!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimShinLee_2009_FeMn__MO_058735400462_000 Supported species : Fe Mn 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 = Mn, PBC = TTT (Configuration in file "config-Mn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.486379172553793 2^p V(r_1,...,r_N) = 31.48637917255377 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 -2.51061197e+00 4.36976273e+00 2.25910737e+00 | -2.51061197e+00 4.36976273e+00 2.25910737e+00 1 1.16033957e+00 -5.72889627e+00 2.54594406e+00 | 1.16033957e+00 -5.72889627e+00 2.54594406e+00 2 3.27852144e-01 4.77844842e+00 -3.67106728e+00 | 3.27852144e-01 4.77844842e+00 -3.67106728e+00 3 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 | 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 4 -2.51061197e+00 4.36976273e+00 2.25910737e+00 | -2.51061197e+00 4.36976273e+00 2.25910737e+00 5 1.16033957e+00 -5.72889627e+00 2.54594406e+00 | 1.16033957e+00 -5.72889627e+00 2.54594406e+00 6 3.27852144e-01 4.77844842e+00 -3.67106728e+00 | 3.27852144e-01 4.77844842e+00 -3.67106728e+00 7 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 | 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 8 -2.51061197e+00 4.36976273e+00 2.25910737e+00 | -2.51061197e+00 4.36976273e+00 2.25910737e+00 9 1.16033957e+00 -5.72889627e+00 2.54594406e+00 | 1.16033957e+00 -5.72889627e+00 2.54594406e+00 10 3.27852144e-01 4.77844842e+00 -3.67106728e+00 | 3.27852144e-01 4.77844842e+00 -3.67106728e+00 11 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 | 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 12 -2.51061197e+00 4.36976273e+00 2.25910737e+00 | -2.51061197e+00 4.36976273e+00 2.25910737e+00 13 1.16033957e+00 -5.72889627e+00 2.54594406e+00 | 1.16033957e+00 -5.72889627e+00 2.54594406e+00 14 3.27852144e-01 4.77844842e+00 -3.67106728e+00 | 3.27852144e-01 4.77844842e+00 -3.67106728e+00 15 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 | 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 16 -2.51061197e+00 4.36976273e+00 2.25910737e+00 | -2.51061197e+00 4.36976273e+00 2.25910737e+00 17 1.16033957e+00 -5.72889627e+00 2.54594406e+00 | 1.16033957e+00 -5.72889627e+00 2.54594406e+00 18 3.27852144e-01 4.77844842e+00 -3.67106728e+00 | 3.27852144e-01 4.77844842e+00 -3.67106728e+00 19 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 | 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 20 -2.51061197e+00 4.36976273e+00 2.25910737e+00 | -2.51061197e+00 4.36976273e+00 2.25910737e+00 21 1.16033957e+00 -5.72889627e+00 2.54594406e+00 | 1.16033957e+00 -5.72889627e+00 2.54594406e+00 22 3.27852144e-01 4.77844842e+00 -3.67106728e+00 | 3.27852144e-01 4.77844842e+00 -3.67106728e+00 23 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 | 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 24 -2.51061197e+00 4.36976273e+00 2.25910737e+00 | -2.51061197e+00 4.36976273e+00 2.25910737e+00 25 1.16033957e+00 -5.72889627e+00 2.54594406e+00 | 1.16033957e+00 -5.72889627e+00 2.54594406e+00 26 3.27852144e-01 4.77844842e+00 -3.67106728e+00 | 3.27852144e-01 4.77844842e+00 -3.67106728e+00 27 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 | 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 28 -2.51061197e+00 4.36976273e+00 2.25910737e+00 | -2.51061197e+00 4.36976273e+00 2.25910737e+00 29 1.16033957e+00 -5.72889627e+00 2.54594406e+00 | 1.16033957e+00 -5.72889627e+00 2.54594406e+00 30 3.27852144e-01 4.77844842e+00 -3.67106728e+00 | 3.27852144e-01 4.77844842e+00 -3.67106728e+00 31 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 | 1.02242025e+00 -3.41931488e+00 -1.13398415e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.83173138877034 2^p V(r_1,...,r_N) = 17.831731388770326 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 -5.56842079e+00 -2.61432773e+00 -1.02603392e+01 | -5.56842079e+00 -2.61432773e+00 -1.02603392e+01 1 7.44976966e+00 2.53110368e+00 -1.22930911e+01 | 7.44976966e+00 2.53110368e+00 -1.22930911e+01 2 5.65515619e+00 -2.06333901e+00 1.12355267e+01 | 5.65515619e+00 -2.06333901e+00 1.12355267e+01 3 -7.53650506e+00 2.14656306e+00 1.13179036e+01 | -7.53650506e+00 2.14656306e+00 1.13179036e+01 4 -5.56842079e+00 -2.61432773e+00 -1.02603392e+01 | -5.56842079e+00 -2.61432773e+00 -1.02603392e+01 5 7.44976966e+00 2.53110368e+00 -1.22930911e+01 | 7.44976966e+00 2.53110368e+00 -1.22930911e+01 6 5.65515619e+00 -2.06333901e+00 1.12355267e+01 | 5.65515619e+00 -2.06333901e+00 1.12355267e+01 7 -7.53650506e+00 2.14656306e+00 1.13179036e+01 | -7.53650506e+00 2.14656306e+00 1.13179036e+01 8 -5.56842079e+00 -2.61432773e+00 -1.02603392e+01 | -5.56842079e+00 -2.61432773e+00 -1.02603392e+01 9 7.44976966e+00 2.53110368e+00 -1.22930911e+01 | 7.44976966e+00 2.53110368e+00 -1.22930911e+01 10 5.65515619e+00 -2.06333901e+00 1.12355267e+01 | 5.65515619e+00 -2.06333901e+00 1.12355267e+01 11 -7.53650506e+00 2.14656306e+00 1.13179036e+01 | -7.53650506e+00 2.14656306e+00 1.13179036e+01 12 -5.56842079e+00 -2.61432773e+00 -1.02603392e+01 | -5.56842079e+00 -2.61432773e+00 -1.02603392e+01 13 7.44976966e+00 2.53110368e+00 -1.22930911e+01 | 7.44976966e+00 2.53110368e+00 -1.22930911e+01 14 5.65515619e+00 -2.06333901e+00 1.12355267e+01 | 5.65515619e+00 -2.06333901e+00 1.12355267e+01 15 -7.53650506e+00 2.14656306e+00 1.13179036e+01 | -7.53650506e+00 2.14656306e+00 1.13179036e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.8492485041105209 2^p V(r_1,...,r_N) = 1.849248504110517 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.26575295e-01 -8.35745799e+00 1.22264934e-01 | 8.26575295e-01 -8.35745799e+00 1.22264934e-01 1 -4.09410163e-01 9.17036613e+00 -2.30393514e+00 | -4.09410163e-01 9.17036613e+00 -2.30393514e+00 2 -1.58815951e+00 -1.00263302e+01 2.54102329e+00 | -1.58815951e+00 -1.00263302e+01 2.54102329e+00 3 1.17099438e+00 9.21342210e+00 -3.59353080e-01 | 1.17099438e+00 9.21342210e+00 -3.59353080e-01 4 8.26575295e-01 -8.35745799e+00 1.22264934e-01 | 8.26575295e-01 -8.35745799e+00 1.22264934e-01 5 -4.09410163e-01 9.17036613e+00 -2.30393514e+00 | -4.09410163e-01 9.17036613e+00 -2.30393514e+00 6 -1.58815951e+00 -1.00263302e+01 2.54102329e+00 | -1.58815951e+00 -1.00263302e+01 2.54102329e+00 7 1.17099438e+00 9.21342210e+00 -3.59353080e-01 | 1.17099438e+00 9.21342210e+00 -3.59353080e-01 8 8.26575295e-01 -8.35745799e+00 1.22264934e-01 | 8.26575295e-01 -8.35745799e+00 1.22264934e-01 9 -4.09410163e-01 9.17036613e+00 -2.30393514e+00 | -4.09410163e-01 9.17036613e+00 -2.30393514e+00 10 -1.58815951e+00 -1.00263302e+01 2.54102329e+00 | -1.58815951e+00 -1.00263302e+01 2.54102329e+00 11 1.17099438e+00 9.21342210e+00 -3.59353080e-01 | 1.17099438e+00 9.21342210e+00 -3.59353080e-01 12 8.26575295e-01 -8.35745799e+00 1.22264934e-01 | 8.26575295e-01 -8.35745799e+00 1.22264934e-01 13 -4.09410163e-01 9.17036613e+00 -2.30393514e+00 | -4.09410163e-01 9.17036613e+00 -2.30393514e+00 14 -1.58815951e+00 -1.00263302e+01 2.54102329e+00 | -1.58815951e+00 -1.00263302e+01 2.54102329e+00 15 1.17099438e+00 9.21342210e+00 -3.59353080e-01 | 1.17099438e+00 9.21342210e+00 -3.59353080e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.8485565611302337 2^p V(r_1,...,r_N) = -1.8485565611302308 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 3.83986671e+00 -6.39776066e+00 -4.82748699e+00 | 3.83986671e+00 -6.39776066e+00 -4.82748699e+00 1 1.02861167e-01 1.19311818e+01 -7.50502662e+00 | 1.02861167e-01 1.19311818e+01 -7.50502662e+00 2 -2.11068243e+00 -9.86572362e+00 8.41456855e+00 | -2.11068243e+00 -9.86572362e+00 8.41456855e+00 3 -1.83204545e+00 4.33230252e+00 3.91794506e+00 | -1.83204545e+00 4.33230252e+00 3.91794506e+00 4 3.83986671e+00 -6.39776066e+00 -4.82748699e+00 | 3.83986671e+00 -6.39776066e+00 -4.82748699e+00 5 1.02861167e-01 1.19311818e+01 -7.50502662e+00 | 1.02861167e-01 1.19311818e+01 -7.50502662e+00 6 -2.11068243e+00 -9.86572362e+00 8.41456855e+00 | -2.11068243e+00 -9.86572362e+00 8.41456855e+00 7 -1.83204545e+00 4.33230252e+00 3.91794506e+00 | -1.83204545e+00 4.33230252e+00 3.91794506e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.098682556398897 2^p V(r_1,...,r_N) = -9.098682556398924 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 -7.67813771e+00 -3.22020282e+00 -9.91263835e-01 | -7.67813771e+00 -3.22020282e+00 -9.91263835e-01 1 7.92286476e+00 2.63570700e+00 -1.71644719e+00 | 7.92286476e+00 2.63570700e+00 -1.71644719e+00 2 6.62240385e+00 -1.43692833e+00 1.01940010e+00 | 6.62240385e+00 -1.43692833e+00 1.01940010e+00 3 -6.86713090e+00 2.02142415e+00 1.68831093e+00 | -6.86713090e+00 2.02142415e+00 1.68831093e+00 4 -7.67813771e+00 -3.22020282e+00 -9.91263835e-01 | -7.67813771e+00 -3.22020282e+00 -9.91263835e-01 5 7.92286476e+00 2.63570700e+00 -1.71644719e+00 | 7.92286476e+00 2.63570700e+00 -1.71644719e+00 6 6.62240385e+00 -1.43692833e+00 1.01940010e+00 | 6.62240385e+00 -1.43692833e+00 1.01940010e+00 7 -6.86713090e+00 2.02142415e+00 1.68831093e+00 | -6.86713090e+00 2.02142415e+00 