!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_000 Supported species : Fe N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 42.908983508185266 2^p V(r_1,...,r_N) = 42.90898350818568 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 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 | 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 1 -2.32818962e+01 1.65410977e+01 -9.02823176e+00 | -2.32818962e+01 1.65410977e+01 -9.02823176e+00 2 -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 | -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 3 1.37598855e+01 1.30063052e+01 1.75310522e+01 | 1.37598855e+01 1.30063052e+01 1.75310522e+01 4 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 | 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 5 -2.32818962e+01 1.65410977e+01 -9.02823176e+00 | -2.32818962e+01 1.65410977e+01 -9.02823176e+00 6 -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 | -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 7 1.37598855e+01 1.30063052e+01 1.75310522e+01 | 1.37598855e+01 1.30063052e+01 1.75310522e+01 8 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 | 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 9 -2.32818962e+01 1.65410977e+01 -9.02823176e+00 | -2.32818962e+01 1.65410977e+01 -9.02823176e+00 10 -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 | -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 11 1.37598855e+01 1.30063052e+01 1.75310522e+01 | 1.37598855e+01 1.30063052e+01 1.75310522e+01 12 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 | 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 13 -2.32818962e+01 1.65410977e+01 -9.02823176e+00 | -2.32818962e+01 1.65410977e+01 -9.02823176e+00 14 -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 | -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 15 1.37598855e+01 1.30063052e+01 1.75310522e+01 | 1.37598855e+01 1.30063052e+01 1.75310522e+01 16 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 | 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 17 -2.32818962e+01 1.65410977e+01 -9.02823176e+00 | -2.32818962e+01 1.65410977e+01 -9.02823176e+00 18 -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 | -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 19 1.37598855e+01 1.30063052e+01 1.75310522e+01 | 1.37598855e+01 1.30063052e+01 1.75310522e+01 20 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 | 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 21 -2.32818962e+01 1.65410977e+01 -9.02823176e+00 | -2.32818962e+01 1.65410977e+01 -9.02823176e+00 22 -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 | -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 23 1.37598855e+01 1.30063052e+01 1.75310522e+01 | 1.37598855e+01 1.30063052e+01 1.75310522e+01 24 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 | 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 25 -2.32818962e+01 1.65410977e+01 -9.02823176e+00 | -2.32818962e+01 1.65410977e+01 -9.02823176e+00 26 -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 | -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 27 1.37598855e+01 1.30063052e+01 1.75310522e+01 | 1.37598855e+01 1.30063052e+01 1.75310522e+01 28 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 | 1.37366474e+01 -2.00998331e+01 -7.12828464e+00 29 -2.32818962e+01 1.65410977e+01 -9.02823176e+00 | -2.32818962e+01 1.65410977e+01 -9.02823176e+00 30 -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 | -4.21463665e+00 -9.44756982e+00 -1.37453576e+00 31 1.37598855e+01 1.30063052e+01 1.75310522e+01 | 1.37598855e+01 1.30063052e+01 1.75310522e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3.0671236488413522 2^p V(r_1,...,r_N) = 3.067123648841357 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 -3.80986876e+00 2.96457348e+00 -1.52417158e+01 | -3.80986876e+00 2.96457348e+00 -1.52417158e+01 1 7.44545655e+00 4.18988076e+00 -1.85314871e+01 | 7.44545655e+00 4.18988076e+00 -1.85314871e+01 2 2.17723355e-01 -7.82175646e+00 1.40651631e+01 | 2.17723355e-01 -7.82175646e+00 1.40651631e+01 3 -3.85331115e+00 6.67302230e-01 1.97080398e+01 | -3.85331115e+00 6.67302230e-01 1.97080398e+01 4 -3.80986876e+00 2.96457348e+00 -1.52417158e+01 | -3.80986876e+00 2.96457348e+00 -1.52417158e+01 5 7.44545655e+00 4.18988076e+00 -1.85314871e+01 | 7.44545655e+00 4.18988076e+00 -1.85314871e+01 6 2.17723355e-01 -7.82175646e+00 1.40651631e+01 | 2.17723355e-01 -7.82175646e+00 