152e+03 2 2.60083866e+02 -2.01090085e+03 1.72806650e+03 | 2.60083866e+02 -2.01090085e+03 1.72806650e+03 3 1.77430903e+02 3.52489820e+02 -2.89091551e+02 | 1.77430903e+02 3.52489820e+02 -2.89091551e+02 4 -2.07613010e+01 -5.54085094e+01 1.94421106e+01 | -2.07613010e+01 -5.54085094e+01 1.94421106e+01 5 -3.48837204e+02 -2.06670789e+02 4.88779648e+02 | -3.48837204e+02 -2.06670789e+02 4.88779648e+02 6 -8.52565598e+01 -9.14699552e+01 -2.62841071e+00 | -8.52565598e+01 -9.14699552e+01 -2.62841071e+00 7 1.08933157e+02 -1.72835764e+02 9.07023779e+01 | 1.08933157e+02 -1.72835764e+02 9.07023779e+01 8 2.13008807e+02 9.55259468e+01 1.20436064e+02 | 2.13008807e+02 9.55259468e+01 1.20436064e+02 9 -8.35662225e+01 1.13083243e+02 -1.04645457e+01 | -8.35662225e+01 1.13083243e+02 -1.04645457e+01 10 7.17252713e+02 -5.99528425e+02 -4.00357788e+02 | 7.17252713e+02 -5.99528425e+02 -4.00357788e+02 11 -7.17330243e+02 7.14246165e+02 -3.11323725e+02 | -7.17330243e+02 7.14246165e+02 -3.11323725e+02 12 -2.07350257e+02 -4.39735140e+02 -4.93356766e+02 | -2.07350257e+02 -4.39735140e+02 -4.93356766e+02 13 3.17686184e+02 7.48638377e+01 -3.15423256e+02 | 3.17686184e+02 7.48638377e+01 -3.15423256e+02 14 2.16326594e+02 -4.51686692e+02 -1.74142251e+02 | 2.16326594e+02 -4.51686692e+02 -1.74142251e+02 15 -4.09989136e+02 5.73320106e+02 1.42424974e+02 | -4.09989136e+02 5.73320106e+02 1.42424974e+02 16 8.56176236e+01 -2.38062804e+02 1.84836658e+02 | 8.56176236e+01 -2.38062804e+02 1.84836658e+02 17 -1.54693374e+02 1.67387782e+02 8.02976942e+01 | -1.54693374e+02 1.67387782e+02 8.02976942e+01 18 -1.14255501e+02 -7.41845307e+01 4.05510653e+01 | -1.14255501e+02 -7.41845307e+01 4.05510653e+01 19 4.07801459e+02 4.77156290e+01 -3.24301429e+02 | 4.07801459e+02 4.77156290e+01 -3.24301429e+02 20 1.23368913e+02 -2.34225420e+02 -1.06019142e+02 | 1.23368913e+02 -2.34225420e+02 -1.06019142e+02 21 -2.09802291e+02 1.66286047e+02 2.14653597e+02 | -2.09802291e+02 1.66286047e+02 2.14653597e+02 22 -7.89840440e+01 -2.07758399e+02 4.44795480e+01 | -7.89840440e+01 -2.07758399e+02 4.44795480e+01 23 5.01816491e+01 1.82801303e+02 5.99799295e+01 | 5.01816491e+01 1.82801303e+02 5.99799295e+01 24 -3.51054519e+02 -1.13263243e+02 4.79808836e+02 | -3.51054519e+02 -1.13263243e+02 4.79808836e+02 25 -5.02043896e+01 1.55481362e+02 9.95779533e+00 | -5.02043896e+01 1.55481362e+02 9.95779533e+00 26 -1.36241948e+01 -3.54991463e+01 1.06566082e+01 | -1.36241948e+01 -3.54991463e+01 1.06566082e+01 27 1.50165544e+01 3.99764737e+01 -1.48964478e+01 | 1.50165544e+01 3.99764737e+01 -1.48964478e+01 28 3.28456621e+02 -1.10686854e+02 2.46330234e+02 | 3.28456621e+02 -1.10686854e+02 2.46330234e+02 29 1.72623232e+02 3.67203829e+02 7.98659030e+02 | 1.72623232e+02 3.67203829e+02 7.98659030e+02 30 -1.66187590e+02 2.19725555e+02 -3.16844408e+02 | -1.66187590e+02 2.19725555e+02 -3.16844408e+02 31 5.39234330e+01 5.73520356e+01 -4.75282332e+01 | 5.39234330e+01 5.73520356e+01 -4.75282332e+01 32 -1.74177107e+02 -2.97632392e+02 -1.75033204e+02 | -1.74177107e+02 -2.97632392e+02 -1.75033204e+02 33 -6.16377722e+01 2.01208978e+03 -1.77865152e+03 | -6.16377722e+01 2.01208978e+03 -1.77865152e+03 34 2.60083866e+02 -2.01090085e+03 1.72806650e+03 | 2.60083866e+02 -2.01090085e+03 1.72806650e+03 35 1.77430903e+02 3.52489820e+02 -2.89091551e+02 | 1.77430903e+02 3.52489820e+02 -2.89091551e+02 36 -2.07613010e+01 -5.54085094e+01 1.94421106e+01 | -2.07613010e+01 -5.54085094e+01 1.94421106e+01 37 -3.48837204e+02 -2.06670789e+02 4.88779648e+02 | -3.48837204e+02 -2.06670789e+02 4.88779648e+02 38 -8.52565598e+01 -9.14699552e+01 -2.62841071e+00 | -8.52565598e+01 -9.14699552e+01 -2.62841071e+00 39 1.08933157e+02 -1.72835764e+02 9.07023779e+01 | 1.08933157e+02 -1.72835764e+02 9.07023779e+01 40 2.13008807e+02 9.55259468e+01 1.20436064e+02 | 2.13008807e+02 9.55259468e+01 1.20436064e+02 41 -8.35662225e+01 1.13083243e+02 -1.04645457e+01 | -8.35662225e+01 1.13083243e+02 -1.04645457e+01 42 7.17252713e+02 -5.99528425e+02 -4.00357788e+02 | 7.17252713e+02 -5.99528425e+02 -4.00357788e+02 43 -7.17330243e+02 7.14246165e+02 -3.11323725e+02 | -7.17330243e+02 7.14246165e+02 -3.11323725e+02 44 -2.07350257e+02 -4.39735140e+02 -4.93356766e+02 | -2.07350257e+02 -4.39735140e+02 -4.93356766e+02 45 3.17686184e+02 7.48638377e+01 -3.15423256e+02 | 3.17686184e+02 7.48638377e+01 -3.15423256e+02 46 2.16326594e+02 -4.51686692e+02 -1.74142251e+02 | 2.16326594e+02 -4.51686692e+02 -1.74142251e+02 47 -4.09989136e+02 5.73320106e+02 1.42424974e+02 | -4.09989136e+02 5.73320106e+02 1.42424974e+02 48 8.56176236e+01 -2.38062804e+02 1.84836658e+02 | 8.56176236e+01 -2.38062804e+02 1.84836658e+02 49 -1.54693374e+02 1.67387782e+02 8.02976942e+01 | -1.54693374e+02 1.67387782e+02 8.02976942e+01 50 -1.14255501e+02 -7.41845307e+01 4.05510653e+01 | -1.14255501e+02 -7.41845307e+01 4.05510653e+01 51 4.07801459e+02 4.77156290e+01 -3.24301429e+02 | 4.07801459e+02 4.77156290e+01 -3.24301429e+02 52 1.23368913e+02 -2.34225420e+02 -1.06019142e+02 | 1.23368913e+02 -2.34225420e+02 -1.06019142e+02 53 -2.09802291e+02 1.66286047e+02 2.14653597e+02 | -2.09802291e+02 1.66286047e+02 2.14653597e+02 54 -7.89840440e+01 -2.07758399e+02 4.44795480e+01 | -7.89840440e+01 -2.07758399e+02 4.44795480e+01 55 5.01816491e+01 1.82801303e+02 5.99799295e+01 | 5.01816491e+01 1.82801303e+02 5.99799295e+01 56 -3.51054519e+02 -1.13263243e+02 4.79808836e+02 | -3.51054519e+02 -1.13263243e+02 4.79808836e+02 57 -5.02043896e+01 1.55481362e+02 9.95779533e+00 | -5.02043896e+01 1.55481362e+02 9.95779533e+00 58 -1.36241948e+01 -3.54991463e+01 1.06566082e+01 | -1.36241948e+01 -3.54991463e+01 1.06566082e+01 59 1.50165544e+01 