1.68831093e+00 8 -7.67813771e+00 -3.22020282e+00 -9.91263835e-01 | -7.67813771e+00 -3.22020282e+00 -9.91263835e-01 9 7.92286476e+00 2.63570700e+00 -1.71644719e+00 | 7.92286476e+00 2.63570700e+00 -1.71644719e+00 10 6.62240385e+00 -1.43692833e+00 1.01940010e+00 | 6.62240385e+00 -1.43692833e+00 1.01940010e+00 11 -6.86713090e+00 2.02142415e+00 1.68831093e+00 | -6.86713090e+00 2.02142415e+00 1.68831093e+00 12 -7.67813771e+00 -3.22020282e+00 -9.91263835e-01 | -7.67813771e+00 -3.22020282e+00 -9.91263835e-01 13 7.92286476e+00 2.63570700e+00 -1.71644719e+00 | 7.92286476e+00 2.63570700e+00 -1.71644719e+00 14 6.62240385e+00 -1.43692833e+00 1.01940010e+00 | 6.62240385e+00 -1.43692833e+00 1.01940010e+00 15 -6.86713090e+00 2.02142415e+00 1.68831093e+00 | -6.86713090e+00 2.02142415e+00 1.68831093e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.4952481496807326 2^p V(r_1,...,r_N) = 1.4952481496807282 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 -1.09353687e+01 2.01563759e+00 -7.36734509e+00 | -1.09353687e+01 2.01563759e+00 -7.36734509e+00 1 1.18432584e+01 -2.01943084e+00 -6.51813544e+00 | 1.18432584e+01 -2.01943084e+00 -6.51813544e+00 2 1.10169035e+01 2.09320774e+00 7.20574910e+00 | 1.10169035e+01 2.09320774e+00 7.20574910e+00 3 -1.19247933e+01 -2.08941448e+00 6.67973143e+00 | -1.19247933e+01 -2.08941448e+00 6.67973143e+00 4 -1.09353687e+01 2.01563759e+00 -7.36734509e+00 | -1.09353687e+01 2.01563759e+00 -7.36734509e+00 5 1.18432584e+01 -2.01943084e+00 -6.51813544e+00 | 1.18432584e+01 -2.01943084e+00 -6.51813544e+00 6 1.10169035e+01 2.09320774e+00 7.20574910e+00 | 1.10169035e+01 2.09320774e+00 7.20574910e+00 7 -1.19247933e+01 -2.08941448e+00 6.67973143e+00 | -1.19247933e+01 -2.08941448e+00 6.67973143e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.532898883943358 2^p V(r_1,...,r_N) = -5.532898883943359 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 -6.95495175e+00 -8.14415761e+00 2.44144413e+00 | -6.95495175e+00 -8.14415761e+00 2.44144413e+00 1 6.46274563e+00 7.57228769e+00 3.05892655e+00 | 6.46274563e+00 7.57228769e+00 3.05892655e+00 2 4.76318889e+00 -4.61581621e+00 -2.22700656e+00 | 4.76318889e+00 -4.61581621e+00 -2.22700656e+00 3 -4.27098278e+00 5.18768613e+00 -3.27336412e+00 | -4.27098278e+00 5.18768613e+00 -3.27336412e+00 4 -6.95495175e+00 -8.14415761e+00 2.44144413e+00 | -6.95495175e+00 -8.14415761e+00 2.44144413e+00 5 6.46274563e+00 7.57228769e+00 3.05892655e+00 | 6.46274563e+00 7.57228769e+00 3.05892655e+00 6 4.76318889e+00 -4.61581621e+00 -2.22700656e+00 | 4.76318889e+00 -4.61581621e+00 -2.22700656e+00 7 -4.27098278e+00 5.18768613e+00 -3.27336412e+00 | -4.27098278e+00 5.18768613e+00 -3.27336412e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Mn, PBC = TTT (Configuration in file "config-FeMn-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)) = 20.125687389566988 2^p V(r_1,...,r_N) = 20.125687389567037 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 -1.26931930e+01 