!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 Supported species : Ag Au Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-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)) = 440.7437504985113 2^p V(r_1,...,r_N) = 440.7437504985113 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 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 | 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 1 -3.55556923e+01 3.74578146e+01 6.73147128e+00 | -3.55556923e+01 3.74578146e+01 6.73147128e+00 2 -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 | -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 3 1.90701320e+01 3.80431171e+01 1.92324897e+01 | 1.90701320e+01 3.80431171e+01 1.92324897e+01 4 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 | 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 5 -3.55556923e+01 3.74578146e+01 6.73147128e+00 | -3.55556923e+01 3.74578146e+01 6.73147128e+00 6 -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 | -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 7 1.90701320e+01 3.80431171e+01 1.92324897e+01 | 1.90701320e+01 3.80431171e+01 1.92324897e+01 8 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 | 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 9 -3.55556923e+01 3.74578146e+01 6.73147128e+00 | -3.55556923e+01 3.74578146e+01 6.73147128e+00 10 -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 | -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 11 1.90701320e+01 3.80431171e+01 1.92324897e+01 | 1.90701320e+01 3.80431171e+01 1.92324897e+01 12 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 | 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 13 -3.55556923e+01 3.74578146e+01 6.73147128e+00 | -3.55556923e+01 3.74578146e+01 6.73147128e+00 14 -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 | -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 15 1.90701320e+01 3.80431171e+01 1.92324897e+01 | 1.90701320e+01 3.80431171e+01 1.92324897e+01 16 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 | 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 17 -3.55556923e+01 3.74578146e+01 6.73147128e+00 | -3.55556923e+01 3.74578146e+01 6.73147128e+00 18 -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 | -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 19 1.90701320e+01 3.80431171e+01 1.92324897e+01 | 1.90701320e+01 3.80431171e+01 1.92324897e+01 20 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 | 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 21 -3.55556923e+01 3.74578146e+01 6.73147128e+00 | -3.55556923e+01 3.74578146e+01 6.73147128e+00 22 -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 | -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 23 1.90701320e+01 3.80431171e+01 1.92324897e+01 | 1.90701320e+01 3.80431171e+01 1.92324897e+01 24 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 | 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 25 -3.55556923e+01 3.74578146e+01 6.73147128e+00 | -3.55556923e+01 3.74578146e+01 6.73147128e+00 26 -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 | -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 27 1.90701320e+01 3.80431171e+01 1.92324897e+01 | 1.90701320e+01 3.80431171e+01 1.92324897e+01 28 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 | 2.23040593e+01 -4.72305567e+01 -1.49156374e+01 29 -3.55556923e+01 3.74578146e+01 6.73147128e+00 | -3.55556923e+01 3.74578146e+01 6.73147128e+00 30 -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 | -5.81849903e+00 -2.82703751e+01 -1.10483236e+01 31 1.90701320e+01 3.80431171e+01 1.92324897e+01 | 1.90701320e+01 3.80431171e+01 1.92324897e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-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)) = 179.896914803249 2^p V(r_1,...,r_N) = 179.89691480324908 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 3.37541768e+01 4.60720016e+01 -4.19241099e+01 | 3.37541768e+01 4.60720016e+01 -4.19241099e+01 1 -4.32265478e+01 -2.36451095e+01 -4.04268611e+01 | -4.32265478e+01 -2.36451095e+01 -4.04268611e+01 2 -2.24731879e+01 -1.58469696e+01 2.97705322e+01 | -2.24731879e+01 -1.58469696e+01 2.97705322e+01 3 3.19455589e+01 -6.57992243e+00 5.25804388e+01 | 3.19455589e+01 -6.57992243e+00 5.25804388e+01 4 3.37541768e+01 4.60720016e+01 -4.19241099e+01 | 3.37541768e+01 4.60720016e+01 -4.19241099e+01 5 -4.32265478e+01 -2.36451095e+01 -4.04268611e+01 | -4.32265478e+01 -2.36451095e+01 -4.04268611e+01 6 -2.24731879e+01 -1.58469696e+01 2.97705322e+01 | -2.24731879e+01 -1.58469696e+01 2.97705322e+01 7 3.19455589e+01 -6.57992243e+00 5.25804388e+01 | 3.19455589e+01 -6.57992243e+00 5.25804388e+01 8 3.37541768e+01 4.60720016e+01 -4.19241099e+01 | 3.37541768e+01 4.60720016e+01 -4.19241099e+01 9 -4.32265478e+01 -2.36451095e+01 -4.04268611e+01 | -4.32265478e+01 -2.36451095e+01 -4.04268611e+01 10 -2.24731879e+01 -1.58469696e+01 2.97705322e+01 | -2.24731879e+01 -1.58469696e+01 2.97705322e+01 11 3.19455589e+01 -6.57992243e+00 5.25804388e+01 | 3.19455589e+01 -6.57992243e+00 5.25804388e+01 12 3.37541768e+01 4.60720016e+01 -4.19241099e+01 | 3.37541768e+01 4.60720016e+01 -4.19241099e+01 13 -4.32265478e+01 -2.36451095e+01 -4.04268611e+01 | -4.32265478e+01 -2.36451095e+01 -4.04268611e+01 14 -2.24731879e+01 -1.58469696e+01 2.97705322e+01 | -2.24731879e+01 -1.58469696e+01 2.97705322e+01 15 3.19455589e+01 -6.57992243e+00 5.25804388e+01 | 3.19455589e+01 -6.57992243e+00 5.25804388e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-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)) = 166.06867899987492 2^p V(r_1,...,r_N) = 166.06867899987486 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 1.92360279e+01 -3.90396204e+01 -2.09089711e+01 | 1.92360279e+01 -3.90396204e+01 -2.09089711e+01 1 -2.76925242e+01 3.52513302e+01 -5.03403197e+00 | -2.76925242e+01 3.52513302e+01 -5.03403197e+00 2 -2.79144898e+01 -4.29735633e+01 1.14099583e+01 | -2.79144898e+01 -4.29735633e+01 1.14099583e+01 3 3.63709861e+01 4.67618535e+01 1.45330448e+01 | 3.63709861e+01 4.67618535e+01 1.45330448e+01 4 1.92360279e+01 -3.90396204e+01 -2.09089711e+01 | 1.92360279e+01 -3.90396204e+01 -2.09089711e+01 5 -2.76925242e+01 3.52513302e+01 -5.03403197e+00 | -2.76925242e+01 3.52513302e+01 -5.03403197e+00 6 -2.79144898e+01 -4.29735633e+01 1.14099583e+01 | -2.79144898e+01 -4.29735633e+01 1.14099583e+01 7 3.63709861e+01 4.67618535e+01 1.45330448e+01 | 3.63709861e+01 4.67618535e+01 1.45330448e+01 8 1.92360279e+01 -3.90396204e+01 -2.09089711e+01 | 1.92360279e+01 -3.90396204e+01 -2.09089711e+01 9 -2.76925242e+01 3.52513302e+01 -5.03403197e+00 | -2.76925242e+01 3.52513302e+01 -5.03403197e+00 10 -2.79144898e+01 -4.29735633e+01 1.14099583e+01 | -2.79144898e+01 -4.29735633e+01 1.14099583e+01 11 3.63709861e+01 4.67618535e+01 1.45330448e+01 | 3.63709861e+01 4.67618535e+01 1.45330448e+01 12 1.92360279e+01 -3.90396204e+01 -2.09089711e+01 | 1.92360279e+01 -3.90396204e+01 -2.09089711e+01 13 -2.76925242e+01 3.52513302e+01 -5.03403197e+00 | -2.76925242e+01 3.52513302e+01 -5.03403197e+00 14 -2.79144898e+01 -4.29735633e+01 1.14099583e+01 | -2.79144898e+01 -4.29735633e+01 1.14099583e+01 15 3.63709861e+01 4.67618535e+01 1.45330448e+01 | 3.63709861e+01 4.67618535e+01 1.45330448e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-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)) = 57.0438621055632 2^p V(r_1,...,r_N) = 57.04386210556321 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 1.91570510e+01 -3.93110610e+01 -2.89144120e+01 | 1.91570510e+01 -3.93110610e+01 -2.89144120e+01 1 -2.30213251e+01 3.39010955e+01 -2.67691539e+01 | -2.30213251e+01 3.39010955e+01 -2.67691539e+01 2 -1.92614844e+01 -3.07627373e+01 2.79306386e+01 | -1.92614844e+01 -3.07627373e+01 2.79306386e+01 3 2.31257585e+01 3.61727028e+01 2.77529273e+01 | 2.31257585e+01 3.61727028e+01 2.77529273e+01 4 1.91570510e+01 -3.93110610e+01 -2.89144120e+01 | 1.91570510e+01 -3.93110610e+01 -2.89144120e+01 5 -2.30213251e+01 3.39010955e+01 -2.67691539e+01 | -2.30213251e+01 3.39010955e+01 -2.67691539e+01 6 -1.92614844e+01 -3.07627373e+01 2.79306386e+01 | -1.92614844e+01 -3.07627373e+01 2.79306386e+01 7 2.31257585e+01 3.61727028e+01 2.77529273e+01 | 2.31257585e+01 3.61727028e+01 2.77529273e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-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)) = 165.59522396455827 2^p V(r_1,...,r_N) = 165.59522396455793 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 -3.08597276e+01 1.57505608e-01 -9.04730295e+00 | -3.08597276e+01 1.57505608e-01 -9.04730295e+00 1 3.03850780e+01 -2.94525093e+01 2.03382259e+01 | 3.03850780e+01 -2.94525093e+01 2.03382259e+01 2 3.59700704e+01 3.38329535e+01 -2.95443726e+01 | 3.59700704e+01 3.38329535e+01 -2.95443726e+01 3 -3.54954207e+01 -4.53794986e+00 1.82534496e+01 | -3.54954207e+01 -4.53794986e+00 1.82534496e+01 4 -3.08597276e+01 1.57505608e-01 -9.04730295e+00 | -3.08597276e+01 1.57505608e-01 -9.04730295e+00 5 3.03850780e+01 -2.94525093e+01 2.03382259e+01 | 3.03850780e+01 -2.94525093e+01 2.03382259e+01 6 3.59700704e+01 3.38329535e+01 -2.95443726e+01 | 3.59700704e+01 3.38329535e+01 -2.95443726e+01 7 -3.54954207e+01 -4.53794986e+00 1.82534496e+01 | -3.54954207e+01 -4.53794986e+00 1.82534496e+01 8 -3.08597276e+01 1.57505608e-01 -9.04730295e+00 | -3.08597276e+01 1.57505608e-01 -9.04730295e+00 9 3.03850780e+01 -2.94525093e+01 2.03382259e+01 | 3.03850780e+01 -2.94525093e+01 2.03382259e+01 10 3.59700704e+01 3.38329535e+01 -2.95443726e+01 | 3.59700704e+01 3.38329535e+01 -2.95443726e+01 11 -3.54954207e+01 -4.53794986e+00 1.82534496e+01 | -3.54954207e+01 -4.53794986e+00 1.82534496e+01 12 -3.08597276e+01 1.57505608e-01 -9.04730295e+00 | -3.08597276e+01 1.57505608e-01 -9.04730295e+00 13 3.03850780e+01 -2.94525093e+01 2.03382259e+01 | 3.03850780e+01 -2.94525093e+01 2.03382259e+01 14 3.59700704e+01 3.38329535e+01 -2.95443726e+01 | 3.59700704e+01 3.38329535e+01 -2.95443726e+01 15 -3.54954207e+01 -4.53794986e+00 1.82534496e+01 | -3.54954207e+01 -4.53794986e+00 1.82534496e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-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)) = 70.94406419643023 2^p V(r_1,...,r_N) = 70.9440641964302 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 -4.77898994e+01 -4.14279367e+00 -4.01489249e+01 | -4.77898994e+01 -4.14279367e+00 -4.01489249e+01 1 3.08827821e+01 1.08815058e+01 -3.30831138e+01 | 3.08827821e+01 1.08815058e+01 -3.30831138e+01 2 4.85648984e+01 3.49308028e+00 4.31591517e+01 | 4.85648984e+01 3.49308028e+00 4.31591517e+01 3 -3.16577810e+01 -1.02317924e+01 3.00728870e+01 | -3.16577810e+01 -1.02317924e+01 3.00728870e+01 4 -4.77898994e+01 -4.14279367e+00 -4.01489249e+01 | -4.77898994e+01 -4.14279367e+00 -4.01489249e+01 5 3.08827821e+01 1.08815058e+01 -3.30831138e+01 | 3.08827821e+01 1.08815058e+01 -3.30831138e+01 6 4.85648984e+01 3.49308028e+00 4.31591517e+01 | 4.85648984e+01 3.49308028e+00 4.31591517e+01 7 -3.16577810e+01 -1.02317924e+01 3.00728870e+01 | -3.16577810e+01 -1.02317924e+01 3.00728870e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-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)) = 108.74817138836849 2^p V(r_1,...,r_N) = 108.74817138836842 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 -4.88887209e+01 -3.99448374e+01 2.78786776e+01 | -4.88887209e+01 -3.99448374e+01 2.78786776e+01 1 4.59474357e+01 3.92504523e+01 -2.46593819e+01 | 4.59474357e+01 3.92504523e+01 -2.46593819e+01 2 6.79867989e+01 -4.93545100e+01 -1.19481290e+01 | 6.79867989e+01 -4.93545100e+01 -1.19481290e+01 3 -6.50455137e+01 5.00488951e+01 8.72883327e+00 | -6.50455137e+01 5.00488951e+01 8.72883327e+00 4 -4.88887209e+01 -3.99448374e+01 2.78786776e+01 | -4.88887209e+01 -3.99448374e+01 2.78786776e+01 5 4.59474357e+01 3.92504523e+01 -2.46593819e+01 | 