3.99764737e+01 -1.48964478e+01 | 1.50165544e+01 3.99764737e+01 -1.48964478e+01 60 3.28456621e+02 -1.10686854e+02 2.46330234e+02 | 3.28456621e+02 -1.10686854e+02 2.46330234e+02 61 1.72623232e+02 3.67203829e+02 7.98659030e+02 | 1.72623232e+02 3.67203829e+02 7.98659030e+02 62 -1.66187590e+02 2.19725555e+02 -3.16844408e+02 | -1.66187590e+02 2.19725555e+02 -3.16844408e+02 63 5.39234330e+01 5.73520356e+01 -4.75282332e+01 | 5.39234330e+01 5.73520356e+01 -4.75282332e+01 64 -1.74177107e+02 -2.97632392e+02 -1.75033204e+02 | -1.74177107e+02 -2.97632392e+02 -1.75033204e+02 65 -6.16377722e+01 2.01208978e+03 -1.77865152e+03 | -6.16377722e+01 2.01208978e+03 -1.77865152e+03 66 2.60083866e+02 -2.01090085e+03 1.72806650e+03 | 2.60083866e+02 -2.01090085e+03 1.72806650e+03 67 1.77430903e+02 3.52489820e+02 -2.89091551e+02 | 1.77430903e+02 3.52489820e+02 -2.89091551e+02 68 -2.07613010e+01 -5.54085094e+01 1.94421106e+01 | -2.07613010e+01 -5.54085094e+01 1.94421106e+01 69 -3.48837204e+02 -2.06670789e+02 4.88779648e+02 | -3.48837204e+02 -2.06670789e+02 4.88779648e+02 70 -8.52565598e+01 -9.14699552e+01 -2.62841071e+00 | -8.52565598e+01 -9.14699552e+01 -2.62841071e+00 71 1.08933157e+02 -1.72835764e+02 9.07023779e+01 | 1.08933157e+02 -1.72835764e+02 9.07023779e+01 72 2.13008807e+02 9.55259468e+01 1.20436064e+02 | 2.13008807e+02 9.55259468e+01 1.20436064e+02 73 -8.35662225e+01 1.13083243e+02 -1.04645457e+01 | -8.35662225e+01 1.13083243e+02 -1.04645457e+01 74 7.17252713e+02 -5.99528425e+02 -4.00357788e+02 | 7.17252713e+02 -5.99528425e+02 -4.00357788e+02 75 -7.17330243e+02 7.14246165e+02 -3.11323725e+02 | -7.17330243e+02 7.14246165e+02 -3.11323725e+02 76 -2.07350257e+02 -4.39735140e+02 -4.93356766e+02 | -2.07350257e+02 -4.39735140e+02 -4.93356766e+02 77 3.17686184e+02 7.48638377e+01 -3.15423256e+02 | 3.17686184e+02 7.48638377e+01 -3.15423256e+02 78 2.16326594e+02 -4.51686692e+02 -1.74142251e+02 | 2.16326594e+02 -4.51686692e+02 -1.74142251e+02 79 -4.09989136e+02 5.73320106e+02 1.42424974e+02 | -4.09989136e+02 5.73320106e+02 1.42424974e+02 80 8.56176236e+01 -2.38062804e+02 1.84836658e+02 | 8.56176236e+01 -2.38062804e+02 1.84836658e+02 81 -1.54693374e+02 1.67387782e+02 8.02976942e+01 | -1.54693374e+02 1.67387782e+02 8.02976942e+01 82 -1.14255501e+02 -7.41845307e+01 4.05510653e+01 | -1.14255501e+02 -7.41845307e+01 4.05510653e+01 83 4.07801459e+02 4.77156290e+01 -3.24301429e+02 | 4.07801459e+02 4.77156290e+01 -3.24301429e+02 84 1.23368913e+02 -2.34225420e+02 -1.06019142e+02 | 1.23368913e+02 -2.34225420e+02 -1.06019142e+02 85 -2.09802291e+02 1.66286047e+02 2.14653597e+02 | -2.09802291e+02 1.66286047e+02 2.14653597e+02 86 -7.89840440e+01 -2.07758399e+02 4.44795480e+01 | -7.89840440e+01 -2.07758399e+02 4.44795480e+01 87 5.01816491e+01 1.82801303e+02 5.99799295e+01 | 5.01816491e+01 1.82801303e+02 5.99799295e+01 88 -3.51054519e+02 -1.13263243e+02 4.79808836e+02 | -3.51054519e+02 -1.13263243e+02 4.79808836e+02 89 -5.02043896e+01 1.55481362e+02 9.95779533e+00 | -5.02043896e+01 1.55481362e+02 9.95779533e+00 90 -1.36241948e+01 -3.54991463e+01 1.06566082e+01 | -1.36241948e+01 -3.54991463e+01 1.06566082e+01 91 1.50165544e+01 3.99764737e+01 -1.48964478e+01 | 1.50165544e+01 3.99764737e+01 -1.48964478e+01 92 3.28456621e+02 -1.10686854e+02 2.46330234e+02 | 3.28456621e+02 -1.10686854e+02 2.46330234e+02 93 1.72623232e+02 3.67203829e+02 7.98659030e+02 | 1.72623232e+02 3.67203829e+02 7.98659030e+02 94 -1.66187590e+02 2.19725555e+02 -3.16844408e+02 | -1.66187590e+02 2.19725555e+02 -3.16844408e+02 95 5.39234330e+01 5.73520356e+01 -4.75282332e+01 | 5.39234330e+01 5.73520356e+01 -4.75282332e+01 96 -1.74177107e+02 -2.97632392e+02 -1.75033204e+02 | -1.74177107e+02 -2.97632392e+02 -1.75033204e+02 97 -6.16377722e+01 2.01208978e+03 -1.77865152e+03 | -6.16377722e+01 2.01208978e+03 -1.77865152e+03 98 2.60083866e+02 -2.01090085e+03 1.72806650e+03 | 2.60083866e+02 -2.01090085e+03 1.72806650e+03 99 1.77430903e+02 3.52489820e+02 -2.89091551e+02 | 1.77430903e+02 3.52489820e+02 -2.89091551e+02 100 -2.07613010e+01 -5.54085094e+01 1.94421106e+01 | -2.07613010e+01 -5.54085094e+01 1.94421106e+01 101 -3.48837204e+02 -2.06670789e+02 4.88779648e+02 | -3.48837204e+02 -2.06670789e+02 4.88779648e+02 102 -8.52565598e+01 -9.14699552e+01 -2.62841071e+00 | -8.52565598e+01 -9.14699552e+01 -2.62841071e+00 103 1.08933157e+02 -1.72835764e+02 9.07023779e+01 | 1.08933157e+02 -1.72835764e+02 9.07023779e+01 104 2.13008807e+02 9.55259468e+01 1.20436064e+02 | 2.13008807e+02 9.55259468e+01 1.20436064e+02 105 -8.35662225e+01 1.13083243e+02 -1.04645457e+01 | -8.35662225e+01 1.13083243e+02 -1.04645457e+01 106 7.17252713e+02 -5.99528425e+02 -4.00357788e+02 | 7.17252713e+02 -5.99528425e+02 -4.00357788e+02 107 -7.17330243e+02 7.14246165e+02 -3.11323725e+02 | -7.17330243e+02 7.14246165e+02 -3.11323725e+02 108 -2.07350257e+02 -4.39735140e+02 -4.93356766e+02 | -2.07350257e+02 -4.39735140e+02 -4.93356766e+02 109 3.17686184e+02 7.48638377e+01 -3.15423256e+02 | 3.17686184e+02 7.48638377e+01 -3.15423256e+02 110 2.16326594e+02 -4.51686692e+02 -1.74142251e+02 | 2.16326594e+02 -4.51686692e+02 -1.74142251e+02 111 -4.09989136e+02 5.73320106e+02 1.42424974e+02 | -4.09989136e+02 5.73320106e+02 1.42424974e+02 112 8.56176236e+01 -2.38062804e+02 1.84836658e+02 | 8.56176236e+01 -2.38062804e+02 1.84836658e+02 113 -1.54693374e+02 1.67387782e+02 8.02976942e+01 | -1.54693374e+02 1.67387782e+02 8.02976942e+01 114 -1.14255501e+02 -7.41845307e+01 4.05510653e+01 | -1.14255501e+02 -7.41845307e+01 4.05510653e+01 115 4.07801459e+02 4.77156290e+01 -3.24301429e+02 | 4.07801459e+02 4.77156290e+01 -3.24301429e+02 116 1.23368913e+02 -2.34225420e+02 -1.06019142e+02 | 1.23368913e+02 -2.34225420e+02 -1.06019142e+02 117 -2.09802291e+02 1.66286047e+02 2.14653597e+02 | -2.09802291e+02 1.66286047e+02 2.14653597e+02 118 -7.89840440e+01 -2.07758399e+02 4.44795480e+01 | -7.89840440e+01 -2.07758399e+02 4.44795480e+01 119 5.01816491e+01 1.82801303e+02 5.99799295e+01 | 5.01816491e+01 1.82801303e+02 5.99799295e+01 120 -3.51054519e+02 -1.13263243e+02 4.79808836e+02 | -3.51054519e+02 -1.13263243e+02 4.79808836e+02 121 -5.02043896e+01 1.55481362e+02 9.95779533e+00 | -5.02043896e+01 1.55481362e+02 9.95779533e+00 122 -1.36241948e+01 -3.54991463e+01 1.06566082e+01 | -1.36241948e+01 -3.54991463e+01 1.06566082e+01 123 1.50165544e+01 3.99764737e+01 -1.48964478e+01 | 1.50165544e+01 3.99764737e+01 -1.48964478e+01 124 3.28456621e+02 -1.10686854e+02 2.46330234e+02 | 3.28456621e+02 -1.10686854e+02 2.46330234e+02 125 1.72623232e+02 3.67203829e+02 7.98659030e+02 | 1.72623232e+02 3.67203829e+02 7.98659030e+02 126 -1.66187590e+02 2.19725555e+02 -3.16844408e+02 | -1.66187590e+02 2.19725555e+02 -3.16844408e+02 127 5.39234330e+01 5.73520356e+01 -4.75282332e+01 | 5.39234330e+01 5.73520356e+01 -4.75282332e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = TFF (Configuration in file "config-CoCrFeMnNi-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)) = 2578.966656940414 2^p V(r_1,...,r_N) = 2578.96665694042 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 -3.31197820e+01 -4.60276337e+02 -6.31752160e+02 | -3.31197820e+01 -4.60276337e+02 -6.31752160e+02 1 -5.17215190e+01 -2.34571671e+02 -3.33156874e+02 | -5.17215190e+01 -2.34571671e+02 -3.33156874e+02 2 9.15383126e+02 -7.08662652e+02 1.19177545e+02 | 9.15383126e+02 -7.08662652e+02 1.19177545e+02 3 -8.81034285e+02 9.58601720e+02 5.38508495e+02 | -8.81034285e+02 9.58601720e+02 5.38508495e+02 4 -9.07089561e+01 -1.22275903e+02 -1.15168034e+02 | -9.07089561e+01 -1.22275903e+02 -1.15168034e+02 5 1.20172803e+01 9.22795782e+01 -1.92412290e+02 | 1.20172803e+01 9.22795782e+01 -1.92412290e+02 6 8.66257978e+01 -1.37007227e+02 7.75641592e+01 | 8.66257978e+01 -1.37007227e+02 7.75641592e+01 7 -1.07126202e+02 -1.58394976e+02 7.31638845e+01 | -1.07126202e+02 -1.58394976e+02 7.31638845e+01 8 -1.26999326e+02 -2.45979064e+02 -1.06169324e+02 | -1.26999326e+02 -2.45979064e+02 -1.06169324e+02 9 2.27396619e+02 1.77892913e+02 -3.57327971e+00 | 2.27396619e+02 1.77892913e+02 -3.57327971e+00 10 7.45800136e+01 2.97612872e+02 2.80402822e+02 | 7.45800136e+01 2.97612872e+02 2.80402822e+02 11 3.87541311e+01 6.35847031e+01 -1.68021872e+01 | 3.87541311e+01 6.35847031e+01 -1.68021872e+01 12 8.95349262e+01 2.37851463e+02 -1.15356644e+02 | 8.95349262e+01 2.37851463e+02 -1.15356644e+02 13 -1.20507784e+02 7.90358534e+01 -4.41847504e+01 | -1.20507784e+02 7.90358534e+01 -4.41847504e+01 14 3.49474267e+02 4.31937587e+02 -4.97331136e+02 | 3.49474267e+02 4.31937587e+02 -4.97331136e+02 15 -1.87292979e+01 2.84099272e+01 -6.81929553e+00 | -1.87292979e+01 2.84099272e+01 -6.81929553e+00 16 1.01457180e+01 -8.63005249e+01 -1.72797582e+02 | 1.01457180e+01 -8.63005249e+01 -1.72797582e+02 17 1.11213889e+03 -1.00274639e+03 -4.60070998e+02 | 1.11213889e+03 -1.00274639e+03 -4.60070998e+02 18 2.42043467e+02 -2.07992648e+02 1.11090843e+01 | 2.42043467e+02 -2.07992648e+02 1.11090843e+01 19 -3.03060724e+02 9.87097824e+01 3.62301828e+02 | -3.03060724e+02 9.87097824e+01 3.62301828e+02 20 -1.15389191e+02 -8.12842662e+01 5.83456986e+01 | -1.15389191e+02 -8.12842662e+01 5.83456986e+01 21 2.33918439e+02 -4.64560600e+02 4.00762571e+02 | 2.33918439e+02 -4.64560600e+02 4.00762571e+02 22 -7.82281530e+01 -2.35966769e+01 8.51646002e+01 | -7.82281530e+01 -2.35966769e+01 8.51646002e+01 23 -2.95334249e+01 3.39649408e+01 1.92102790e+01 | -2.95334249e+01 3.39649408e+01 1.92102790e+01 24 -1.21249767e+03 5.90706219e+02 -4.17324839e+02 | -1.21249767e+03 5.90706219e+02 -4.17324839e+02 25 2.61360902e+02 4.38324009e+01 -3.18494552e+02 | 2.61360902e+02 4.38324009e+01 -3.18494552e+02 26 3.29125956e+02 4.14997742e+02 7.11918499e+02 | 3.29125956e+02 4.14997742e+02 7.11918499e+02 27 -2.74864971e+02 1.34351558e+02 2.91716861e+02 | -2.74864971e+02 1.34351558e+02 2.91716861e+02 28 -4.94179324e+02 2.20933362e+02 2.72020542e+02 | -4.94179324e+02 2.20933362e+02 2.72020542e+02 29 1.42454121e+01 1.92312694e+02 -9.54574188e+01 | 1.42454121e+01 1.92312694e+02 -9.54574188e+01 30 -4.29298680e+01 -1.85613975e+02 2.05431301e+02 | -4.29298680e+01 -1.85613975e+02 2.05431301e+02 31 -1.61144734e+01 2.22475975e+01 2.00731922e+01 | -1.61144734e+01 2.22475975e+01 2.00731922e+01 32 -3.31197820e+01 -4.60276337e+02 -6.31752160e+02 | -3.31197820e+01 -4.60276337e+02 -6.31752160e+02 33 -5.17215190e+01 -2.34571671e+02 -3.33156874e+02 | -5.17215190e+01 -2.34571671e+02 -3.33156874e+02 34 9.15383126e+02 -7.08662652e+02 1.19177545e+02 | 9.15383126e+02 -7.08662652e+02 1.19177545e+02 35 -8.81034285e+02 9.58601720e+02 5.38508495e+02 | -8.81034285e+02 9.58601720e+02 5.38508495e+02 36 -9.07089561e+01 -1.22275903e+02 -1.15168034e+02 | -9.07089561e+01 -1.22275903e+02 -1.15168034e+02 37 1.20172803e+01 9.22795782e+01 -1.92412290e+02 | 1.20172803e+01 9.22795782e+01 -1.92412290e+02 38 8.66257978e+01 -1.37007227e+02 7.75641592e+01 | 8.66257978e+01 -1.37007227e+02 7.75641592e+01 39 -1.07126202e+02 -1.58394976e+02 7.31638845e+01 | -1.07126202e+02 -1.58394976e+02 7.31638845e+01 40 -1.26999326e+02 -2.45979064e+02 -1.06169324e+02 | -1.26999326e+02 -2.45979064e+02 -1.06169324e+02 41 2.27396619e+02 1.77892913e+02 -3.57327971e+00 | 2.27396619e+02 1.77892913e+02 -3.57327971e+00 42 7.45800136e+01 2.97612872e+02 2.80402822e+02 | 7.45800136e+01 2.97612872e+02 