1.24746467e+01 1.82048928e+00 | -1.26931930e+01 1.24746467e+01 1.82048928e+00 1 1.27561889e+01 -1.39029332e+01 1.84728720e+00 | 1.27561889e+01 -1.39029332e+01 1.84728720e+00 2 8.61513462e-01 3.67280484e+00 -2.41826627e+00 | 8.61513462e-01 3.67280484e+00 -2.41826627e+00 3 -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 | -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 4 -1.26931930e+01 1.24746467e+01 1.82048928e+00 | -1.26931930e+01 1.24746467e+01 1.82048928e+00 5 1.27561889e+01 -1.39029332e+01 1.84728720e+00 | 1.27561889e+01 -1.39029332e+01 1.84728720e+00 6 8.61513462e-01 3.67280484e+00 -2.41826627e+00 | 8.61513462e-01 3.67280484e+00 -2.41826627e+00 7 -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 | -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 8 -1.26931930e+01 1.24746467e+01 1.82048928e+00 | -1.26931930e+01 1.24746467e+01 1.82048928e+00 9 1.27561889e+01 -1.39029332e+01 1.84728720e+00 | 1.27561889e+01 -1.39029332e+01 1.84728720e+00 10 8.61513462e-01 3.67280484e+00 -2.41826627e+00 | 8.61513462e-01 3.67280484e+00 -2.41826627e+00 11 -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 | -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 12 -1.26931930e+01 1.24746467e+01 1.82048928e+00 | -1.26931930e+01 1.24746467e+01 1.82048928e+00 13 1.27561889e+01 -1.39029332e+01 1.84728720e+00 | 1.27561889e+01 -1.39029332e+01 1.84728720e+00 14 8.61513462e-01 3.67280484e+00 -2.41826627e+00 | 8.61513462e-01 3.67280484e+00 -2.41826627e+00 15 -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 | -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 16 -1.26931930e+01 1.24746467e+01 1.82048928e+00 | -1.26931930e+01 1.24746467e+01 1.82048928e+00 17 1.27561889e+01 -1.39029332e+01 1.84728720e+00 | 1.27561889e+01 -1.39029332e+01 1.84728720e+00 18 8.61513462e-01 3.67280484e+00 -2.41826627e+00 | 8.61513462e-01 3.67280484e+00 -2.41826627e+00 19 -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 | -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 20 -1.26931930e+01 1.24746467e+01 1.82048928e+00 | -1.26931930e+01 1.24746467e+01 1.82048928e+00 21 1.27561889e+01 -1.39029332e+01 1.84728720e+00 | 1.27561889e+01 -1.39029332e+01 1.84728720e+00 22 8.61513462e-01 3.67280484e+00 -2.41826627e+00 | 8.61513462e-01 3.67280484e+00 -2.41826627e+00 23 -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 | -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 24 -1.26931930e+01 1.24746467e+01 1.82048928e+00 | -1.26931930e+01 1.24746467e+01 1.82048928e+00 25 1.27561889e+01 -1.39029332e+01 1.84728720e+00 | 1.27561889e+01 -1.39029332e+01 1.84728720e+00 26 8.61513462e-01 3.67280484e+00 -2.41826627e+00 | 8.61513462e-01 3.67280484e+00 -2.41826627e+00 27 -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 | -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 28 -1.26931930e+01 1.24746467e+01 1.82048928e+00 | -1.26931930e+01 1.24746467e+01 1.82048928e+00 29 1.27561889e+01 -1.39029332e+01 1.84728720e+00 | 