4.59474357e+01 3.92504523e+01 -2.46593819e+01 6 6.79867989e+01 -4.93545100e+01 -1.19481290e+01 | 6.79867989e+01 -4.93545100e+01 -1.19481290e+01 7 -6.50455137e+01 5.00488951e+01 8.72883327e+00 | -6.50455137e+01 5.00488951e+01 8.72883327e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 641.8275638629549 2^p V(r_1,...,r_N) = 641.8275638629635 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 -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 | -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 1 2.34764613e+01 1.12741256e+01 -4.02285058e+01 | 2.34764613e+01 1.12741256e+01 -4.02285058e+01 2 2.04713774e+01 -1.16800862e+01 3.46641048e+01 | 2.04713774e+01 -1.16800862e+01 3.46641048e+01 3 -2.40007531e+01 3.81634066e+01 5.39348133e+01 | -2.40007531e+01 3.81634066e+01 5.39348133e+01 4 -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 | -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 5 2.34764613e+01 1.12741256e+01 -4.02285058e+01 | 2.34764613e+01 1.12741256e+01 -4.02285058e+01 6 2.04713774e+01 -1.16800862e+01 3.46641048e+01 | 2.04713774e+01 -1.16800862e+01 3.46641048e+01 7 -2.40007531e+01 3.81634066e+01 5.39348133e+01 | -2.40007531e+01 3.81634066e+01 5.39348133e+01 8 -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 | -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 9 2.34764613e+01 1.12741256e+01 -4.02285058e+01 | 2.34764613e+01 1.12741256e+01 -4.02285058e+01 10 2.04713774e+01 -1.16800862e+01 3.46641048e+01 | 2.04713774e+01 -1.16800862e+01 3.46641048e+01 11 -2.40007531e+01 3.81634066e+01 5.39348133e+01 | -2.40007531e+01 3.81634066e+01 5.39348133e+01 12 -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 | -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 13 2.34764613e+01 1.12741256e+01 -4.02285058e+01 | 2.34764613e+01 1.12741256e+01 -4.02285058e+01 14 2.04713774e+01 -1.16800862e+01 3.46641048e+01 | 2.04713774e+01 -1.16800862e+01 3.46641048e+01 15 -2.40007531e+01 3.81634066e+01 5.39348133e+01 | -2.40007531e+01 3.81634066e+01 5.39348133e+01 16 -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 | -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 17 2.34764613e+01 1.12741256e+01 -4.02285058e+01 | 2.34764613e+01 1.12741256e+01 -4.02285058e+01 18 2.04713774e+01 -1.16800862e+01 3.46641048e+01 | 2.04713774e+01 -1.16800862e+01 3.46641048e+01 19 -2.40007531e+01 3.81634066e+01 5.39348133e+01 | -2.40007531e+01 3.81634066e+01 5.39348133e+01 20 -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 | -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 21 2.34764613e+01 1.12741256e+01 -4.02285058e+01 | 2.34764613e+01 1.12741256e+01 -4.02285058e+01 22 2.04713774e+01 -1.16800862e+01 3.46641048e+01 | 2.04713774e+01 -1.16800862e+01 3.46641048e+01 23 -2.40007531e+01 3.81634066e+01 5.39348133e+01 | -2.40007531e+01 3.81634066e+01 5.39348133e+01 24 -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 | -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 25 2.34764613e+01 1.12741256e+01 -4.02285058e+01 | 2.34764613e+01 1.12741256e+01 -4.02285058e+01 26 2.04713774e+01 -1.16800862e+01 3.46641048e+01 | 2.04713774e+01 -1.16800862e+01 3.46641048e+01 27 -2.40007531e+01 3.81634066e+01 5.39348133e+01 | -2.40007531e+01 3.81634066e+01 5.39348133e+01 28 -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 | -1.99470856e+01 -3.77574460e+01 -4.83704124e+01 29 2.34764613e+01 1.12741256e+01 -4.02285058e+01 | 2.34764613e+01 1.12741256e+01 -4.02285058e+01 30 2.04713774e+01 -1.16800862e+01 3.46641048e+01 | 2.04713774e+01 -1.16800862e+01 3.46641048e+01 31 -2.40007531e+01 3.81634066e+01 5.39348133e+01 | -2.40007531e+01 3.81634066e+01 5.39348133e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 272.42295509472905 2^p V(r_1,...,r_N) = 272.42295509472893 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 -3.31574650e+01 6.71866418e+01 -9.25187086e+01 | -3.31574650e+01 6.71866418e+01 -9.25187086e+01 1 3.17798038e+01 -2.92648635e+01 -4.92367119e+01 | 3.17798038e+01 -2.92648635e+01 -4.92367119e+01 2 3.99752845e+01 3.35851032e+01 5.53232915e+01 | 3.99752845e+01 3.35851032e+01 5.53232915e+01 3 -3.85976234e+01 -7.15068814e+01 8.64321290e+01 | -3.85976234e+01 -7.15068814e+01 8.64321290e+01 4 -3.31574650e+01 6.71866418e+01 -9.25187086e+01 | -3.31574650e+01 6.71866418e+01 -9.25187086e+01 5 3.17798038e+01 -2.92648635e+01 -4.92367119e+01 | 3.17798038e+01 -2.92648635e+01 -4.92367119e+01 6 3.99752845e+01 3.35851032e+01 5.53232915e+01 | 3.99752845e+01 3.35851032e+01 5.53232915e+01 7 -3.85976234e+01 -7.15068814e+01 8.64321290e+01 | -3.85976234e+01 -7.15068814e+01 8.64321290e+01 8 -3.31574650e+01 6.71866418e+01 -9.25187086e+01 | -3.31574650e+01 6.71866418e+01 -9.25187086e+01 9 3.17798038e+01 -2.92648635e+01 -4.92367119e+01 | 3.17798038e+01 -2.92648635e+01 -4.92367119e+01 10 3.99752845e+01 3.35851032e+01 5.53232915e+01 | 3.99752845e+01 3.35851032e+01 5.53232915e+01 11 -3.85976234e+01 -7.15068814e+01 8.64321290e+01 | -3.85976234e+01 -7.15068814e+01 8.64321290e+01 12 -3.31574650e+01 6.71866418e+01 -9.25187086e+01 | -3.31574650e+01 6.71866418e+01 -9.25187086e+01 13 3.17798038e+01 -2.92648635e+01 -4.92367119e+01 | 3.17798038e+01 -2.92648635e+01 -4.92367119e+01 14 3.99752845e+01 3.35851032e+01 5.53232915e+01 | 3.99752845e+01 3.35851032e+01 5.53232915e+01 15 -3.85976234e+01 -7.15068814e+01 8.64321290e+01 | -3.85976234e+01 -7.15068814e+01 8.64321290e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 222.3752255158777 2^p V(r_1,...,r_N) = 222.3752255158774 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 -2.75943625e+01 -4.32150345e+01 -2.29365834e+01 | -2.75943625e+01 -4.32150345e+01 -2.29365834e+01 1 -9.00396303e-01 6.19470910e+01 -4.90146625e+01 | -9.00396303e-01 6.19470910e+01 -4.90146625e+01 2 2.41895655e+01 -6.41315077e+01 4.57408896e+01 | 2.41895655e+01 -6.41315077e+01 4.57408896e+01 3 4.30519331e+00 4.53994512e+01 2.62103564e+01 | 4.30519331e+00 