1.40651631e+01 7 -3.85331115e+00 6.67302230e-01 1.97080398e+01 | -3.85331115e+00 6.67302230e-01 1.97080398e+01 8 -3.80986876e+00 2.96457348e+00 -1.52417158e+01 | -3.80986876e+00 2.96457348e+00 -1.52417158e+01 9 7.44545655e+00 4.18988076e+00 -1.85314871e+01 | 7.44545655e+00 4.18988076e+00 -1.85314871e+01 10 2.17723355e-01 -7.82175646e+00 1.40651631e+01 | 2.17723355e-01 -7.82175646e+00 1.40651631e+01 11 -3.85331115e+00 6.67302230e-01 1.97080398e+01 | -3.85331115e+00 6.67302230e-01 1.97080398e+01 12 -3.80986876e+00 2.96457348e+00 -1.52417158e+01 | -3.80986876e+00 2.96457348e+00 -1.52417158e+01 13 7.44545655e+00 4.18988076e+00 -1.85314871e+01 | 7.44545655e+00 4.18988076e+00 -1.85314871e+01 14 2.17723355e-01 -7.82175646e+00 1.40651631e+01 | 2.17723355e-01 -7.82175646e+00 1.40651631e+01 15 -3.85331115e+00 6.67302230e-01 1.97080398e+01 | -3.85331115e+00 6.67302230e-01 1.97080398e+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)) = -3.5812770900119757 2^p V(r_1,...,r_N) = -3.581277090012007 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 -1.04912842e+01 -9.95088130e+00 1.46745690e+01 | -1.04912842e+01 -9.95088130e+00 1.46745690e+01 1 6.96114960e+00 9.75125223e+00 1.24363250e+01 | 6.96114960e+00 9.75125223e+00 1.24363250e+01 2 1.25327058e+01 -1.16016551e+01 -1.57864447e+01 | 1.25327058e+01 -1.16016551e+01 -1.57864447e+01 3 -9.00257119e+00 1.18012842e+01 -1.13244493e+01 | -9.00257119e+00 1.18012842e+01 -1.13244493e+01 4 -1.04912842e+01 -9.95088130e+00 1.46745690e+01 | -1.04912842e+01 -9.95088130e+00 1.46745690e+01 5 6.96114960e+00 9.75125223e+00 1.24363250e+01 | 6.96114960e+00 9.75125223e+00 1.24363250e+01 6 1.25327058e+01 -1.16016551e+01 -1.57864447e+01 | 1.25327058e+01 -1.16016551e+01 -1.57864447e+01 7 -9.00257119e+00 1.18012842e+01 -1.13244493e+01 | -9.00257119e+00 1.18012842e+01 -1.13244493e+01 8 -1.04912842e+01 -9.95088130e+00 1.46745690e+01 | -1.04912842e+01 -9.95088130e+00 1.46745690e+01 9 6.96114960e+00 9.75125223e+00 1.24363250e+01 | 6.96114960e+00 9.75125223e+00 1.24363250e+01 10 1.25327058e+01 -1.16016551e+01 -1.57864447e+01 | 1.25327058e+01 -1.16016551e+01 -1.57864447e+01 11 -9.00257119e+00 1.18012842e+01 -1.13244493e+01 | -9.00257119e+00 1.18012842e+01 -1.13244493e+01 12 -1.04912842e+01 -9.95088130e+00 1.46745690e+01 | -1.04912842e+01 -9.95088130e+00 1.46745690e+01 13 6.96114960e+00 9.75125223e+00 1.24363250e+01 | 6.96114960e+00 9.75125223e+00 1.24363250e+01 14 1.25327058e+01 -1.16016551e+01 -1.57864447e+01 | 1.25327058e+01 -1.16016551e+01 -1.57864447e+01 15 -9.00257119e+00 1.18012842e+01 -1.13244493e+01 | -9.00257119e+00 1.18012842e+01 -1.13244493e+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)) = 12.31447674807105 2^p V(r_1,...,r_N) = 12.314476748071044 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 -1.12531542e+01 -1.37484374e+01 -1.68471015e+01 | -1.12531542e+01 -1.37484374e+01 -1.68471015e+01 1 8.41079321e+00 2.64833547e+01 -2.15503747e+01 | 8.41079321e+00 2.64833547e+01 -2.15503747e+01 2 1.06638224e+01 -2.45552202e+01 2.61929451e+01 | 1.06638224e+01 -2.45552202e+01 2.61929451e+01 3 -7.82146145e+00 1.18203029e+01 1.22045310e+01 | -7.82146145e+00 1.18203029e+01 1.22045310e+01 4 -1.12531542e+01 -1.37484374e+01 -1.68471015e+01 | -1.12531542e+01 -1.37484374e+01 -1.68471015e+01 5 8.41079321e+00 2.64833547e+01 -2.15503747e+01 | 8.41079321e+00 2.64833547e+01 -2.15503747e+01 6 1.06638224e+01 -2.45552202e+01 2.61929451e+01 | 1.06638224e+01 -2.45552202e+01 2.61929451e+01 7 -7.82146145e+00 1.18203029e+01 1.22045310e+01 | -7.82146145e+00 1.18203029e+01 1.22045310e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 0.41224090025125093 2^p V(r_1,...,r_N) = 0.41224090025123283 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 -1.33254619e+01 2.61588127e+00 2.57345526e+00 | -1.33254619e+01 2.61588127e+00 2.57345526e+00 1 1.39947727e+01 -1.09952381e+01 9.91398763e+00 | 1.39947727e+01 -1.09952381e+01 9.91398763e+00 2 1.54686933e+01 1.40448344e+01 -9.19985680e+00 | 1.54686933e+01 1.40448344e+01 -9.19985680e+00 3 -1.61380041e+01 -5.66547762e+00 -3.28758608e+00 | -1.61380041e+01 -5.66547762e+00 -3.28758608e+00 4 -1.33254619e+01 2.61588127e+00 2.57345526e+00 | -1.33254619e+01 2.61588127e+00 2.57345526e+00 5 1.39947727e+01 -1.09952381e+01 9.91398763e+00 | 1.39947727e+01 -1.09952381e+01 9.91398763e+00 6 1.54686933e+01 1.40448344e+01 -9.19985680e+00 | 1.54686933e+01 1.40448344e+01 -9.19985680e+00 7 -1.61380041e+01 -5.66547762e+00 -3.28758608e+00 | -1.61380041e+01 -5.66547762e+00 -3.28758608e+00 8 -1.33254619e+01 2.61588127e+00 2.57345526e+00 | -1.33254619e+01 2.61588127e+00 2.57345526e+00 9 1.39947727e+01 -1.09952381e+01 9.91398763e+00 | 1.39947727e+01 -1.09952381e+01 9.91398763e+00 10 1.54686933e+01 1.40448344e+01 -9.19985680e+00 | 1.54686933e+01 1.40448344e+01 -9.19985680e+00 11 -1.61380041e+01 -5.66547762e+00 -3.28758608e+00 | -1.61380041e+01 -5.66547762e+00 -3.28758608e+00 12 -1.33254619e+01 2.61588127e+00 2.57345526e+00 | -1.33254619e+01 2.61588127e+00 2.57345526e+00 13 1.39947727e+01 -1.09952381e+01 9.91398763e+00 | 1.39947727e+01 -1.09952381e+01 9.91398763e+00 14 1.54686933e+01 1.40448344e+01 -9.19985680e+00 | 1.54686933e+01 1.40448344e+01 -9.19985680e+00 15 -1.61380041e+01 -5.66547762e+00 -3.28758608e+00 | -1.61380041e+01 -5.66547762e+00 -3.28758608e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 25.432468619225453 2^p V(r_1,...,r_N) = 25.43246861922545 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 -2.33694623e+01 1.55268652e+01 -2.22886814e+01 | -2.33694623e+01 1.55268652e+01 -2.22886814e+01 1 2.87021808e+01 -1.51787408e+01 -2.32308479e+01 | 2.87021808e+01 -1.51787408e+01 -2.32308479e+01 2 2.15921000e+01 1.06450839e+01 2.12183010e+01 | 2.15921000e+01 1.06450839e+01 2.12183010e+01 3 -2.69248186e+01 -1.09932083e+01 2.43012283e+01 | -2.69248186e+01 -1.09932083e+01 2.43012283e+01 4 -2.33694623e+01 1.55268652e+01 -2.22886814e+01 | -2.33694623e+01 1.55268652e+01 -2.22886814e+01 5 2.87021808e+01 -1.51787408e+01 -2.32308479e+01 | 2.87021808e+01 -1.51787408e+01 -2.32308479e+01 6 2.15921000e+01 1.06450839e+01 2.12183010e+01 | 2.15921000e+01 1.06450839e+01 2.12183010e+01 7 -2.69248186e+01 -1.09932083e+01 2.43012283e+01 | -2.69248186e+01 -1.09932083e+01 2.43012283e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -8.21751365197885 2^p V(r_1,...,r_N) = -8.217513651978848 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 -6.95567079e+00 -1.01537019e+01 -6.82684124e+00 | -6.95567079e+00 -1.01537019e+01 -6.82684124e+00 1 9.12166324e+00 9.03840281e+00 -8.76930411e+00 | 9.12166324e+00 9.03840281e+00 -8.76930411e+00 2 5.88039338e+00 -8.92671383e+00 6.84926790e+00 | 5.88039338e+00 -8.92671383e+00 6.84926790e+00 3 -8.04638583e+00 1.00420129e+01 8.74687745e+00 | -8.04638583e+00 1.00420129e+01 8.74687745e+00 4 -6.95567079e+00 -1.01537019e+01 -6.82684124e+00 | -6.95567079e+00 -1.01537019e+01 -6.82684124e+00 5 9.12166324e+00 9.03840281e+00 -8.76930411e+00 | 9.12166324e+00 9.03840281e+00 -8.76930411e+00 6 5.88039338e+00 -8.92671383e+00 6.84926790e+00 | 5.88039338e+00 -8.92671383e+00 6.84926790e+00 7 -8.04638583e+00 1.00420129e+01 8.74687745e+00 | -8.04638583e+00 1.00420129e+01 8.74687745e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 181.61324204331203 2^p V(r_1,...,r_N) = 181.61324204331206 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 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 | 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 1 -3.07965716e+01 -6.69276854e-01 3.17589605e+00 | -3.07965716e+01 -6.69276854e-01 3.17589605e+00 2 4.35559819e+00 -1.69546016e+01 2.59138535e+01 | 4.35559819e+00 -1.69546016e+01 2.59138535e+01 3 -1.47891157e+01 4.93316697e+01 -2.44030996e+01 | -1.47891157e+01 4.93316697e+01 -2.44030996e+01 4 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 | 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 5 -3.07965716e+01 -6.69276854e-01 3.17589605e+00 | -3.07965716e+01 -6.69276854e-01 3.17589605e+00 6 4.35559819e+00 -1.69546016e+01 2.59138535e+01 | 4.35559819e+00 -1.69546016e+01 2.59138535e+01 7 -1.47891157e+01 4.93316697e+01 -2.44030996e+01 | -1.47891157e+01 4.93316697e+01 -2.44030996e+01 8 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 | 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 9 -3.07965716e+01 -6.69276854e-01 3.17589605e+00 | -3.07965716e+01 -6.69276854e-01 3.17589605e+00 10 4.35559819e+00 -1.69546016e+01 2.59138535e+01 | 4.35559819e+00 -1.69546016e+01 2.59138535e+01 11 -1.47891157e+01 4.93316697e+01 -2.44030996e+01 | -1.47891157e+01 4.93316697e+01 -2.44030996e+01 12 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 | 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 13 -3.07965716e+01 -6.69276854e-01 3.17589605e+00 | -3.07965716e+01 -6.69276854e-01 3.17589605e+00 14 4.35559819e+00 -1.69546016e+01 2.59138535e+01 | 4.35559819e+00 -1.69546016e+01 2.59138535e+01 