!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Supported species : Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr 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)) = 440.7437096343584 2^p V(r_1,...,r_N) = 440.7437096343583 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 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 | 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 1 -3.55556924e+01 3.74578121e+01 6.73147261e+00 | -3.55556924e+01 3.74578121e+01 6.73147261e+00 2 -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 | -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 3 1.90701340e+01 3.80431187e+01 1.92324904e+01 | 1.90701340e+01 3.80431187e+01 1.92324904e+01 4 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 | 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 5 -3.55556924e+01 3.74578121e+01 6.73147261e+00 | -3.55556924e+01 3.74578121e+01 6.73147261e+00 6 -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 | -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 7 1.90701340e+01 3.80431187e+01 1.92324904e+01 | 1.90701340e+01 3.80431187e+01 1.92324904e+01 8 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 | 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 9 -3.55556924e+01 3.74578121e+01 6.73147261e+00 | -3.55556924e+01 3.74578121e+01 6.73147261e+00 10 -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 | -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 11 1.90701340e+01 3.80431187e+01 1.92324904e+01 | 1.90701340e+01 3.80431187e+01 1.92324904e+01 12 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 | 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 13 -3.55556924e+01 3.74578121e+01 6.73147261e+00 | -3.55556924e+01 3.74578121e+01 6.73147261e+00 14 -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 | -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 15 1.90701340e+01 3.80431187e+01 1.92324904e+01 | 1.90701340e+01 3.80431187e+01 1.92324904e+01 16 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 | 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 17 -3.55556924e+01 3.74578121e+01 6.73147261e+00 | -3.55556924e+01 3.74578121e+01 6.73147261e+00 18 -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 | -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 19 1.90701340e+01 3.80431187e+01 1.92324904e+01 | 1.90701340e+01 3.80431187e+01 1.92324904e+01 20 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 | 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 21 -3.55556924e+01 3.74578121e+01 6.73147261e+00 | -3.55556924e+01 3.74578121e+01 6.73147261e+00 22 -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 | -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 23 1.90701340e+01 3.80431187e+01 1.92324904e+01 | 1.90701340e+01 3.80431187e+01 1.92324904e+01 24 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 | 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 25 -3.55556924e+01 3.74578121e+01 6.73147261e+00 | -3.55556924e+01 3.74578121e+01 6.73147261e+00 26 -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 | -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 27 1.90701340e+01 3.80431187e+01 1.92324904e+01 | 1.90701340e+01 3.80431187e+01 1.92324904e+01 28 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 | 2.23040572e+01 -4.72305558e+01 -1.49156384e+01 29 -3.55556924e+01 3.74578121e+01 6.73147261e+00 | -3.55556924e+01 3.74578121e+01 6.73147261e+00 30 -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 | -5.81849881e+00 -2.82703750e+01 -1.10483246e+01 31 1.90701340e+01 3.80431187e+01 1.92324904e+01 | 1.90701340e+01 3.80431187e+01 1.92324904e+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)) = 179.89691076324323 2^p V(r_1,...,r_N) = 179.89691076324337 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 3.37541767e+01 4.60720017e+01 -4.19241101e+01 | 3.37541767e+01 4.60720017e+01 -4.19241101e+01 1 -4.32265477e+01 -2.36451096e+01 -4.04268610e+01 | -4.32265477e+01 -2.36451096e+01 -4.04268610e+01 2 -2.24731881e+01 -1.58469699e+01 2.97705321e+01 | -2.24731881e+01 -1.58469699e+01 2.97705321e+01 3 3.19455590e+01 -6.57992223e+00 5.25804389e+01 | 3.19455590e+01 -6.57992223e+00 5.25804389e+01 4 3.37541767e+01 4.60720017e+01 -4.19241101e+01 | 3.37541767e+01 4.60720017e+01 -4.19241101e+01 5 -4.32265477e+01 -2.36451096e+01 -4.04268610e+01 | -4.32265477e+01 -2.36451096e+01 -4.04268610e+01 6 -2.24731881e+01 -1.58469699e+01 2.97705321e+01 | -2.24731881e+01 -1.58469699e+01 2.97705321e+01 7 3.19455590e+01 -6.57992223e+00 5.25804389e+01 | 3.19455590e+01 -6.57992223e+00 5.25804389e+01 8 3.37541767e+01 4.60720017e+01 -4.19241101e+01 | 3.37541767e+01 4.60720017e+01 -4.19241101e+01 9 -4.32265477e+01 -2.36451096e+01 -4.04268610e+01 | -4.32265477e+01 -2.36451096e+01 -4.04268610e+01 10 -2.24731881e+01 -1.58469699e+01 2.97705321e+01 | -2.24731881e+01 -1.58469699e+01 2.97705321e+01 11 3.19455590e+01 -6.57992223e+00 5.25804389e+01 | 3.19455590e+01 -6.57992223e+00 5.25804389e+01 12 3.37541767e+01 4.60720017e+01 -4.19241101e+01 | 3.37541767e+01 4.60720017e+01 -4.19241101e+01 13 -4.32265477e+01 -2.36451096e+01 -4.04268610e+01 | -4.32265477e+01 -2.36451096e+01 -4.04268610e+01 14 -2.24731881e+01 -1.58469699e+01 2.97705321e+01 | -2.24731881e+01 -1.58469699e+01 2.97705321e+01 15 3.19455590e+01 -6.57992223e+00 5.25804389e+01 | 3.19455590e+01 -6.57992223e+00 5.25804389e+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)) = 166.06867086171746 2^p V(r_1,...,r_N) = 166.06867086171766 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 1.92360263e+01 -3.90396198e+01 -2.09089725e+01 | 1.92360263e+01 -3.90396198e+01 -2.09089725e+01 1 -2.76925272e+01 3.52513295e+01 -5.03403092e+00 | -2.76925272e+01 3.52513295e+01 -5.03403092e+00 2 -2.79144877e+01 -4.29735628e+01 1.14099589e+01 | -2.79144877e+01 -4.29735628e+01 1.14099589e+01 3 3.63709886e+01 4.67618531e+01 1.45330445e+01 | 3.63709886e+01 4.67618531e+01 1.45330445e+01 4 1.92360263e+01 -3.90396198e+01 -2.09089725e+01 | 1.92360263e+01 -3.90396198e+01 -2.09089725e+01 5 -2.76925272e+01 3.52513295e+01 -5.03403092e+00 | -2.76925272e+01 3.52513295e+01 -5.03403092e+00 6 -2.79144877e+01 -4.29735628e+01 1.14099589e+01 | -2.79144877e+01 -4.29735628e+01 1.14099589e+01 7 3.63709886e+01 4.67618531e+01 1.45330445e+01 | 3.63709886e+01 4.67618531e+01 1.45330445e+01 8 1.92360263e+01 -3.90396198e+01 -2.09089725e+01 | 1.92360263e+01 -3.90396198e+01 -2.09089725e+01 9 -2.76925272e+01 3.52513295e+01 -5.03403092e+00 | -2.76925272e+01 3.52513295e+01 -5.03403092e+00 10 -2.79144877e+01 -4.29735628e+01 1.14099589e+01 | -2.79144877e+01 -4.29735628e+01 1.14099589e+01 11 3.63709886e+01 4.67618531e+01 1.45330445e+01 | 3.63709886e+01 4.67618531e+01 1.45330445e+01 12 1.92360263e+01 -3.90396198e+01 -2.09089725e+01 | 1.92360263e+01 -3.90396198e+01 -2.09089725e+01 13 -2.76925272e+01 3.52513295e+01 -5.03403092e+00 | -2.76925272e+01 3.52513295e+01 -5.03403092e+00 14 -2.79144877e+01 -4.29735628e+01 1.14099589e+01 | -2.79144877e+01 -4.29735628e+01 1.14099589e+01 15 3.63709886e+01 4.67618531e+01 1.45330445e+01 | 3.63709886e+01 4.67618531e+01 1.45330445e+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)) = 57.04386161313087 2^p V(r_1,...,r_N) = 57.0438616131309 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 1.91570524e+01 -3.93110607e+01 -2.89144117e+01 | 1.91570524e+01 -3.93110607e+01 -2.89144117e+01 1 -2.30213249e+01 3.39010954e+01 -2.67691540e+01 | -2.30213249e+01 3.39010954e+01 -2.67691540e+01 2 -1.92614844e+01 -3.07627373e+01 2.79306386e+01 | -1.92614844e+01 -3.07627373e+01 2.79306386e+01 3 2.31257569e+01 3.61727026e+01 2.77529270e+01 | 2.31257569e+01 3.61727026e+01 2.77529270e+01 4 1.91570524e+01 -3.93110607e+01 -2.89144117e+01 | 1.91570524e+01 -3.93110607e+01 -2.89144117e+01 5 -2.30213249e+01 3.39010954e+01 -2.67691540e+01 | -2.30213249e+01 3.39010954e+01 -2.67691540e+01 6 -1.92614844e+01 -3.07627373e+01 2.79306386e+01 | -1.92614844e+01 -3.07627373e+01 2.79306386e+01 7 2.31257569e+01 3.61727026e+01 2.77529270e+01 | 2.31257569e+01 3.61727026e+01 2.77529270e+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)) = 165.59521763466927 2^p V(r_1,...,r_N) = 165.59521763466947 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 -3.08597272e+01 1.57505105e-01 -9.04730583e+00 | -3.08597272e+01 1.57505105e-01 -9.04730583e+00 1 3.03850776e+01 -2.94525093e+01 2.03382278e+01 | 3.03850776e+01 -2.94525093e+01 2.03382278e+01 2 3.59700703e+01 3.38329539e+01 -2.95443730e+01 | 3.59700703e+01 3.38329539e+01 -2.95443730e+01 3 -3.54954207e+01 -4.53794972e+00 1.82534509e+01 | -3.54954207e+01 -4.53794972e+00 1.82534509e+01 4 -3.08597272e+01 1.57505105e-01 -9.04730583e+00 | -3.08597272e+01 1.57505105e-01 -9.04730583e+00 5 3.03850776e+01 -2.94525093e+01 2.03382278e+01 | 3.03850776e+01 -2.94525093e+01 2.03382278e+01 6 3.59700703e+01 3.38329539e+01 -2.95443730e+01 | 3.59700703e+01 3.38329539e+01 -2.95443730e+01 7 -3.54954207e+01 -4.53794972e+00 1.82534509e+01 | -3.54954207e+01 -4.53794972e+00 1.82534509e+01 8 -3.08597272e+01 1.57505105e-01 -9.04730583e+00 | -3.08597272e+01 1.57505105e-01 -9.04730583e+00 9 3.03850776e+01 -2.94525093e+01 2.03382278e+01 | 3.03850776e+01 -2.94525093e+01 2.03382278e+01 10 3.59700703e+01 3.38329539e+01 -2.95443730e+01 | 3.59700703e+01 3.38329539e+01 -2.95443730e+01 11 -3.54954207e+01 -4.53794972e+00 1.82534509e+01 | -3.54954207e+01 -4.53794972e+00 1.82534509e+01 12 -3.08597272e+01 1.57505105e-01 -9.04730583e+00 | -3.08597272e+01 1.57505105e-01 -9.04730583e+00 13 3.03850776e+01 -2.94525093e+01 2.03382278e+01 | 3.03850776e+01 -2.94525093e+01 2.03382278e+01 14 3.59700703e+01 3.38329539e+01 -2.95443730e+01 | 3.59700703e+01 3.38329539e+01 -2.95443730e+01 15 -3.54954207e+01 -4.53794972e+00 1.82534509e+01 | -3.54954207e+01 -4.53794972e+00 1.82534509e+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)) = 70.94406383589833 2^p V(r_1,...,r_N) = 70.94406383589835 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 -4.77898992e+01 -4.14279363e+00 -4.01489249e+01 | -4.77898992e+01 -4.14279363e+00 -4.01489249e+01 1 3.08827818e+01 1.08815068e+01 -3.30831135e+01 | 3.08827818e+01 1.08815068e+01 -3.30831135e+01 2 4.85648982e+01 3.49308008e+00 4.31591515e+01 | 4.85648982e+01 3.49308008e+00 4.31591515e+01 3 -3.16577808e+01 -1.02317933e+01 3.00728869e+01 | -3.16577808e+01 -1.02317933e+01 3.00728869e+01 4 -4.77898992e+01 -4.14279363e+00 -4.01489249e+01 | -4.77898992e+01 -4.14279363e+00 -4.01489249e+01 5 3.08827818e+01 1.08815068e+01 -3.30831135e+01 | 3.08827818e+01 1.08815068e+01 -3.30831135e+01 6 4.85648982e+01 3.49308008e+00 4.31591515e+01 | 4.85648982e+01 3.49308008e+00 4.31591515e+01 7 -3.16577808e+01 -1.02317933e+01 3.00728869e+01 | -3.16577808e+01 -1.02317933e+01 3.00728869e+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)) = 108.74817076149412 2^p V(r_1,...,r_N) = 108.74817076149417 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 -4.88887210e+01 -3.99448374e+01 2.78786781e+01 | -4.88887210e+01 -3.99448374e+01 2.78786781e+01 1 4.59474357e+01 3.92504522e+01 -2.46593821e+01 | 4.59474357e+01 3.92504522e+01 -2.46593821e+01 2 6.79867988e+01 -4.93545096e+01 -1.19481307e+01 | 6.79867988e+01 -4.93545096e+01 -1.19481307e+01 3 -6.50455135e+01 5.00488948e+01 8.72883469e+00 | -6.50455135e+01 5.00488948e+01 8.72883469e+00 4 -4.88887210e+01 -3.99448374e+01 2.78786781e+01 | -4.88887210e+01 -3.99448374e+01 2.78786781e+01 5 4.59474357e+01 3.92504522e+01 -2.46593821e+01 | 4.59474357e+01 3.92504522e+01 -2.46593821e+01 6 6.79867988e+01 -4.93545096e+01 -1.19481307e+01 | 6.79867988e+01 -4.93545096e+01 -1.19481307e+01 7 -6.50455135e+01 5.00488948e+01 8.72883469e+00 | -6.50455135e+01 5.00488948e+01 8.72883469e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 92.6241754327445 2^p V(r_1,...,r_N) = 92.62417543274317 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 -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 | -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 1 1.97643752e+00 2.68576053e+00 -8.49686910e+00 | 1.97643752e+00 