4.53994512e+01 2.62103564e+01 4 -2.75943625e+01 -4.32150345e+01 -2.29365834e+01 | -2.75943625e+01 -4.32150345e+01 -2.29365834e+01 5 -9.00396303e-01 6.19470910e+01 -4.90146625e+01 | -9.00396303e-01 6.19470910e+01 -4.90146625e+01 6 2.41895655e+01 -6.41315077e+01 4.57408896e+01 | 2.41895655e+01 -6.41315077e+01 4.57408896e+01 7 4.30519331e+00 4.53994512e+01 2.62103564e+01 | 4.30519331e+00 4.53994512e+01 2.62103564e+01 8 -2.75943625e+01 -4.32150345e+01 -2.29365834e+01 | -2.75943625e+01 -4.32150345e+01 -2.29365834e+01 9 -9.00396303e-01 6.19470910e+01 -4.90146625e+01 | -9.00396303e-01 6.19470910e+01 -4.90146625e+01 10 2.41895655e+01 -6.41315077e+01 4.57408896e+01 | 2.41895655e+01 -6.41315077e+01 4.57408896e+01 11 4.30519331e+00 4.53994512e+01 2.62103564e+01 | 4.30519331e+00 4.53994512e+01 2.62103564e+01 12 -2.75943625e+01 -4.32150345e+01 -2.29365834e+01 | -2.75943625e+01 -4.32150345e+01 -2.29365834e+01 13 -9.00396303e-01 6.19470910e+01 -4.90146625e+01 | -9.00396303e-01 6.19470910e+01 -4.90146625e+01 14 2.41895655e+01 -6.41315077e+01 4.57408896e+01 | 2.41895655e+01 -6.41315077e+01 4.57408896e+01 15 4.30519331e+00 4.53994512e+01 2.62103564e+01 | 4.30519331e+00 4.53994512e+01 2.62103564e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 39.44192129036542 2^p V(r_1,...,r_N) = 39.44192129036546 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 -3.52301192e+00 -2.85667171e+01 -3.29124325e+01 | -3.52301192e+00 -2.85667171e+01 -3.29124325e+01 1 -1.70017876e+00 1.77759220e+01 -1.81472240e+01 | -1.70017876e+00 1.77759220e+01 -1.81472240e+01 2 -2.04028377e+01 -3.92166719e+01 2.70918079e+01 | -2.04028377e+01 -3.92166719e+01 2.70918079e+01 3 2.56260284e+01 5.00074669e+01 2.39678486e+01 | 2.56260284e+01 5.00074669e+01 2.39678486e+01 4 -3.52301192e+00 -2.85667171e+01 -3.29124325e+01 | -3.52301192e+00 -2.85667171e+01 -3.29124325e+01 5 -1.70017876e+00 1.77759220e+01 -1.81472240e+01 | -1.70017876e+00 1.77759220e+01 -1.81472240e+01 6 -2.04028377e+01 -3.92166719e+01 2.70918079e+01 | -2.04028377e+01 -3.92166719e+01 2.70918079e+01 7 2.56260284e+01 5.00074669e+01 2.39678486e+01 | 2.56260284e+01 5.00074669e+01 2.39678486e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 395.81755757985803 2^p V(r_1,...,r_N) = 395.81755757985786 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 -9.04780185e+01 -1.43061046e+01 6.23710762e+01 | -9.04780185e+01 -1.43061046e+01 6.23710762e+01 1 6.26939624e+01 3.55565706e+01 2.18015548e+00 | 6.26939624e+01 3.55565706e+01 2.18015548e+00 2 9.69535808e+01 -2.73430652e+01 -4.51907410e+01 | 9.69535808e+01 -2.73430652e+01 -4.51907410e+01 3 -6.91695247e+01 6.09259925e+00 -1.93604907e+01 | -6.91695247e+01 6.09259925e+00 -1.93604907e+01 4 -9.04780185e+01 -1.43061046e+01 6.23710762e+01 | -9.04780185e+01 -1.43061046e+01 6.23710762e+01 5 6.26939624e+01 3.55565706e+01 2.18015548e+00 | 6.26939624e+01 3.55565706e+01 2.18015548e+00 6 9.69535808e+01 -2.73430652e+01 -4.51907410e+01 | 9.69535808e+01 -2.73430652e+01 -4.51907410e+01 7 -6.91695247e+01 6.09259925e+00 -1.93604907e+01 | -6.91695247e+01 6.09259925e+00 -1.93604907e+01 8 -9.04780185e+01 -1.43061046e+01 6.23710762e+01 | -9.04780185e+01 -1.43061046e+01 6.23710762e+01 9 6.26939624e+01 3.55565706e+01 2.18015548e+00 | 6.26939624e+01 3.55565706e+01 2.18015548e+00 10 9.69535808e+01 -2.73430652e+01 -4.51907410e+01 | 9.69535808e+01 -2.73430652e+01 -4.51907410e+01 11 -6.91695247e+01 6.09259925e+00 -1.93604907e+01 | -6.91695247e+01 6.09259925e+00 -1.93604907e+01 12 -9.04780185e+01 -1.43061046e+01 6.23710762e+01 | -9.04780185e+01 -1.43061046e+01 6.23710762e+01 13 6.26939624e+01 3.55565706e+01 2.18015548e+00 | 6.26939624e+01 3.55565706e+01 2.18015548e+00 14 9.69535808e+01 -2.73430652e+01 -4.51907410e+01 | 9.69535808e+01 -2.73430652e+01 -4.51907410e+01 15 -6.91695247e+01 6.09259925e+00 -1.93604907e+01 | -6.91695247e+01 6.09259925e+00 -1.93604907e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 74.02598693457838 2^p V(r_1,...,r_N) = 74.02598693457837 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 -6.41997505e+01 9.23107574e+00 -4.48316683e+01 | -6.41997505e+01 9.23107574e+00 -4.48316683e+01 1 2.96286227e+01 -2.06412249e+01 -4.71035326e+01 | 2.96286227e+01 -2.06412249e+01 -4.71035326e+01 2 6.29888172e+01 2.15837598e+01 5.53250970e+01 | 6.29888172e+01 2.15837598e+01 5.53250970e+01 3 -2.84176894e+01 -1.01736106e+01 3.66101039e+01 | -2.84176894e+01 -1.01736106e+01 3.66101039e+01 4 -6.41997505e+01 9.23107574e+00 -4.48316683e+01 | -6.41997505e+01 9.23107574e+00 -4.48316683e+01 5 2.96286227e+01 -2.06412249e+01 -4.71035326e+01 | 2.96286227e+01 -2.06412249e+01 -4.71035326e+01 6 6.29888172e+01 2.15837598e+01 5.53250970e+01 | 6.29888172e+01 2.15837598e+01 5.53250970e+01 7 -2.84176894e+01 -1.01736106e+01 3.66101039e+01 | -2.84176894e+01 -1.01736106e+01 3.66101039e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 67.08062055877409 2^p V(r_1,...,r_N) = 67.0806205587741 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 -4.54970971e+01 -5.71313135e+01 -1.09523799e+01 | -4.54970971e+01 -5.71313135e+01 -1.09523799e+01 1 4.37055452e+01 5.61850725e+01 -1.66470294e+01 | 4.37055452e+01 5.61850725e+01 -1.66470294e+01 2 3.02311461e+01 -3.52702373e+01 2.31627118e+01 | 3.02311461e+01 -3.52702373e+01 2.31627118e+01 3 -2.84395941e+01 3.62164784e+01 4.43669753e+00 | -2.84395941e+01 3.62164784e+01 4.43669753e+00 4 -4.54970971e+01 -5.71313135e+01 -1.09523799e+01 | -4.54970971e+01 -5.71313135e+01 -1.09523799e+01 5 4.37055452e+01 5.61850725e+01 -1.66470294e+01 | 4.37055452e+01 5.61850725e+01 -1.66470294e+01 6 3.02311461e+01 -3.52702373e+01 2.31627118e+01 | 3.02311461e+01 -3.52702373e+01 2.31627118e+01 7 -2.84395941e+01 3.62164784e+01 4.43669753e+00 | -2.84395941e+01 3.62164784e+01 4.43669753e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 34.32833933474249 2^p V(r_1,...,r_N) = 34.3283393347427 