15 -1.47891157e+01 4.93316697e+01 -2.44030996e+01 | -1.47891157e+01 4.93316697e+01 -2.44030996e+01 16 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 | 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 17 -3.07965716e+01 -6.69276854e-01 3.17589605e+00 | -3.07965716e+01 -6.69276854e-01 3.17589605e+00 18 4.35559819e+00 -1.69546016e+01 2.59138535e+01 | 4.35559819e+00 -1.69546016e+01 2.59138535e+01 19 -1.47891157e+01 4.93316697e+01 -2.44030996e+01 | -1.47891157e+01 4.93316697e+01 -2.44030996e+01 20 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 | 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 21 -3.07965716e+01 -6.69276854e-01 3.17589605e+00 | -3.07965716e+01 -6.69276854e-01 3.17589605e+00 22 4.35559819e+00 -1.69546016e+01 2.59138535e+01 | 4.35559819e+00 -1.69546016e+01 2.59138535e+01 23 -1.47891157e+01 4.93316697e+01 -2.44030996e+01 | -1.47891157e+01 4.93316697e+01 -2.44030996e+01 24 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 | 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 25 -3.07965716e+01 -6.69276854e-01 3.17589605e+00 | -3.07965716e+01 -6.69276854e-01 3.17589605e+00 26 4.35559819e+00 -1.69546016e+01 2.59138535e+01 | 4.35559819e+00 -1.69546016e+01 2.59138535e+01 27 -1.47891157e+01 4.93316697e+01 -2.44030996e+01 | -1.47891157e+01 4.93316697e+01 -2.44030996e+01 28 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 | 4.12300892e+01 -3.17077912e+01 -4.68664993e+00 29 -3.07965716e+01 -6.69276854e-01 3.17589605e+00 | -3.07965716e+01 -6.69276854e-01 3.17589605e+00 30 4.35559819e+00 -1.69546016e+01 2.59138535e+01 | 4.35559819e+00 -1.69546016e+01 2.59138535e+01 31 -1.47891157e+01 4.93316697e+01 -2.44030996e+01 | -1.47891157e+01 4.93316697e+01 -2.44030996e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 92.13237460324443 2^p V(r_1,...,r_N) = 92.13237460324446 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 2.35513106e+01 1.26979813e+01 -1.93666722e+01 | 2.35513106e+01 1.26979813e+01 -1.93666722e+01 1 9.53832169e+00 -2.68835554e+01 5.43006561e+00 | 9.53832169e+00 -2.68835554e+01 5.43006561e+00 2 -1.74120705e+01 2.25556736e+01 1.35941302e+01 | -1.74120705e+01 2.25556736e+01 1.35941302e+01 3 -1.56775618e+01 -8.37009943e+00 3.42476457e-01 | -1.56775618e+01 -8.37009943e+00 3.42476457e-01 4 2.35513106e+01 1.26979813e+01 -1.93666722e+01 | 2.35513106e+01 1.26979813e+01 -1.93666722e+01 5 9.53832169e+00 -2.68835554e+01 5.43006561e+00 | 9.53832169e+00 -2.68835554e+01 5.43006561e+00 6 -1.74120705e+01 2.25556736e+01 1.35941302e+01 | -1.74120705e+01 2.25556736e+01 1.35941302e+01 7 -1.56775618e+01 -8.37009943e+00 3.42476457e-01 | -1.56775618e+01 -8.37009943e+00 3.42476457e-01 8 2.35513106e+01 1.26979813e+01 -1.93666722e+01 | 2.35513106e+01 1.26979813e+01 -1.93666722e+01 9 9.53832169e+00 -2.68835554e+01 5.43006561e+00 | 9.53832169e+00 -2.68835554e+01 5.43006561e+00 10 -1.74120705e+01 2.25556736e+01 1.35941302e+01 | -1.74120705e+01 2.25556736e+01 1.35941302e+01 11 -1.56775618e+01 -8.37009943e+00 3.42476457e-01 | -1.56775618e+01 -8.37009943e+00 3.42476457e-01 12 2.35513106e+01 1.26979813e+01 -1.93666722e+01 | 2.35513106e+01 1.26979813e+01 -1.93666722e+01 13 9.53832169e+00 -2.68835554e+01 5.43006561e+00 | 9.53832169e+00 -2.68835554e+01 5.43006561e+00 14 -1.74120705e+01 2.25556736e+01 1.35941302e+01 | -1.74120705e+01 2.25556736e+01 1.35941302e+01 15 -1.56775618e+01 -8.37009943e+00 3.42476457e-01 | -1.56775618e+01 -8.37009943e+00 3.42476457e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 58.81799831749947 2^p V(r_1,...,r_N) = 58.81799831749945 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 -1.83844087e+00 3.94321464e+00 1.30534775e+01 | -1.83844087e+00 3.94321464e+00 1.30534775e+01 1 -3.12293483e+00 1.29437340e+01 -2.54024261e+01 | -3.12293483e+00 1.29437340e+01 -2.54024261e+01 2 3.05430628e+00 1.21971900e+01 -2.28058731e+01 | 3.05430628e+00 1.21971900e+01 -2.28058731e+01 3 1.90706943e+00 -2.90841386e+01 3.51548217e+01 | 1.90706943e+00 -2.90841386e+01 3.51548217e+01 4 -1.83844087e+00 3.94321464e+00 1.30534775e+01 | -1.83844087e+00 3.94321464e+00 1.30534775e+01 5 -3.12293483e+00 1.29437340e+01 -2.54024261e+01 | -3.12293483e+00 1.29437340e+01 -2.54024261e+01 6 3.05430628e+00 1.21971900e+01 -2.28058731e+01 | 3.05430628e+00 1.21971900e+01 -2.28058731e+01 7 1.90706943e+00 -2.90841386e+01 3.51548217e+01 | 1.90706943e+00 -2.90841386e+01 3.51548217e+01 8 -1.83844087e+00 3.94321464e+00 1.30534775e+01 | -1.83844087e+00 3.94321464e+00 1.30534775e+01 9 -3.12293483e+00 1.29437340e+01 -2.54024261e+01 | -3.12293483e+00 1.29437340e+01 -2.54024261e+01 10 3.05430628e+00 1.21971900e+01 -2.28058731e+01 | 3.05430628e+00 1.21971900e+01 -2.28058731e+01 11 1.90706943e+00 -2.90841386e+01 3.51548217e+01 | 1.90706943e+00 -2.90841386e+01 3.51548217e+01 12 -1.83844087e+00 3.94321464e+00 1.30534775e+01 | -1.83844087e+00 3.94321464e+00 1.30534775e+01 13 -3.12293483e+00 1.29437340e+01 -2.54024261e+01 | -3.12293483e+00 1.29437340e+01 -2.54024261e+01 14 3.05430628e+00 1.21971900e+01 -2.28058731e+01 | 3.05430628e+00 1.21971900e+01 -2.28058731e+01 15 1.90706943e+00 -2.90841386e+01 3.51548217e+01 | 1.90706943e+00 -2.90841386e+01 3.51548217e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23.940069442058203 2^p V(r_1,...,r_N) = 23.940069442058192 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 1.12573834e+01 -1.20454778e+01 7.57224125e+00 | 1.12573834e+01 -1.20454778e+01 7.57224125e+00 1 4.94041911e+00 -2.84782425e+00 -8.16487119e-01 | 4.94041911e+00 -2.84782425e+00 -8.16487119e-01 2 -1.35974526e+01 1.86865614e+01 -2.10021714e+01 | -1.35974526e+01 1.86865614e+01 -2.10021714e+01 3 -2.60034992e+00 -3.79325940e+00 1.42464173e+01 | -2.60034992e+00 -3.79325940e+00 1.42464173e+01 4 1.12573834e+01 -1.20454778e+01 7.57224125e+00 | 1.12573834e+01 -1.20454778e+01 7.57224125e+00 5 4.94041911e+00 -2.84782425e+00 -8.16487119e-01 | 4.94041911e+00 -2.84782425e+00 -8.16487119e-01 6 -1.35974526e+01 1.86865614e+01 -2.10021714e+01 | -1.35974526e+01 1.86865614e+01 -2.10021714e+01 7 -2.60034992e+00 -3.79325940e+00 1.42464173e+01 | -2.60034992e+00 -3.79325940e+00 1.42464173e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69.75492748930294 2^p V(r_1,...,r_N) = 69.75492748930296 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 -1.41831130e+01 2.20808469e+01 -2.75937334e+01 | -1.41831130e+01 2.20808469e+01 -2.75937334e+01 1 3.02888065e+01 8.43506777e+00 -1.43112934e+01 | 3.02888065e+01 8.43506777e+00 -1.43112934e+01 2 -1.65304439e+01 -2.54955254e+01 2.50678974e+01 | -1.65304439e+01 -2.54955254e+01 2.50678974e+01 3 4.24750449e-01 -5.02038923e+00 1.68371294e+01 | 4.24750449e-01 -5.02038923e+00 1.68371294e+01 4 -1.41831130e+01 2.20808469e+01 -2.75937334e+01 | -1.41831130e+01 2.20808469e+01 -2.75937334e+01 5 3.02888065e+01 8.43506777e+00 -1.43112934e+01 | 3.02888065e+01 8.43506777e+00 -1.43112934e+01 6 -1.65304439e+01 -2.54955254e+01 2.50678974e+01 | -1.65304439e+01 -2.54955254e+01 2.50678974e+01 7 4.24750449e-01 -5.02038923e+00 1.68371294e+01 | 4.24750449e-01 -5.02038923e+00 1.68371294e+01 8 -1.41831130e+01 2.20808469e+01 -2.75937334e+01 | -1.41831130e+01 2.20808469e+01 -2.75937334e+01 9 3.02888065e+01 8.43506777e+00 -1.43112934e+01 | 3.02888065e+01 8.43506777e+00 -1.43112934e+01 10 -1.65304439e+01 -2.54955254e+01 2.50678974e+01 | -1.65304439e+01 -2.54955254e+01 2.50678974e+01 11 4.24750449e-01 -5.02038923e+00 1.68371294e+01 | 4.24750449e-01 -5.02038923e+00 1.68371294e+01 12 -1.41831130e+01 2.20808469e+01 -2.75937334e+01 | -1.41831130e+01 2.20808469e+01 -2.75937334e+01 13 3.02888065e+01 8.43506777e+00 -1.43112934e+01 | 3.02888065e+01 8.43506777e+00 -1.43112934e+01 14 -1.65304439e+01 -2.54955254e+01 2.50678974e+01 | -1.65304439e+01 -2.54955254e+01 2.50678974e+01 15 4.24750449e-01 -5.02038923e+00 1.68371294e+01 | 4.24750449e-01 -5.02038923e+00 1.68371294e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.952579143339793 2^p V(r_1,...,r_N) = 7.95257914333978 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 4.33361781e+01 -8.26744510e+00 -1.11353968e+00 | 4.33361781e+01 -8.26744510e+00 -1.11353968e+00 1 -1.12708902e+01 -2.17228891e+01 -2.30413741e+01 | -1.12708902e+01 -2.17228891e+01 -2.30413741e+01 2 -2.93542012e+01 7.31588893e+01 -3.42873866e+00 | -2.93542012e+01 7.31588893e+01 -3.42873866e+00 3 -2.71108670e+00 -4.31685551e+01 2.75836525e+01 | -2.71108670e+00 -4.31685551e+01 2.75836525e+01 4 4.33361781e+01 -8.26744510e+00 -1.11353968e+00 | 4.33361781e+01 -8.26744510e+00 -1.11353968e+00 5 -1.12708902e+01 -2.17228891e+01 -2.30413741e+01 | -1.12708902e+01 -2.17228891e+01 -2.30413741e+01 6 -2.93542012e+01 7.31588893e+01 -3.42873866e+00 | -2.93542012e+01 7.31588893e+01 -3.42873866e+00 7 -2.71108670e+00 -4.31685551e+01 2.75836525e+01 | -2.71108670e+00 -4.31685551e+01 2.75836525e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.228537505373513 2^p V(r_1,...,r_N) = 