!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeJang_2007_FeH__MO_095610951957_000 Supported species : Fe H 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 = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.4272814192936085 2^p V(r_1,...,r_N) = -4.427281419293628 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 4.39114637e-01 -7.21114100e-01 1.31260124e-01 | 4.39114637e-01 -7.21114100e-01 1.31260124e-01 1 -3.06101743e-01 4.52772989e-01 -9.39666164e-01 | -3.06101743e-01 4.52772989e-01 -9.39666164e-01 2 -1.35193793e-01 -3.43559316e-01 8.80135522e-01 | -1.35193793e-01 -3.43559316e-01 8.80135522e-01 3 2.18089964e-03 6.11900427e-01 -7.17294824e-02 | 2.18089964e-03 6.11900427e-01 -7.17294824e-02 4 4.39114637e-01 -7.21114100e-01 1.31260124e-01 | 4.39114637e-01 -7.21114100e-01 1.31260124e-01 5 -3.06101743e-01 4.52772989e-01 -9.39666164e-01 | -3.06101743e-01 4.52772989e-01 -9.39666164e-01 6 -1.35193793e-01 -3.43559316e-01 8.80135522e-01 | -1.35193793e-01 -3.43559316e-01 8.80135522e-01 7 2.18089964e-03 6.11900427e-01 -7.17294824e-02 | 2.18089964e-03 6.11900427e-01 -7.17294824e-02 8 4.39114637e-01 -7.21114100e-01 1.31260124e-01 | 4.39114637e-01 -7.21114100e-01 1.31260124e-01 9 -3.06101743e-01 4.52772989e-01 -9.39666164e-01 | -3.06101743e-01 4.52772989e-01 -9.39666164e-01 10 -1.35193793e-01 -3.43559316e-01 8.80135522e-01 | -1.35193793e-01 -3.43559316e-01 8.80135522e-01 11 2.18089964e-03 6.11900427e-01 -7.17294824e-02 | 2.18089964e-03 6.11900427e-01 -7.17294824e-02 12 4.39114637e-01 -7.21114100e-01 1.31260124e-01 | 4.39114637e-01 -7.21114100e-01 1.31260124e-01 13 -3.06101743e-01 4.52772989e-01 -9.39666164e-01 | -3.06101743e-01 4.52772989e-01 -9.39666164e-01 14 -1.35193793e-01 -3.43559316e-01 8.80135522e-01 | -1.35193793e-01 -3.43559316e-01 8.80135522e-01 15 2.18089964e-03 6.11900427e-01 -7.17294824e-02 | 2.18089964e-03 6.11900427e-01 -7.17294824e-02 16 4.39114637e-01 -7.21114100e-01 1.31260124e-01 | 4.39114637e-01 -7.21114100e-01 1.31260124e-01 17 -3.06101743e-01 4.52772989e-01 -9.39666164e-01 | -3.06101743e-01 4.52772989e-01 -9.39666164e-01 18 -1.35193793e-01 -3.43559316e-01 8.80135522e-01 | -1.35193793e-01 -3.43559316e-01 8.80135522e-01 19 2.18089964e-03 6.11900427e-01 -7.17294824e-02 | 2.18089964e-03 6.11900427e-01 -7.17294824e-02 20 4.39114637e-01 -7.21114100e-01 1.31260124e-01 | 4.39114637e-01 -7.21114100e-01 1.31260124e-01 21 -3.06101743e-01 4.52772989e-01 -9.39666164e-01 | -3.06101743e-01 4.52772989e-01 -9.39666164e-01 22 -1.35193793e-01 -3.43559316e-01 8.80135522e-01 | -1.35193793e-01 -3.43559316e-01 8.80135522e-01 23 2.18089964e-03 6.11900427e-01 -7.17294824e-02 | 2.18089964e-03 6.11900427e-01 -7.17294824e-02 24 4.39114637e-01 -7.21114100e-01 1.31260124e-01 | 4.39114637e-01 -7.21114100e-01 1.31260124e-01 25 -3.06101743e-01 4.52772989e-01 -9.39666164e-01 | -3.06101743e-01 4.52772989e-01 -9.39666164e-01 26 -1.35193793e-01 -3.43559316e-01 8.80135522e-01 | -1.35193793e-01 -3.43559316e-01 8.80135522e-01 27 2.18089964e-03 6.11900427e-01 -7.17294824e-02 | 2.18089964e-03 6.11900427e-01 -7.17294824e-02 28 4.39114637e-01 -7.21114100e-01 1.31260124e-01 | 4.39114637e-01 -7.21114100e-01 1.31260124e-01 29 -3.06101743e-01 4.52772989e-01 -9.39666164e-01 | -3.06101743e-01 4.52772989e-01 -9.39666164e-01 30 -1.35193793e-01 -3.43559316e-01 8.80135522e-01 | -1.35193793e-01 -3.43559316e-01 8.80135522e-01 31 2.18089964e-03 6.11900427e-01 -7.17294824e-02 | 2.18089964e-03 6.11900427e-01 -7.17294824e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.491809765407191 2^p V(r_1,...,r_N) = -6.4918097654071865 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 6.16450100e-01 -2.55363733e+00 1.68601164e-01 | 6.16450100e-01 -2.55363733e+00 1.68601164e-01 1 -1.05405229e+00 3.43940721e+00 8.59258022e-01 | -1.05405229e+00 3.43940721e+00 8.59258022e-01 2 7.67490932e-01 -1.44968825e+00 -5.71420177e-01 | 7.67490932e-01 -1.44968825e+00 -5.71420177e-01 3 -3.29888741e-01 5.63918370e-01 -4.56439009e-01 | -3.29888741e-01 5.63918370e-01 -4.56439009e-01 4 6.16450100e-01 -2.55363733e+00 1.68601164e-01 | 6.16450100e-01 -2.55363733e+00 1.68601164e-01 5 -1.05405229e+00 3.43940721e+00 8.59258022e-01 | -1.05405229e+00 3.43940721e+00 8.59258022e-01 6 7.67490932e-01 -1.44968825e+00 -5.71420177e-01 | 7.67490932e-01 -1.44968825e+00 -5.71420177e-01 7 -3.29888741e-01 5.63918370e-01 -4.56439009e-01 | -3.29888741e-01 5.63918370e-01 -4.56439009e-01 8 6.16450100e-01 -2.55363733e+00 1.68601164e-01 | 6.16450100e-01 -2.55363733e+00 1.68601164e-01 9 -1.05405229e+00 3.43940721e+00 8.59258022e-01 | -1.05405229e+00 3.43940721e+00 8.59258022e-01 10 7.67490932e-01 -1.44968825e+00 -5.71420177e-01 | 7.67490932e-01 -1.44968825e+00 -5.71420177e-01 11 -3.29888741e-01 5.63918370e-01 -4.56439009e-01 | -3.29888741e-01 5.63918370e-01 -4.56439009e-01 12 6.16450100e-01 -2.55363733e+00 1.68601164e-01 | 6.16450100e-01 -2.55363733e+00 1.68601164e-01 13 -1.05405229e+00 3.43940721e+00 8.59258022e-01 | -1.05405229e+00 3.43940721e+00 8.59258022e-01 14 7.67490932e-01 -1.44968825e+00 -5.71420177e-01 | 7.67490932e-01 -1.44968825e+00 -5.71420177e-01 15 -3.29888741e-01 5.63918370e-01 -4.56439009e-01 | -3.29888741e-01 5.63918370e-01 -4.56439009e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.431662472101038 2^p V(r_1,...,r_N) = -2.431662472101037 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 2.41683978e-01 2.74194947e-01 1.15983646e-01 | 2.41683978e-01 2.74194947e-01 1.15983646e-01 1 2.53532378e-01 -1.16179851e-01 8.10996106e-01 | 2.53532378e-01 -1.16179851e-01 8.10996106e-01 2 -3.43359355e-01 4.20243610e-02 -2.85663861e-01 | -3.43359355e-01 4.20243610e-02 -2.85663861e-01 3 -1.51857002e-01 -2.00039457e-01 -6.41315892e-01 | -1.51857002e-01 -2.00039457e-01 -6.41315892e-01 4 2.41683978e-01 2.74194947e-01 1.15983646e-01 | 2.41683978e-01 2.74194947e-01 1.15983646e-01 5 2.53532378e-01 -1.16179851e-01 