1.27561889e+01 -1.39029332e+01 1.84728720e+00 30 8.61513462e-01 3.67280484e+00 -2.41826627e+00 | 8.61513462e-01 3.67280484e+00 -2.41826627e+00 31 -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 | -9.24509375e-01 -2.24451834e+00 -1.24951021e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Mn, PBC = TTF (Configuration in file "config-FeMn-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)) = 2.9135424088887856 2^p V(r_1,...,r_N) = 2.9135424088888056 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 -1.00854992e+01 -7.65121269e+00 -1.20393541e+01 | -1.00854992e+01 -7.65121269e+00 -1.20393541e+01 1 7.72005375e+00 9.36644160e+00 -1.35790544e+01 | 7.72005375e+00 9.36644160e+00 -1.35790544e+01 2 8.01246136e+00 -5.82389070e+00 1.26011819e+01 | 8.01246136e+00 -5.82389070e+00 1.26011819e+01 3 -5.64701592e+00 4.10866179e+00 1.30172266e+01 | -5.64701592e+00 4.10866179e+00 1.30172266e+01 4 -1.00854992e+01 -7.65121269e+00 -1.20393541e+01 | -1.00854992e+01 -7.65121269e+00 -1.20393541e+01 5 7.72005375e+00 9.36644160e+00 -1.35790544e+01 | 7.72005375e+00 9.36644160e+00 -1.35790544e+01 6 8.01246136e+00 -5.82389070e+00 1.26011819e+01 | 8.01246136e+00 -5.82389070e+00 1.26011819e+01 7 -5.64701592e+00 4.10866179e+00 1.30172266e+01 | -5.64701592e+00 4.10866179e+00 1.30172266e+01 8 -1.00854992e+01 -7.65121269e+00 -1.20393541e+01 | -1.00854992e+01 -7.65121269e+00 -1.20393541e+01 9 7.72005375e+00 9.36644160e+00 -1.35790544e+01 | 7.72005375e+00 9.36644160e+00 -1.35790544e+01 10 8.01246136e+00 -5.82389070e+00 1.26011819e+01 | 8.01246136e+00 -5.82389070e+00 1.26011819e+01 11 -5.64701592e+00 4.10866179e+00 1.30172266e+01 | -5.64701592e+00 4.10866179e+00 1.30172266e+01 12 -1.00854992e+01 -7.65121269e+00 -1.20393541e+01 | -1.00854992e+01 -7.65121269e+00 -1.20393541e+01 13 7.72005375e+00 9.36644160e+00 -1.35790544e+01 | 7.72005375e+00 9.36644160e+00 -1.35790544e+01 14 8.01246136e+00 -5.82389070e+00 1.26011819e+01 | 8.01246136e+00 -5.82389070e+00 1.26011819e+01 15 -5.64701592e+00 4.10866179e+00 1.30172266e+01 | -5.64701592e+00 4.10866179e+00 1.30172266e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Mn, PBC = TFT (Configuration in file "config-FeMn-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)) = 4.501703272577634 2^p V(r_1,...,r_N) = 4.5017032725776644 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 -1.01314994e+01 -9.84143824e+00 1.11428179e+01 | -1.01314994e+01 -9.84143824e+00 1.11428179e+01 1 5.32738144e+00 1.16484088e+01 7.98758543e+00 | 5.32738144e+00 1.16484088e+01 7.98758543e+00 2 1.10669061e+01 -1.27385114e+01 -1.36727193e+01 | 1.10669061e+01 -1.27385114e+01 -1.36727193e+01 3 -6.26278815e+00 1.09315409e+01 -5.45768398e+00 | -6.26278815e+00 1.09315409e+01 -5.45768398e+00 4 -1.01314994e+01 -9.84143824e+00 1.11428179e+01 | -1.01314994e+01 -9.84143824e+00 1.11428179e+01 5 5.32738144e+00 1.16484088e+01 7.98758543e+00 | 5.32738144e+00 1.16484088e+01 7.98758543e+00 6 1.10669061e+01 -1.27385114e+01 -1.36727193e+01 | 1.10669061e+01 -1.27385114e+01 -1.36727193e+01 7 -6.26278815e+00 1.09315409e+01 -5.45768398e+00 | -6.26278815e+00 1.09315409e+01 -5.45768398e+00 8 -1.01314994e+01 -9.84143824e+00 1.11428179e+01 | -1.01314994e+01 -9.84143824e+00 1.11428179e+01 9 5.32738144e+00 1.16484088e+01 7.98758543e+00 | 5.32738144e+00 1.16484088e+01 7.98758543e+00 10 1.10669061e+01 -1.27385114e+01 -1.36727193e+01 | 1.10669061e+01 -1.27385114e+01 -1.36727193e+01 11 -6.26278815e+00 1.09315409e+01 -5.45768398e+00 | -6.26278815e+00 1.09315409e+01 -5.45768398e+00 12 -1.01314994e+01 -9.84143824e+00 1.11428179e+01 | -1.01314994e+01 -9.84143824e+00 1.11428179e+01 13 5.32738144e+00 1.16484088e+01 7.98758543e+00 | 5.32738144e+00 1.16484088e+01 7.98758543e+00 14 1.10669061e+01 -1.27385114e+01 -1.36727193e+01 | 1.10669061e+01 -1.27385114e+01 -1.36727193e+01 15 -6.26278815e+00 1.09315409e+01 -5.45768398e+00 | -6.26278815e+00 1.09315409e+01 -5.45768398e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Mn, PBC = TFF (Configuration in file "config-FeMn-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)) = -8.258867647565728 2^p V(r_1,...,r_N) = -8.258867647565731 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 -3.97372595e+00 -6.32182934e+00 -3.13211111e+00 | -3.97372595e+00 -6.32182934e+00 -3.13211111e+00 1 1.23389465e+01 5.46833132e+00 -1.13730974e+01 | 1.23389465e+01 5.46833132e+00 -1.13730974e+01 2 1.76251413e+00 -2.31678425e+00 2.41438279e+00 | 1.76251413e+00 -2.31678425e+00 2.41438279e+00 3 -1.01277347e+01 3.17028227e+00 1.20908258e+01 | -1.01277347e+01 3.17028227e+00 1.20908258e+01 4 -3.97372595e+00 -6.32182934e+00 -3.13211111e+00 | -3.97372595e+00 -6.32182934e+00 -3.13211111e+00 5 1.23389465e+01 5.46833132e+00 -1.13730974e+01 | 1.23389465e+01 5.46833132e+00 -1.13730974e+01 6 1.76251413e+00 -2.31678425e+00 2.41438279e+00 | 1.76251413e+00 -2.31678425e+00 2.41438279e+00 7 -1.01277347e+01 3.17028227e+00 1.20908258e+01 | -1.01277347e+01 3.17028227e+00 1.20908258e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Mn, PBC = FTT (Configuration in file "config-FeMn-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)) = 5.428222531860471 2^p V(r_1,...,r_N) = 5.4282225318604755 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 -1.19562055e+01 -4.68744879e+00 -2.47521751e+00 | -1.19562055e+01 -4.68744879e+00 -2.47521751e+00 1 9.48641728e+00 6.72755371e+00 -4.11483269e+00 | 9.48641728e+00 6.72755371e+00 -4.11483269e+00 2 1.45206422e+01 1.42245801e-01 5.90602569e+00 | 1.45206422e+01 1.42245801e-01 5.90602569e+00 3 -1.20508540e+01 -2.18235072e+00 6.84024506e-01 | -1.20508540e+01 -2.18235072e+00 6.84024506e-01 4 -1.19562055e+01 -4.68744879e+00 -2.47521751e+00 | -1.19562055e+01 -4.68744879e+00 -2.47521751e+00 5 9.48641728e+00 6.72755371e+00 -4.11483269e+00 | 9.48641728e+00 6.72755371e+00 -4.11483269e+00 6 1.45206422e+01 1.42245801e-01 5.90602569e+00 | 1.45206422e+01 1.42245801e-01 5.90602569e+00 7 -1.20508540e+01 -2.18235072e+00 