2.80402822e+02 43 3.87541311e+01 6.35847031e+01 -1.68021872e+01 | 3.87541311e+01 6.35847031e+01 -1.68021872e+01 44 8.95349262e+01 2.37851463e+02 -1.15356644e+02 | 8.95349262e+01 2.37851463e+02 -1.15356644e+02 45 -1.20507784e+02 7.90358534e+01 -4.41847504e+01 | -1.20507784e+02 7.90358534e+01 -4.41847504e+01 46 3.49474267e+02 4.31937587e+02 -4.97331136e+02 | 3.49474267e+02 4.31937587e+02 -4.97331136e+02 47 -1.87292979e+01 2.84099272e+01 -6.81929553e+00 | -1.87292979e+01 2.84099272e+01 -6.81929553e+00 48 1.01457180e+01 -8.63005249e+01 -1.72797582e+02 | 1.01457180e+01 -8.63005249e+01 -1.72797582e+02 49 1.11213889e+03 -1.00274639e+03 -4.60070998e+02 | 1.11213889e+03 -1.00274639e+03 -4.60070998e+02 50 2.42043467e+02 -2.07992648e+02 1.11090843e+01 | 2.42043467e+02 -2.07992648e+02 1.11090843e+01 51 -3.03060724e+02 9.87097824e+01 3.62301828e+02 | -3.03060724e+02 9.87097824e+01 3.62301828e+02 52 -1.15389191e+02 -8.12842662e+01 5.83456986e+01 | -1.15389191e+02 -8.12842662e+01 5.83456986e+01 53 2.33918439e+02 -4.64560600e+02 4.00762571e+02 | 2.33918439e+02 -4.64560600e+02 4.00762571e+02 54 -7.82281530e+01 -2.35966769e+01 8.51646002e+01 | -7.82281530e+01 -2.35966769e+01 8.51646002e+01 55 -2.95334249e+01 3.39649408e+01 1.92102790e+01 | -2.95334249e+01 3.39649408e+01 1.92102790e+01 56 -1.21249767e+03 5.90706219e+02 -4.17324839e+02 | -1.21249767e+03 5.90706219e+02 -4.17324839e+02 57 2.61360902e+02 4.38324009e+01 -3.18494552e+02 | 2.61360902e+02 4.38324009e+01 -3.18494552e+02 58 3.29125956e+02 4.14997742e+02 7.11918499e+02 | 3.29125956e+02 4.14997742e+02 7.11918499e+02 59 -2.74864971e+02 1.34351558e+02 2.91716861e+02 | -2.74864971e+02 1.34351558e+02 2.91716861e+02 60 -4.94179324e+02 2.20933362e+02 2.72020542e+02 | -4.94179324e+02 2.20933362e+02 2.72020542e+02 61 1.42454121e+01 1.92312694e+02 -9.54574188e+01 | 1.42454121e+01 1.92312694e+02 -9.54574188e+01 62 -4.29298680e+01 -1.85613975e+02 2.05431301e+02 | -4.29298680e+01 -1.85613975e+02 2.05431301e+02 63 -1.61144734e+01 2.22475975e+01 2.00731922e+01 | -1.61144734e+01 2.22475975e+01 2.00731922e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = FTT (Configuration in file "config-CoCrFeMnNi-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)) = 8496.559359104696 2^p V(r_1,...,r_N) = 8496.559359104716 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.48862860e+01 1.12187307e+02 -9.31379826e+01 | -5.48862860e+01 1.12187307e+02 -9.31379826e+01 1 6.88478789e+01 -1.60507827e+02 -1.59043520e+02 | 6.88478789e+01 -1.60507827e+02 -1.59043520e+02 2 8.63084904e+02 -1.46209651e+03 -3.49255460e+02 | 8.63084904e+02 -1.46209651e+03 -3.49255460e+02 3 -1.18230177e+03 1.12173926e+03 -2.18329859e+02 | -1.18230177e+03 1.12173926e+03 -2.18329859e+02 4 -2.59294143e+02 -2.01565306e+02 -7.06560418e+02 | -2.59294143e+02 -2.01565306e+02 -7.06560418e+02 5 -3.74471785e+01 -4.79160763e+02 -5.99952280e+02 | -3.74471785e+01 -4.79160763e+02 -5.99952280e+02 6 1.04772445e+03 4.85763382e+02 -5.77876468e+00 | 1.04772445e+03 4.85763382e+02 -5.77876468e+00 7 3.09612314e+02 2.54223370e+02 2.10940470e+02 | 3.09612314e+02 2.54223370e+02 2.10940470e+02 8 -5.31097406e+02 -3.62905930e+02 1.70683895e+02 | -5.31097406e+02 -3.62905930e+02 1.70683895e+02 9 4.45545395e+02 4.73555289e+02 1.01194941e+02 | 4.45545395e+02 4.73555289e+02 1.01194941e+02 10 -6.15924957e+01 2.94543819e+02 8.52725091e+01 | -6.15924957e+01 2.94543819e+02 8.52725091e+01 11 -1.29256076e+02 3.97585841e-01 2.30744440e+02 | -1.29256076e+02 3.97585841e-01 2.30744440e+02 12 2.73066559e+02 7.14667388e+01 4.24474127e+01 | 2.73066559e+02 7.14667388e+01 4.24474127e+01 13 7.43082272e+01 -1.04401107e+01 5.50504469e+01 | 7.43082272e+01 -1.04401107e+01 5.50504469e+01 14 8.77035105e+01 4.66211098e+02 6.12721449e+02 | 8.77035105e+01 4.66211098e+02 6.12721449e+02 15 -6.89577820e+02 -1.05162406e+03 -5.45679086e+02 | -6.89577820e+02 -1.05162406e+03 -5.45679086e+02 16 -6.46403442e+02 -7.38037354e+02 1.78174821e+02 | -6.46403442e+02 -7.38037354e+02 1.78174821e+02 17 4.23679093e+02 8.71206702e+02 5.63847619e+02 | 4.23679093e+02 8.71206702e+02 5.63847619e+02 18 3.88488713e+01 3.44446708e+01 8.95967243e+01 | 3.88488713e+01 3.44446708e+01 8.95967243e+01 19 -9.40764484e+01 -2.18692214e+01 3.54047498e+01 | -9.40764484e+01 -2.18692214e+01 3.54047498e+01 20 -4.91103538e+02 7.58511315e+02 6.49181094e+02 | -4.91103538e+02 7.58511315e+02 6.49181094e+02 21 1.05987625e+02 1.72911196e+02 -2.96244916e+02 | 1.05987625e+02 1.72911196e+02 -2.96244916e+02 22 1.25705800e+01 -2.10121213e+02 2.71728175e+02 | 1.25705800e+01 -2.10121213e+02 2.71728175e+02 23 -7.21833256e+02 -1.21253715e+03 1.10537505e+03 | -7.21833256e+02 -1.21253715e+03 1.10537505e+03 24 -3.74363705e+02 -5.86237799e+02 -2.83999369e+02 | -3.74363705e+02 -5.86237799e+02 -2.83999369e+02 25 9.19324498e+02 2.40095484e+02 -7.00673051e+02 | 9.19324498e+02 2.40095484e+02 -7.00673051e+02 26 2.96863527e+02 -2.94129485e+02 -3.86506875e+02 | 2.96863527e+02 -2.94129485e+02 -3.86506875e+02 27 -7.70760221e+02 4.93126670e+02 7.90646632e+02 | -7.70760221e+02 4.93126670e+02 7.90646632e+02 28 -3.66999598e+02 9.52729696e+02 -2.01134136e+03 | -3.66999598e+02 9.52729696e+02 -2.01134136e+03 29 5.25533165e+02 -3.45084907e+02 2.98521323e+02 | 5.25533165e+02 -3.45084907e+02 2.98521323e+02 30 1.01719162e+03 3.36524462e+02 9.23788685e+02 | 1.01719162e+03 3.36524462e+02 9.23788685e+02 31 -9.88988333e+01 -3.32041066e+00 -5.88174970e+01 | -9.88988333e+01 -3.32041066e+00 -5.88174970e+01 32 -5.48862860e+01 1.12187307e+02 -9.31379826e+01 | -5.48862860e+01 1.12187307e+02 -9.31379826e+01 33 6.88478789e+01 -1.60507827e+02 -1.59043520e+02 | 6.88478789e+01 -1.60507827e+02 -1.59043520e+02 34 8.63084904e+02 -1.46209651e+03 -3.49255460e+02 | 8.63084904e+02 -1.46209651e+03 -3.49255460e+02 35 -1.18230177e+03 1.12173926e+03 -2.18329859e+02 | -1.18230177e+03 1.12173926e+03 -2.18329859e+02 36 -2.59294143e+02 -2.01565306e+02 -7.06560418e+02 | -2.59294143e+02 -2.01565306e+02 -7.06560418e+02 37 -3.74471785e+01 -4.79160763e+02 -5.99952280e+02 | -3.74471785e+01 -4.79160763e+02 -5.99952280e+02 38 1.04772445e+03 4.85763382e+02 -5.77876468e+00 | 1.04772445e+03 4.85763382e+02 -5.77876468e+00 39 3.09612314e+02 2.54223370e+02 2.10940470e+02 | 3.09612314e+02 2.54223370e+02 2.10940470e+02 40 -5.31097406e+02 -3.62905930e+02 1.70683895e+02 | -5.31097406e+02 -3.62905930e+02 1.70683895e+02 41 4.45545395e+02 4.73555289e+02 1.01194941e+02 | 4.45545395e+02 4.73555289e+02 1.01194941e+02 42 -6.15924957e+01 2.94543819e+02 8.52725091e+01 | -6.15924957e+01 2.94543819e+02 8.52725091e+01 43 -1.29256076e+02 3.97585841e-01 2.30744440e+02 | -1.29256076e+02 3.97585841e-01 2.30744440e+02 44 2.73066559e+02 7.14667388e+01 4.24474127e+01 | 2.73066559e+02 7.14667388e+01 4.24474127e+01 45 7.43082272e+01 -1.04401107e+01 5.50504469e+01 | 7.43082272e+01 -1.04401107e+01 5.50504469e+01 46 8.77035105e+01 4.66211098e+02 6.12721449e+02 | 8.77035105e+01 4.66211098e+02 6.12721449e+02 47 -6.89577820e+02 -1.05162406e+03 -5.45679086e+02 | -6.89577820e+02 -1.05162406e+03 -5.45679086e+02 48 -6.46403442e+02 -7.38037354e+02 1.78174821e+02 | -6.46403442e+02 -7.38037354e+02 1.78174821e+02 49 4.23679093e+02 8.71206702e+02 5.63847619e+02 | 4.23679093e+02 8.71206702e+02 5.63847619e+02 50 3.88488713e+01 3.44446708e+01 8.95967243e+01 | 3.88488713e+01 3.44446708e+01 8.95967243e+01 51 -9.40764484e+01 -2.18692214e+01 3.54047498e+01 | -9.40764484e+01 -2.18692214e+01 3.54047498e+01 52 -4.91103538e+02 7.58511315e+02 6.49181094e+02 | -4.91103538e+02 7.58511315e+02 6.49181094e+02 53 1.05987625e+02 1.72911196e+02 -2.96244916e+02 | 1.05987625e+02 1.72911196e+02 -2.96244916e+02 54 1.25705800e+01 -2.10121213e+02 2.71728175e+02 | 1.25705800e+01 -2.10121213e+02 2.71728175e+02 55 -7.21833256e+02 -1.21253715e+03 1.10537505e+03 | -7.21833256e+02 -1.21253715e+03 1.10537505e+03 56 -3.74363705e+02 -5.86237799e+02 -2.83999369e+02 | -3.74363705e+02 -5.86237799e+02 -2.83999369e+02 57 9.19324498e+02 2.40095484e+02 -7.00673051e+02 | 9.19324498e+02 2.40095484e+02 -7.00673051e+02 58 2.96863527e+02 -2.94129485e+02 -3.86506875e+02 | 2.96863527e+02 -2.94129485e+02 -3.86506875e+02 59 -7.70760221e+02 4.93126670e+02 7.90646632e+02 | -7.70760221e+02 4.93126670e+02 7.90646632e+02 60 -3.66999598e+02 9.52729696e+02 -2.01134136e+03 | -3.66999598e+02 9.52729696e+02 -2.01134136e+03 61 5.25533165e+02 -3.45084907e+02 2.98521323e+02 | 5.25533165e+02 -3.45084907e+02 2.98521323e+02 62 1.01719162e+03 3.36524462e+02 9.23788685e+02 | 1.01719162e+03 3.36524462e+02 9.23788685e+02 63 -9.88988333e+01 -3.32041066e+00 -5.88174970e+01 | -9.88988333e+01 -3.32041066e+00 -5.88174970e+01 64 -5.48862860e+01 1.12187307e+02 -9.31379826e+01 | -5.48862860e+01 1.12187307e+02 -9.31379826e+01 65 6.88478789e+01 -1.60507827e+02 -1.59043520e+02 | 6.88478789e+01 -1.60507827e+02 -1.59043520e+02 66 8.63084904e+02 -1.46209651e+03 -3.49255460e+02 | 8.63084904e+02 -1.46209651e+03 -3.49255460e+02 67 -1.18230177e+03 1.12173926e+03 -2.18329859e+02 | -1.18230177e+03 1.12173926e+03 -2.18329859e+02 68 -2.59294143e+02 -2.01565306e+02 -7.06560418e+02 | -2.59294143e+02 -2.01565306e+02 -7.06560418e+02 69 -3.74471785e+01 -4.79160763e+02 -5.99952280e+02 | -3.74471785e+01 -4.79160763e+02 -5.99952280e+02 70 1.04772445e+03 4.85763382e+02 -5.77876468e+00 | 1.04772445e+03 4.85763382e+02 -5.77876468e+00 71 3.09612314e+02 2.54223370e+02 2.10940470e+02 | 3.09612314e+02 2.54223370e+02 2.10940470e+02 72 -5.31097406e+02 -3.62905930e+02 1.70683895e+02 | -5.31097406e+02 -3.62905930e+02 1.70683895e+02 73 4.45545395e+02 4.73555289e+02 1.01194941e+02 | 4.45545395e+02 4.73555289e+02 1.01194941e+02 74 -6.15924957e+01 2.94543819e+02 8.52725091e+01 | -6.15924957e+01 2.94543819e+02 8.52725091e+01 75 -1.29256076e+02 3.97585841e-01 2.30744440e+02 | -1.29256076e+02 3.97585841e-01 2.30744440e+02 76 2.73066559e+02 7.14667388e+01 4.24474127e+01 | 2.73066559e+02 7.14667388e+01 4.24474127e+01 77 7.43082272e+01 -1.04401107e+01 5.50504469e+01 | 7.43082272e+01 -1.04401107e+01 5.50504469e+01 78 8.77035105e+01 4.66211098e+02 6.12721449e+02 | 8.77035105e+01 4.66211098e+02 6.12721449e+02 79 -6.89577820e+02 -1.05162406e+03 -5.45679086e+02 | -6.89577820e+02 -1.05162406e+03 -5.45679086e+02 80 -6.46403442e+02 -7.38037354e+02 1.78174821e+02 | -6.46403442e+02 -7.38037354e+02 1.78174821e+02 81 4.23679093e+02 8.71206702e+02 5.63847619e+02 | 4.23679093e+02 8.71206702e+02 5.63847619e+02 82 3.88488713e+01 3.44446708e+01 8.95967243e+01 | 3.88488713e+01 3.44446708e+01 8.95967243e+01 83 -9.40764484e+01 -2.18692214e+01 3.54047498e+01 | -9.40764484e+01 -2.18692214e+01 3.54047498e+01 84 -4.91103538e+02 7.58511315e+02 6.49181094e+02 | -4.91103538e+02 7.58511315e+02 6.49181094e+02 85 1.05987625e+02 1.72911196e+02 -2.96244916e+02 | 1.05987625e+02 1.72911196e+02 -2.96244916e+02 86 1.25705800e+01 -2.10121213e+02 2.71728175e+02 | 1.25705800e+01 -2.10121213e+02 2.71728175e+02 87 -7.21833256e+02 -1.21253715e+03 1.10537505e+03 | -7.21833256e+02 -1.21253715e+03 1.10537505e+03 88 -3.74363705e+02 -5.86237799e+02 -2.83999369e+02 | -3.74363705e+02 -5.86237799e+02 -2.83999369e+02 89 9.19324498e+02 2.40095484e+02 -7.00673051e+02 | 9.19324498e+02 2.40095484e+02 -7.00673051e+02 90 2.96863527e+02 -2.94129485e+02 -3.86506875e+02 | 2.96863527e+02 -2.94129485e+02 -3.86506875e+02 91 -7.70760221e+02 4.93126670e+02 7.90646632e+02 | -7.70760221e+02 4.93126670e+02 7.90646632e+02 92 -3.66999598e+02 9.52729696e+02 -2.01134136e+03 | -3.66999598e+02 9.52729696e+02 -2.01134136e+03 93 5.25533165e+02 -3.45084907e+02 2.98521323e+02 | 5.25533165e+02 -3.45084907e+02 2.98521323e+02 94 1.01719162e+03 3.36524462e+02 9.23788685e+02 | 1.01719162e+03 3.36524462e+02 9.23788685e+02 95 -9.88988333e+01 -3.32041066e+00 -5.88174970e+01 | -9.88988333e+01 -3.32041066e+00 -5.88174970e+01 96 -5.48862860e+01 1.12187307e+02 -9.31379826e+01 | -5.48862860e+01 1.12187307e+02 -9.31379826e+01 97 6.88478789e+01 -1.60507827e+02 -1.59043520e+02 | 6.88478789e+01 -1.60507827e+02 -1.59043520e+02 98 8.63084904e+02 -1.46209651e+03 -3.49255460e+02 | 8.63084904e+02 -1.46209651e+03 -3.49255460e+02 99 -1.18230177e+03 1.12173926e+03 -2.18329859e+02 | -1.18230177e+03 1.12173926e+03 -2.18329859e+02 100 -2.59294143e+02 -2.01565306e+02 -7.06560418e+02 | -2.59294143e+02 -2.01565306e+02 -7.06560418e+02 101 -3.74471785e+01 -4.79160763e+02 -5.99952280e+02 | -3.74471785e+01 -4.79160763e+02 -5.99952280e+02 102 1.04772445e+03 4.85763382e+02 -5.77876468e+00 | 1.04772445e+03 4.85763382e+02 -5.77876468e+00 103 3.09612314e+02 2.54223370e+02 2.10940470e+02 | 3.09612314e+02 2.54223370e+02 2.10940470e+02 104 -5.31097406e+02 -3.62905930e+02 1.70683895e+02 | -5.31097406e+02 -3.62905930e+02 1.70683895e+02 105 4.45545395e+02 4.73555289e+02 1.01194941e+02 | 4.45545395e+02 4.73555289e+02 1.01194941e+02 106 -6.15924957e+01 2.94543819e+02 8.52725091e+01 | -6.15924957e+01 2.94543819e+02 8.52725091e+01 107 -1.29256076e+02 3.97585841e-01 2.30744440e+02 | -1.29256076e+02 3.97585841e-01 2.30744440e+02 108 2.73066559e+02 7.14667388e+01 4.24474127e+01 | 2.73066559e+02 7.14667388e+01 4.24474127e+01 109 7.43082272e+01 -1.04401107e+01 5.50504469e+01 | 7.43082272e+01 -1.04401107e+01 5.50504469e+01 110 8.77035105e+01 4.66211098e+02 6.12721449e+02 | 8.77035105e+01 4.66211098e+02 6.12721449e+02 111 -6.89577820e+02 -1.05162406e+03 -5.45679086e+02 | -6.89577820e+02 -1.05162406e+03 -5.45679086e+02 112 -6.46403442e+02 -7.38037354e+02 1.78174821e+02 | -6.46403442e+02 -7.38037354e+02 1.78174821e+02 113 4.23679093e+02 8.71206702e+02 5.63847619e+02 | 4.23679093e+02 8.71206702e+02 5.63847619e+02 114 3.88488713e+01 3.44446708e+01 8.95967243e+01 | 3.88488713e+01 3.44446708e+01 8.95967243e+01 115 -9.40764484e+01 -2.18692214e+01 3.54047498e+01 | -9.40764484e+01 -2.18692214e+01 3.54047498e+01 116 -4.91103538e+02 7.58511315e+02 6.49181094e+02 | -4.91103538e+02 7.58511315e+02 6.49181094e+02 117 1.05987625e+02 1.72911196e+02 -2.96244916e+02 | 1.05987625e+02 1.72911196e+02 -2.96244916e+02 118 1.25705800e+01 -2.10121213e+02 2.71728175e+02 | 1.25705800e+01 -2.10121213e+02 2.71728175e+02 119 -7.21833256e+02 -1.21253715e+03 1.10537505e+03 | -7.21833256e+02 -1.21253715e+03 1.10537505e+03 120 -3.74363705e+02 -5.86237799e+02 -2.83999369e+02 | -3.74363705e+02 -5.86237799e+02 -2.83999369e+02 121 9.19324498e+02 2.40095484e+02 -7.00673051e+02 | 9.19324498e+02 2.40095484e+02 -7.00673051e+02 122 2.96863527e+02 -2.94129485e+02 -3.86506875e+02 | 2.96863527e+02 -2.94129485e+02 -3.86506875e+02 123 -7.70760221e+02 4.93126670e+02 7.90646632e+02 | -7.70760221e+02 4.93126670e+02 7.90646632e+02 124 -3.66999598e+02 9.52729696e+02 -2.01134136e+03 | -3.66999598e+02 9.52729696e+02 -2.01134136e+03 125 5.25533165e+02 -3.45084907e+02 2.98521323e+02 | 5.25533165e+02 -3.45084907e+02 2.98521323e+02 126 1.01719162e+03 3.36524462e+02 9.23788685e+02 | 1.01719162e+03 3.36524462e+02 9.23788685e+02 127 -9.88988333e+01 -3.32041066e+00 -5.88174970e+01 | -9.88988333e+01 -3.32041066e+00 -5.88174970e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = FTF (Configuration in file "config-CoCrFeMnNi-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)) = 1578.0517039246613 2^p V(r_1,...,r_N) = 1578.0517039246622 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 -2.11473396e+01 1.85095772e+01 -6.00329232e+01 | -2.11473396e+01 1.85095772e+01 -6.00329232e+01 1 -3.26882314e+02 -2.76008980e+02 -2.79155366e+02 | -3.26882314e+02 -2.76008980e+02 -2.79155366e+02 2 1.19665398e+02 1.05276096e+02 1.39768540e+01 | 1.19665398e+02 1.05276096e+02 1.39768540e+01 3 -1.92928106e+02 2.27506858e+01 -1.35471791e+02 | -1.92928106e+02 2.27506858e+01 -1.35471791e+02 4 4.94887701e+02 6.21317271e+02 -6.59545488e+01 | 4.94887701e+02 6.21317271e+02 -6.59545488e+01 5 1.67754775e+02 -1.97871087e+01 -1.29716996e+02 | 1.67754775e+02 -1.97871087e+01 -1.29716996e+02 6 1.96108960e+02 2.02391427e+02 -1.40020677e+02 | 1.96108960e+02 2.02391427e+02 -1.40020677e+02 7 1.75592949e+02 -1.86510248e+02 2.91030517e+02 | 1.75592949e+02 -1.86510248e+02 2.91030517e+02 8 -1.73844549e+01 -1.90280320e+01 -2.25473721e+01 | -1.73844549e+01 -1.90280320e+01 -2.25473721e+01 9 -5.33281305e+02 -5.58793753e+02 -6.99807412e+01 | -5.33281305e+02 -5.58793753e+02 -6.99807412e+01 10 -1.27778332e+02 3.53335108e+02 8.84138136e+01 | -1.27778332e+02 3.53335108e+02 8.84138136e+01 11 -1.23681212e+02 -1.11622792e+02 2.11605600e+01 | -1.23681212e+02 -1.11622792e+02 2.11605600e+01 12 1.67675929e+02 2.05210510e+02 -1.44196158e+02 | 1.67675929e+02 2.05210510e+02 -1.44196158e+02 13 3.61513557e+01 1.25079931e+01 -6.24895864e+01 | 3.61513557e+01 1.25079931e+01 -6.24895864e+01 14 3.39566411e+01 -7.84685320e+01 -2.87971127e+01 | 3.39566411e+01 -7.84685320e+01 -2.87971127e+01 15 -7.66600890e+01 -1.86024613e+02 -7.84659064e+01 | -7.66600890e+01 -1.86024613e+02 -7.84659064e+01 16 -7.98474522e+01 -1.26977999e+01 -3.79501621e+01 | -7.98474522e+01 -1.26977999e+01 -3.79501621e+01 17 1.09269014e+02 -9.66070038e+01 