8.10996106e-01 | 2.53532378e-01 -1.16179851e-01 8.10996106e-01 6 -3.43359355e-01 4.20243610e-02 -2.85663861e-01 | -3.43359355e-01 4.20243610e-02 -2.85663861e-01 7 -1.51857002e-01 -2.00039457e-01 -6.41315892e-01 | -1.51857002e-01 -2.00039457e-01 -6.41315892e-01 8 2.41683978e-01 2.74194947e-01 1.15983646e-01 | 2.41683978e-01 2.74194947e-01 1.15983646e-01 9 2.53532378e-01 -1.16179851e-01 8.10996106e-01 | 2.53532378e-01 -1.16179851e-01 8.10996106e-01 10 -3.43359355e-01 4.20243610e-02 -2.85663861e-01 | -3.43359355e-01 4.20243610e-02 -2.85663861e-01 11 -1.51857002e-01 -2.00039457e-01 -6.41315892e-01 | -1.51857002e-01 -2.00039457e-01 -6.41315892e-01 12 2.41683978e-01 2.74194947e-01 1.15983646e-01 | 2.41683978e-01 2.74194947e-01 1.15983646e-01 13 2.53532378e-01 -1.16179851e-01 8.10996106e-01 | 2.53532378e-01 -1.16179851e-01 8.10996106e-01 14 -3.43359355e-01 4.20243610e-02 -2.85663861e-01 | -3.43359355e-01 4.20243610e-02 -2.85663861e-01 15 -1.51857002e-01 -2.00039457e-01 -6.41315892e-01 | -1.51857002e-01 -2.00039457e-01 -6.41315892e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.918552668935146 2^p V(r_1,...,r_N) = -1.9185526689351455 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 9.30192357e-01 7.52104233e-01 4.86283403e-01 | 9.30192357e-01 7.52104233e-01 4.86283403e-01 1 -1.15794956e+00 -4.67726525e-01 4.26277974e-01 | -1.15794956e+00 -4.67726525e-01 4.26277974e-01 2 -6.26746013e-01 3.30812175e-01 -5.22776559e-01 | -6.26746013e-01 3.30812175e-01 -5.22776559e-01 3 8.54503211e-01 -6.15189883e-01 -3.89784819e-01 | 8.54503211e-01 -6.15189883e-01 -3.89784819e-01 4 9.30192357e-01 7.52104233e-01 4.86283403e-01 | 9.30192357e-01 7.52104233e-01 4.86283403e-01 5 -1.15794956e+00 -4.67726525e-01 4.26277974e-01 | -1.15794956e+00 -4.67726525e-01 4.26277974e-01 6 -6.26746013e-01 3.30812175e-01 -5.22776559e-01 | -6.26746013e-01 3.30812175e-01 -5.22776559e-01 7 8.54503211e-01 -6.15189883e-01 -3.89784819e-01 | 8.54503211e-01 -6.15189883e-01 -3.89784819e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.007792062272026 2^p V(r_1,...,r_N) = -5.007792062272033 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 -1.69652678e-01 1.84128060e-01 1.02880184e+00 | -1.69652678e-01 1.84128060e-01 1.02880184e+00 1 -6.71007190e-01 2.26077851e-01 1.48306330e+00 | -6.71007190e-01 2.26077851e-01 1.48306330e+00 2 -5.49225443e-01 4.53579369e-01 -5.20391807e-01 | -5.49225443e-01 4.53579369e-01 -5.20391807e-01 3 1.38988531e+00 -8.63785280e-01 -1.99147333e+00 | 1.38988531e+00 -8.63785280e-01 -1.99147333e+00 4 -1.69652678e-01 1.84128060e-01 1.02880184e+00 | -1.69652678e-01 1.84128060e-01 1.02880184e+00 5 -6.71007190e-01 2.26077851e-01 1.48306330e+00 | -6.71007190e-01 2.26077851e-01 1.48306330e+00 6 -5.49225443e-01 4.53579369e-01 -5.20391807e-01 | -5.49225443e-01 4.53579369e-01 -5.20391807e-01 7 1.38988531e+00 -8.63785280e-01 -1.99147333e+00 | 1.38988531e+00 -8.63785280e-01 -1.99147333e+00 8 -1.69652678e-01 