2.68576053e+00 -8.49686910e+00 2 2.15791761e+00 -2.73620180e+00 7.89868196e+00 | 2.15791761e+00 -2.73620180e+00 7.89868196e+00 3 -1.11987781e+00 7.28917984e+00 1.04481729e+01 | -1.11987781e+00 7.28917984e+00 1.04481729e+01 4 -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 | -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 5 1.97643752e+00 2.68576053e+00 -8.49686910e+00 | 1.97643752e+00 2.68576053e+00 -8.49686910e+00 6 2.15791761e+00 -2.73620180e+00 7.89868196e+00 | 2.15791761e+00 -2.73620180e+00 7.89868196e+00 7 -1.11987781e+00 7.28917984e+00 1.04481729e+01 | -1.11987781e+00 7.28917984e+00 1.04481729e+01 8 -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 | -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 9 1.97643752e+00 2.68576053e+00 -8.49686910e+00 | 1.97643752e+00 2.68576053e+00 -8.49686910e+00 10 2.15791761e+00 -2.73620180e+00 7.89868196e+00 | 2.15791761e+00 -2.73620180e+00 7.89868196e+00 11 -1.11987781e+00 7.28917984e+00 1.04481729e+01 | -1.11987781e+00 7.28917984e+00 1.04481729e+01 12 -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 | -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 13 1.97643752e+00 2.68576053e+00 -8.49686910e+00 | 1.97643752e+00 2.68576053e+00 -8.49686910e+00 14 2.15791761e+00 -2.73620180e+00 7.89868196e+00 | 2.15791761e+00 -2.73620180e+00 7.89868196e+00 15 -1.11987781e+00 7.28917984e+00 1.04481729e+01 | -1.11987781e+00 7.28917984e+00 1.04481729e+01 16 -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 | -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 17 1.97643752e+00 2.68576053e+00 -8.49686910e+00 | 1.97643752e+00 2.68576053e+00 -8.49686910e+00 18 2.15791761e+00 -2.73620180e+00 7.89868196e+00 | 2.15791761e+00 -2.73620180e+00 7.89868196e+00 19 -1.11987781e+00 7.28917984e+00 1.04481729e+01 | -1.11987781e+00 7.28917984e+00 1.04481729e+01 20 -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 | -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 21 1.97643752e+00 2.68576053e+00 -8.49686910e+00 | 1.97643752e+00 2.68576053e+00 -8.49686910e+00 22 2.15791761e+00 -2.73620180e+00 7.89868196e+00 | 2.15791761e+00 -2.73620180e+00 7.89868196e+00 23 -1.11987781e+00 7.28917984e+00 1.04481729e+01 | -1.11987781e+00 7.28917984e+00 1.04481729e+01 24 -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 | -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 25 1.97643752e+00 2.68576053e+00 -8.49686910e+00 | 1.97643752e+00 2.68576053e+00 -8.49686910e+00 26 2.15791761e+00 -2.73620180e+00 7.89868196e+00 | 2.15791761e+00 -2.73620180e+00 7.89868196e+00 27 -1.11987781e+00 7.28917984e+00 1.04481729e+01 | -1.11987781e+00 7.28917984e+00 1.04481729e+01 28 -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 | -3.01447732e+00 -7.23873857e+00 -9.84998572e+00 29 1.97643752e+00 2.68576053e+00 -8.49686910e+00 | 1.97643752e+00 2.68576053e+00 -8.49686910e+00 30 2.15791761e+00 -2.73620180e+00 7.89868196e+00 | 2.15791761e+00 -2.73620180e+00 7.89868196e+00 31 -1.11987781e+00 7.28917984e+00 1.04481729e+01 | -1.11987781e+00 7.28917984e+00 1.04481729e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 29.02983597811851 2^p V(r_1,...,r_N) = 29.029835978118395 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 -1.43186035e+00 -6.16916358e+00 -1.34123560e+01 | -1.43186035e+00 -6.16916358e+00 -1.34123560e+01 1 -3.18389939e-01 5.60371568e+00 -1.15354281e+01 | -3.18389939e-01 5.60371568e+00 -1.15354281e+01 2 9.28214139e+00 -8.95109150e+00 1.30348129e+01 | 9.28214139e+00 -8.95109150e+00 1.30348129e+01 3 -7.53189111e+00 9.51653940e+00 1.19129711e+01 | -7.53189111e+00 9.51653940e+00 1.19129711e+01 4 -1.43186035e+00 -6.16916358e+00 -1.34123560e+01 | -1.43186035e+00 -6.16916358e+00 -1.34123560e+01 5 -3.18389939e-01 5.60371568e+00 -1.15354281e+01 | -3.18389939e-01 5.60371568e+00 -1.15354281e+01 6 9.28214139e+00 -8.95109150e+00 1.30348129e+01 | 9.28214139e+00 -8.95109150e+00 1.30348129e+01 7 -7.53189111e+00 9.51653940e+00 1.19129711e+01 | -7.53189111e+00 9.51653940e+00 1.19129711e+01 8 -1.43186035e+00 -6.16916358e+00 -1.34123560e+01 | -1.43186035e+00 -6.16916358e+00 -1.34123560e+01 9 -3.18389939e-01 5.60371568e+00 -1.15354281e+01 | -3.18389939e-01 5.60371568e+00 -1.15354281e+01 10 9.28214139e+00 -8.95109150e+00 1.30348129e+01 | 9.28214139e+00 -8.95109150e+00 1.30348129e+01 11 -7.53189111e+00 9.51653940e+00 1.19129711e+01 | -7.53189111e+00 9.51653940e+00 1.19129711e+01 12 -1.43186035e+00 -6.16916358e+00 -1.34123560e+01 | -1.43186035e+00 -6.16916358e+00 -1.34123560e+01 13 -3.18389939e-01 5.60371568e+00 -1.15354281e+01 | -3.18389939e-01 5.60371568e+00 -1.15354281e+01 14 9.28214139e+00 -8.95109150e+00 1.30348129e+01 | 9.28214139e+00 -8.95109150e+00 1.30348129e+01 15 -7.53189111e+00 9.51653940e+00 1.19129711e+01 | -7.53189111e+00 9.51653940e+00 1.19129711e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 56.30129563312019 2^p V(r_1,...,r_N) = 56.30129563312028 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 6.96245955e+00 -1.91265038e+01 -1.36599169e+01 | 6.96245955e+00 -1.91265038e+01 -1.36599169e+01 1 -3.92728148e+00 1.36857660e+01 -2.07806627e+00 | -3.92728148e+00 1.36857660e+01 -2.07806627e+00 2 -1.34001116e+01 -1.82753118e+01 5.98632212e+00 | -1.34001116e+01 -1.82753118e+01 5.98632212e+00 3 1.03649335e+01 2.37160495e+01 9.75166107e+00 | 1.03649335e+01 2.37160495e+01 9.75166107e+00 4 6.96245955e+00 -1.91265038e+01 -1.36599169e+01 | 6.96245955e+00 -1.91265038e+01 -1.36599169e+01 5 -3.92728148e+00 1.36857660e+01 -2.07806627e+00 | -3.92728148e+00 1.36857660e+01 -2.07806627e+00 6 -1.34001116e+01 -1.82753118e+01 5.98632212e+00 | -1.34001116e+01 -1.82753118e+01 5.98632212e+00 7 1.03649335e+01 2.37160495e+01 9.75166107e+00 | 1.03649335e+01 2.37160495e+01 9.75166107e+00 8 6.96245955e+00 -1.91265038e+01 -1.36599169e+01 | 6.96245955e+00 -1.91265038e+01 -1.36599169e+01 9 -3.92728148e+00 1.36857660e+01 -2.07806627e+00 | -3.92728148e+00 1.36857660e+01 -2.07806627e+00 10 -1.34001116e+01 -1.82753118e+01 5.98632212e+00 | -1.34001116e+01 -1.82753118e+01 5.98632212e+00 11 1.03649335e+01 2.37160495e+01 9.75166107e+00 | 1.03649335e+01 2.37160495e+01 9.75166107e+00 12 6.96245955e+00 -1.91265038e+01 -1.36599169e+01 | 6.96245955e+00 -1.91265038e+01 -1.36599169e+01 13 -3.92728148e+00 1.36857660e+01 -2.07806627e+00 | -3.92728148e+00 1.36857660e+01 -2.07806627e+00 14 -1.34001116e+01 -1.82753118e+01 5.98632212e+00 | -1.34001116e+01 -1.82753118e+01 5.98632212e+00 15 1.03649335e+01 2.37160495e+01 9.75166107e+00 | 1.03649335e+01 2.37160495e+01 9.75166107e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 0.7844228967396163 2^p V(r_1,...,r_N) = 0.7844228967396171 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 2.28441174e+00 -9.67145418e+00 -7.26212536e+00 | 2.28441174e+00 -9.67145418e+00 -7.26212536e+00 1 -3.45962364e+00 7.99472041e+00 -8.80126148e+00 | -3.45962364e+00 7.99472041e+00 -8.80126148e+00 2 1.25436771e+00 -6.73660238e+00 7.39552893e+00 | 1.25436771e+00 -6.73660238e+00 7.39552893e+00 3 -7.91558151e-02 8.41333615e+00 8.66785791e+00 | -7.91558151e-02 8.41333615e+00 8.66785791e+00 4 2.28441174e+00 -9.67145418e+00 -7.26212536e+00 | 2.28441174e+00 -9.67145418e+00 -7.26212536e+00 5 -3.45962364e+00 7.99472041e+00 -8.80126148e+00 | -3.45962364e+00 7.99472041e+00 -8.80126148e+00 6 1.25436771e+00 -6.73660238e+00 7.39552893e+00 | 1.25436771e+00 -6.73660238e+00 7.39552893e+00 7 -7.91558151e-02 8.41333615e+00 8.66785791e+00 | -7.91558151e-02 8.41333615e+00 8.66785791e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 35.500677927052585 2^p V(r_1,...,r_N) = 35.5006779270525 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 -1.22254081e+01 5.76778020e+00 1.11267069e+01 | -1.22254081e+01 5.76778020e+00 1.11267069e+01 1 1.25514855e+01 -2.54626112e+00 5.73541723e+00 | 1.25514855e+01 -2.54626112e+00 5.73541723e+00 2 1.75942664e+01 8.52230545e+00 -1.06301444e+01 | 1.75942664e+01 8.52230545e+00 -1.06301444e+01 3 -1.79203438e+01 -1.17438245e+01 -6.23197976e+00 | -1.79203438e+01 -1.17438245e+01 -6.23197976e+00 4 -1.22254081e+01 5.76778020e+00 1.11267069e+01 | -1.22254081e+01 5.76778020e+00 1.11267069e+01 5 1.25514855e+01 -2.54626112e+00 5.73541723e+00 | 1.25514855e+01 -2.54626112e+00 5.73541723e+00 6 1.75942664e+01 8.52230545e+00 -1.06301444e+01 | 1.75942664e+01 8.52230545e+00 -1.06301444e+01 7 -1.79203438e+01 -1.17438245e+01 -6.23197976e+00 | -1.79203438e+01 -1.17438245e+01 -6.23197976e+00 8 -1.22254081e+01 5.76778020e+00 1.11267069e+01 | -1.22254081e+01 5.76778020e+00 1.11267069e+01 9 1.25514855e+01 -2.54626112e+00 5.73541723e+00 | 1.25514855e+01 -2.54626112e+00 5.73541723e+00 10 1.75942664e+01 8.52230545e+00 -1.06301444e+01 | 1.75942664e+01 8.52230545e+00 -1.06301444e+01 11 -1.79203438e+01 -1.17438245e+01 -6.23197976e+00 | -1.79203438e+01 -1.17438245e+01 -6.23197976e+00 12 -1.22254081e+01 5.76778020e+00 1.11267069e+01 | -1.22254081e+01 5.76778020e+00 1.11267069e+01 13 1.25514855e+01 -2.54626112e+00 5.73541723e+00 | 1.25514855e+01 -2.54626112e+00 5.73541723e+00 14 1.75942664e+01 8.52230545e+00 -1.06301444e+01 | 1.75942664e+01 8.52230545e+00 -1.06301444e+01 15 -1.79203438e+01 -1.17438245e+01 -6.23197976e+00 | -1.79203438e+01 -1.17438245e+01 -6.23197976e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 0.5753445068350133 2^p V(r_1,...,r_N) = 0.5753445068350306 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 -6.11508187e+00 1.47993039e+00 -1.01338486e+01 | -6.11508187e+00 1.47993039e+00 -1.01338486e+01 1 9.95578654e+00 -1.53146126e+00 -6.22000267e+00 | 9.95578654e+00 -1.53146126e+00 -6.22000267e+00 2 6.44779103e+00 1.86539590e+00 9.13171790e+00 | 6.44779103e+00 1.86539590e+00 9.13171790e+00 3 -1.02884957e+01 -1.81386503e+00 7.22213333e+00 | -1.02884957e+01 -1.81386503e+00 7.22213333e+00 4 -6.11508187e+00 1.47993039e+00 -1.01338486e+01 | -6.11508187e+00 1.47993039e+00 -1.01338486e+01 5 9.95578654e+00 -1.53146126e+00 -6.22000267e+00 | 9.95578654e+00 -1.53146126e+00 -6.22000267e+00 6 6.44779103e+00 1.86539590e+00 9.13171790e+00 | 6.44779103e+00 1.86539590e+00 9.13171790e+00 7 -1.02884957e+01 -1.81386503e+00 7.22213333e+00 | -1.02884957e+01 -1.81386503e+00 7.22213333e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 5.6535816497384275 2^p V(r_1,...,r_N) = 5.653581649738439 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 -7.59393966e+00 -1.12891308e+01 -5.23650449e+00 | -7.59393966e+00 -1.12891308e+01 -5.23650449e+00 1 6.34490830e+00 9.07377405e+00 -1.91122950e+00 | 6.34490830e+00 9.07377405e+00 -1.91122950e+00 2 1.33221126e+01 -8.30257128e+00 3.30393228e+00 | 1.33221126e+01 -8.30257128e+00 3.30393228e+00 3 -1.20730812e+01 1.05179280e+01 3.84380171e+00 | -1.20730812e+01 1.05179280e+01 3.84380171e+00 4 -7.59393966e+00 -1.12891308e+01 -5.23650449e+00 | -7.59393966e+00 -1.12891308e+01 -5.23650449e+00 5 6.34490830e+00 9.07377405e+00 -1.91122950e+00 | 6.34490830e+00 9.07377405e+00 -1.91122950e+00 6 1.33221126e+01 -8.30257128e+00 3.30393228e+00 | 1.33221126e+01 -8.30257128e+00 3.30393228e+00 7 -1.20730812e+01 1.05179280e+01 3.84380171e+00 | -1.20730812e+01 1.05179280e+01 3.84380171e+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)) = 675.0466280410011 2^p V(r_1,...,r_N) = 675.046628040998 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 -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 | -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 1 -1.08242524e+01 1.96605007e+01 -2.70420570e+01 | -1.08242524e+01 1.96605007e+01 -2.70420570e+01 2 -5.16784112e+00 1.24599083e+00 2.89116699e+00 | -5.16784112e+00 1.24599083e+00 2.89116699e+00 3 4.00714934e+01 -1.39010808e+01 3.96424548e+01 | 4.00714934e+01 -1.39010808e+01 3.96424548e+01 4 -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 | -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 5 -1.08242524e+01 1.96605007e+01 -2.70420570e+01 | -1.08242524e+01 1.96605007e+01 -2.70420570e+01 6 -5.16784112e+00 1.24599083e+00 2.89116699e+00 | -5.16784112e+00 1.24599083e+00 2.89116699e+00 7 4.00714934e+01 -1.39010808e+01 3.96424548e+01 | 4.00714934e+01 -1.39010808e+01 3.96424548e+01 8 -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 | -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 9 -1.08242524e+01 1.96605007e+01 -2.70420570e+01 | -1.08242524e+01 1.96605007e+01 -2.70420570e+01 10 -5.16784112e+00 1.24599083e+00 2.89116699e+00 | -5.16784112e+00 1.24599083e+00 2.89116699e+00 11 4.00714934e+01 -1.39010808e+01 3.96424548e+01 | 4.00714934e+01 -1.39010808e+01 3.96424548e+01 12 -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 | -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 13 -1.08242524e+01 1.96605007e+01 -2.70420570e+01 | -1.08242524e+01 1.96605007e+01 -2.70420570e+01 14 -5.16784112e+00 1.24599083e+00 2.89116699e+00 | -5.16784112e+00 1.24599083e+00 2.89116699e+00 15 4.00714934e+01 -1.39010808e+01 3.96424548e+01 | 4.00714934e+01 -1.39010808e+01 3.96424548e+01 16 -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 | -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 17 -1.08242524e+01 1.96605007e+01 -2.70420570e+01 | -1.08242524e+01 1.96605007e+01 -2.70420570e+01 18 -5.16784112e+00 1.24599083e+00 2.89116699e+00 | -5.16784112e+00 1.24599083e+00 2.89116699e+00 19 4.00714934e+01 -1.39010808e+01 3.96424548e+01 | 4.00714934e+01 -1.39010808e+01 3.96424548e+01 20 -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 | -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 21 -1.08242524e+01 1.96605007e+01 -2.70420570e+01 | -1.08242524e+01 1.96605007e+01 -2.70420570e+01 22 -5.16784112e+00 1.24599083e+00 2.89116699e+00 | -5.16784112e+00 1.24599083e+00 2.89116699e+00 23 4.00714934e+01 -1.39010808e+01 3.96424548e+01 | 4.00714934e+01 -1.39010808e+01 3.96424548e+01 24 -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 | -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 25 -1.08242524e+01 1.96605007e+01 -2.70420570e+01 | -1.08242524e+01 1.96605007e+01 -2.70420570e+01 26 -5.16784112e+00 1.24599083e+00 2.89116699e+00 | -5.16784112e+00 1.24599083e+00 2.89116699e+00 27 4.00714934e+01 -1.39010808e+01 3.96424548e+01 | 4.00714934e+01 -1.39010808e+01 3.96424548e+01 28 -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 | -2.40793999e+01 -7.00541064e+00 -1.54915647e+01 29 -1.08242524e+01 1.96605007e+01 -2.70420570e+01 | -1.08242524e+01 1.96605007e+01 -2.70420570e+01 30 -5.16784112e+00 1.24599083e+00 2.89116699e+00 | -5.16784112e+00 1.24599083e+00 2.89116699e+00 31 4.00714934e+01 -1.39010808e+01 3.96424548e+01 | 4.00714934e+01 -1.39010808e+01 3.96424548e+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)) = 154.65926282619807 2^p V(r_1,...,r_N) = 154.6592628261989 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 -2.57825891e+01 -1.52145353e+01 -3.73003343e+01 | -2.57825891e+01 -1.52145353e+01 -3.73003343e+01 1 2.29557138e+01 5.52542263e+00 -4.58827615e+01 | 2.29557138e+01 5.52542263e+00 -4.58827615e+01 2 2.02493490e+01 1.28802661e+01 4.45632868e+01 | 2.02493490e+01 1.28802661e+01 4.45632868e+01 3 -1.74224737e+01 -3.19115350e+00 3.86198090e+01 | -1.74224737e+01 -3.19115350e+00 3.86198090e+01 4 -2.57825891e+01 -1.52145353e+01 -3.73003343e+01 | -2.57825891e+01 -1.52145353e+01 -3.73003343e+01 5 2.29557138e+01 5.52542263e+00 -4.58827615e+01 | 2.29557138e+01 5.52542263e+00 -4.58827615e+01 6 2.02493490e+01 1.28802661e+01 4.45632868e+01 | 2.02493490e+01 1.28802661e+01 4.45632868e+01 7 -1.74224737e+01 -3.19115350e+00 3.86198090e+01 | -1.74224737e+01 -3.19115350e+00 3.86198090e+01 8 -2.57825891e+01 -1.52145353e+01 -3.73003343e+01 | -2.57825891e+01 -1.52145353e+01 -3.73003343e+01 9 2.29557138e+01 5.52542263e+00 -4.58827615e+01 | 2.29557138e+01 5.52542263e+00 -4.58827615e+01 10 2.02493490e+01 1.28802661e+01 4.45632868e+01 | 2.02493490e+01 1.28802661e+01 4.45632868e+01 11 -1.74224737e+01 -3.19115350e+00 3.86198090e+01 | -1.74224737e+01 -3.19115350e+00 3.86198090e+01 12 -2.57825891e+01 -1.52145353e+01 -3.73003343e+01 | -2.57825891e+01 -1.52145353e+01 -3.73003343e+01 13 2.29557138e+01 5.52542263e+00 -4.58827615e+01 | 2.29557138e+01 5.52542263e+00 -4.58827615e+01 14 2.02493490e+01 1.28802661e+01 4.45632868e+01 | 2.02493490e+01 1.28802661e+01 4.45632868e+01 15 -1.74224737e+01 -3.19115350e+00 3.86198090e+01 | -1.74224737e+01 -3.19115350e+00 3.86198090e+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)) = 210.96579192825857 2^p V(r_1,...,r_N) = 210.9657919282581 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 3.54929579e+01 -5.57031899e+01 -3.09782532e+01 | 3.54929579e+01 -5.57031899e+01 -3.09782532e+01 1 -2.91056876e+01 4.89873303e+01 -6.06694968e+00 | -2.91056876e+01 4.89873303e+01 -6.06694968e+00 2 -4.58200155e+01 -5.25227430e+01 1.89706580e+01 | -4.58200155e+01 -5.25227430e+01 1.89706580e+01 3 3.94327453e+01 5.92386025e+01 1.80745449e+01 | 3.94327453e+01 5.92386025e+01 1.80745449e+01 4 3.54929579e+01 -5.57031899e+01 -3.09782532e+01 | 3.54929579e+01 -5.57031899e+01 -3.09782532e+01 5 -2.91056876e+01 4.89873303e+01 -6.06694968e+00 | -2.91056876e+01 4.89873303e+01 -6.06694968e+00 6 -4.58200155e+01 -5.25227430e+01 1.89706580e+01 | -4.58200155e+01 -5.25227430e+01 1.89706580e+01 7 3.94327453e+01 5.92386025e+01 1.80745449e+01 | 3.94327453e+01 5.92386025e+01 1.80745449e+01 8 3.54929579e+01 -5.57031899e+01 -3.09782532e+01 | 3.54929579e+01 -5.57031899e+01 -3.09782532e+01 9 -2.91056876e+01 4.89873303e+01 -6.06694968e+00 | -2.91056876e+01 4.89873303e+01 -6.06694968e+00 10 -4.58200155e+01 -5.25227430e+01 1.89706580e+01 | -4.58200155e+01 -5.25227430e+01 1.89706580e+01 11 3.94327453e+01 5.92386025e+01 1.80745449e+01 | 3.94327453e+01 5.92386025e+01 1.80745449e+01 12 3.54929579e+01 -5.57031899e+01 -3.09782532e+01 | 3.54929579e+01 -5.57031899e+01 -3.09782532e+01 13 -2.91056876e+01 4.89873303e+01 -6.06694968e+00 | -2.91056876e+01 4.89873303e+01 -6.06694968e+00 14 -4.58200155e+01 -5.25227430e+01 1.89706580e+01 | -4.58200155e+01 -5.25227430e+01 1.89706580e+01 15 3.94327453e+01 5.92386025e+01 1.80745449e+01 | 3.94327453e+01 5.92386025e+01 1.80745449e+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)) = 19.73732472537781 2^p V(r_1,...,r_N) = 19.737324725377803 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 9.39142885e+00 -1.76808949e+01 -2.20006543e+01 | 9.39142885e+00 -1.76808949e+01 -2.20006543e+01 1 -3.51689929e+00 2.59015799e+01 -2.01589363e+01 | -3.51689929e+00 2.59015799e+01 -2.01589363e+01 2 1.50810909e+00 -3.12222645e+01 2.16639179e+01 | 1.50810909e+00 -3.12222645e+01 2.16639179e+01 3 -7.38263865e+00 2.30015795e+01 2.04956727e+01 | -7.38263865e+00 2.30015795e+01 2.04956727e+01 4 9.39142885e+00 -1.76808949e+01 -2.20006543e+01 | 9.39142885e+00 -1.76808949e+01 -2.20006543e+01 5 -3.51689929e+00 2.59015799e+01 -2.01589363e+01 | -3.51689929e+00 2.59015799e+01 -2.01589363e+01 6 1.50810909e+00 -3.12222645e+01 2.16639179e+01 | 1.50810909e+00 -3.12222645e+01 2.16639179e+01 7 -7.38263865e+00 2.30015795e+01 2.04956727e+01 | -7.38263865e+00 2.30015795e+01 2.04956727e+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)) = 199.24043619010493 2^p V(r_1,...,r_N) = 199.24043619010513 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 -5.18862583e+01 2.17255415e+01 2.42679723e+00 | -5.18862583e+01 2.17255415e+01 2.42679723e+00 1 4.48858256e+01 -1.22242523e+01 7.84220089e+00 | 4.48858256e+01 -1.22242523e+01 7.84220089e+00 2 5.98391811e+01 2.50015160e+01 5.08095548e+00 | 5.98391811e+01 2.50015160e+01 5.08095548e+00 3 -5.28387483e+01 -3.45028052e+01 -1.53499536e+01 | -5.28387483e+01 -3.45028052e+01 -1.53499536e+01 4 -5.18862583e+01 2.17255415e+01 2.42679723e+00 | -5.18862583e+01 2.17255415e+01 2.42679723e+00 5 4.48858256e+01 -1.22242523e+01 7.84220089e+00 | 4.48858256e+01 -1.22242523e+01 7.84220089e+00 6 5.98391811e+01 2.50015160e+01 5.08095548e+00 | 5.98391811e+01 2.50015160e+01 5.08095548e+00 7 -5.28387483e+01 -3.45028052e+01 -1.53499536e+01 | -5.28387483e+01 -3.45028052e+01 -1.53499536e+01 8 -5.18862583e+01 2.17255415e+01 2.42679723e+00 | -5.18862583e+01 2.17255415e+01 2.42679723e+00 9 4.48858256e+01 -1.22242523e+01 7.84220089e+00 | 4.48858256e+01 -1.22242523e+01 7.84220089e+00 10 5.98391811e+01 2.50015160e+01 5.08095548e+00 | 5.98391811e+01 2.50015160e+01 5.08095548e+00 11 -5.28387483e+01 -3.45028052e+01 -1.53499536e+01 | -5.28387483e+01 -3.45028052e+01 -1.53499536e+01 12 -5.18862583e+01 2.17255415e+01 2.42679723e+00 | -5.18862583e+01 2.17255415e+01 2.42679723e+00 13 4.48858256e+01 -1.22242523e+01 7.84220089e+00 | 4.48858256e+01 -1.22242523e+01 7.84220089e+00 14 5.98391811e+01 2.50015160e+01 5.08095548e+00 | 5.98391811e+01 2.50015160e+01 5.08095548e+00 15 -5.28387483e+01 -3.45028052e+01 -1.53499536e+01 | -5.28387483e+01 -3.45028052e+01 -1.53499536e+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)) = 161.6483499843217 2^p V(r_1,...,r_N) = 161.64834998432184 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 -6.62890676e+01 -2.68100538e+01 -8.74216547e+01 | -6.62890676e+01 -2.68100538e+01 -8.74216547e+01 1 5.78698337e+01 -5.80879283e+01 -1.00020719e+02 | 5.78698337e+01 -5.80879283e+01 -1.00020719e+02 2 6.16937410e+01 4.95571996e+01 1.04780305e+02 | 6.16937410e+01 4.95571996e+01 1.04780305e+02 3 -5.32745070e+01 3.53407826e+01 8.26620682e+01 | -5.32745070e+01 3.53407826e+01 8.26620682e+01 4 -6.62890676e+01 -2.68100538e+01 -8.74216547e+01 | -6.62890676e+01 -2.68100538e+01 -8.74216547e+01 5 5.78698337e+01 -5.80879283e+01 -1.00020719e+02 | 5.78698337e+01 -5.80879283e+01 -1.00020719e+02 6 6.16937410e+01 4.95571996e+01 1.04780305e+02 | 6.16937410e+01 4.95571996e+01 1.04780305e+02 7 -5.32745070e+01 3.53407826e+01 8.26620682e+01 | -5.32745070e+01 3.53407826e+01 8.26620682e+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)) = 6.102590446736962 2^p V(r_1,...,r_N) = 6.102590446736983 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 -1.42300499e+01 -2.28635840e+01 -1.04617400e+01 | -1.42300499e+01 -2.28635840e+01 -1.04617400e+01 1 1.93782019e+01 1.68389440e+01 -9.59212654e+00 | 1.93782019e+01 1.68389440e+01 -9.59212654e+00 2 1.13009725e+01 -1.47459597e+01 5.04763313e+00 | 1.13009725e+01 -1.47459597e+01 5.04763313e+00 3 -1.64491245e+01 2.07705998e+01 1.50062334e+01 | -1.64491245e+01 2.07705998e+01 1.50062334e+01 4 -1.42300499e+01 -2.28635840e+01 -1.04617400e+01 | -1.42300499e+01 -2.28635840e+01 -1.04617400e+01 5 1.93782019e+01 1.68389440e+01 -9.59212654e+00 | 1.93782019e+01 1.68389440e+01 -9.59212654e+00 6 1.13009725e+01 -1.47459597e+01 5.04763313e+00 | 1.13009725e+01 -1.47459597e+01 5.04763313e+00 7 -1.64491245e+01 2.07705998e+01 1.50062334e+01 | -1.64491245e+01 2.07705998e+01 1.50062334e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.797010459707256 2^p V(r_1,...,r_N) = 16.797010459708638 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 -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 | -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 1 1.32163694e+01 1.63471821e+01 -8.13134891e+00 | 1.32163694e+01 1.63471821e+01 -8.13134891e+00 2 1.19287733e+01 -2.24216593e+01 1.32324456e+01 | 1.19287733e+01 -2.24216593e+01 1.32324456e+01 3 -1.37911194e+01 1.78675294e+01 4.16841653e+00 | -1.37911194e+01 1.78675294e+01 4.16841653e+00 4 -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 | -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 5 1.32163694e+01 1.63471821e+01 -8.13134891e+00 | 1.32163694e+01 1.63471821e+01 -8.13134891e+00 6 1.19287733e+01 -2.24216593e+01 1.32324456e+01 | 1.19287733e+01 -2.24216593e+01 1.32324456e+01 7 -1.37911194e+01 1.78675294e+01 4.16841653e+00 | -1.37911194e+01 1.78675294e+01 4.16841653e+00 8 -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 | -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 9 1.32163694e+01 1.63471821e+01 -8.13134891e+00 | 1.32163694e+01 1.63471821e+01 -8.13134891e+00 10 1.19287733e+01 -2.24216593e+01 1.32324456e+01 | 1.19287733e+01 -2.24216593e+01 1.32324456e+01 11 -1.37911194e+01 1.78675294e+01 4.16841653e+00 | -1.37911194e+01 1.78675294e+01 4.16841653e+00 12 -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 | -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 13 1.32163694e+01 1.63471821e+01 -8.13134891e+00 | 1.32163694e+01 1.63471821e+01 -8.13134891e+00 14 1.19287733e+01 -2.24216593e+01 1.32324456e+01 | 1.19287733e+01 -2.24216593e+01 1.32324456e+01 15 -1.37911194e+01 1.78675294e+01 4.16841653e+00 | -1.37911194e+01 1.78675294e+01 4.16841653e+00 16 -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 | -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 17 1.32163694e+01 1.63471821e+01 -8.13134891e+00 | 1.32163694e+01 1.63471821e+01 -8.13134891e+00 18 1.19287733e+01 -2.24216593e+01 1.32324456e+01 | 1.19287733e+01 -2.24216593e+01 1.32324456e+01 19 -1.37911194e+01 1.78675294e+01 4.16841653e+00 | -1.37911194e+01 1.78675294e+01 4.16841653e+00 20 -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 | -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 21 1.32163694e+01 1.63471821e+01 -8.13134891e+00 | 1.32163694e+01 1.63471821e+01 -8.13134891e+00 22 1.19287733e+01 -2.24216593e+01 1.32324456e+01 | 1.19287733e+01 -2.24216593e+01 1.32324456e+01 23 -1.37911194e+01 1.78675294e+01 4.16841653e+00 | -1.37911194e+01 1.78675294e+01 4.16841653e+00 24 -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 | -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 25 1.32163694e+01 1.63471821e+01 -8.13134891e+00 | 1.32163694e+01 1.63471821e+01 -8.13134891e+00 26 1.19287733e+01 -2.24216593e+01 1.32324456e+01 | 1.19287733e+01 -2.24216593e+01 1.32324456e+01 27 -1.37911194e+01 1.78675294e+01 4.16841653e+00 | -1.37911194e+01 1.78675294e+01 4.16841653e+00 28 -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 | -1.13540233e+01 -1.17930522e+01 -9.26951318e+00 29 1.32163694e+01 1.63471821e+01 -8.13134891e+00 | 1.32163694e+01 1.63471821e+01 -8.13134891e+00 30 1.19287733e+01 -2.24216593e+01 1.32324456e+01 | 1.19287733e+01 -2.24216593e+01 1.32324456e+01 31 -1.37911194e+01 1.78675294e+01 4.16841653e+00 | -1.37911194e+01 1.78675294e+01 4.16841653e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.278272973891967 2^p V(r_1,...,r_N) = 14.278272973891859 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 -2.24349329e+01 -2.23997982e+01 -1.97545643e+01 | -2.24349329e+01 -2.23997982e+01 -1.97545643e+01 1 1.81778192e+01 2.09118693e+01 -1.68755069e+01 | 1.81778192e+01 2.09118693e+01 -1.68755069e+01 2 9.37301496e+00 -1.16990591e+01 2.17857682e+01 | 9.37301496e+00 -1.16990591e+01 2.17857682e+01 3 -5.11590124e+00 1.31869880e+01 1.48443030e+01 | -5.11590124e+00 1.31869880e+01 1.48443030e+01 4 -2.24349329e+01 -2.23997982e+01 -1.97545643e+01 | -2.24349329e+01 -2.23997982e+01 -1.97545643e+01 5 1.81778192e+01 2.09118693e+01 -1.68755069e+01 | 1.81778192e+01 2.09118693e+01 -1.68755069e+01 6 9.37301496e+00 -1.16990591e+01 2.17857682e+01 | 9.37301496e+00 -1.16990591e+01 2.17857682e+01 7 -5.11590124e+00 1.31869880e+01 1.48443030e+01 | -5.11590124e+00 1.31869880e+01 1.48443030e+01 8 -2.24349329e+01 -2.23997982e+01 -1.97545643e+01 | -2.24349329e+01 -2.23997982e+01 -1.97545643e+01 9 1.81778192e+01 2.09118693e+01 -1.68755069e+01 | 1.81778192e+01 2.09118693e+01 -1.68755069e+01 10 9.37301496e+00 -1.16990591e+01 2.17857682e+01 | 9.37301496e+00 -1.16990591e+01 2.17857682e+01 11 -5.11590124e+00 1.31869880e+01 1.48443030e+01 | -5.11590124e+00 1.31869880e+01 1.48443030e+01 12 -2.24349329e+01 -2.23997982e+01 -1.97545643e+01 | -2.24349329e+01 -2.23997982e+01 -1.97545643e+01 13 1.81778192e+01 2.09118693e+01 -1.68755069e+01 | 1.81778192e+01 2.09118693e+01 -1.68755069e+01 14 9.37301496e+00 -1.16990591e+01 2.17857682e+01 | 9.37301496e+00 -1.16990591e+01 2.17857682e+01 15 -5.11590124e+00 1.31869880e+01 1.48443030e+01 | -5.11590124e+00 1.31869880e+01 1.48443030e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.06392370982145 2^p V(r_1,...,r_N) = 18.063923709821452 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 -1.54705167e+01 -2.62355190e+01 6.24161476e+00 | -1.54705167e+01 -2.62355190e+01 6.24161476e+00 1 1.64386345e+01 2.50158267e+01 1.12220489e+01 | 1.64386345e+01 2.50158267e+01 1.12220489e+01 2 6.08277192e+00 -1.76972810e+01 -1.64162933e+00 | 6.08277192e+00 -1.76972810e+01 -1.64162933e+00 3 -7.05088976e+00 1.89169733e+01 -1.58220343e+01 | -7.05088976e+00 1.89169733e+01 -1.58220343e+01 4 -1.54705167e+01 -2.62355190e+01 6.24161476e+00 | -1.54705167e+01 -2.62355190e+01 6.24161476e+00 5 1.64386345e+01 2.50158267e+01 1.12220489e+01 | 1.64386345e+01 2.50158267e+01 1.12220489e+01 6 6.08277192e+00 -1.76972810e+01 -1.64162933e+00 | 6.08277192e+00 -1.76972810e+01 -1.64162933e+00 7 -7.05088976e+00 1.89169733e+01 -1.58220343e+01 | -7.05088976e+00 1.89169733e+01 -1.58220343e+01 8 -1.54705167e+01 -2.62355190e+01 6.24161476e+00 | -1.54705167e+01 -2.62355190e+01 6.24161476e+00 9 1.64386345e+01 2.50158267e+01 1.12220489e+01 | 1.64386345e+01 2.50158267e+01 1.12220489e+01 10 6.08277192e+00 -1.76972810e+01 -1.64162933e+00 | 6.08277192e+00 -1.76972810e+01 -1.64162933e+00 11 -7.05088976e+00 1.89169733e+01 -1.58220343e+01 | -7.05088976e+00 1.89169733e+01 -1.58220343e+01 12 -1.54705167e+01 -2.62355190e+01 6.24161476e+00 | -1.54705167e+01 -2.62355190e+01 6.24161476e+00 13 1.64386345e+01 2.50158267e+01 1.12220489e+01 | 1.64386345e+01 2.50158267e+01 1.12220489e+01 14 6.08277192e+00 -1.76972810e+01 -1.64162933e+00 | 6.08277192e+00 -1.76972810e+01 -1.64162933e+00 15 -7.05088976e+00 1.89169733e+01 -1.58220343e+01 | -7.05088976e+00 1.89169733e+01 -1.58220343e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.325134891445741 2^p V(r_1,...,r_N) = 3.3251348914457486 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 -3.91289816e+00 -2.26699773e+01 -2.08417393e+01 | -3.91289816e+00 -2.26699773e+01 -2.08417393e+01 1 -5.15638739e+00 7.90023198e+00 -1.52458955e+01 | -5.15638739e+00 7.90023198e+00 -1.52458955e+01 2 7.56629666e+00 -7.02314218e+00 1.16565740e+01 | 7.56629666e+00 -7.02314218e+00 1.16565740e+01 3 1.50298889e+00 2.17928875e+01 2.44310607e+01 | 1.50298889e+00 2.17928875e+01 2.44310607e+01 4 -3.91289816e+00 -2.26699773e+01 -2.08417393e+01 | -3.91289816e+00 -2.26699773e+01 -2.08417393e+01 5 -5.15638739e+00 7.90023198e+00 -1.52458955e+01 | -5.15638739e+00 7.90023198e+00 -1.52458955e+01 6 7.56629666e+00 -7.02314218e+00 1.16565740e+01 | 7.56629666e+00 -7.02314218e+00 1.16565740e+01 7 1.50298889e+00 2.17928875e+01 2.44310607e+01 | 1.50298889e+00 2.17928875e+01 2.44310607e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.699631367020995 2^p V(r_1,...,r_N) = -18.69963136702101 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 -1.29095013e+01 6.22582565e+00 -4.59016910e+00 | -1.29095013e+01 6.22582565e+00 -4.59016910e+00 1 1.08234768e+01 -2.13034306e+00 -6.00957972e+00 | 1.08234768e+01 -2.13034306e+00 -6.00957972e+00 2 1.41551682e+01 3.67948124e+00 9.54489178e+00 | 1.41551682e+01 3.67948124e+00 9.54489178e+00 3 -1.20691437e+01 -7.77496384e+00 1.05485704e+00 | -1.20691437e+01 -7.77496384e+00 1.05485704e+00 4 -1.29095013e+01 6.22582565e+00 -4.59016910e+00 | -1.29095013e+01 6.22582565e+00 -4.59016910e+00 5 1.08234768e+01 -2.13034306e+00 -6.00957972e+00 | 1.08234768e+01 -2.13034306e+00 -6.00957972e+00 6 1.41551682e+01 3.67948124e+00 9.54489178e+00 | 1.41551682e+01 3.67948124e+00 9.54489178e+00 7 -1.20691437e+01 -7.77496384e+00 1.05485704e+00 | -1.20691437e+01 -7.77496384e+00 1.05485704e+00 8 -1.29095013e+01 6.22582565e+00 -4.59016910e+00 | -1.29095013e+01 6.22582565e+00 -4.59016910e+00 9 1.08234768e+01 -2.13034306e+00 -6.00957972e+00 | 1.08234768e+01 -2.13034306e+00 -6.00957972e+00 10 1.41551682e+01 3.67948124e+00 9.54489178e+00 | 1.41551682e+01 3.67948124e+00 9.54489178e+00 11 -1.20691437e+01 -7.77496384e+00 1.05485704e+00 | -1.20691437e+01 -7.77496384e+00 1.05485704e+00 12 -1.29095013e+01 6.22582565e+00 -4.59016910e+00 | -1.29095013e+01 6.22582565e+00 -4.59016910e+00 13 1.08234768e+01 -2.13034306e+00 -6.00957972e+00 | 1.08234768e+01 -2.13034306e+00 -6.00957972e+00 14 1.41551682e+01 3.67948124e+00 9.54489178e+00 | 1.41551682e+01 3.67948124e+00 9.54489178e+00 15 -1.20691437e+01 -7.77496384e+00 1.05485704e+00 | -1.20691437e+01 -7.77496384e+00 1.05485704e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21.042153830340574 2^p V(r_1,...,r_N) = 21.042153830340556 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 -3.72374540e+01 2.05938637e+01 -2.62763561e+01 | -3.72374540e+01 2.05938637e+01 -2.62763561e+01 1 2.81715963e+01 -2.54474736e+01 -2.06910460e+01 | 2.81715963e+01 -2.54474736e+01 -2.06910460e+01 2 2.32060912e+01 1.58355356e+01 2.69308683e+01 | 2.32060912e+01 1.58355356e+01 2.69308683e+01 3 -1.41402335e+01 -1.09819257e+01 2.00365339e+01 | -1.41402335e+01 -1.09819257e+01 2.00365339e+01 4 -3.72374540e+01 2.05938637e+01 -2.62763561e+01 | -3.72374540e+01 2.05938637e+01 -2.62763561e+01 5 2.81715963e+01 -2.54474736e+01 -2.06910460e+01 | 2.81715963e+01 -2.54474736e+01 -2.06910460e+01 6 2.32060912e+01 1.58355356e+01 2.69308683e+01 | 2.32060912e+01 1.58355356e+01 2.69308683e+01 7 -1.41402335e+01 -1.09819257e+01 2.00365339e+01 | -1.41402335e+01 -1.09819257e+01 2.00365339e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.154448338033909 2^p V(r_1,...,r_N) = -6.154448338033919 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 -6.41330922e+00 -1.06386540e+01 5.88140486e+00 | -6.41330922e+00 -1.06386540e+01 5.88140486e+00 1 1.32135285e+01 1.14094745e+01 1.20818609e+01 | 1.32135285e+01 1.14094745e+01 1.20818609e+01 2 9.76187112e+00 -1.00796872e+01 -5.45411153e+00 | 9.76187112e+00 -1.00796872e+01 -5.45411153e+00 3 -1.65620904e+01 9.30886664e+00 -1.25091543e+01 | -1.65620904e+01 9.30886664e+00 -1.25091543e+01 4 -6.41330922e+00 -1.06386540e+01 5.88140486e+00 | -6.41330922e+00 -1.06386540e+01 5.88140486e+00 5 1.32135285e+01 1.14094745e+01 1.20818609e+01 | 1.32135285e+01 1.14094745e+01 1.20818609e+01 6 9.76187112e+00 -1.00796872e+01 -5.45411153e+00 | 9.76187112e+00 -1.00796872e+01 -5.45411153e+00 7 -1.65620904e+01 9.30886664e+00 -1.25091543e+01 | -1.65620904e+01 9.30886664e+00 -1.25091543e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23.63729536766777 2^p V(r_1,...,r_N) = 23.6372953676664 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 -7.28841928e+00 -1.22113026e+01 2.37144182e+00 | -7.28841928e+00 -1.22113026e+01 2.37144182e+00 1 1.33107706e+01 7.09470741e+00 -1.06648843e+01 | 1.33107706e+01 7.09470741e+00 -1.06648843e+01 2 3.23293505e+00 -4.83933118e+00 9.58923319e+00 | 3.23293505e+00 -4.83933118e+00 9.58923319e+00 3 -9.25528641e+00 9.95592632e+00 -1.29579067e+00 | -9.25528641e+00 9.95592632e+00 -1.29579067e+00 4 -7.28841928e+00 -1.22113026e+01 2.37144182e+00 | -7.28841928e+00 -1.22113026e+01 2.37144182e+00 5 1.33107706e+01 7.09470741e+00 -1.06648843e+01 | 1.33107706e+01 7.09470741e+00 -1.06648843e+01 6 3.23293505e+00 -4.83933118e+00 9.58923319e+00 | 3.23293505e+00 -4.83933118e+00 9.58923319e+00 7 -9.25528641e+00 9.95592632e+00 -1.29579067e+00 | -9.25528641e+00 9.95592632e+00 -1.29579067e+00 8 -7.28841928e+00 -1.22113026e+01 2.37144182e+00 | -7.28841928e+00 -1.22113026e+01 2.37144182e+00 9 1.33107706e+01 7.09470741e+00 -1.06648843e+01 | 1.33107706e+01 7.09470741e+00 -1.06648843e+01 10 3.23293505e+00 -4.83933118e+00 9.58923319e+00 | 3.23293505e+00 -4.83933118e+00 9.58923319e+00 11 -9.25528641e+00 9.95592632e+00 -1.29579067e+00 | -9.25528641e+00 9.95592632e+00 -1.29579067e+00 12 -7.28841928e+00 -1.22113026e+01 2.37144182e+00 | -7.28841928e+00 -1.22113026e+01 2.37144182e+00 13 1.33107706e+01 7.09470741e+00 -1.06648843e+01 | 1.33107706e+01 7.09470741e+00 -1.06648843e+01 14 3.23293505e+00 -4.83933118e+00 9.58923319e+00 | 3.23293505e+00 -4.83933118e+00 9.58923319e+00 15 -9.25528641e+00 9.95592632e+00 -1.29579067e+00 | -9.25528641e+00 9.95592632e+00 -1.29579067e+00 16 -7.28841928e+00 -1.22113026e+01 2.37144182e+00 | -7.28841928e+00 -1.22113026e+01 2.37144182e+00 17 1.33107706e+01 7.09470741e+00 -1.06648843e+01 | 1.33107706e+01 7.09470741e+00 -1.06648843e+01 18 3.23293505e+00 -4.83933118e+00 9.58923319e+00 | 3.23293505e+00 -4.83933118e+00 9.58923319e+00 19 -9.25528641e+00 9.95592632e+00 -1.29579067e+00 | -9.25528641e+00 9.95592632e+00 -1.29579067e+00 20 -7.28841928e+00 -1.22113026e+01 