2.72145651e+02 | 1.09269014e+02 -9.66070038e+01 2.72145651e+02 18 1.06815416e+02 3.73853549e+01 8.05139938e+01 | 1.06815416e+02 3.73853549e+01 8.05139938e+01 19 -5.55556399e+01 4.81575315e+01 1.73453931e+01 | -5.55556399e+01 4.81575315e+01 1.73453931e+01 20 9.03226970e+00 2.05199637e+02 8.38490663e+01 | 9.03226970e+00 2.05199637e+02 8.38490663e+01 21 2.75372362e+02 -2.61080883e+02 -8.60380875e+01 | 2.75372362e+02 -2.61080883e+02 -8.60380875e+01 22 4.70582783e+01 1.17950217e+01 3.89498775e+01 | 4.70582783e+01 1.17950217e+01 3.89498775e+01 23 -8.25958829e+01 -1.15082391e+02 1.13455925e+02 | -8.25958829e+01 -1.15082391e+02 1.13455925e+02 24 -1.82398087e+02 1.58968736e-01 -2.06317553e+02 | -1.82398087e+02 1.58968736e-01 -2.06317553e+02 25 -2.96964922e+02 -1.05325860e+02 -1.62590409e+02 | -2.96964922e+02 -1.05325860e+02 -1.62590409e+02 26 2.63681494e+02 -1.65030224e+02 1.74590261e+02 | 2.63681494e+02 -1.65030224e+02 1.74590261e+02 27 -1.55758728e+02 8.46624672e+01 7.48396699e+01 | -1.55758728e+02 8.46624672e+01 7.48396699e+01 28 -3.81204253e+02 2.41612658e+02 -1.67941061e+02 | -3.81204253e+02 2.41612658e+02 -1.67941061e+02 29 8.67053728e+01 -6.02663782e+01 1.82782828e+02 | 8.67053728e+01 -6.02663782e+01 1.82782828e+02 30 2.04645722e+02 1.24725884e+02 1.71706074e+02 | 2.04645722e+02 1.24725884e+02 1.71706074e+02 31 1.59694482e+02 -4.26615905e+01 2.52905968e+02 | 1.59694482e+02 -4.26615905e+01 2.52905968e+02 32 -2.11473396e+01 1.85095772e+01 -6.00329232e+01 | -2.11473396e+01 1.85095772e+01 -6.00329232e+01 33 -3.26882314e+02 -2.76008980e+02 -2.79155366e+02 | -3.26882314e+02 -2.76008980e+02 -2.79155366e+02 34 1.19665398e+02 1.05276096e+02 1.39768540e+01 | 1.19665398e+02 1.05276096e+02 1.39768540e+01 35 -1.92928106e+02 2.27506858e+01 -1.35471791e+02 | -1.92928106e+02 2.27506858e+01 -1.35471791e+02 36 4.94887701e+02 6.21317271e+02 -6.59545488e+01 | 4.94887701e+02 6.21317271e+02 -6.59545488e+01 37 1.67754775e+02 -1.97871087e+01 -1.29716996e+02 | 1.67754775e+02 -1.97871087e+01 -1.29716996e+02 38 1.96108960e+02 2.02391427e+02 -1.40020677e+02 | 1.96108960e+02 2.02391427e+02 -1.40020677e+02 39 1.75592949e+02 -1.86510248e+02 2.91030517e+02 | 1.75592949e+02 -1.86510248e+02 2.91030517e+02 40 -1.73844549e+01 -1.90280320e+01 -2.25473721e+01 | -1.73844549e+01 -1.90280320e+01 -2.25473721e+01 41 -5.33281305e+02 -5.58793753e+02 -6.99807412e+01 | -5.33281305e+02 -5.58793753e+02 -6.99807412e+01 42 -1.27778332e+02 3.53335108e+02 8.84138136e+01 | -1.27778332e+02 3.53335108e+02 8.84138136e+01 43 -1.23681212e+02 -1.11622792e+02 2.11605600e+01 | -1.23681212e+02 -1.11622792e+02 2.11605600e+01 44 1.67675929e+02 2.05210510e+02 -1.44196158e+02 | 1.67675929e+02 2.05210510e+02 -1.44196158e+02 45 3.61513557e+01 1.25079931e+01 -6.24895864e+01 | 3.61513557e+01 1.25079931e+01 -6.24895864e+01 46 3.39566411e+01 -7.84685320e+01 -2.87971127e+01 | 3.39566411e+01 -7.84685320e+01 -2.87971127e+01 47 -7.66600890e+01 -1.86024613e+02 -7.84659064e+01 | -7.66600890e+01 -1.86024613e+02 -7.84659064e+01 48 -7.98474522e+01 -1.26977999e+01 -3.79501621e+01 | -7.98474522e+01 -1.26977999e+01 -3.79501621e+01 49 1.09269014e+02 -9.66070038e+01 2.72145651e+02 | 1.09269014e+02 -9.66070038e+01 2.72145651e+02 50 1.06815416e+02 3.73853549e+01 8.05139938e+01 | 1.06815416e+02 3.73853549e+01 8.05139938e+01 51 -5.55556399e+01 4.81575315e+01 1.73453931e+01 | -5.55556399e+01 4.81575315e+01 1.73453931e+01 52 9.03226970e+00 2.05199637e+02 8.38490663e+01 | 9.03226970e+00 2.05199637e+02 8.38490663e+01 53 2.75372362e+02 -2.61080883e+02 -8.60380875e+01 | 2.75372362e+02 -2.61080883e+02 -8.60380875e+01 54 4.70582783e+01 1.17950217e+01 3.89498775e+01 | 4.70582783e+01 1.17950217e+01 3.89498775e+01 55 -8.25958829e+01 -1.15082391e+02 1.13455925e+02 | -8.25958829e+01 -1.15082391e+02 1.13455925e+02 56 -1.82398087e+02 1.58968736e-01 -2.06317553e+02 | -1.82398087e+02 1.58968736e-01 -2.06317553e+02 57 -2.96964922e+02 -1.05325860e+02 -1.62590409e+02 | -2.96964922e+02 -1.05325860e+02 -1.62590409e+02 58 2.63681494e+02 -1.65030224e+02 1.74590261e+02 | 2.63681494e+02 -1.65030224e+02 1.74590261e+02 59 -1.55758728e+02 8.46624672e+01 7.48396699e+01 | -1.55758728e+02 8.46624672e+01 7.48396699e+01 60 -3.81204253e+02 2.41612658e+02 -1.67941061e+02 | -3.81204253e+02 2.41612658e+02 -1.67941061e+02 61 8.67053728e+01 -6.02663782e+01 1.82782828e+02 | 8.67053728e+01 -6.02663782e+01 1.82782828e+02 62 2.04645722e+02 1.24725884e+02 1.71706074e+02 | 2.04645722e+02 1.24725884e+02 1.71706074e+02 63 1.59694482e+02 -4.26615905e+01 2.52905968e+02 | 1.59694482e+02 -4.26615905e+01 2.52905968e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = FFT (Configuration in file "config-CoCrFeMnNi-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)) = 2377.8366253933996 2^p V(r_1,...,r_N) = 2377.836625393403 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.54204108e+02 -1.08372395e+02 -5.55590270e+02 | -5.54204108e+02 -1.08372395e+02 -5.55590270e+02 1 -9.27053293e+01 2.77850189e+02 -2.16668853e+02 | -9.27053293e+01 2.77850189e+02 -2.16668853e+02 2 7.08454635e+02 -2.55804965e+02 3.42789476e+02 | 7.08454635e+02 -2.55804965e+02 3.42789476e+02 3 -1.65968940e+02 5.77598871e+02 -3.71690038e+02 | -1.65968940e+02 5.77598871e+02 -3.71690038e+02 4 1.50388025e+02 -1.78019444e+02 6.97074446e+01 | 1.50388025e+02 -1.78019444e+02 6.97074446e+01 5 5.26781761e+02 -2.18122853e+02 -3.45013133e+02 | 5.26781761e+02 -2.18122853e+02 -3.45013133e+02 6 2.26157991e+02 -4.83871115e+02 2.40276451e+02 | 2.26157991e+02 -4.83871115e+02 2.40276451e+02 7 -9.99015880e+01 1.49482995e+02 1.93860783e+02 | -9.99015880e+01 1.49482995e+02 1.93860783e+02 8 -3.38787979e+02 