1.84128060e-01 1.02880184e+00 | -1.69652678e-01 1.84128060e-01 1.02880184e+00 9 -6.71007190e-01 2.26077851e-01 1.48306330e+00 | -6.71007190e-01 2.26077851e-01 1.48306330e+00 10 -5.49225443e-01 4.53579369e-01 -5.20391807e-01 | -5.49225443e-01 4.53579369e-01 -5.20391807e-01 11 1.38988531e+00 -8.63785280e-01 -1.99147333e+00 | 1.38988531e+00 -8.63785280e-01 -1.99147333e+00 12 -1.69652678e-01 1.84128060e-01 1.02880184e+00 | -1.69652678e-01 1.84128060e-01 1.02880184e+00 13 -6.71007190e-01 2.26077851e-01 1.48306330e+00 | -6.71007190e-01 2.26077851e-01 1.48306330e+00 14 -5.49225443e-01 4.53579369e-01 -5.20391807e-01 | -5.49225443e-01 4.53579369e-01 -5.20391807e-01 15 1.38988531e+00 -8.63785280e-01 -1.99147333e+00 | 1.38988531e+00 -8.63785280e-01 -1.99147333e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.8109368746972532 2^p V(r_1,...,r_N) = -1.8109368746972527 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 6.16031622e-01 6.49732022e-01 1.21229866e+00 | 6.16031622e-01 6.49732022e-01 1.21229866e+00 1 -2.87499513e-01 4.19489535e-01 3.83208052e-01 | -2.87499513e-01 4.19489535e-01 3.83208052e-01 2 -3.69119345e-01 -4.54708107e-01 -7.57387947e-01 | -3.69119345e-01 -4.54708107e-01 -7.57387947e-01 3 4.05872365e-02 -6.14513450e-01 -8.38118766e-01 | 4.05872365e-02 -6.14513450e-01 -8.38118766e-01 4 6.16031622e-01 6.49732022e-01 1.21229866e+00 | 6.16031622e-01 6.49732022e-01 1.21229866e+00 5 -2.87499513e-01 4.19489535e-01 3.83208052e-01 | -2.87499513e-01 4.19489535e-01 3.83208052e-01 6 -3.69119345e-01 -4.54708107e-01 -7.57387947e-01 | -3.69119345e-01 -4.54708107e-01 -7.57387947e-01 7 4.05872365e-02 -6.14513450e-01 -8.38118766e-01 | 4.05872365e-02 -6.14513450e-01 -8.38118766e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.293820415378306 2^p V(r_1,...,r_N) = -2.2938204153783057 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 9.58326771e-01 2.33141615e-01 7.69132103e-01 | 9.58326771e-01 2.33141615e-01 7.69132103e-01 1 -2.08820512e-01 -4.20074090e-01 -8.71390511e-02 | -2.08820512e-01 -4.20074090e-01 -8.71390511e-02 2 -1.53781985e+00 5.82320264e-01 -8.68664049e-01 | -1.53781985e+00 5.82320264e-01 -8.68664049e-01 3 7.88313593e-01 -3.95387788e-01 1.86670998e-01 | 7.88313593e-01 -3.95387788e-01 1.86670998e-01 4 9.58326771e-01 2.33141615e-01 7.69132103e-01 | 9.58326771e-01 2.33141615e-01 7.69132103e-01 5 -2.08820512e-01 -4.20074090e-01 -8.71390511e-02 | -2.08820512e-01 -4.20074090e-01 -8.71390511e-02 6 -1.53781985e+00 5.82320264e-01 -8.68664049e-01 | -1.53781985e+00 5.82320264e-01 -8.68664049e-01 7 7.88313593e-01 -3.95387788e-01 1.86670998e-01 | 7.88313593e-01 -3.95387788e-01 1.86670998e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = TTT (Configuration in file "config-FeH-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)) = -73.96237826177544 2^p V(r_1,...,r_N) = -73.96237826177551 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 -2.07464761e+00 2.20296986e+00 