2.37144182e+00 | -7.28841928e+00 -1.22113026e+01 2.37144182e+00 21 1.33107706e+01 7.09470741e+00 -1.06648843e+01 | 1.33107706e+01 7.09470741e+00 -1.06648843e+01 22 3.23293505e+00 -4.83933118e+00 9.58923319e+00 | 3.23293505e+00 -4.83933118e+00 9.58923319e+00 23 -9.25528641e+00 9.95592632e+00 -1.29579067e+00 | -9.25528641e+00 9.95592632e+00 -1.29579067e+00 24 -7.28841928e+00 -1.22113026e+01 2.37144182e+00 | -7.28841928e+00 -1.22113026e+01 2.37144182e+00 25 1.33107706e+01 7.09470741e+00 -1.06648843e+01 | 1.33107706e+01 7.09470741e+00 -1.06648843e+01 26 3.23293505e+00 -4.83933118e+00 9.58923319e+00 | 3.23293505e+00 -4.83933118e+00 9.58923319e+00 27 -9.25528641e+00 9.95592632e+00 -1.29579067e+00 | -9.25528641e+00 9.95592632e+00 -1.29579067e+00 28 -7.28841928e+00 -1.22113026e+01 2.37144182e+00 | -7.28841928e+00 -1.22113026e+01 2.37144182e+00 29 1.33107706e+01 7.09470741e+00 -1.06648843e+01 | 1.33107706e+01 7.09470741e+00 -1.06648843e+01 30 3.23293505e+00 -4.83933118e+00 9.58923319e+00 | 3.23293505e+00 -4.83933118e+00 9.58923319e+00 31 -9.25528641e+00 9.95592632e+00 -1.29579067e+00 | -9.25528641e+00 9.95592632e+00 -1.29579067e+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)) = -4.562358489782012 2^p V(r_1,...,r_N) = -4.562358489782019 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 -5.98171114e+00 -8.60898675e+00 -1.03332417e+01 | -5.98171114e+00 -8.60898675e+00 -1.03332417e+01 1 4.08170598e+00 6.76748725e+00 -8.15506625e+00 | 4.08170598e+00 6.76748725e+00 -8.15506625e+00 2 1.06875998e+01 -1.11693710e+01 1.07006378e+01 | 1.06875998e+01 -1.11693710e+01 1.07006378e+01 3 -8.78759469e+00 1.30108705e+01 7.78767014e+00 | -8.78759469e+00 1.30108705e+01 7.78767014e+00 4 -5.98171114e+00 -8.60898675e+00 -1.03332417e+01 | -5.98171114e+00 -8.60898675e+00 -1.03332417e+01 5 4.08170598e+00 6.76748725e+00 -8.15506625e+00 | 4.08170598e+00 6.76748725e+00 -8.15506625e+00 6 1.06875998e+01 -1.11693710e+01 1.07006378e+01 | 1.06875998e+01 -1.11693710e+01 1.07006378e+01 7 -8.78759469e+00 1.30108705e+01 7.78767014e+00 | -8.78759469e+00 1.30108705e+01 7.78767014e+00 8 -5.98171114e+00 -8.60898675e+00 -1.03332417e+01 | -5.98171114e+00 -8.60898675e+00 -1.03332417e+01 9 4.08170598e+00 6.76748725e+00 -8.15506625e+00 | 4.08170598e+00 6.76748725e+00 -8.15506625e+00 10 1.06875998e+01 -1.11693710e+01 1.07006378e+01 | 1.06875998e+01 -1.11693710e+01 1.07006378e+01 11 -8.78759469e+00 1.30108705e+01 7.78767014e+00 | -8.78759469e+00 1.30108705e+01 7.78767014e+00 12 -5.98171114e+00 -8.60898675e+00 -1.03332417e+01 | -5.98171114e+00 -8.60898675e+00 -1.03332417e+01 13 4.08170598e+00 6.76748725e+00 -8.15506625e+00 | 4.08170598e+00 6.76748725e+00 -8.15506625e+00 14 1.06875998e+01 -1.11693710e+01 1.07006378e+01 | 1.06875998e+01 -1.11693710e+01 1.07006378e+01 15 -8.78759469e+00 1.30108705e+01 7.78767014e+00 | -8.78759469e+00 1.30108705e+01 7.78767014e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 10.374923014255824 2^p V(r_1,...,r_N) = 10.374923014255824 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 1.12878934e+01 -1.16478295e+01 1.76824836e+01 | 1.12878934e+01 -1.16478295e+01 1.76824836e+01 1 2.51450655e+00 1.03323804e+01 7.31149298e+00 | 2.51450655e+00 1.03323804e+01 7.31149298e+00 2 -1.63567121e+01 -1.22822028e+01 -1.73012865e+01 | -1.63567121e+01 -1.22822028e+01 -1.73012865e+01 3 2.55431218e+00 1.35976518e+01 -7.69269009e+00 | 2.55431218e+00 1.35976518e+01 -7.69269009e+00 4 1.12878934e+01 -1.16478295e+01 1.76824836e+01 | 1.12878934e+01 -1.16478295e+01 1.76824836e+01 5 2.51450655e+00 1.03323804e+01 7.31149298e+00 | 2.51450655e+00 1.03323804e+01 7.31149298e+00 6 -1.63567121e+01 -1.22822028e+01 -1.73012865e+01 | -1.63567121e+01 -1.22822028e+01 -1.73012865e+01 7 2.55431218e+00 1.35976518e+01 -7.69269009e+00 | 2.55431218e+00 1.35976518e+01 -7.69269009e+00 8 1.12878934e+01 -1.16478295e+01 1.76824836e+01 | 1.12878934e+01 -1.16478295e+01 1.76824836e+01 9 2.51450655e+00 1.03323804e+01 7.31149298e+00 | 2.51450655e+00 1.03323804e+01 7.31149298e+00 10 -1.63567121e+01 -1.22822028e+01 -1.73012865e+01 | -1.63567121e+01 -1.22822028e+01 -1.73012865e+01 11 2.55431218e+00 1.35976518e+01 -7.69269009e+00 | 2.55431218e+00 1.35976518e+01 -7.69269009e+00 12 1.12878934e+01 -1.16478295e+01 1.76824836e+01 | 1.12878934e+01 -1.16478295e+01 1.76824836e+01 13 2.51450655e+00 1.03323804e+01 7.31149298e+00 | 2.51450655e+00 1.03323804e+01 7.31149298e+00 14 -1.63567121e+01 -1.22822028e+01 -1.73012865e+01 | -1.63567121e+01 -1.22822028e+01 -1.73012865e+01 15 2.55431218e+00 1.35976518e+01 -7.69269009e+00 | 2.55431218e+00 1.35976518e+01 -7.69269009e+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)) = -0.6792413583633858 2^p V(r_1,...,r_N) = -0.679241358363382 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 1.00486807e+01 -8.95499217e+00 -1.34003073e+01 | 1.00486807e+01 -8.95499217e+00 -1.34003073e+01 1 -5.40650823e+00 1.14825983e+01 -9.53396627e+00 | -5.40650823e+00 1.14825983e+01 -9.53396627e+00 2 -8.97816971e+00 -1.00401033e+01 1.42678839e+01 | -8.97816971e+00 -1.00401033e+01 1.42678839e+01 3 4.33599725e+00 7.51249717e+00 8.66638970e+00 | 4.33599725e+00 7.51249717e+00 8.66638970e+00 4 1.00486807e+01 -8.95499217e+00 -1.34003073e+01 | 1.00486807e+01 -8.95499217e+00 -1.34003073e+01 5 -5.40650823e+00 1.14825983e+01 -9.53396627e+00 | -5.40650823e+00 1.14825983e+01 -9.53396627e+00 6 -8.97816971e+00 -1.00401033e+01 1.42678839e+01 | -8.97816971e+00 -1.00401033e+01 1.42678839e+01 7 4.33599725e+00 7.51249717e+00 8.66638970e+00 | 4.33599725e+00 7.51249717e+00 8.66638970e+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)) = 25.544905148864615 2^p V(r_1,...,r_N) = 25.54490514886465 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 -1.47337011e+01 -1.72435380e+01 2.38205035e+01 | -1.47337011e+01 -1.72435380e+01 2.38205035e+01 1 1.15538562e+01 4.51166697e+00 9.83677183e+00 | 1.15538562e+01 4.51166697e+00 9.83677183e+00 2 1.87950869e+01 -9.72093945e+00 -1.46580140e+01 | 1.87950869e+01 -9.72093945e+00 -1.46580140e+01 3 -1.56152420e+01 2.24528105e+01 -1.89992613e+01 | -1.56152420e+01 2.24528105e+01 -1.89992613e+01 4 -1.47337011e+01 -1.72435380e+01 2.38205035e+01 | -1.47337011e+01 -1.72435380e+01 2.38205035e+01 5 1.15538562e+01 4.51166697e+00 9.83677183e+00 | 1.15538562e+01 4.51166697e+00 9.83677183e+00 6 1.87950869e+01 -9.72093945e+00 -1.46580140e+01 | 1.87950869e+01 -9.72093945e+00 -1.46580140e+01 7 -1.56152420e+01 2.24528105e+01 -1.89992613e+01 | -1.56152420e+01 2.24528105e+01 -1.89992613e+01 8 -1.47337011e+01 -1.72435380e+01 2.38205035e+01 | -1.47337011e+01 -1.72435380e+01 2.38205035e+01 9 1.15538562e+01 4.51166697e+00 9.83677183e+00 | 1.15538562e+01 4.51166697e+00 9.83677183e+00 10 1.87950869e+01 -9.72093945e+00 -1.46580140e+01 | 1.87950869e+01 -9.72093945e+00 -1.46580140e+01 11 -1.56152420e+01 2.24528105e+01 -1.89992613e+01 | -1.56152420e+01 2.24528105e+01 -1.89992613e+01 12 -1.47337011e+01 -1.72435380e+01 2.38205035e+01 | -1.47337011e+01 -1.72435380e+01 2.38205035e+01 13 1.15538562e+01 4.51166697e+00 9.83677183e+00 | 1.15538562e+01 4.51166697e+00 9.83677183e+00 14 1.87950869e+01 -9.72093945e+00 -1.46580140e+01 | 1.87950869e+01 -9.72093945e+00 -1.46580140e+01 15 -1.56152420e+01 2.24528105e+01 -1.89992613e+01 | -1.56152420e+01 2.24528105e+01 -1.89992613e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -5.493456645821024 2^p V(r_1,...,r_N) = -5.493456645821025 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 -9.00959926e+00 -2.02454152e+00 -5.64495603e+00 | -9.00959926e+00 -2.02454152e+00 -5.64495603e+00 1 1.00588773e+01 2.15739719e+00 -6.98315271e+00 | 1.00588773e+01 2.15739719e+00 -6.98315271e+00 2 1.05647240e+01 5.67995659e+00 5.92287093e+00 | 1.05647240e+01 5.67995659e+00 5.92287093e+00 3 -1.16140020e+01 -5.81281225e+00 6.70523781e+00 | -1.16140020e+01 -5.81281225e+00 6.70523781e+00 4 -9.00959926e+00 -2.02454152e+00 -5.64495603e+00 | -9.00959926e+00 -2.02454152e+00 -5.64495603e+00 5 1.00588773e+01 2.15739719e+00 -6.98315271e+00 | 1.00588773e+01 2.15739719e+00 -6.98315271e+00 6 1.05647240e+01 5.67995659e+00 5.92287093e+00 | 1.05647240e+01 5.67995659e+00 5.92287093e+00 7 -1.16140020e+01 -5.81281225e+00 6.70523781e+00 | -1.16140020e+01 -5.81281225e+00 6.70523781e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -7.075042219657449 2^p V(r_1,...,r_N) = -7.075042219657467 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 -6.15597021e+00 -8.47246818e+00 2.36706341e+00 | -6.15597021e+00 -8.47246818e+00 2.36706341e+00 1 8.03088882e+00 9.42748651e+00 -2.42045998e+00 | 8.03088882e+00 9.42748651e+00 -2.42045998e+00 2 4.34428910e+00 -9.07273026e+00 4.01895334e+00 | 4.34428910e+00 -9.07273026e+00 4.01895334e+00 3 -6.21920771e+00 8.11771192e+00 -3.96555676e+00 | -6.21920771e+00 8.11771192e+00 -3.96555676e+00 4 -6.15597021e+00 -8.47246818e+00 2.36706341e+00 | -6.15597021e+00 -8.47246818e+00 2.36706341e+00 5 8.03088882e+00 9.42748651e+00 -2.42045998e+00 | 8.03088882e+00 9.42748651e+00 -2.42045998e+00 6 4.34428910e+00 -9.07273026e+00 4.01895334e+00 | 4.34428910e+00 -9.07273026e+00 4.01895334e+00 7 -6.21920771e+00 8.11771192e+00 -3.96555676e+00 | -6.21920771e+00 8.11771192e+00 -3.96555676e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 63.32980158663364 2^p V(r_1,...,r_N) = 63.32980158663597 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 -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 | -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 1 2.38042483e+01 4.82190579e+00 3.24870312e+00 | 2.38042483e+01 4.82190579e+00 3.24870312e+00 2 2.21184846e+01 -7.91353536e+00 1.46512048e+01 | 2.21184846e+01 -7.91353536e+00 1.46512048e+01 3 -2.17023021e+01 1.47892851e+01 1.22294148e+01 | -2.17023021e+01 1.47892851e+01 1.22294148e+01 4 -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 | -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 5 2.38042483e+01 4.82190579e+00 3.24870312e+00 | 2.38042483e+01 4.82190579e+00 3.24870312e+00 6 2.21184846e+01 -7.91353536e+00 1.46512048e+01 | 2.21184846e+01 -7.91353536e+00 1.46512048e+01 7 -2.17023021e+01 1.47892851e+01 1.22294148e+01 | -2.17023021e+01 1.47892851e+01 1.22294148e+01 8 -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 | -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 9 2.38042483e+01 4.82190579e+00 3.24870312e+00 | 2.38042483e+01 4.82190579e+00 3.24870312e+00 10 2.21184846e+01 -7.91353536e+00 1.46512048e+01 | 2.21184846e+01 -7.91353536e+00 1.46512048e+01 11 -2.17023021e+01 1.47892851e+01 1.22294148e+01 | -2.17023021e+01 1.47892851e+01 1.22294148e+01 12 -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 | -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 13 2.38042483e+01 4.82190579e+00 3.24870312e+00 | 2.38042483e+01 4.82190579e+00 3.24870312e+00 14 2.21184846e+01 -7.91353536e+00 1.46512048e+01 | 2.21184846e+01 -7.91353536e+00 1.46512048e+01 15 -2.17023021e+01 1.47892851e+01 1.22294148e+01 | -2.17023021e+01 1.47892851e+01 1.22294148e+01 16 -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 | -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 17 2.38042483e+01 4.82190579e+00 3.24870312e+00 | 2.38042483e+01 4.82190579e+00 3.24870312e+00 18 2.21184846e+01 -7.91353536e+00 1.46512048e+01 | 2.21184846e+01 -7.91353536e+00 1.46512048e+01 19 -2.17023021e+01 1.47892851e+01 1.22294148e+01 | -2.17023021e+01 1.47892851e+01 1.22294148e+01 20 -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 | -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 21 2.38042483e+01 4.82190579e+00 3.24870312e+00 | 2.38042483e+01 4.82190579e+00 3.24870312e+00 22 2.21184846e+01 -7.91353536e+00 1.46512048e+01 | 2.21184846e+01 -7.91353536e+00 1.46512048e+01 23 -2.17023021e+01 1.47892851e+01 1.22294148e+01 | -2.17023021e+01 1.47892851e+01 1.22294148e+01 24 -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 | -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 25 2.38042483e+01 4.82190579e+00 3.24870312e+00 | 2.38042483e+01 4.82190579e+00 3.24870312e+00 26 2.21184846e+01 -7.91353536e+00 1.46512048e+01 | 2.21184846e+01 -7.91353536e+00 1.46512048e+01 27 -2.17023021e+01 1.47892851e+01 1.22294148e+01 | -2.17023021e+01 1.47892851e+01 1.22294148e+01 28 -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 | -2.42204307e+01 -1.16976555e+01 -3.01293228e+01 29 2.38042483e+01 4.82190579e+00 3.24870312e+00 | 2.38042483e+01 4.82190579e+00 3.24870312e+00 30 2.21184846e+01 -7.91353536e+00 1.46512048e+01 | 2.21184846e+01 -7.91353536e+00 1.46512048e+01 31 -2.17023021e+01 1.47892851e+01 1.22294148e+01 | -2.17023021e+01 1.47892851e+01 1.22294148e+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)) = -7.6315433893366995 2^p V(r_1,...,r_N) = -7.6315433893368 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 7.55310870e+00 7.58156096e+00 -1.27553764e+01 | 7.55310870e+00 7.58156096e+00 -1.27553764e+01 1 -7.05351642e+00 -1.28678709e+01 -1.01972484e+01 | -7.05351642e+00 -1.28678709e+01 -1.01972484e+01 2 1.29899659e+01 -9.80004035e+00 1.27048206e+01 | 1.29899659e+01 -9.80004035e+00 1.27048206e+01 3 -1.34895581e+01 1.50863503e+01 1.02478043e+01 | -1.34895581e+01 1.50863503e+01 1.02478043e+01 4 7.55310870e+00 7.58156096e+00 -1.27553764e+01 | 7.55310870e+00 7.58156096e+00 -1.27553764e+01 5 -7.05351642e+00 -1.28678709e+01 -1.01972484e+01 | -7.05351642e+00 -1.28678709e+01 -1.01972484e+01 6 1.29899659e+01 -9.80004035e+00 1.27048206e+01 | 1.29899659e+01 -9.80004035e+00 1.27048206e+01 7 -1.34895581e+01 1.50863503e+01 1.02478043e+01 | -1.34895581e+01 1.50863503e+01 1.02478043e+01 8 7.55310870e+00 7.58156096e+00 -1.27553764e+01 | 7.55310870e+00 7.58156096e+00 -1.27553764e+01 9 -7.05351642e+00 -1.28678709e+01 -1.01972484e+01 | -7.05351642e+00 -1.28678709e+01 -1.01972484e+01 10 1.29899659e+01 -9.80004035e+00 1.27048206e+01 | 1.29899659e+01 -9.80004035e+00 1.27048206e+01 11 -1.34895581e+01 1.50863503e+01 1.02478043e+01 | -1.34895581e+01 1.50863503e+01 1.02478043e+01 12 7.55310870e+00 7.58156096e+00 -1.27553764e+01 | 7.55310870e+00 7.58156096e+00 -1.27553764e+01 13 -7.05351642e+00 -1.28678709e+01 -1.01972484e+01 | -7.05351642e+00 -1.28678709e+01 -1.01972484e+01 14 1.29899659e+01 -9.80004035e+00 1.27048206e+01 | 1.29899659e+01 -9.80004035e+00 1.27048206e+01 15 -1.34895581e+01 1.50863503e+01 1.02478043e+01 | -1.34895581e+01 1.50863503e+01 1.02478043e+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)) = 55.96669043651205 2^p V(r_1,...,r_N) = 55.96669043651208 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 -1.41372487e+01 -3.24391148e+01 2.75178620e+01 | -1.41372487e+01 -3.24391148e+01 2.75178620e+01 1 -5.33339344e+00 2.40407590e+01 -4.02974566e+00 | -5.33339344e+00 2.40407590e+01 -4.02974566e+00 2 3.69433868e+01 -3.75296572e+01 -1.29603923e+01 | 3.69433868e+01 -3.75296572e+01 -1.29603923e+01 3 -1.74727447e+01 4.59280130e+01 -1.05277241e+01 | -1.74727447e+01 4.59280130e+01 -1.05277241e+01 4 -1.41372487e+01 -3.24391148e+01 2.75178620e+01 | -1.41372487e+01 -3.24391148e+01 2.75178620e+01 5 -5.33339344e+00 2.40407590e+01 -4.02974566e+00 | -5.33339344e+00 2.40407590e+01 -4.02974566e+00 6 3.69433868e+01 -3.75296572e+01 -1.29603923e+01 | 3.69433868e+01 -3.75296572e+01 -1.29603923e+01 7 -1.74727447e+01 4.59280130e+01 -1.05277241e+01 | -1.74727447e+01 4.59280130e+01 -1.05277241e+01 8 -1.41372487e+01 -3.24391148e+01 2.75178620e+01 | -1.41372487e+01 -3.24391148e+01 2.75178620e+01 9 -5.33339344e+00 2.40407590e+01 -4.02974566e+00 | -5.33339344e+00 2.40407590e+01 -4.02974566e+00 10 3.69433868e+01 -3.75296572e+01 -1.29603923e+01 | 3.69433868e+01 -3.75296572e+01 -1.29603923e+01 11 -1.74727447e+01 4.59280130e+01 -1.05277241e+01 | -1.74727447e+01 4.59280130e+01 -1.05277241e+01 12 -1.41372487e+01 -3.24391148e+01 2.75178620e+01 | -1.41372487e+01 -3.24391148e+01 2.75178620e+01 13 -5.33339344e+00 2.40407590e+01 -4.02974566e+00 | -5.33339344e+00 2.40407590e+01 -4.02974566e+00 14 3.69433868e+01 -3.75296572e+01 -1.29603923e+01 | 3.69433868e+01 -3.75296572e+01 -1.29603923e+01 15 -1.74727447e+01 4.59280130e+01 -1.05277241e+01 | -1.74727447e+01 4.59280130e+01 -1.05277241e+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)) = 9.755190556629023 2^p V(r_1,...,r_N) = 9.755190556629032 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 -3.33756335e+00 -2.20538146e+01 -2.36380197e+01 | -3.33756335e+00 -2.20538146e+01 -2.36380197e+01 1 -3.72894108e+00 1.63420273e+01 -1.86228680e+01 | -3.72894108e+00 1.63420273e+01 -1.86228680e+01 2 1.33981787e+01 -1.62669201e+01 2.11579044e+01 | 1.33981787e+01 -1.62669201e+01 2.11579044e+01 3 -6.33167428e+00 2.19787074e+01 2.11029833e+01 | -6.33167428e+00 2.19787074e+01 2.11029833e+01 4 -3.33756335e+00 -2.20538146e+01 -2.36380197e+01 | -3.33756335e+00 -2.20538146e+01 -2.36380197e+01 5 -3.72894108e+00 1.63420273e+01 -1.86228680e+01 | -3.72894108e+00 1.63420273e+01 -1.86228680e+01 6 1.33981787e+01 -1.62669201e+01 2.11579044e+01 | 1.33981787e+01 -1.62669201e+01 2.11579044e+01 7 -6.33167428e+00 2.19787074e+01 2.11029833e+01 | -6.33167428e+00 2.19787074e+01 2.11029833e+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)) = 2.167940105862015 2^p V(r_1,...,r_N) = 2.1679401058619265 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 -1.20626197e+01 2.17434150e+01 -1.23783373e+01 | -1.20626197e+01 2.17434150e+01 -1.23783373e+01 1 1.09453341e+01 -1.07306680e+01 7.33190780e-01 | 1.09453341e+01 -1.07306680e+01 7.33190780e-01 2 1.99928084e+01 1.61833215e+01 -4.52405652e+00 | 1.99928084e+01 1.61833215e+01 -4.52405652e+00 3 -1.88755228e+01 -2.71960684e+01 1.61692031e+01 | -1.88755228e+01 -2.71960684e+01 1.61692031e+01 4 -1.20626197e+01 2.17434150e+01 -1.23783373e+01 | -1.20626197e+01 2.17434150e+01 -1.23783373e+01 5 1.09453341e+01 -1.07306680e+01 7.33190780e-01 | 1.09453341e+01 -1.07306680e+01 7.33190780e-01 6 1.99928084e+01 1.61833215e+01 -4.52405652e+00 | 1.99928084e+01 1.61833215e+01 -4.52405652e+00 7 -1.88755228e+01 -2.71960684e+01 1.61692031e+01 | -1.88755228e+01 -2.71960684e+01 1.61692031e+01 8 -1.20626197e+01 2.17434150e+01 -1.23783373e+01 | -1.20626197e+01 2.17434150e+01 -1.23783373e+01 9 1.09453341e+01 -1.07306680e+01 7.33190780e-01 | 1.09453341e+01 -1.07306680e+01 7.33190780e-01 10 1.99928084e+01 1.61833215e+01 -4.52405652e+00 | 1.99928084e+01 1.61833215e+01 -4.52405652e+00 11 -1.88755228e+01 -2.71960684e+01 1.61692031e+01 | -1.88755228e+01 -2.71960684e+01 1.61692031e+01 12 -1.20626197e+01 2.17434150e+01 -1.23783373e+01 | -1.20626197e+01 2.17434150e+01 -1.23783373e+01 13 1.09453341e+01 -1.07306680e+01 7.33190780e-01 | 1.09453341e+01 -1.07306680e+01 7.33190780e-01 14 1.99928084e+01 1.61833215e+01 -4.52405652e+00 | 1.99928084e+01 1.61833215e+01 -4.52405652e+00 15 -1.88755228e+01 -2.71960684e+01 1.61692031e+01 | -1.88755228e+01 -2.71960684e+01 1.61692031e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29.855992720008278 2^p V(r_1,...,r_N) = 29.85599272000828 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 -1.95332835e+01 1.12671305e+01 -2.01098985e+01 | -1.95332835e+01 1.12671305e+01 -2.01098985e+01 1 5.91394568e+01 -1.30157058e+01 -5.14282055e+01 | 5.91394568e+01 -1.30157058e+01 -5.14282055e+01 2 1.52614161e+01 1.02479959e+01 2.15362647e+01 | 1.52614161e+01 1.02479959e+01 2.15362647e+01 3 -5.48675895e+01 -8.49942064e+00 5.00018393e+01 | -5.48675895e+01 -8.49942064e+00 5.00018393e+01 4 -1.95332835e+01 1.12671305e+01 -2.01098985e+01 | -1.95332835e+01 1.12671305e+01 -2.01098985e+01 5 5.91394568e+01 -1.30157058e+01 -5.14282055e+01 | 5.91394568e+01 -1.30157058e+01 -5.14282055e+01 6 1.52614161e+01 1.02479959e+01 2.15362647e+01 | 1.52614161e+01 1.02479959e+01 2.15362647e+01 7 -5.48675895e+01 -8.49942064e+00 5.00018393e+01 | -5.48675895e+01 -8.49942064e+00 5.00018393e+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)) = -2.633218883403806 2^p V(r_1,...,r_N) = -2.633218883403795 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 -2.49722354e+01 -1.24326953e+01 1.07295854e+01 | -2.49722354e+01 -1.24326953e+01 1.07295854e+01 1 2.04837888e+01 1.70418497e+01 9.49145136e+00 | 2.04837888e+01 1.70418497e+01 9.49145136e+00 2 1.48043623e+01 -1.42102326e+01 -1.43620230e+01 | 1.48043623e+01 -1.42102326e+01 -1.43620230e+01 3 -1.03159156e+01 9.60107827e+00 -5.85901384e+00 | -1.03159156e+01 9.60107827e+00 -5.85901384e+00 4 -2.49722354e+01 -1.24326953e+01 1.07295854e+01 | -2.49722354e+01 -1.24326953e+01 1.07295854e+01 5 2.04837888e+01 1.70418497e+01 9.49145136e+00 | 2.04837888e+01 1.70418497e+01 9.49145136e+00 6 1.48043623e+01 -1.42102326e+01 -1.43620230e+01 | 1.48043623e+01 -1.42102326e+01 -1.43620230e+01 7 -1.03159156e+01 9.60107827e+00 -5.85901384e+00 | -1.03159156e+01 9.60107827e+00 -5.85901384e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-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)) = 792.5201186376117 2^p V(r_1,...,r_N) = 792.5201186376098 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 -7.45264435e+01 8.62015369e+01 -3.32397012e+01 | -7.45264435e+01 8.62015369e+01 -3.32397012e+01 1 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 | 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 2 3.00035246e+01 3.57012752e+01 2.98897401e+01 | 3.00035246e+01 3.57012752e+01 2.98897401e+01 3 -2.91252718e+01 -4.74076036e+01 2.24675789e+01 | -2.91252718e+01 -4.74076036e+01 2.24675789e+01 4 -7.45264435e+01 8.62015369e+01 -3.32397012e+01 | -7.45264435e+01 8.62015369e+01 -3.32397012e+01 5 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 | 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 6 3.00035246e+01 3.57012752e+01 2.98897401e+01 | 3.00035246e+01 3.57012752e+01 2.98897401e+01 7 -2.91252718e+01 -4.74076036e+01 2.24675789e+01 | -2.91252718e+01 -4.74076036e+01 2.24675789e+01 8 -7.45264435e+01 8.62015369e+01 -3.32397012e+01 | -7.45264435e+01 8.62015369e+01 -3.32397012e+01 9 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 | 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 10 3.00035246e+01 3.57012752e+01 2.98897401e+01 | 3.00035246e+01 3.57012752e+01 2.98897401e+01 11 -2.91252718e+01 -4.74076036e+01 2.24675789e+01 | -2.91252718e+01 -4.74076036e+01 2.24675789e+01 12 -7.45264435e+01 8.62015369e+01 -3.32397012e+01 | -7.45264435e+01 8.62015369e+01 -3.32397012e+01 13 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 | 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 14 3.00035246e+01 3.57012752e+01 2.98897401e+01 | 3.00035246e+01 3.57012752e+01 2.98897401e+01 15 -2.91252718e+01 -4.74076036e+01 2.24675789e+01 | -2.91252718e+01 -4.74076036e+01 2.24675789e+01 16 -7.45264435e+01 8.62015369e+01 -3.32397012e+01 | -7.45264435e+01 8.62015369e+01 -3.32397012e+01 17 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 | 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 18 3.00035246e+01 3.57012752e+01 2.98897401e+01 | 3.00035246e+01 3.57012752e+01 2.98897401e+01 19 -2.91252718e+01 -4.74076036e+01 2.24675789e+01 | -2.91252718e+01 -4.74076036e+01 2.24675789e+01 20 -7.45264435e+01 8.62015369e+01 -3.32397012e+01 | -7.45264435e+01 8.62015369e+01 -3.32397012e+01 21 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 | 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 22 3.00035246e+01 3.57012752e+01 2.98897401e+01 | 3.00035246e+01 3.57012752e+01 2.98897401e+01 23 -2.91252718e+01 -4.74076036e+01 2.24675789e+01 | -2.91252718e+01 -4.74076036e+01 2.24675789e+01 24 -7.45264435e+01 8.62015369e+01 -3.32397012e+01 | -7.45264435e+01 8.62015369e+01 -3.32397012e+01 25 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 | 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 26 3.00035246e+01 3.57012752e+01 2.98897401e+01 | 3.00035246e+01 3.57012752e+01 2.98897401e+01 27 -2.91252718e+01 -4.74076036e+01 2.24675789e+01 | -2.91252718e+01 -4.74076036e+01 2.24675789e+01 28 -7.45264435e+01 8.62015369e+01 -3.32397012e+01 | -7.45264435e+01 8.62015369e+01 -3.32397012e+01 29 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 | 7.36481907e+01 -7.44952085e+01 -1.91176178e+01 30 3.00035246e+01 3.57012752e+01 2.98897401e+01 | 3.00035246e+01 3.57012752e+01 2.98897401e+01 31 -2.91252718e+01 -4.74076036e+01 2.24675789e+01 | -2.91252718e+01 -4.74076036e+01 