19.228537505373488 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 -7.25336129e+00 -2.02383766e+00 -3.31332328e+00 | -7.25336129e+00 -2.02383766e+00 -3.31332328e+00 1 1.27247702e+00 -5.37682901e+00 -3.03374671e+01 | 1.27247702e+00 -5.37682901e+00 -3.03374671e+01 2 1.85896372e+01 -3.87388298e+00 1.86932004e+01 | 1.85896372e+01 -3.87388298e+00 1.86932004e+01 3 -1.26087529e+01 1.12745497e+01 1.49575900e+01 | -1.26087529e+01 1.12745497e+01 1.49575900e+01 4 -7.25336129e+00 -2.02383766e+00 -3.31332328e+00 | -7.25336129e+00 -2.02383766e+00 -3.31332328e+00 5 1.27247702e+00 -5.37682901e+00 -3.03374671e+01 | 1.27247702e+00 -5.37682901e+00 -3.03374671e+01 6 1.85896372e+01 -3.87388298e+00 1.86932004e+01 | 1.85896372e+01 -3.87388298e+00 1.86932004e+01 7 -1.26087529e+01 1.12745497e+01 1.49575900e+01 | -1.26087529e+01 1.12745497e+01 1.49575900e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe N, PBC = TTT (Configuration in file "config-FeN-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)) = -11.47433766244579 2^p V(r_1,...,r_N) = -11.474337662445809 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 -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 | -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 1 1.33524788e+00 3.46862448e-01 1.68710826e+00 | 1.33524788e+00 3.46862448e-01 1.68710826e+00 2 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 | 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 3 -3.74328721e-01 1.47156136e+00 3.10671481e-01 | -3.74328721e-01 1.47156136e+00 3.10671481e-01 4 -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 | -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 5 1.33524788e+00 3.46862448e-01 1.68710826e+00 | 1.33524788e+00 3.46862448e-01 1.68710826e+00 6 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 | 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 7 -3.74328721e-01 1.47156136e+00 3.10671481e-01 | -3.74328721e-01 1.47156136e+00 3.10671481e-01 8 -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 | -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 9 1.33524788e+00 3.46862448e-01 1.68710826e+00 | 1.33524788e+00 3.46862448e-01 1.68710826e+00 10 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 | 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 11 -3.74328721e-01 1.47156136e+00 3.10671481e-01 | -3.74328721e-01 1.47156136e+00 3.10671481e-01 12 -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 | -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 13 1.33524788e+00 3.46862448e-01 1.68710826e+00 | 1.33524788e+00 3.46862448e-01 1.68710826e+00 14 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 | 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 15 -3.74328721e-01 1.47156136e+00 3.10671481e-01 | -3.74328721e-01 1.47156136e+00 3.10671481e-01 16 -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 | -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 17 1.33524788e+00 3.46862448e-01 1.68710826e+00 | 1.33524788e+00 3.46862448e-01 1.68710826e+00 18 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 | 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 19 -3.74328721e-01 1.47156136e+00 3.10671481e-01 | -3.74328721e-01 1.47156136e+00 3.10671481e-01 20 -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 | -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 21 1.33524788e+00 3.46862448e-01 1.68710826e+00 | 1.33524788e+00 3.46862448e-01 1.68710826e+00 22 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 | 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 23 -3.74328721e-01 1.47156136e+00 3.10671481e-01 | -3.74328721e-01 1.47156136e+00 3.10671481e-01 24 -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 | -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 25 1.33524788e+00 3.46862448e-01 1.68710826e+00 | 1.33524788e+00 3.46862448e-01 1.68710826e+00 26 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 | 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 27 -3.74328721e-01 1.47156136e+00 3.10671481e-01 | -3.74328721e-01 1.47156136e+00 3.10671481e-01 28 -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 | -1.40983200e+00 -9.81133646e-01 -3.78937024e-01 29 1.33524788e+00 3.46862448e-01 1.68710826e+00 | 1.33524788e+00 3.46862448e-01 1.68710826e+00 30 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 | 4.48912846e-01 -8.37290159e-01 -1.61884272e+00 31 -3.74328721e-01 1.47156136e+00 3.10671481e-01 | -3.74328721e-01 1.47156136e+00 3.10671481e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe N, PBC = TTF (Configuration in file "config-FeN-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.36480377384693 2^p V(r_1,...,r_N) = -9.364803773846935 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 3.01054058e+00 5.58754855e+00 -1.38968163e+01 | 3.01054058e+00 5.58754855e+00 -1.38968163e+01 1 -1.25551344e+01 -1.84448165e+00 -1.37739034e+01 | -1.25551344e+01 -1.84448165e+00 -1.37739034e+01 2 6.90526294e-03 3.90410815e+00 6.63311435e+00 | 6.90526294e-03 3.90410815e+00 6.63311435e+00 3 9.53768856e+00 -7.64717505e+00 2.10376053e+01 | 9.53768856e+00 -7.64717505e+00 2.10376053e+01 4 3.01054058e+00 5.58754855e+00 -1.38968163e+01 | 3.01054058e+00 5.58754855e+00 -1.38968163e+01 5 -1.25551344e+01 -1.84448165e+00 -1.37739034e+01 | -1.25551344e+01 -1.84448165e+00 -1.37739034e+01 6 6.90526294e-03 3.90410815e+00 6.63311435e+00 | 6.90526294e-03 3.90410815e+00 6.63311435e+00 7 9.53768856e+00 -7.64717505e+00 2.10376053e+01 | 9.53768856e+00 -7.64717505e+00 2.10376053e+01 8 3.01054058e+00 5.58754855e+00 -1.38968163e+01 | 3.01054058e+00 5.58754855e+00 -1.38968163e+01 9 -1.25551344e+01 -1.84448165e+00 -1.37739034e+01 | -1.25551344e+01 -1.84448165e+00 -1.37739034e+01 10 6.90526294e-03 3.90410815e+00 6.63311435e+00 | 6.90526294e-03 3.90410815e+00 6.63311435e+00 11 9.53768856e+00 -7.64717505e+00 2.10376053e+01 | 9.53768856e+00 -7.64717505e+00 2.10376053e+01 12 3.01054058e+00 5.58754855e+00 -1.38968163e+01 | 3.01054058e+00 5.58754855e+00 -1.38968163e+01 13 -1.25551344e+01 -1.84448165e+00 -1.37739034e+01 | -1.25551344e+01 -1.84448165e+00 -1.37739034e+01 14 6.90526294e-03 3.90410815e+00 6.63311435e+00 | 6.90526294e-03 3.90410815e+00 6.63311435e+00 15 9.53768856e+00 -7.64717505e+00 2.10376053e+01 | 9.53768856e+00 -7.64717505e+00 2.10376053e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe N, PBC = TFT (Configuration in file "config-FeN-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)) = -29.105994158718094 2^p V(r_1,...,r_N) = -29.105994158718058 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 -2.10136719e+00 -5.70476676e+00 2.01357228e-01 | -2.10136719e+00 -5.70476676e+00 2.01357228e-01 1 1.95897329e+00 2.13596678e+00 4.80065923e+00 | 1.95897329e+00 2.13596678e+00 4.80065923e+00 2 2.05536090e+00 -9.38907382e-01 -5.26723745e+00 | 2.05536090e+00 -9.38907382e-01 -5.26723745e+00 3 -1.91296700e+00 4.50770736e+00 2.65220994e-01 | -1.91296700e+00 4.50770736e+00 2.65220994e-01 4 -2.10136719e+00 -5.70476676e+00 2.01357228e-01 | -2.10136719e+00 -5.70476676e+00 2.01357228e-01 5 1.95897329e+00 2.13596678e+00 4.80065923e+00 | 1.95897329e+00 2.13596678e+00 4.80065923e+00 6 2.05536090e+00 -9.38907382e-01 -5.26723745e+00 | 2.05536090e+00 -9.38907382e-01 -5.26723745e+00 7 -1.91296700e+00 4.50770736e+00 2.65220994e-01 | -1.91296700e+00 4.50770736e+00 2.65220994e-01 8 -2.10136719e+00 -5.70476676e+00 2.01357228e-01 | -2.10136719e+00 -5.70476676e+00 2.01357228e-01 9 1.95897329e+00 2.13596678e+00 4.80065923e+00 | 1.95897329e+00 2.13596678e+00 4.80065923e+00 10 2.05536090e+00 -9.38907382e-01 -5.26723745e+00 | 2.05536090e+00 -9.38907382e-01 -5.26723745e+00 11 -1.91296700e+00 4.50770736e+00 2.65220994e-01 | -1.91296700e+00 4.50770736e+00 2.65220994e-01 12 -2.10136719e+00 -5.70476676e+00 2.01357228e-01 | -2.10136719e+00 -5.70476676e+00 2.01357228e-01 13 1.95897329e+00 2.13596678e+00 4.80065923e+00 | 1.95897329e+00 2.13596678e+00 4.80065923e+00 14 2.05536090e+00 -9.38907382e-01 -5.26723745e+00 | 2.05536090e+00 -9.38907382e-01 -5.26723745e+00 15 -1.91296700e+00 4.50770736e+00 2.65220994e-01 | -1.91296700e+00 4.50770736e+00 2.65220994e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe N, PBC = TFF (Configuration in file "config-FeN-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.871941143901047 2^p V(r_1,...,r_N) = -18.87194114390105 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 -1.50594604e+00 -1.58083186e+00 -2.88842110e+00 | -1.50594604e+00 -1.58083186e+00 -2.88842110e+00 1 1.37290655e+00 4.54994304e+00 -4.74185559e+00 | 1.37290655e+00 4.54994304e+00 -4.74185559e+00 2 1.56369877e+00 -5.43387437e+00 5.21150287e+00 | 1.56369877e+00 -5.43387437e+00 5.21150287e+00 3 -1.43065928e+00 2.46476320e+00 2.41877383e+00 | -1.43065928e+00 2.46476320e+00 2.41877383e+00 4 -1.50594604e+00 -1.58083186e+00 -2.88842110e+00 | -1.50594604e+00 -1.58083186e+00 -2.88842110e+00 5 1.37290655e+00 4.54994304e+00 -4.74185559e+00 | 1.37290655e+00 4.54994304e+00 -4.74185559e+00 6 1.56369877e+00 -5.43387437e+00 5.21150287e+00 | 1.56369877e+00 -5.43387437e+00 5.21150287e+00 7 -1.43065928e+00 2.46476320e+00 2.41877383e+00 | -1.43065928e+00 2.46476320e+00 2.41877383e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe N, PBC = FTT (Configuration in file "config-FeN-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)) = -29.586125579992963 2^p V(r_1,...,r_N) = -29.586125579992938 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 -1.59604061e+01 -1.50870461e+00 -6.06956283e+00 | -1.59604061e+01 -1.50870461e+00 -6.06956283e+00 1 1.10911105e+01 7.25201315e+00 -9.61737434e-02 | 1.10911105e+01 7.25201315e+00 -9.61737434e-02 2 1.23012180e+01 -1.44436265e+00 2.25788802e+00 | 1.23012180e+01 -1.44436265e+00 2.25788802e+00 3 -7.43192229e+00 -4.29894589e+00 3.90784855e+00 | -7.43192229e+00 -4.29894589e+00 3.90784855e+00 4 -1.59604061e+01 -1.50870461e+00 -6.06956283e+00 | -1.59604061e+01 -1.50870461e+00 -6.06956283e+00 5 1.10911105e+01 7.25201315e+00 -9.61737434e-02 | 1.10911105e+01 7.25201315e+00 -9.61737434e-02 6 1.23012180e+01 -1.44436265e+00 2.25788802e+00 | 1.23012180e+01 -1.44436265e+00 2.25788802e+00 7 -7.43192229e+00 -4.29894589e+00 3.90784855e+00 | -7.43192229e+00 -4.29894589e+00 3.90784855e+00 8 -1.59604061e+01 -1.50870461e+00 -6.06956283e+00 | -1.59604061e+01 -1.50870461e+00 -6.06956283e+00 9 1.10911105e+01 7.25201315e+00 -9.61737434e-02 | 1.10911105e+01 7.25201315e+00 -9.61737434e-02 10 1.23012180e+01 -1.44436265e+00 2.25788802e+00 | 1.23012180e+01 -1.44436265e+00 2.25788802e+00 11 -7.43192229e+00 -4.29894589e+00 3.90784855e+00 | -7.43192229e+00 -4.29894589e+00 3.90784855e+00 12 -1.59604061e+01 -1.50870461e+00 -6.06956283e+00 | -1.59604061e+01 -1.50870461e+00 -6.06956283e+00 13 1.10911105e+01 7.25201315e+00 -9.61737434e-02 | 1.10911105e+01 7.25201315e+00 -9.61737434e-02 14 1.23012180e+01 -1.44436265e+00 2.25788802e+00 | 1.23012180e+01 -1.44436265e+00 2.25788802e+00 15 -7.43192229e+00 -4.29894589e+00 3.90784855e+00 | -7.43192229e+00 -4.29894589e+00 3.90784855e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe N, PBC = FTF (Configuration in file "config-FeN-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)) = -16.464839232810068 2^p V(r_1,...,r_N) = -16.464839232810064 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 1.46355045e+00 3.02918686e+00 -3.63595042e+00 | 1.46355045e+00 3.02918686e+00 -3.63595042e+00 1 -2.66697654e+00 -5.74347237e-01 -4.49139573e+00 | -2.66697654e+00 -5.74347237e-01 -4.49139573e+00 2 -1.21032778e+00 -1.45808696e-01 4.59758175e+00 | -1.21032778e+00 -1.45808696e-01 4.59758175e+00 3 2.41375386e+00 -2.30903093e+00 3.52976440e+00 | 2.41375386e+00 -2.30903093e+00 3.52976440e+00 4 1.46355045e+00 3.02918686e+00 -3.63595042e+00 | 1.46355045e+00 3.02918686e+00 -3.63595042e+00 5 -2.66697654e+00 -5.74347237e-01 -4.49139573e+00 | -2.66697654e+00 -5.74347237e-01 -4.49139573e+00 6 -1.21032778e+00 -1.45808696e-01 4.59758175e+00 | -1.21032778e+00 -1.45808696e-01 4.59758175e+00 7 2.41375386e+00 -2.30903093e+00 3.52976440e+00 | 2.41375386e+00 -2.30903093e+00 3.52976440e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe N, PBC = FFT (Configuration in file "config-FeN-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)) = -11.986983372560239 2^p V(r_1,...,r_N) = -11.986983372560246 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 -2.02114005e+00 -7.46866766e+00 -2.23035589e+00 | -2.02114005e+00 -7.46866766e+00 -2.23035589e+00 1 2.66632816e+00 8.40999895e+00 -1.81186793e+00 | 2.66632816e+00 8.40999895e+00 -1.81186793e+00 2 -5.44325367e-02 -5.43728140e+00 -2.18337485e-02 | -5.44325367e-02 -5.43728140e+00 -2.18337485e-02 3 -5.90755577e-01 4.49595010e+00 4.06405757e+00 | -5.90755577e-01 4.49595010e+00 4.06405757e+00 4 -2.02114005e+00 -7.46866766e+00 -2.23035589e+00 | -2.02114005e+00 -7.46866766e+00 -2.23035589e+00 5 2.66632816e+00 8.40999895e+00 -1.81186793e+00 | 2.66632816e+00 8.40999895e+00 -1.81186793e+00 6 -5.44325367e-02 -5.43728140e+00 -2.18337485e-02 | -5.44325367e-02 -5.43728140e+00 -2.18337485e-02 7 -5.90755577e-01 4.49595010e+00 4.06405757e+00 | -5.90755577e-01 4.49595010e+00 4.06405757e+00 ------------------------------------------------------------------------------------------------------------------------ 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.