1.45681948e+00 | -2.07464761e+00 2.20296986e+00 1.45681948e+00 1 2.49414589e+00 -9.69680272e-01 1.00871054e+00 | 2.49414589e+00 -9.69680272e-01 1.00871054e+00 2 3.10455880e+00 1.59140307e+00 -4.97175833e+00 | 3.10455880e+00 1.59140307e+00 -4.97175833e+00 3 -3.52405709e+00 -2.82469267e+00 2.50622831e+00 | -3.52405709e+00 -2.82469267e+00 2.50622831e+00 4 -2.07464761e+00 2.20296986e+00 1.45681948e+00 | -2.07464761e+00 2.20296986e+00 1.45681948e+00 5 2.49414589e+00 -9.69680272e-01 1.00871054e+00 | 2.49414589e+00 -9.69680272e-01 1.00871054e+00 6 3.10455880e+00 1.59140307e+00 -4.97175833e+00 | 3.10455880e+00 1.59140307e+00 -4.97175833e+00 7 -3.52405709e+00 -2.82469267e+00 2.50622831e+00 | -3.52405709e+00 -2.82469267e+00 2.50622831e+00 8 -2.07464761e+00 2.20296986e+00 1.45681948e+00 | -2.07464761e+00 2.20296986e+00 1.45681948e+00 9 2.49414589e+00 -9.69680272e-01 1.00871054e+00 | 2.49414589e+00 -9.69680272e-01 1.00871054e+00 10 3.10455880e+00 1.59140307e+00 -4.97175833e+00 | 3.10455880e+00 1.59140307e+00 -4.97175833e+00 11 -3.52405709e+00 -2.82469267e+00 2.50622831e+00 | -3.52405709e+00 -2.82469267e+00 2.50622831e+00 12 -2.07464761e+00 2.20296986e+00 1.45681948e+00 | -2.07464761e+00 2.20296986e+00 1.45681948e+00 13 2.49414589e+00 -9.69680272e-01 1.00871054e+00 | 2.49414589e+00 -9.69680272e-01 1.00871054e+00 14 3.10455880e+00 1.59140307e+00 -4.97175833e+00 | 3.10455880e+00 1.59140307e+00 -4.97175833e+00 15 -3.52405709e+00 -2.82469267e+00 2.50622831e+00 | -3.52405709e+00 -2.82469267e+00 2.50622831e+00 16 -2.07464761e+00 2.20296986e+00 1.45681948e+00 | -2.07464761e+00 2.20296986e+00 1.45681948e+00 17 2.49414589e+00 -9.69680272e-01 1.00871054e+00 | 2.49414589e+00 -9.69680272e-01 1.00871054e+00 18 3.10455880e+00 1.59140307e+00 -4.97175833e+00 | 3.10455880e+00 1.59140307e+00 -4.97175833e+00 19 -3.52405709e+00 -2.82469267e+00 2.50622831e+00 | -3.52405709e+00 -2.82469267e+00 2.50622831e+00 20 -2.07464761e+00 2.20296986e+00 1.45681948e+00 | -2.07464761e+00 2.20296986e+00 1.45681948e+00 21 2.49414589e+00 -9.69680272e-01 1.00871054e+00 | 2.49414589e+00 -9.69680272e-01 1.00871054e+00 22 3.10455880e+00 1.59140307e+00 -4.97175833e+00 | 3.10455880e+00 1.59140307e+00 -4.97175833e+00 23 -3.52405709e+00 -2.82469267e+00 2.50622831e+00 | -3.52405709e+00 -2.82469267e+00 2.50622831e+00 24 -2.07464761e+00 2.20296986e+00 1.45681948e+00 | -2.07464761e+00 2.20296986e+00 1.45681948e+00 25 2.49414589e+00 -9.69680272e-01 1.00871054e+00 | 2.49414589e+00 -9.69680272e-01 1.00871054e+00 26 3.10455880e+00 1.59140307e+00 -4.97175833e+00 | 3.10455880e+00 1.59140307e+00 -4.97175833e+00 27 -3.52405709e+00 -2.82469267e+00 2.50622831e+00 | -3.52405709e+00 -2.82469267e+00 2.50622831e+00 28 -2.07464761e+00 2.20296986e+00 1.45681948e+00 | -2.07464761e+00 2.20296986e+00 1.45681948e+00 29 2.49414589e+00 -9.69680272e-01 1.00871054e+00 | 2.49414589e+00 -9.69680272e-01 1.00871054e+00 30 3.10455880e+00 1.59140307e+00 -4.97175833e+00 | 3.10455880e+00 1.59140307e+00 -4.97175833e+00 31 -3.52405709e+00 -2.82469267e+00 2.50622831e+00 | -3.52405709e+00 -2.82469267e+00 2.50622831e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = TTF (Configuration in file "config-FeH-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)) = -32.97512698608123 2^p V(r_1,...,r_N) = -32.97512698608125 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 1.64040671e+00 1.61797388e+00 3.33854862e+00 | 1.64040671e+00 1.61797388e+00 3.33854862e+00 1 -1.73318471e+00 -1.55330456e+00 -5.26678496e-01 | -1.73318471e+00 -1.55330456e+00 -5.26678496e-01 2 4.98338281e-01 -2.40694243e+00 -1.38772200e+00 | 4.98338281e-01 -2.40694243e+00 -1.38772200e+00 3 -4.05560273e-01 2.34227311e+00 -1.42414812e+00 | -4.05560273e-01 2.34227311e+00 -1.42414812e+00 4 1.64040671e+00 1.61797388e+00 3.33854862e+00 | 1.64040671e+00 1.61797388e+00 3.33854862e+00 5 -1.73318471e+00 -1.55330456e+00 -5.26678496e-01 | -1.73318471e+00 -1.55330456e+00 -5.26678496e-01 6 4.98338281e-01 -2.40694243e+00 -1.38772200e+00 | 4.98338281e-01 -2.40694243e+00 -1.38772200e+00 7 -4.05560273e-01 2.34227311e+00 -1.42414812e+00 | -4.05560273e-01 2.34227311e+00 -1.42414812e+00 8 1.64040671e+00 1.61797388e+00 3.33854862e+00 | 1.64040671e+00 1.61797388e+00 3.33854862e+00 9 -1.73318471e+00 -1.55330456e+00 -5.26678496e-01 | -1.73318471e+00 -1.55330456e+00 -5.26678496e-01 10 4.98338281e-01 -2.40694243e+00 -1.38772200e+00 | 4.98338281e-01 -2.40694243e+00 -1.38772200e+00 11 -4.05560273e-01 2.34227311e+00 -1.42414812e+00 | -4.05560273e-01 2.34227311e+00 -1.42414812e+00 12 1.64040671e+00 1.61797388e+00 3.33854862e+00 | 1.64040671e+00 1.61797388e+00 3.33854862e+00 13 -1.73318471e+00 -1.55330456e+00 -5.26678496e-01 | -1.73318471e+00 -1.55330456e+00 -5.26678496e-01 14 4.98338281e-01 -2.40694243e+00 -1.38772200e+00 | 4.98338281e-01 -2.40694243e+00 -1.38772200e+00 15 -4.05560273e-01 2.34227311e+00 -1.42414812e+00 | -4.05560273e-01 2.34227311e+00 -1.42414812e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = TFT (Configuration in file "config-FeH-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)) = -22.515471497466383 2^p V(r_1,...,r_N) = -22.515471497466397 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 -2.12460045e+00 -6.01637091e-01 -7.38251814e-01 | -2.12460045e+00 -6.01637091e-01 -7.38251814e-01 1 3.53897343e+00 2.37481161e+00 5.41038219e+00 | 3.53897343e+00 2.37481161e+00 5.41038219e+00 2 1.08413847e+01 -1.12646455e+01 1.58113462e+00 | 1.08413847e+01 -1.12646455e+01 1.58113462e+00 3 -1.22557577e+01 9.49147102e+00 -6.25326499e+00 | -1.22557577e+01 9.49147102e+00 -6.25326499e+00 4 -2.12460045e+00 -6.01637091e-01 -7.38251814e-01 | -2.12460045e+00 -6.01637091e-01 -7.38251814e-01 5 3.53897343e+00 2.37481161e+00 5.41038219e+00 | 3.53897343e+00 2.37481161e+00 5.41038219e+00 6 1.08413847e+01 -1.12646455e+01 1.58113462e+00 | 1.08413847e+01 -1.12646455e+01 1.58113462e+00 7 -1.22557577e+01 9.49147102e+00 -6.25326499e+00 | -1.22557577e+01 9.49147102e+00 -6.25326499e+00 8 -2.12460045e+00 -6.01637091e-01 -7.38251814e-01 | -2.12460045e+00 -6.01637091e-01 -7.38251814e-01 9 3.53897343e+00 2.37481161e+00 5.41038219e+00 | 3.53897343e+00 2.37481161e+00 5.41038219e+00 10 1.08413847e+01 -1.12646455e+01 1.58113462e+00 | 1.08413847e+01 -1.12646455e+01 1.58113462e+00 11 -1.22557577e+01 9.49147102e+00 -6.25326499e+00 | -1.22557577e+01 9.49147102e+00 -6.25326499e+00 12 -2.12460045e+00 -6.01637091e-01 -7.38251814e-01 | -2.12460045e+00 -6.01637091e-01 -7.38251814e-01 13 3.53897343e+00 2.37481161e+00 5.41038219e+00 | 3.53897343e+00 2.37481161e+00 5.41038219e+00 14 1.08413847e+01 -1.12646455e+01 1.58113462e+00 | 1.08413847e+01 -1.12646455e+01 1.58113462e+00 15 -1.22557577e+01 9.49147102e+00 -6.25326499e+00 | -1.22557577e+01 9.49147102e+00 -6.25326499e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = TFF (Configuration in file "config-FeH-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)) = -8.378958902824973 2^p V(r_1,...,r_N) = -8.378958902824973 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 -1.53970092e+00 -2.65070194e+00 -5.97925427e-01 | -1.53970092e+00 -2.65070194e+00 -5.97925427e-01 1 5.21973980e+00 1.34980747e+01 -1.23453286e+01 | 5.21973980e+00 1.34980747e+01 -1.23453286e+01 2 1.62048023e+00 -1.42997520e+01 1.01062328e+01 | 1.62048023e+00 -1.42997520e+01 1.01062328e+01 3 -5.30051911e+00 3.45237924e+00 2.83702121e+00 | -5.30051911e+00 3.45237924e+00 2.83702121e+00 4 -1.53970092e+00 -2.65070194e+00 -5.97925427e-01 | -1.53970092e+00 -2.65070194e+00 -5.97925427e-01 5 5.21973980e+00 1.34980747e+01 -1.23453286e+01 | 5.21973980e+00 1.34980747e+01 -1.23453286e+01 6 1.62048023e+00 -1.42997520e+01 1.01062328e+01 | 1.62048023e+00 -1.42997520e+01 1.01062328e+01 7 -5.30051911e+00 3.45237924e+00 2.83702121e+00 | -5.30051911e+00 3.45237924e+00 2.83702121e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = FTT (Configuration in file "config-FeH-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)) = -31.552229231791948 2^p V(r_1,...,r_N) = -31.552229231791962 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 5.85724916e-01 2.12173828e+00 5.93754499e-01 | 5.85724916e-01 2.12173828e+00 5.93754499e-01 1 8.46558873e-01 -7.73494390e-01 -6.34571487e-03 | 8.46558873e-01 -7.73494390e-01 -6.34571487e-03 2 3.00957900e+00 1.18823607e+00 -6.06697725e-01 | 3.00957900e+00 1.18823607e+00 -6.06697725e-01 3 -4.44186278e+00 -2.53647996e+00 1.92889412e-02 | -4.44186278e+00 -2.53647996e+00 1.92889412e-02 4 5.85724916e-01 2.12173828e+00 5.93754499e-01 | 5.85724916e-01 2.12173828e+00 5.93754499e-01 5 8.46558873e-01 -7.73494390e-01 -6.34571487e-03 | 8.46558873e-01 -7.73494390e-01 -6.34571487e-03 6 3.00957900e+00 1.18823607e+00 -6.06697725e-01 | 3.00957900e+00 1.18823607e+00 -6.06697725e-01 7 -4.44186278e+00 -2.53647996e+00 1.92889412e-02 | -4.44186278e+00 -2.53647996e+00 