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 -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 | -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 1 1.06611749e+01 4.75682812e+00 -5.81866209e+00 | 1.06611749e+01 4.75682812e+00 -5.81866209e+00 2 1.30637800e+01 -1.29824243e+01 1.27022205e+01 | 1.30637800e+01 -1.29824243e+01 1.27022205e+01 3 -1.62107609e+01 1.25722919e+01 2.08433737e+00 | -1.62107609e+01 1.25722919e+01 2.08433737e+00 4 -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 | -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 5 1.06611749e+01 4.75682812e+00 -5.81866209e+00 | 1.06611749e+01 4.75682812e+00 -5.81866209e+00 6 1.30637800e+01 -1.29824243e+01 1.27022205e+01 | 1.30637800e+01 -1.29824243e+01 1.27022205e+01 7 -1.62107609e+01 1.25722919e+01 2.08433737e+00 | -1.62107609e+01 1.25722919e+01 2.08433737e+00 8 -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 | -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 9 1.06611749e+01 4.75682812e+00 -5.81866209e+00 | 1.06611749e+01 4.75682812e+00 -5.81866209e+00 10 1.30637800e+01 -1.29824243e+01 1.27022205e+01 | 1.30637800e+01 -1.29824243e+01 1.27022205e+01 11 -1.62107609e+01 1.25722919e+01 2.08433737e+00 | -1.62107609e+01 1.25722919e+01 2.08433737e+00 12 -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 | -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 13 1.06611749e+01 4.75682812e+00 -5.81866209e+00 | 1.06611749e+01 4.75682812e+00 -5.81866209e+00 14 1.30637800e+01 -1.29824243e+01 1.27022205e+01 | 1.30637800e+01 -1.29824243e+01 1.27022205e+01 15 -1.62107609e+01 1.25722919e+01 2.08433737e+00 | -1.62107609e+01 1.25722919e+01 2.08433737e+00 16 -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 | -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 17 1.06611749e+01 4.75682812e+00 -5.81866209e+00 | 1.06611749e+01 4.75682812e+00 -5.81866209e+00 18 1.30637800e+01 -1.29824243e+01 1.27022205e+01 | 1.30637800e+01 -1.29824243e+01 1.27022205e+01 19 -1.62107609e+01 1.25722919e+01 2.08433737e+00 | -1.62107609e+01 1.25722919e+01 2.08433737e+00 20 -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 | -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 21 1.06611749e+01 4.75682812e+00 -5.81866209e+00 | 1.06611749e+01 4.75682812e+00 -5.81866209e+00 22 1.30637800e+01 -1.29824243e+01 1.27022205e+01 | 1.30637800e+01 -1.29824243e+01 1.27022205e+01 23 -1.62107609e+01 1.25722919e+01 2.08433737e+00 | -1.62107609e+01 1.25722919e+01 2.08433737e+00 24 -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 | -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 25 1.06611749e+01 4.75682812e+00 -5.81866209e+00 | 1.06611749e+01 4.75682812e+00 -5.81866209e+00 26 1.30637800e+01 -1.29824243e+01 1.27022205e+01 | 1.30637800e+01 -1.29824243e+01 1.27022205e+01 27 -1.62107609e+01 1.25722919e+01 2.08433737e+00 | -1.62107609e+01 1.25722919e+01 2.08433737e+00 28 -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 | -7.51419401e+00 -4.34669571e+00 -8.96789577e+00 29 1.06611749e+01 4.75682812e+00 -5.81866209e+00 | 1.06611749e+01 4.75682812e+00 -5.81866209e+00 30 1.30637800e+01 -1.29824243e+01 1.27022205e+01 | 1.30637800e+01 -1.29824243e+01 1.27022205e+01 31 -1.62107609e+01 1.25722919e+01 2.08433737e+00 | -1.62107609e+01 1.25722919e+01 2.08433737e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 30.858340662123098 2^p V(r_1,...,r_N) = 30.85834066212311 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 6.41570428e+00 1.18402185e+01 -1.90571187e+01 | 6.41570428e+00 1.18402185e+01 -1.90571187e+01 1 -1.21838681e+01 -9.95395624e+00 -1.37870379e+01 | -1.21838681e+01 -9.95395624e+00 -1.37870379e+01 2 1.14017062e+01 1.50458692e+01 1.28053776e+01 | 1.14017062e+01 1.50458692e+01 1.28053776e+01 3 -5.63354236e+00 -1.69321314e+01 2.00387790e+01 | -5.63354236e+00 -1.69321314e+01 2.00387790e+01 4 6.41570428e+00 1.18402185e+01 -1.90571187e+01 | 6.41570428e+00 1.18402185e+01 -1.90571187e+01 5 -1.21838681e+01 -9.95395624e+00 -1.37870379e+01 | -1.21838681e+01 -9.95395624e+00 -1.37870379e+01 6 1.14017062e+01 1.50458692e+01 1.28053776e+01 | 1.14017062e+01 1.50458692e+01 1.28053776e+01 7 -5.63354236e+00 -1.69321314e+01 2.00387790e+01 | -5.63354236e+00 -1.69321314e+01 2.00387790e+01 8 6.41570428e+00 1.18402185e+01 -1.90571187e+01 | 6.41570428e+00 1.18402185e+01 -1.90571187e+01 9 -1.21838681e+01 -9.95395624e+00 -1.37870379e+01 | -1.21838681e+01 -9.95395624e+00 -1.37870379e+01 10 1.14017062e+01 1.50458692e+01 1.28053776e+01 | 1.14017062e+01 1.50458692e+01 1.28053776e+01 11 -5.63354236e+00 -1.69321314e+01 2.00387790e+01 | -5.63354236e+00 -1.69321314e+01 2.00387790e+01 12 6.41570428e+00 1.18402185e+01 -1.90571187e+01 | 6.41570428e+00 1.18402185e+01 -1.90571187e+01 13 -1.21838681e+01 -9.95395624e+00 -1.37870379e+01 | -1.21838681e+01 -9.95395624e+00 -1.37870379e+01 14 1.14017062e+01 1.50458692e+01 1.28053776e+01 | 1.14017062e+01 1.50458692e+01 1.28053776e+01 15 -5.63354236e+00 -1.69321314e+01 2.00387790e+01 | -5.63354236e+00 -1.69321314e+01 2.00387790e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = -2.7576657621204865 2^p V(r_1,...,r_N) = -2.7576657621204395 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 -2.41580950e+00 -1.24887873e+01 -2.94536340e+00 | -2.41580950e+00 -1.24887873e+01 -2.94536340e+00 1 1.26559594e+01 1.13995587e+01 -8.28216456e+00 | 1.26559594e+01 1.13995587e+01 -8.28216456e+00 2 -1.41505585e+00 -9.02301564e+00 2.21650814e+00 | -1.41505585e+00 -9.02301564e+00 2.21650814e+00 3 -8.82509410e+00 1.01122442e+01 9.01101982e+00 | -8.82509410e+00 1.01122442e+01 9.01101982e+00 4 -2.41580950e+00 -1.24887873e+01 -2.94536340e+00 | -2.41580950e+00 -1.24887873e+01 -2.94536340e+00 5 1.26559594e+01 1.13995587e+01 -8.28216456e+00 | 1.26559594e+01 1.13995587e+01 -8.28216456e+00 6 -1.41505585e+00 -9.02301564e+00 2.21650814e+00 | -1.41505585e+00 -9.02301564e+00 2.21650814e+00 7 -8.82509410e+00 