2.24675789e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-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)) = 431.72027909500827 2^p V(r_1,...,r_N) = 431.7202790950088 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 1.95030360e+01 -7.06155696e+01 -1.02716766e+02 | 1.95030360e+01 -7.06155696e+01 -1.02716766e+02 1 -7.10870126e+01 4.60504757e+01 -9.24122256e+01 | -7.10870126e+01 4.60504757e+01 -9.24122256e+01 2 1.20434913e+01 -3.39927050e+01 5.95208858e+01 | 1.20434913e+01 -3.39927050e+01 5.95208858e+01 3 3.95404854e+01 5.85577989e+01 1.35608106e+02 | 3.95404854e+01 5.85577989e+01 1.35608106e+02 4 1.95030360e+01 -7.06155696e+01 -1.02716766e+02 | 1.95030360e+01 -7.06155696e+01 -1.02716766e+02 5 -7.10870126e+01 4.60504757e+01 -9.24122256e+01 | -7.10870126e+01 4.60504757e+01 -9.24122256e+01 6 1.20434913e+01 -3.39927050e+01 5.95208858e+01 | 1.20434913e+01 -3.39927050e+01 5.95208858e+01 7 3.95404854e+01 5.85577989e+01 1.35608106e+02 | 3.95404854e+01 5.85577989e+01 1.35608106e+02 8 1.95030360e+01 -7.06155696e+01 -1.02716766e+02 | 1.95030360e+01 -7.06155696e+01 -1.02716766e+02 9 -7.10870126e+01 4.60504757e+01 -9.24122256e+01 | -7.10870126e+01 4.60504757e+01 -9.24122256e+01 10 1.20434913e+01 -3.39927050e+01 5.95208858e+01 | 1.20434913e+01 -3.39927050e+01 5.95208858e+01 11 3.95404854e+01 5.85577989e+01 1.35608106e+02 | 3.95404854e+01 5.85577989e+01 1.35608106e+02 12 1.95030360e+01 -7.06155696e+01 -1.02716766e+02 | 1.95030360e+01 -7.06155696e+01 -1.02716766e+02 13 -7.10870126e+01 4.60504757e+01 -9.24122256e+01 | -7.10870126e+01 4.60504757e+01 -9.24122256e+01 14 1.20434913e+01 -3.39927050e+01 5.95208858e+01 | 1.20434913e+01 -3.39927050e+01 5.95208858e+01 15 3.95404854e+01 5.85577989e+01 1.35608106e+02 | 3.95404854e+01 5.85577989e+01 1.35608106e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-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)) = 265.1739073724629 2^p V(r_1,...,r_N) = 265.1739073724626 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 3.83479418e+00 -5.00579805e+01 -2.61116504e+01 | 3.83479418e+00 -5.00579805e+01 -2.61116504e+01 1 7.15910507e+00 4.80529606e+01 1.12994824e+00 | 7.15910507e+00 4.80529606e+01 1.12994824e+00 2 9.02665493e+00 -5.67963945e+01 1.68926557e+01 | 9.02665493e+00 -5.67963945e+01 1.68926557e+01 3 -2.00205542e+01 5.88014144e+01 8.08904644e+00 | -2.00205542e+01 5.88014144e+01 8.08904644e+00 4 3.83479418e+00 -5.00579805e+01 -2.61116504e+01 | 3.83479418e+00 -5.00579805e+01 -2.61116504e+01 5 7.15910507e+00 4.80529606e+01 1.12994824e+00 | 7.15910507e+00 4.80529606e+01 1.12994824e+00 6 9.02665493e+00 -5.67963945e+01 1.68926557e+01 | 9.02665493e+00 -5.67963945e+01 1.68926557e+01 7 -2.00205542e+01 5.88014144e+01 8.08904644e+00 | -2.00205542e+01 5.88014144e+01 8.08904644e+00 8 3.83479418e+00 -5.00579805e+01 -2.61116504e+01 | 3.83479418e+00 -5.00579805e+01 -2.61116504e+01 9 7.15910507e+00 4.80529606e+01 1.12994824e+00 | 7.15910507e+00 4.80529606e+01 1.12994824e+00 10 9.02665493e+00 -5.67963945e+01 1.68926557e+01 | 9.02665493e+00 -5.67963945e+01 1.68926557e+01 11 -2.00205542e+01 5.88014144e+01 8.08904644e+00 | -2.00205542e+01 5.88014144e+01 8.08904644e+00 12 3.83479418e+00 -5.00579805e+01 -2.61116504e+01 | 3.83479418e+00 -5.00579805e+01 -2.61116504e+01 13 7.15910507e+00 4.80529606e+01 1.12994824e+00 | 7.15910507e+00 4.80529606e+01 1.12994824e+00 14 9.02665493e+00 -5.67963945e+01 1.68926557e+01 | 9.02665493e+00 -5.67963945e+01 1.68926557e+01 15 -2.00205542e+01 5.88014144e+01 8.08904644e+00 | -2.00205542e+01 5.88014144e+01 8.08904644e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-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)) = 108.73259309454649 2^p V(r_1,...,r_N) = 108.73259309454644 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 2.88653214e+01 -3.91587036e+01 -3.94622643e+01 | 2.88653214e+01 -3.91587036e+01 -3.94622643e+01 1 -7.34019899e+00 6.01574474e+01 -5.54850091e+01 | -7.34019899e+00 6.01574474e+01 -5.54850091e+01 2 -3.69839546e+00 -5.75390337e+01 6.21515332e+01 | -3.69839546e+00 -5.75390337e+01 6.21515332e+01 3 -1.78267270e+01 3.65402899e+01 3.27957403e+01 | -1.78267270e+01 3.65402899e+01 3.27957403e+01 4 2.88653214e+01 -3.91587036e+01 -3.94622643e+01 | 2.88653214e+01 -3.91587036e+01 -3.94622643e+01 5 -7.34019899e+00 6.01574474e+01 -5.54850091e+01 | -7.34019899e+00 6.01574474e+01 -5.54850091e+01 6 -3.69839546e+00 -5.75390337e+01 6.21515332e+01 | -3.69839546e+00 -5.75390337e+01 6.21515332e+01 7 -1.78267270e+01 3.65402899e+01 3.27957403e+01 | -1.78267270e+01 3.65402899e+01 3.27957403e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-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)) = 259.94303795423593 2^p V(r_1,...,r_N) = 259.94303795423565 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 -5.45903044e+01 -2.31278862e+01 -4.35680305e+01 | -5.45903044e+01 -2.31278862e+01 -4.35680305e+01 1 4.61200021e+01 9.41930142e+00 -1.85060682e+01 | 4.61200021e+01 9.41930142e+00 -1.85060682e+01 2 5.82569288e+01 2.85004558e+00 2.98124018e+01 | 5.82569288e+01 2.85004558e+00 2.98124018e+01 3 -4.97866265e+01 1.08585392e+01 3.22616969e+01 | -4.97866265e+01 1.08585392e+01 3.22616969e+01 4 -5.45903044e+01 -2.31278862e+01 -4.35680305e+01 | -5.45903044e+01 -2.31278862e+01 -4.35680305e+01 5 4.61200021e+01 9.41930142e+00 -1.85060682e+01 | 4.61200021e+01 9.41930142e+00 -1.85060682e+01 6 5.82569288e+01 2.85004558e+00 2.98124018e+01 | 5.82569288e+01 2.85004558e+00 2.98124018e+01 7 -4.97866265e+01 1.08585392e+01 3.22616969e+01 | -4.97866265e+01 1.08585392e+01 3.22616969e+01 8 -5.45903044e+01 -2.31278862e+01 -4.35680305e+01 | -5.45903044e+01 -2.31278862e+01 -4.35680305e+01 9 4.61200021e+01 9.41930142e+00 -1.85060682e+01 | 4.61200021e+01 9.41930142e+00 -1.85060682e+01 10 5.82569288e+01 2.85004558e+00 2.98124018e+01 | 5.82569288e+01 2.85004558e+00 2.98124018e+01 11 -4.97866265e+01 1.08585392e+01 3.22616969e+01 | -4.97866265e+01 1.08585392e+01 3.22616969e+01 12 -5.45903044e+01 -2.31278862e+01 -4.35680305e+01 | -5.45903044e+01 -2.31278862e+01 -4.35680305e+01 13 4.61200021e+01 9.41930142e+00 -1.85060682e+01 | 4.61200021e+01 9.41930142e+00 -1.85060682e+01 14 5.82569288e+01 2.85004558e+00 2.98124018e+01 | 5.82569288e+01 2.85004558e+00 2.98124018e+01 15 -4.97866265e+01 1.08585392e+01 3.22616969e+01 | -4.97866265e+01 1.08585392e+01 3.22616969e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-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)) = 125.51658061234528 2^p V(r_1,...,r_N) = 125.51658061234527 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 -7.83188893e+01 -1.99255479e+01 -5.24895756e+01 | -7.83188893e+01 -1.99255479e+01 -5.24895756e+01 1 4.42524241e+01 4.30570575e+01 -5.04872239e+01 | 4.42524241e+01 4.30570575e+01 -5.04872239e+01 2 5.96692229e+01 -2.43047318e+01 7.44048933e+01 | 5.96692229e+01 -2.43047318e+01 7.44048933e+01 3 -2.56027578e+01 1.17322227e+00 2.85719061e+01 | -2.56027578e+01 1.17322227e+00 2.85719061e+01 4 -7.83188893e+01 -1.99255479e+01 -5.24895756e+01 | -7.83188893e+01 -1.99255479e+01 -5.24895756e+01 5 4.42524241e+01 4.30570575e+01 -5.04872239e+01 | 4.42524241e+01 4.30570575e+01 -5.04872239e+01 6 5.96692229e+01 -2.43047318e+01 7.44048933e+01 | 5.96692229e+01 -2.43047318e+01 7.44048933e+01 7 -2.56027578e+01 1.17322227e+00 2.85719061e+01 | -2.56027578e+01 1.17322227e+00 2.85719061e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-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)) = 153.92636626250464 2^p V(r_1,...,r_N) = 153.92636626250464 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 -4.47875215e+01 -6.85837789e+01 3.82674167e+01 | -4.47875215e+01 -6.85837789e+01 3.82674167e+01 1 4.32532991e+01 5.71399472e+01 -1.79858424e+01 | 4.32532991e+01 5.71399472e+01 -1.79858424e+01 2 7.05335557e+01 -6.45461781e+01 4.69458815e+00 | 7.05335557e+01 -6.45461781e+01 4.69458815e+00 3 -6.89993333e+01 7.59900098e+01 -2.49761624e+01 | -6.89993333e+01 7.59900098e+01 -2.49761624e+01 4 -4.47875215e+01 -6.85837789e+01 3.82674167e+01 | -4.47875215e+01 -6.85837789e+01 3.82674167e+01 5 4.32532991e+01 5.71399472e+01 -1.79858424e+01 | 4.32532991e+01 5.71399472e+01 -1.79858424e+01 6 7.05335557e+01 -6.45461781e+01 4.69458815e+00 | 7.05335557e+01 -6.45461781e+01 4.69458815e+00 7 -6.89993333e+01 7.59900098e+01 -2.49761624e+01 | -6.89993333e+01 7.59900098e+01 -2.49761624e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = 441.78457200035797 2^p V(r_1,...,r_N) = 441.78457200034876 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 3.54363682e+01 7.02199725e+01 -4.21185174e+01 | 3.54363682e+01 7.02199725e+01 -4.21185174e+01 1 -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 | -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 2 -1.58709212e+01 6.62570610e+00 1.01977855e+01 | -1.58709212e+01 6.62570610e+00 1.01977855e+01 3 2.84536901e+01 -4.46484941e+01 4.92818184e+01 | 2.84536901e+01 -4.46484941e+01 4.92818184e+01 4 3.54363682e+01 7.02199725e+01 -4.21185174e+01 | 3.54363682e+01 7.02199725e+01 -4.21185174e+01 5 -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 | -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 6 -1.58709212e+01 6.62570610e+00 1.01977855e+01 | -1.58709212e+01 6.62570610e+00 1.01977855e+01 7 2.84536901e+01 -4.46484941e+01 4.92818184e+01 | 2.84536901e+01 -4.46484941e+01 4.92818184e+01 8 3.54363682e+01 7.02199725e+01 -4.21185174e+01 | 3.54363682e+01 7.02199725e+01 -4.21185174e+01 9 -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 | -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 10 -1.58709212e+01 6.62570610e+00 1.01977855e+01 | -1.58709212e+01 6.62570610e+00 1.01977855e+01 11 2.84536901e+01 -4.46484941e+01 4.92818184e+01 | 2.84536901e+01 -4.46484941e+01 4.92818184e+01 12 3.54363682e+01 7.02199725e+01 -4.21185174e+01 | 3.54363682e+01 7.02199725e+01 -4.21185174e+01 13 -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 | -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 14 -1.58709212e+01 6.62570610e+00 1.01977855e+01 | -1.58709212e+01 6.62570610e+00 1.01977855e+01 15 2.84536901e+01 -4.46484941e+01 4.92818184e+01 | 2.84536901e+01 -4.46484941e+01 4.92818184e+01 16 3.54363682e+01 7.02199725e+01 -4.21185174e+01 | 3.54363682e+01 7.02199725e+01 -4.21185174e+01 17 -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 | -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 18 -1.58709212e+01 6.62570610e+00 1.01977855e+01 | -1.58709212e+01 6.62570610e+00 1.01977855e+01 19 2.84536901e+01 -4.46484941e+01 4.92818184e+01 | 2.84536901e+01 -4.46484941e+01 4.92818184e+01 20 3.54363682e+01 7.02199725e+01 -4.21185174e+01 | 3.54363682e+01 7.02199725e+01 -4.21185174e+01 21 -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 | -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 22 -1.58709212e+01 6.62570610e+00 1.01977855e+01 | -1.58709212e+01 6.62570610e+00 1.01977855e+01 23 2.84536901e+01 -4.46484941e+01 4.92818184e+01 | 2.84536901e+01 -4.46484941e+01 4.92818184e+01 24 3.54363682e+01 7.02199725e+01 -4.21185174e+01 | 3.54363682e+01 7.02199725e+01 -4.21185174e+01 25 -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 | -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 26 -1.58709212e+01 6.62570610e+00 1.01977855e+01 | -1.58709212e+01 6.62570610e+00 1.01977855e+01 27 2.84536901e+01 -4.46484941e+01 4.92818184e+01 | 2.84536901e+01 -4.46484941e+01 4.92818184e+01 28 3.54363682e+01 7.02199725e+01 -4.21185174e+01 | 3.54363682e+01 7.02199725e+01 -4.21185174e+01 29 -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 | -4.80191371e+01 -3.21971845e+01 -1.73610864e+01 30 -1.58709212e+01 6.62570610e+00 1.01977855e+01 | -1.58709212e+01 6.62570610e+00 1.01977855e+01 31 2.84536901e+01 -4.46484941e+01 4.92818184e+01 | 2.84536901e+01 -4.46484941e+01 4.92818184e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = 167.31100274367955 2^p V(r_1,...,r_N) = 167.31100274367978 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 -3.74342232e+01 -2.04236239e+01 -7.19060462e+01 | -3.74342232e+01 -2.04236239e+01 -7.19060462e+01 1 9.47930507e+00 