2.53873913e+02 5.25815537e+02 | -3.38787979e+02 2.53873913e+02 5.25815537e+02 9 9.49747005e+01 1.01319987e+02 1.20903894e+02 | 9.49747005e+01 1.01319987e+02 1.20903894e+02 10 -2.74185256e+01 -1.68800910e+01 1.03878952e+01 | -2.74185256e+01 -1.68800910e+01 1.03878952e+01 11 -1.39132248e+02 4.16963163e+01 -1.05559142e+02 | -1.39132248e+02 4.16963163e+01 -1.05559142e+02 12 -5.45413103e+02 4.10531386e+02 -9.22999704e+01 | -5.45413103e+02 4.10531386e+02 -9.22999704e+01 13 1.61386713e+02 3.33403616e+02 3.34050255e+02 | 1.61386713e+02 3.33403616e+02 3.34050255e+02 14 1.80316788e+02 3.14666084e+02 -1.41442350e+02 | 1.80316788e+02 3.14666084e+02 -1.41442350e+02 15 1.87203965e+02 2.18217087e+02 -3.02394605e+02 | 1.87203965e+02 2.18217087e+02 -3.02394605e+02 16 -1.76765450e+02 -4.60493850e+02 6.95926380e+02 | -1.76765450e+02 -4.60493850e+02 6.95926380e+02 17 4.87165998e+00 -7.78678403e-01 -2.81164903e+01 | 4.87165998e+00 -7.78678403e-01 -2.81164903e+01 18 -1.00790304e+02 -4.76262101e+01 -8.19941343e+01 | -1.00790304e+02 -4.76262101e+01 -8.19941343e+01 19 -5.61463590e+01 -3.64004791e+02 -2.57831185e+02 | -5.61463590e+01 -3.64004791e+02 -2.57831185e+02 20 -2.58443691e+02 -1.92417743e+01 -2.61386571e+02 | -2.58443691e+02 -1.92417743e+01 -2.61386571e+02 21 6.06901009e+01 -1.99658383e+02 2.26417882e+02 | 6.06901009e+01 -1.99658383e+02 2.26417882e+02 22 3.63666246e+02 -1.47632897e+02 2.46732818e+02 | 3.63666246e+02 -1.47632897e+02 2.46732818e+02 23 -3.49944903e+01 1.70738100e+02 3.40521704e+00 | -3.49944903e+01 1.70738100e+02 3.40521704e+00 24 -8.26975201e+01 8.76231988e+00 -7.72798385e+00 | -8.26975201e+01 8.76231988e+00 -7.72798385e+00 25 -1.19985115e+02 -2.76598640e+01 3.25440512e+02 | -1.19985115e+02 -2.76598640e+01 3.25440512e+02 26 3.76789657e+02 -2.92258828e+01 -2.67736363e+02 | 3.76789657e+02 -2.92258828e+01 -2.67736363e+02 27 -1.16380094e+02 4.43311120e+01 -1.16508033e+02 | -1.16380094e+02 4.43311120e+01 -1.16508033e+02 28 -1.30996337e+02 -1.20602773e+02 2.05888158e+02 | -1.30996337e+02 -1.20602773e+02 2.05888158e+02 29 7.09824647e+01 3.13117446e+01 3.76149378e+01 | 7.09824647e+01 3.13117446e+01 3.76149378e+01 30 3.81495760e+02 -7.35398659e+02 -3.11279509e+02 | 3.81495760e+02 -7.35398659e+02 -3.11279509e+02 31 -4.53429287e+02 4.79610903e+02 -1.15979012e+02 | -4.53429287e+02 4.79610903e+02 -1.15979012e+02 32 -5.54204108e+02 -1.08372395e+02 -5.55590270e+02 | -5.54204108e+02 -1.08372395e+02 -5.55590270e+02 33 -9.27053293e+01 2.77850189e+02 -2.16668853e+02 | -9.27053293e+01 2.77850189e+02 -2.16668853e+02 34 7.08454635e+02 -2.55804965e+02 3.42789476e+02 | 7.08454635e+02 -2.55804965e+02 3.42789476e+02 35 -1.65968940e+02 5.77598871e+02 -3.71690038e+02 | -1.65968940e+02 5.77598871e+02 -3.71690038e+02 36 1.50388025e+02 -1.78019444e+02 6.97074446e+01 | 1.50388025e+02 -1.78019444e+02 6.97074446e+01 37 5.26781761e+02 -2.18122853e+02 -3.45013133e+02 | 5.26781761e+02 -2.18122853e+02 -3.45013133e+02 38 2.26157991e+02 -4.83871115e+02 2.40276451e+02 | 2.26157991e+02 -4.83871115e+02 2.40276451e+02 39 -9.99015880e+01 1.49482995e+02 1.93860783e+02 | -9.99015880e+01 1.49482995e+02 1.93860783e+02 40 -3.38787979e+02 2.53873913e+02 5.25815537e+02 | -3.38787979e+02 2.53873913e+02 5.25815537e+02 41 9.49747005e+01 1.01319987e+02 1.20903894e+02 | 9.49747005e+01 1.01319987e+02 1.20903894e+02 42 -2.74185256e+01 -1.68800910e+01 1.03878952e+01 | -2.74185256e+01 -1.68800910e+01 1.03878952e+01 43 -1.39132248e+02 4.16963163e+01 -1.05559142e+02 | -1.39132248e+02 4.16963163e+01 -1.05559142e+02 44 -5.45413103e+02 4.10531386e+02 -9.22999704e+01 | -5.45413103e+02 4.10531386e+02 -9.22999704e+01 45 1.61386713e+02 3.33403616e+02 3.34050255e+02 | 1.61386713e+02 3.33403616e+02 3.34050255e+02 46 1.80316788e+02 3.14666084e+02 -1.41442350e+02 | 1.80316788e+02 3.14666084e+02 -1.41442350e+02 47 1.87203965e+02 2.18217087e+02 -3.02394605e+02 | 1.87203965e+02 2.18217087e+02 -3.02394605e+02 48 -1.76765450e+02 -4.60493850e+02 6.95926380e+02 | -1.76765450e+02 -4.60493850e+02 6.95926380e+02 49 4.87165998e+00 -7.78678403e-01 -2.81164903e+01 | 4.87165998e+00 -7.78678403e-01 -2.81164903e+01 50 -1.00790304e+02 -4.76262101e+01 -8.19941343e+01 | -1.00790304e+02 -4.76262101e+01 -8.19941343e+01 51 -5.61463590e+01 -3.64004791e+02 -2.57831185e+02 | -5.61463590e+01 -3.64004791e+02 -2.57831185e+02 52 -2.58443691e+02 -1.92417743e+01 -2.61386571e+02 | -2.58443691e+02 -1.92417743e+01 -2.61386571e+02 53 6.06901009e+01 -1.99658383e+02 2.26417882e+02 | 6.06901009e+01 -1.99658383e+02 2.26417882e+02 54 3.63666246e+02 -1.47632897e+02 2.46732818e+02 | 3.63666246e+02 -1.47632897e+02 2.46732818e+02 55 -3.49944903e+01 1.70738100e+02 3.40521704e+00 | -3.49944903e+01 1.70738100e+02 3.40521704e+00 56 -8.26975201e+01 8.76231988e+00 -7.72798385e+00 | -8.26975201e+01 8.76231988e+00 -7.72798385e+00 57 -1.19985115e+02 -2.76598640e+01 3.25440512e+02 | -1.19985115e+02 -2.76598640e+01 3.25440512e+02 58 3.76789657e+02 -2.92258828e+01 -2.67736363e+02 | 3.76789657e+02 -2.92258828e+01 -2.67736363e+02 59 -1.16380094e+02 4.43311120e+01 -1.16508033e+02 | -1.16380094e+02 4.43311120e+01 -1.16508033e+02 60 -1.30996337e+02 -1.20602773e+02 2.05888158e+02 | -1.30996337e+02 -1.20602773e+02 2.05888158e+02 61 7.09824647e+01 3.13117446e+01 3.76149378e+01 | 7.09824647e+01 3.13117446e+01 3.76149378e+01 62 3.81495760e+02 -7.35398659e+02 -3.11279509e+02 | 3.81495760e+02 -7.35398659e+02 -3.11279509e+02 63 -4.53429287e+02 4.79610903e+02 -1.15979012e+02 | -4.53429287e+02 4.79610903e+02 -1.15979012e+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. === Verification check vc-periodicity-support end (2022-11-29 18:36:13) ===