1.92889412e-02 8 5.85724916e-01 2.12173828e+00 5.93754499e-01 | 5.85724916e-01 2.12173828e+00 5.93754499e-01 9 8.46558873e-01 -7.73494390e-01 -6.34571487e-03 | 8.46558873e-01 -7.73494390e-01 -6.34571487e-03 10 3.00957900e+00 1.18823607e+00 -6.06697725e-01 | 3.00957900e+00 1.18823607e+00 -6.06697725e-01 11 -4.44186278e+00 -2.53647996e+00 1.92889412e-02 | -4.44186278e+00 -2.53647996e+00 1.92889412e-02 12 5.85724916e-01 2.12173828e+00 5.93754499e-01 | 5.85724916e-01 2.12173828e+00 5.93754499e-01 13 8.46558873e-01 -7.73494390e-01 -6.34571487e-03 | 8.46558873e-01 -7.73494390e-01 -6.34571487e-03 14 3.00957900e+00 1.18823607e+00 -6.06697725e-01 | 3.00957900e+00 1.18823607e+00 -6.06697725e-01 15 -4.44186278e+00 -2.53647996e+00 1.92889412e-02 | -4.44186278e+00 -2.53647996e+00 1.92889412e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = FTF (Configuration in file "config-FeH-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)) = -11.419731321352957 2^p V(r_1,...,r_N) = -11.419731321352957 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 -2.59718626e+00 -8.81734301e-01 -1.24453197e+00 | -2.59718626e+00 -8.81734301e-01 -1.24453197e+00 1 8.51379697e+00 6.32861065e-01 -6.15699585e+00 | 8.51379697e+00 6.32861065e-01 -6.15699585e+00 2 2.70862898e+00 1.02523395e+00 1.32158851e+00 | 2.70862898e+00 1.02523395e+00 1.32158851e+00 3 -8.62523969e+00 -7.76360718e-01 6.07993932e+00 | -8.62523969e+00 -7.76360718e-01 6.07993932e+00 4 -2.59718626e+00 -8.81734301e-01 -1.24453197e+00 | -2.59718626e+00 -8.81734301e-01 -1.24453197e+00 5 8.51379697e+00 6.32861065e-01 -6.15699585e+00 | 8.51379697e+00 6.32861065e-01 -6.15699585e+00 6 2.70862898e+00 1.02523395e+00 1.32158851e+00 | 2.70862898e+00 1.02523395e+00 1.32158851e+00 7 -8.62523969e+00 -7.76360718e-01 6.07993932e+00 | -8.62523969e+00 -7.76360718e-01 6.07993932e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H, PBC = FFT (Configuration in file "config-FeH-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)) = -16.32103757331905 2^p V(r_1,...,r_N) = -16.321037573319042 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 1.00532545e+00 5.67874893e-01 6.49915094e-01 | 1.00532545e+00 5.67874893e-01 6.49915094e-01 1 -4.51070766e-01 -5.23603337e-01 1.74042033e+00 | -4.51070766e-01 -5.23603337e-01 1.74042033e+00 2 -6.01019181e-01 6.42325821e-02 -1.54325821e+00 | -6.01019181e-01 6.42325821e-02 -1.54325821e+00 3 4.67644940e-02 -1.08504138e-01 -8.47077216e-01 | 4.67644940e-02 -1.08504138e-01 -8.47077216e-01 4 1.00532545e+00 5.67874893e-01 6.49915094e-01 | 1.00532545e+00 5.67874893e-01 6.49915094e-01 5 -4.51070766e-01 -5.23603337e-01 1.74042033e+00 | -4.51070766e-01 -5.23603337e-01 1.74042033e+00 6 -6.01019181e-01 6.42325821e-02 -1.54325821e+00 | -6.01019181e-01 6.42325821e-02 -1.54325821e+00 7 4.67644940e-02 -1.08504138e-01 -8.47077216e-01 | 4.67644940e-02 -1.08504138e-01 -8.47077216e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.