6.84024506e-01 | -1.20508540e+01 -2.18235072e+00 6.84024506e-01 8 -1.19562055e+01 -4.68744879e+00 -2.47521751e+00 | -1.19562055e+01 -4.68744879e+00 -2.47521751e+00 9 9.48641728e+00 6.72755371e+00 -4.11483269e+00 | 9.48641728e+00 6.72755371e+00 -4.11483269e+00 10 1.45206422e+01 1.42245801e-01 5.90602569e+00 | 1.45206422e+01 1.42245801e-01 5.90602569e+00 11 -1.20508540e+01 -2.18235072e+00 6.84024506e-01 | -1.20508540e+01 -2.18235072e+00 6.84024506e-01 12 -1.19562055e+01 -4.68744879e+00 -2.47521751e+00 | -1.19562055e+01 -4.68744879e+00 -2.47521751e+00 13 9.48641728e+00 6.72755371e+00 -4.11483269e+00 | 9.48641728e+00 6.72755371e+00 -4.11483269e+00 14 1.45206422e+01 1.42245801e-01 5.90602569e+00 | 1.45206422e+01 1.42245801e-01 5.90602569e+00 15 -1.20508540e+01 -2.18235072e+00 6.84024506e-01 | -1.20508540e+01 -2.18235072e+00 6.84024506e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Mn, PBC = FTF (Configuration in file "config-FeMn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.511559221920284 2^p V(r_1,...,r_N) = 6.51155922192028 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.80749917e+00 4.79382833e+00 -1.11508214e+01 | -8.80749917e+00 4.79382833e+00 -1.11508214e+01 1 1.19117901e+01 7.41894587e-01 -1.39905085e+01 | 1.19117901e+01 7.41894587e-01 -1.39905085e+01 2 1.52335070e+01 -7.35891983e+00 1.03079937e+01 | 1.52335070e+01 -7.35891983e+00 1.03079937e+01 3 -1.83377980e+01 1.82319691e+00 1.48333362e+01 | -1.83377980e+01 1.82319691e+00 1.48333362e+01 4 -8.80749917e+00 4.79382833e+00 -1.11508214e+01 | -8.80749917e+00 4.79382833e+00 -1.11508214e+01 5 1.19117901e+01 7.41894587e-01 -1.39905085e+01 | 1.19117901e+01 7.41894587e-01 -1.39905085e+01 6 1.52335070e+01 -7.35891983e+00 1.03079937e+01 | 1.52335070e+01 -7.35891983e+00 1.03079937e+01 7 -1.83377980e+01 1.82319691e+00 1.48333362e+01 | -1.83377980e+01 1.82319691e+00 1.48333362e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe Mn, PBC = FFT (Configuration in file "config-FeMn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.662775494961865 2^p V(r_1,...,r_N) = -6.66277549496186 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 -3.95326281e+00 -6.76969601e+00 -3.62453483e+00 | -3.95326281e+00 -6.76969601e+00 -3.62453483e+00 1 5.63545069e+00 9.77489950e+00 7.20276756e+00 | 5.63545069e+00 9.77489950e+00 7.20276756e+00 2 4.48114470e+00 -1.10247785e+01 -6.02737727e+00 | 4.48114470e+00 -1.10247785e+01 -6.02737727e+00 3 -6.16333258e+00 8.01957499e+00 2.44914454e+00 | -6.16333258e+00 8.01957499e+00 2.44914454e+00 4 -3.95326281e+00 -6.76969601e+00 -3.62453483e+00 | -3.95326281e+00 -6.76969601e+00 -3.62453483e+00 5 5.63545069e+00 9.77489950e+00 7.20276756e+00 | 5.63545069e+00 9.77489950e+00 7.20276756e+00 6 4.48114470e+00 -1.10247785e+01 -6.02737727e+00 | 4.48114470e+00 -1.10247785e+01 -6.02737727e+00 7 -6.16333258e+00 8.01957499e+00 2.44914454e+00 | -6.16333258e+00 8.01957499e+00 2.44914454e+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.