1.01122442e+01 9.01101982e+00 | -8.82509410e+00 1.01122442e+01 9.01101982e+00 8 -2.41580950e+00 -1.24887873e+01 -2.94536340e+00 | -2.41580950e+00 -1.24887873e+01 -2.94536340e+00 9 1.26559594e+01 1.13995587e+01 -8.28216456e+00 | 1.26559594e+01 1.13995587e+01 -8.28216456e+00 10 -1.41505585e+00 -9.02301564e+00 2.21650814e+00 | -1.41505585e+00 -9.02301564e+00 2.21650814e+00 11 -8.82509410e+00 1.01122442e+01 9.01101982e+00 | -8.82509410e+00 1.01122442e+01 9.01101982e+00 12 -2.41580950e+00 -1.24887873e+01 -2.94536340e+00 | -2.41580950e+00 -1.24887873e+01 -2.94536340e+00 13 1.26559594e+01 1.13995587e+01 -8.28216456e+00 | 1.26559594e+01 1.13995587e+01 -8.28216456e+00 14 -1.41505585e+00 -9.02301564e+00 2.21650814e+00 | -1.41505585e+00 -9.02301564e+00 2.21650814e+00 15 -8.82509410e+00 1.01122442e+01 9.01101982e+00 | -8.82509410e+00 1.01122442e+01 9.01101982e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -10.574029638565717 2^p V(r_1,...,r_N) = -10.574029638565726 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 -7.42868221e-01 -7.09984715e+00 -4.57085849e+00 | -7.42868221e-01 -7.09984715e+00 -4.57085849e+00 1 3.85279186e+00 5.81215270e+00 -7.11464147e+00 | 3.85279186e+00 5.81215270e+00 -7.11464147e+00 2 -1.35679378e+00 -4.83799928e+00 4.61251218e+00 | -1.35679378e+00 -4.83799928e+00 4.61251218e+00 3 -1.75312986e+00 6.12569373e+00 7.07298778e+00 | -1.75312986e+00 6.12569373e+00 7.07298778e+00 4 -7.42868221e-01 -7.09984715e+00 -4.57085849e+00 | -7.42868221e-01 -7.09984715e+00 -4.57085849e+00 5 3.85279186e+00 5.81215270e+00 -7.11464147e+00 | 3.85279186e+00 5.81215270e+00 -7.11464147e+00 6 -1.35679378e+00 -4.83799928e+00 4.61251218e+00 | -1.35679378e+00 -4.83799928e+00 4.61251218e+00 7 -1.75312986e+00 6.12569373e+00 7.07298778e+00 | -1.75312986e+00 6.12569373e+00 7.07298778e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 0.8335366305893173 2^p V(r_1,...,r_N) = 0.833536630589332 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 -1.12195590e+01 8.34215552e+00 2.29797118e+00 | -1.12195590e+01 8.34215552e+00 2.29797118e+00 1 1.80680027e+01 -5.15326458e+00 1.18153824e+01 | 1.80680027e+01 -5.15326458e+00 1.18153824e+01 2 9.51121781e+00 2.36025933e+00 -4.32346064e+00 | 9.51121781e+00 2.36025933e+00 -4.32346064e+00 3 -1.63596615e+01 -5.54915027e+00 -9.78989299e+00 | -1.63596615e+01 -5.54915027e+00 -9.78989299e+00 4 -1.12195590e+01 8.34215552e+00 2.29797118e+00 | -1.12195590e+01 8.34215552e+00 2.29797118e+00 5 1.80680027e+01 -5.15326458e+00 1.18153824e+01 | 1.80680027e+01 -5.15326458e+00 1.18153824e+01 6 9.51121781e+00 2.36025933e+00 -4.32346064e+00 | 9.51121781e+00 2.36025933e+00 -4.32346064e+00 7 -1.63596615e+01 -5.54915027e+00 -9.78989299e+00 | -1.63596615e+01 -5.54915027e+00 -9.78989299e+00 8 -1.12195590e+01 8.34215552e+00 2.29797118e+00 | -1.12195590e+01 8.34215552e+00 2.29797118e+00 9 1.80680027e+01 -5.15326458e+00 1.18153824e+01 | 1.80680027e+01 -5.15326458e+00 1.18153824e+01 10 9.51121781e+00 2.36025933e+00 -4.32346064e+00 | 9.51121781e+00 2.36025933e+00 -4.32346064e+00 11 -1.63596615e+01 -5.54915027e+00 -9.78989299e+00 | -1.63596615e+01 -5.54915027e+00 -9.78989299e+00 12 -1.12195590e+01 8.34215552e+00 2.29797118e+00 | -1.12195590e+01 8.34215552e+00 2.29797118e+00 13 1.80680027e+01 -5.15326458e+00 1.18153824e+01 | 1.80680027e+01 -5.15326458e+00 1.18153824e+01 14 9.51121781e+00 2.36025933e+00 -4.32346064e+00 | 9.51121781e+00 2.36025933e+00 -4.32346064e+00 15 -1.63596615e+01 -5.54915027e+00 -9.78989299e+00 | -1.63596615e+01 -5.54915027e+00 -9.78989299e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 47.90354037694158 2^p V(r_1,...,r_N) = 47.90354037694155 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 -2.45608567e+01 -1.16072372e+01 -3.41746666e+01 | -2.45608567e+01 -1.16072372e+01 -3.41746666e+01 1 2.10878036e+01 -2.47150700e+01 -3.95229756e+01 | 2.10878036e+01 -2.47150700e+01 -3.95229756e+01 2 2.27806439e+01 2.11977547e+01 4.16474201e+01 | 2.27806439e+01 2.11977547e+01 4.16474201e+01 3 -1.93075908e+01 1.51245525e+01 3.20502222e+01 | -1.93075908e+01 1.51245525e+01 3.20502222e+01 4 -2.45608567e+01 -1.16072372e+01 -3.41746666e+01 | -2.45608567e+01 -1.16072372e+01 -3.41746666e+01 5 2.10878036e+01 -2.47150700e+01 -3.95229756e+01 | 2.10878036e+01 -2.47150700e+01 -3.95229756e+01 6 2.27806439e+01 2.11977547e+01 4.16474201e+01 | 2.27806439e+01 2.11977547e+01 4.16474201e+01 7 -1.93075908e+01 1.51245525e+01 3.20502222e+01 | -1.93075908e+01 1.51245525e+01 3.20502222e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = -10.721570126607581 2^p V(r_1,...,r_N) = -10.721570126607585 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 -4.38080579e+00 -8.28853740e+00 -4.45878908e+00 | -4.38080579e+00 -8.28853740e+00 -4.45878908e+00 1 6.64800730e+00 5.58662788e+00 -4.04309143e+00 | 6.64800730e+00 5.58662788e+00 -4.04309143e+00 2 3.15032708e+00 -4.61286764e+00 2.11163860e+00 | 3.15032708e+00 -4.61286764e+00 2.11163860e+00 3 -5.41752859e+00 7.31477715e+00 6.39024191e+00 | -5.41752859e+00 7.31477715e+00 6.39024191e+00 4 -4.38080579e+00 -8.28853740e+00 -4.45878908e+00 | -4.38080579e+00 -8.28853740e+00 -4.45878908e+00 5 6.64800730e+00 5.58662788e+00 -4.04309143e+00 | 6.64800730e+00 5.58662788e+00 -4.04309143e+00 6 3.15032708e+00 -4.61286764e+00 2.11163860e+00 | 3.15032708e+00 -4.61286764e+00 2.11163860e+00 7 -5.41752859e+00 7.31477715e+00 6.39024191e+00 | -5.41752859e+00 7.31477715e+00 6.39024191e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Au Cu, PBC = TTT (Configuration in file "config-AgAuCu-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)) = 456.08986092803656 2^p V(r_1,...,r_N) = 456.0898609280347 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 2.79468103e+01 4.67365288e+01 2.54646029e+01 | 2.79468103e+01 4.67365288e+01 2.54646029e+01 1 -4.40503213e+01 -4.42342342e+01 4.20745955e+01 | -4.40503213e+01 -4.42342342e+01 4.20745955e+01 2 -2.99700335e+01 4.35291764e+01 -2.49054804e+01 | -2.99700335e+01 4.35291764e+01 -2.49054804e+01 3 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 | 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 4 2.79468103e+01 4.67365288e+01 2.54646029e+01 | 2.79468103e+01 4.67365288e+01 2.54646029e+01 5 -4.40503213e+01 -4.42342342e+01 4.20745955e+01 | -4.40503213e+01 -4.42342342e+01 4.20745955e+01 6 -2.99700335e+01 4.35291764e+01 -2.49054804e+01 | -2.99700335e+01 4.35291764e+01 -2.49054804e+01 7 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 | 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 8 2.79468103e+01 4.67365288e+01 2.54646029e+01 | 2.79468103e+01 4.67365288e+01 2.54646029e+01 9 -4.40503213e+01 -4.42342342e+01 4.20745955e+01 | -4.40503213e+01 -4.42342342e+01 4.20745955e+01 10 -2.99700335e+01 4.35291764e+01 -2.49054804e+01 | -2.99700335e+01 4.35291764e+01 -2.49054804e+01 11 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 | 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 12 2.79468103e+01 4.67365288e+01 2.54646029e+01 | 2.79468103e+01 4.67365288e+01 2.54646029e+01 13 -4.40503213e+01 -4.42342342e+01 4.20745955e+01 | -4.40503213e+01 -4.42342342e+01 4.20745955e+01 14 -2.99700335e+01 4.35291764e+01 -2.49054804e+01 | -2.99700335e+01 4.35291764e+01 -2.49054804e+01 15 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 | 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 16 2.79468103e+01 4.67365288e+01 2.54646029e+01 | 2.79468103e+01 4.67365288e+01 2.54646029e+01 17 -4.40503213e+01 -4.42342342e+01 4.20745955e+01 | -4.40503213e+01 -4.42342342e+01 4.20745955e+01 18 -2.99700335e+01 4.35291764e+01 -2.49054804e+01 | -2.99700335e+01 4.35291764e+01 -2.49054804e+01 19 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 | 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 20 2.79468103e+01 4.67365288e+01 2.54646029e+01 | 2.79468103e+01 4.67365288e+01 2.54646029e+01 21 -4.40503213e+01 -4.42342342e+01 4.20745955e+01 | -4.40503213e+01 -4.42342342e+01 4.20745955e+01 22 -2.99700335e+01 4.35291764e+01 -2.49054804e+01 | -2.99700335e+01 4.35291764e+01 -2.49054804e+01 23 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 | 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 24 2.79468103e+01 4.67365288e+01 2.54646029e+01 | 2.79468103e+01 4.67365288e+01 2.54646029e+01 25 -4.40503213e+01 -4.42342342e+01 4.20745955e+01 | -4.40503213e+01 -4.42342342e+01 4.20745955e+01 26 -2.99700335e+01 4.35291764e+01 -2.49054804e+01 | -2.99700335e+01 4.35291764e+01 -2.49054804e+01 27 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 | 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 28 2.79468103e+01 4.67365288e+01 2.54646029e+01 | 2.79468103e+01 4.67365288e+01 2.54646029e+01 29 -4.40503213e+01 -4.42342342e+01 4.20745955e+01 | -4.40503213e+01 -4.42342342e+01 4.20745955e+01 30 -2.99700335e+01 4.35291764e+01 -2.49054804e+01 | -2.99700335e+01 4.35291764e+01 -2.49054804e+01 31 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 | 4.60735446e+01 -4.60314710e+01 -4.26337181e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Au Cu, PBC = TTF (Configuration in file "config-AgAuCu-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)) = 78.11557377514806 2^p V(r_1,...,r_N) = 78.11557377514805 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 -3.61417471e+00 4.57545826e+00 -2.53897830e+01 | -3.61417471e+00 4.57545826e+00 -2.53897830e+01 1 5.50491982e+00 -1.08147190e+01 -1.85213624e+01 | 5.50491982e+00 -1.08147190e+01 -1.85213624e+01 2 2.40776928e+01 -1.44094053e+01 2.08472823e+01 | 2.40776928e+01 -1.44094053e+01 2.08472823e+01 3 -2.59684379e+01 2.06486660e+01 2.30638631e+01 | -2.59684379e+01 2.06486660e+01 2.30638631e+01 4 -3.61417471e+00 4.57545826e+00 -2.53897830e+01 | -3.61417471e+00 4.57545826e+00 -2.53897830e+01 5 5.50491982e+00 -1.08147190e+01 -1.85213624e+01 | 5.50491982e+00 -1.08147190e+01 -1.85213624e+01 6 2.40776928e+01 -1.44094053e+01 2.08472823e+01 | 2.40776928e+01 -1.44094053e+01 2.08472823e+01 7 -2.59684379e+01 2.06486660e+01 2.30638631e+01 | -2.59684379e+01 2.06486660e+01 2.30638631e+01 8 -3.61417471e+00 4.57545826e+00 -2.53897830e+01 | -3.61417471e+00 4.57545826e+00 -2.53897830e+01 9 5.50491982e+00 -1.08147190e+01 -1.85213624e+01 | 5.50491982e+00 -1.08147190e+01 -1.85213624e+01 10 2.40776928e+01 -1.44094053e+01 2.08472823e+01 | 2.40776928e+01 -1.44094053e+01 2.08472823e+01 11 -2.59684379e+01 2.06486660e+01 2.30638631e+01 | -2.59684379e+01 2.06486660e+01 2.30638631e+01 12 -3.61417471e+00 4.57545826e+00 -2.53897830e+01 | -3.61417471e+00 4.57545826e+00 -2.53897830e+01 13 5.50491982e+00 -1.08147190e+01 -1.85213624e+01 | 5.50491982e+00 -1.08147190e+01 -1.85213624e+01 14 2.40776928e+01 -1.44094053e+01 2.08472823e+01 | 2.40776928e+01 -1.44094053e+01 2.08472823e+01 15 -2.59684379e+01 2.06486660e+01 2.30638631e+01 | -2.59684379e+01 2.06486660e+01 2.30638631e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Au Cu, PBC = TFT (Configuration in file "config-AgAuCu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 58.726497477843296 2^p V(r_1,...,r_N) = 58.72649747784328 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 -3.83892570e+00 -1.73193195e+01 1.98466996e+01 | -3.83892570e+00 -1.73193195e+01 1.98466996e+01 1 -4.77422541e+00 1.51905127e+01 1.62536845e+01 | -4.77422541e+00 1.51905127e+01 1.62536845e+01 2 8.86537181e-01 -1.91122630e+01 -2.05886522e+01 | 8.86537181e-01 -1.91122630e+01 -2.05886522e+01 3 7.72661392e+00 2.12410697e+01 -1.55117319e+01 | 7.72661392e+00 2.12410697e+01 -1.55117319e+01 4 -3.83892570e+00 -1.73193195e+01 1.98466996e+01 | -3.83892570e+00 -1.73193195e+01 1.98466996e+01 5 -4.77422541e+00 1.51905127e+01 1.62536845e+01 | -4.77422541e+00 1.51905127e+01 1.62536845e+01 6 8.86537181e-01 -1.91122630e+01 -2.05886522e+01 | 8.86537181e-01 -1.91122630e+01 -2.05886522e+01 7 7.72661392e+00 2.12410697e+01 -1.55117319e+01 | 7.72661392e+00 2.12410697e+01 -1.55117319e+01 8 -3.83892570e+00 -1.73193195e+01 1.98466996e+01 | -3.83892570e+00 -1.73193195e+01 1.98466996e+01 9 -4.77422541e+00 1.51905127e+01 1.62536845e+01 | -4.77422541e+00 1.51905127e+01 1.62536845e+01 10 8.86537181e-01 -1.91122630e+01 -2.05886522e+01 | 8.86537181e-01 -1.91122630e+01 -2.05886522e+01 11 7.72661392e+00 2.12410697e+01 -1.55117319e+01 | 7.72661392e+00 2.12410697e+01 -1.55117319e+01 12 -3.83892570e+00 -1.73193195e+01 1.98466996e+01 | -3.83892570e+00 -1.73193195e+01 1.98466996e+01 13 -4.77422541e+00 1.51905127e+01 1.62536845e+01 | -4.77422541e+00 1.51905127e+01 1.62536845e+01 14 8.86537181e-01 -1.91122630e+01 -2.05886522e+01 | 8.86537181e-01 -1.91122630e+01 -2.05886522e+01 15 7.72661392e+00 2.12410697e+01 -1.55117319e+01 | 7.72661392e+00 2.12410697e+01 -1.55117319e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Au Cu, PBC = TFF (Configuration in file "config-AgAuCu-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)) = 107.99891953607923 2^p V(r_1,...,r_N) = 107.99891953607921 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 3.48908170e+01 -4.43492539e+01 -4.44977930e+01 | 3.48908170e+01 -4.43492539e+01 -4.44977930e+01 1 -2.15753036e+01 8.93751006e+01 -5.84898031e+01 | -2.15753036e+01 8.93751006e+01 -5.84898031e+01 2 -1.63595437e+01 -6.65421074e+01 7.51566505e+01 | -1.63595437e+01 -6.65421074e+01 7.51566505e+01 3 3.04403035e+00 2.15162607e+01 2.78309455e+01 | 3.04403035e+00 2.15162607e+01 2.78309455e+01 4 3.48908170e+01 -4.43492539e+01 -4.44977930e+01 | 3.48908170e+01 -4.43492539e+01 -4.44977930e+01 5 -2.15753036e+01 8.93751006e+01 -5.84898031e+01 | -2.15753036e+01 8.93751006e+01 -5.84898031e+01 6 -1.63595437e+01 -6.65421074e+01 7.51566505e+01 | -1.63595437e+01 -6.65421074e+01 7.51566505e+01 7 3.04403035e+00 2.15162607e+01 2.78309455e+01 | 3.04403035e+00 2.15162607e+01 2.78309455e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Au Cu, PBC = FTT (Configuration in file "config-AgAuCu-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)) = 144.0906465617891 2^p V(r_1,...,r_N) = 144.09064656178919 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 -4.08382156e+01 2.69811639e+01 -1.36523065e+01 | -4.08382156e+01 2.69811639e+01 -1.36523065e+01 1 4.78793611e+01 -2.86478361e+01 -1.44672090e+01 | 4.78793611e+01 -2.86478361e+01 -1.44672090e+01 2 3.25244974e+01 2.31537321e+01 1.32027038e+01 | 3.25244974e+01 2.31537321e+01 1.32027038e+01 3 -3.95656430e+01 -2.14870599e+01 1.49168116e+01 | -3.95656430e+01 -2.14870599e+01 1.49168116e+01 4 -4.08382156e+01 2.69811639e+01 -1.36523065e+01 | -4.08382156e+01 2.69811639e+01 -1.36523065e+01 5 4.78793611e+01 -2.86478361e+01 -1.44672090e+01 | 4.78793611e+01 -2.86478361e+01 -1.44672090e+01 6 3.25244974e+01 2.31537321e+01 1.32027038e+01 | 3.25244974e+01 2.31537321e+01 1.32027038e+01 7 -3.95656430e+01 -2.14870599e+01 1.49168116e+01 | -3.95656430e+01 -2.14870599e+01 1.49168116e+01 8 -4.08382156e+01 2.69811639e+01 -1.36523065e+01 | -4.08382156e+01 2.69811639e+01 -1.36523065e+01 9 4.78793611e+01 -2.86478361e+01 -1.44672090e+01 | 4.78793611e+01 -2.86478361e+01 -1.44672090e+01 10 3.25244974e+01 2.31537321e+01 1.32027038e+01 | 3.25244974e+01 2.31537321e+01 1.32027038e+01 11 -3.95656430e+01 -2.14870599e+01 1.49168116e+01 | -3.95656430e+01 -2.14870599e+01 1.49168116e+01 12 -4.08382156e+01 2.69811639e+01 -1.36523065e+01 | -4.08382156e+01 2.69811639e+01 -1.36523065e+01 13 4.78793611e+01 -2.86478361e+01 -1.44672090e+01 | 4.78793611e+01 -2.86478361e+01 -1.44672090e+01 14 3.25244974e+01 2.31537321e+01 1.32027038e+01 | 3.25244974e+01 2.31537321e+01 1.32027038e+01 15 -3.95656430e+01 -2.14870599e+01 1.49168116e+01 | -3.95656430e+01 -2.14870599e+01 1.49168116e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Au Cu, PBC = FTF (Configuration in file "config-AgAuCu-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)) = 83.9379517138791 2^p V(r_1,...,r_N) = 83.93795171387906 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 -4.01219990e+01 -4.38120971e+01 -6.18370664e+01 | -4.01219990e+01 -4.38120971e+01 -6.18370664e+01 1 3.59185241e+01 2.19420478e+01 -2.35722968e+01 | 3.59185241e+01 2.19420478e+01 -2.35722968e+01 2 5.33124815e+01 -3.09428200e+01 4.91659033e+01 | 5.33124815e+01 -3.09428200e+01 4.91659033e+01 3 -4.91090065e+01 5.28128692e+01 3.62434599e+01 | -4.91090065e+01 5.28128692e+01 3.62434599e+01 4 -4.01219990e+01 -4.38120971e+01 -6.18370664e+01 | -4.01219990e+01 -4.38120971e+01 -6.18370664e+01 5 3.59185241e+01 2.19420478e+01 -2.35722968e+01 | 3.59185241e+01 2.19420478e+01 -2.35722968e+01 6 5.33124815e+01 -3.09428200e+01 4.91659033e+01 | 5.33124815e+01 -3.09428200e+01 4.91659033e+01 7 -4.91090065e+01 5.28128692e+01 3.62434599e+01 | -4.91090065e+01 5.28128692e+01 3.62434599e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Au Cu, PBC = FFT (Configuration in file "config-AgAuCu-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)) = 35.39781426639025 2^p V(r_1,...,r_N) = 35.39781426639027 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 -2.48828620e+01 -3.33872608e+01 2.89907599e+01 | -2.48828620e+01 -3.33872608e+01 2.89907599e+01 1 2.26164011e+01 2.33415890e+01 1.42863156e+01 | 2.26164011e+01 2.33415890e+01 1.42863156e+01 2 2.18515944e+01 -2.24067666e+01 -1.84509175e+01 | 2.18515944e+01 -2.24067666e+01 -1.84509175e+01 3 -1.95851335e+01 3.24524385e+01 -2.48261579e+01 | -1.95851335e+01 3.24524385e+01 -2.48261579e+01 4 -2.48828620e+01 -3.33872608e+01 2.89907599e+01 | -2.48828620e+01 -3.33872608e+01 2.89907599e+01 5 2.26164011e+01 2.33415890e+01 1.42863156e+01 | 2.26164011e+01 2.33415890e+01 1.42863156e+01 6 2.18515944e+01 -2.24067666e+01 -1.84509175e+01 | 2.18515944e+01 -2.24067666e+01 -1.84509175e+01 7 -1.95851335e+01 3.24524385e+01 -2.48261579e+01 | -1.95851335e+01 3.24524385e+01 -2.48261579e+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.