1.74812881e+01 -4.31420842e+01 | 9.47930507e+00 1.74812881e+01 -4.31420842e+01 2 5.07211947e+01 -2.44043984e+01 6.29146386e+01 | 5.07211947e+01 -2.44043984e+01 6.29146386e+01 3 -2.27662766e+01 2.73467341e+01 5.21334918e+01 | -2.27662766e+01 2.73467341e+01 5.21334918e+01 4 -3.74342232e+01 -2.04236239e+01 -7.19060462e+01 | -3.74342232e+01 -2.04236239e+01 -7.19060462e+01 5 9.47930507e+00 1.74812881e+01 -4.31420842e+01 | 9.47930507e+00 1.74812881e+01 -4.31420842e+01 6 5.07211947e+01 -2.44043984e+01 6.29146386e+01 | 5.07211947e+01 -2.44043984e+01 6.29146386e+01 7 -2.27662766e+01 2.73467341e+01 5.21334918e+01 | -2.27662766e+01 2.73467341e+01 5.21334918e+01 8 -3.74342232e+01 -2.04236239e+01 -7.19060462e+01 | -3.74342232e+01 -2.04236239e+01 -7.19060462e+01 9 9.47930507e+00 1.74812881e+01 -4.31420842e+01 | 9.47930507e+00 1.74812881e+01 -4.31420842e+01 10 5.07211947e+01 -2.44043984e+01 6.29146386e+01 | 5.07211947e+01 -2.44043984e+01 6.29146386e+01 11 -2.27662766e+01 2.73467341e+01 5.21334918e+01 | -2.27662766e+01 2.73467341e+01 5.21334918e+01 12 -3.74342232e+01 -2.04236239e+01 -7.19060462e+01 | -3.74342232e+01 -2.04236239e+01 -7.19060462e+01 13 9.47930507e+00 1.74812881e+01 -4.31420842e+01 | 9.47930507e+00 1.74812881e+01 -4.31420842e+01 14 5.07211947e+01 -2.44043984e+01 6.29146386e+01 | 5.07211947e+01 -2.44043984e+01 6.29146386e+01 15 -2.27662766e+01 2.73467341e+01 5.21334918e+01 | -2.27662766e+01 2.73467341e+01 5.21334918e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = 183.77389069463757 2^p V(r_1,...,r_N) = 183.7738906946385 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 -1.21324287e+01 -5.34948478e+01 1.55836874e+01 | -1.21324287e+01 -5.34948478e+01 1.55836874e+01 1 3.65414923e+01 6.49721732e+01 4.59716986e+01 | 3.65414923e+01 6.49721732e+01 4.59716986e+01 2 9.26046883e+00 -5.83981082e+01 -3.90013422e+01 | 9.26046883e+00 -5.83981082e+01 -3.90013422e+01 3 -3.36695325e+01 4.69207828e+01 -2.25540438e+01 | -3.36695325e+01 4.69207828e+01 -2.25540438e+01 4 -1.21324287e+01 -5.34948478e+01 1.55836874e+01 | -1.21324287e+01 -5.34948478e+01 1.55836874e+01 5 3.65414923e+01 6.49721732e+01 4.59716986e+01 | 3.65414923e+01 6.49721732e+01 4.59716986e+01 6 9.26046883e+00 -5.83981082e+01 -3.90013422e+01 | 9.26046883e+00 -5.83981082e+01 -3.90013422e+01 7 -3.36695325e+01 4.69207828e+01 -2.25540438e+01 | -3.36695325e+01 4.69207828e+01 -2.25540438e+01 8 -1.21324287e+01 -5.34948478e+01 1.55836874e+01 | -1.21324287e+01 -5.34948478e+01 1.55836874e+01 9 3.65414923e+01 6.49721732e+01 4.59716986e+01 | 3.65414923e+01 6.49721732e+01 4.59716986e+01 10 9.26046883e+00 -5.83981082e+01 -3.90013422e+01 | 9.26046883e+00 -5.83981082e+01 -3.90013422e+01 11 -3.36695325e+01 4.69207828e+01 -2.25540438e+01 | -3.36695325e+01 4.69207828e+01 -2.25540438e+01 12 -1.21324287e+01 -5.34948478e+01 1.55836874e+01 | -1.21324287e+01 -5.34948478e+01 1.55836874e+01 13 3.65414923e+01 6.49721732e+01 4.59716986e+01 | 3.65414923e+01 6.49721732e+01 4.59716986e+01 14 9.26046883e+00 -5.83981082e+01 -3.90013422e+01 | 9.26046883e+00 -5.83981082e+01 -3.90013422e+01 15 -3.36695325e+01 4.69207828e+01 -2.25540438e+01 | -3.36695325e+01 4.69207828e+01 -2.25540438e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = 53.07644388277912 2^p V(r_1,...,r_N) = 53.07644388277912 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 2.43808272e+01 -2.98691663e+01 -5.35368338e+01 | 2.43808272e+01 -2.98691663e+01 -5.35368338e+01 1 6.73933769e-01 2.97832064e+01 -2.59285541e+01 | 6.73933769e-01 2.97832064e+01 -2.59285541e+01 2 -4.42708382e+00 -4.59437174e+01 4.08736437e+01 | -4.42708382e+00 -4.59437174e+01 4.08736437e+01 3 -2.06276771e+01 4.60296772e+01 3.85917442e+01 | -2.06276771e+01 4.60296772e+01 3.85917442e+01 4 2.43808272e+01 -2.98691663e+01 -5.35368338e+01 | 2.43808272e+01 -2.98691663e+01 -5.35368338e+01 5 6.73933769e-01 2.97832064e+01 -2.59285541e+01 | 6.73933769e-01 2.97832064e+01 -2.59285541e+01 6 -4.42708382e+00 -4.59437174e+01 4.08736437e+01 | -4.42708382e+00 -4.59437174e+01 4.08736437e+01 7 -2.06276771e+01 4.60296772e+01 3.85917442e+01 | -2.06276771e+01 4.60296772e+01 3.85917442e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = 214.79363943070982 2^p V(r_1,...,r_N) = 214.79363943070985 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 -5.25016505e+01 3.35482157e+01 -2.40682038e+01 | -5.25016505e+01 3.35482157e+01 -2.40682038e+01 1 5.35314504e+01 -2.79237908e+01 -2.73985312e+01 | 5.35314504e+01 -2.79237908e+01 -2.73985312e+01 2 8.35921436e+01 6.62403924e+01 2.06948852e+01 | 8.35921436e+01 6.62403924e+01 2.06948852e+01 3 -8.46219434e+01 -7.18648173e+01 3.07718498e+01 | -8.46219434e+01 -7.18648173e+01 3.07718498e+01 4 -5.25016505e+01 3.35482157e+01 -2.40682038e+01 | -5.25016505e+01 3.35482157e+01 -2.40682038e+01 5 5.35314504e+01 -2.79237908e+01 -2.73985312e+01 | 5.35314504e+01 -2.79237908e+01 -2.73985312e+01 6 8.35921436e+01 6.62403924e+01 2.06948852e+01 | 8.35921436e+01 6.62403924e+01 2.06948852e+01 7 -8.46219434e+01 -7.18648173e+01 3.07718498e+01 | -8.46219434e+01 -7.18648173e+01 3.07718498e+01 8 -5.25016505e+01 3.35482157e+01 -2.40682038e+01 | -5.25016505e+01 3.35482157e+01 -2.40682038e+01 9 5.35314504e+01 -2.79237908e+01 -2.73985312e+01 | 5.35314504e+01 -2.79237908e+01 -2.73985312e+01 10 8.35921436e+01 6.62403924e+01 2.06948852e+01 | 8.35921436e+01 6.62403924e+01 2.06948852e+01 11 -8.46219434e+01 -7.18648173e+01 3.07718498e+01 | -8.46219434e+01 -7.18648173e+01 3.07718498e+01 12 -5.25016505e+01 3.35482157e+01 -2.40682038e+01 | -5.25016505e+01 3.35482157e+01 -2.40682038e+01 13 5.35314504e+01 -2.79237908e+01 -2.73985312e+01 | 5.35314504e+01 -2.79237908e+01 -2.73985312e+01 14 8.35921436e+01 6.62403924e+01 2.06948852e+01 | 8.35921436e+01 6.62403924e+01 2.06948852e+01 15 -8.46219434e+01 -7.18648173e+01 3.07718498e+01 | -8.46219434e+01 -7.18648173e+01 3.07718498e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = 50.894729944658444 2^p V(r_1,...,r_N) = 50.894729944658465 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 -4.36549962e+01 1.42359598e+01 -4.66263539e+01 | -4.36549962e+01 1.42359598e+01 -4.66263539e+01 1 3.84933298e+01 -1.84670439e+01 -4.02995007e+01 | 3.84933298e+01 -1.84670439e+01 -4.02995007e+01 2 3.99549566e+01 1.85484077e+01 5.59265918e+01 | 3.99549566e+01 1.85484077e+01 5.59265918e+01 3 -3.47932902e+01 -1.43173235e+01 3.09992628e+01 | -3.47932902e+01 -1.43173235e+01 3.09992628e+01 4 -4.36549962e+01 1.42359598e+01 -4.66263539e+01 | -4.36549962e+01 1.42359598e+01 -4.66263539e+01 5 3.84933298e+01 -1.84670439e+01 -4.02995007e+01 | 3.84933298e+01 -1.84670439e+01 -4.02995007e+01 6 3.99549566e+01 1.85484077e+01 5.59265918e+01 | 3.99549566e+01 1.85484077e+01 5.59265918e+01 7 -3.47932902e+01 -1.43173235e+01 3.09992628e+01 | -3.47932902e+01 -1.43173235e+01 3.09992628e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = 66.10688018160492 2^p V(r_1,...,r_N) = 66.10688018160491 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 -5.90549792e+01 -3.29190035e+01 3.78588282e+01 | -5.90549792e+01 -3.29190035e+01 3.78588282e+01 1 5.39513544e+01 4.68732727e+01 2.81048051e+01 | 5.39513544e+01 4.68732727e+01 2.81048051e+01 2 4.10104015e+01 -5.77801892e+01 -4.41229149e+01 | 4.10104015e+01 -5.77801892e+01 -4.41229149e+01 3 -3.59067767e+01 4.38259200e+01 -2.18407184e+01 | -3.59067767e+01 4.38259200e+01 -2.18407184e+01 4 -5.90549792e+01 -3.29190035e+01 3.78588282e+01 | -5.90549792e+01 -3.29190035e+01 3.78588282e+01 5 5.39513544e+01 4.68732727e+01 2.81048051e+01 | 5.39513544e+01 4.68732727e+01 2.81048051e+01 6 4.10104015e+01 -5.77801892e+01 -4.41229149e+01 | 4.10104015e+01 -5.77801892e+01 -4.41229149e+01 7 -3.59067767e+01 4.38259200e+01 -2.18407184e+01 | -3.59067767e+01 4.38259200e+01 -2.18407184e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.742055527452738 2^p V(r_1,...,r_N) = -14.742055527453681 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 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 | 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 1 -1.37566267e+01 1.04213207e+01 -1.09207920e+01 | -1.37566267e+01 1.04213207e+01 -1.09207920e+01 2 -1.54143178e+01 -1.73397609e+01 1.45560266e+01 | -1.54143178e+01 -1.73397609e+01 1.45560266e+01 3 1.68038567e+01 7.67313582e+00 -3.86748666e-01 | 1.68038567e+01 7.67313582e+00 -3.86748666e-01 4 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 | 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 5 -1.37566267e+01 1.04213207e+01 -1.09207920e+01 | -1.37566267e+01 1.04213207e+01 -1.09207920e+01 6 -1.54143178e+01 -1.73397609e+01 1.45560266e+01 | -1.54143178e+01 -1.73397609e+01 1.45560266e+01 7 1.68038567e+01 7.67313582e+00 -3.86748666e-01 | 1.68038567e+01 7.67313582e+00 -3.86748666e-01 8 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 | 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 9 -1.37566267e+01 1.04213207e+01 -1.09207920e+01 | -1.37566267e+01 1.04213207e+01 -1.09207920e+01 10 -1.54143178e+01 -1.73397609e+01 1.45560266e+01 | -1.54143178e+01 -1.73397609e+01 1.45560266e+01 11 1.68038567e+01 7.67313582e+00 -3.86748666e-01 | 1.68038567e+01 7.67313582e+00 -3.86748666e-01 12 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 | 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 13 -1.37566267e+01 1.04213207e+01 -1.09207920e+01 | -1.37566267e+01 1.04213207e+01 -1.09207920e+01 14 -1.54143178e+01 -1.73397609e+01 1.45560266e+01 | -1.54143178e+01 -1.73397609e+01 1.45560266e+01 15 1.68038567e+01 7.67313582e+00 -3.86748666e-01 | 1.68038567e+01 7.67313582e+00 -3.86748666e-01 16 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 | 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 17 -1.37566267e+01 1.04213207e+01 -1.09207920e+01 | -1.37566267e+01 1.04213207e+01 -1.09207920e+01 18 -1.54143178e+01 -1.73397609e+01 1.45560266e+01 | -1.54143178e+01 -1.73397609e+01 1.45560266e+01 19 1.68038567e+01 7.67313582e+00 -3.86748666e-01 | 1.68038567e+01 7.67313582e+00 -3.86748666e-01 20 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 | 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 21 -1.37566267e+01 1.04213207e+01 -1.09207920e+01 | -1.37566267e+01 1.04213207e+01 -1.09207920e+01 22 -1.54143178e+01 -1.73397609e+01 1.45560266e+01 | -1.54143178e+01 -1.73397609e+01 1.45560266e+01 23 1.68038567e+01 7.67313582e+00 -3.86748666e-01 | 1.68038567e+01 7.67313582e+00 -3.86748666e-01 24 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 | 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 25 -1.37566267e+01 1.04213207e+01 -1.09207920e+01 | -1.37566267e+01 1.04213207e+01 -1.09207920e+01 26 -1.54143178e+01 -1.73397609e+01 1.45560266e+01 | -1.54143178e+01 -1.73397609e+01 1.45560266e+01 27 1.68038567e+01 7.67313582e+00 -3.86748666e-01 | 1.68038567e+01 7.67313582e+00 -3.86748666e-01 28 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 | 1.23670878e+01 -7.54695622e-01 -3.24848594e+00 29 -1.37566267e+01 1.04213207e+01 -1.09207920e+01 | -1.37566267e+01 1.04213207e+01 -1.09207920e+01 30 -1.54143178e+01 -1.73397609e+01 1.45560266e+01 | -1.54143178e+01 -1.73397609e+01 1.45560266e+01 31 1.68038567e+01 7.67313582e+00 -3.86748666e-01 | 1.68038567e+01 7.67313582e+00 -3.86748666e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.43338541473056 2^p V(r_1,...,r_N) = -6.433385414730626 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 2.01057121e+01 -1.40779010e+01 -1.29445285e+01 | 2.01057121e+01 -1.40779010e+01 -1.29445285e+01 1 -1.59777764e+01 1.57577347e+01 -1.00918336e+01 | -1.59777764e+01 1.57577347e+01 -1.00918336e+01 2 -1.36438898e+01 -1.18021940e+01 1.32147096e+01 | -1.36438898e+01 -1.18021940e+01 1.32147096e+01 3 9.51595412e+00 1.01223603e+01 9.82165245e+00 | 9.51595412e+00 1.01223603e+01 9.82165245e+00 4 2.01057121e+01 -1.40779010e+01 -1.29445285e+01 | 2.01057121e+01 -1.40779010e+01 -1.29445285e+01 5 -1.59777764e+01 1.57577347e+01 -1.00918336e+01 | -1.59777764e+01 1.57577347e+01 -1.00918336e+01 6 -1.36438898e+01 -1.18021940e+01 1.32147096e+01 | -1.36438898e+01 -1.18021940e+01 1.32147096e+01 7 9.51595412e+00 1.01223603e+01 9.82165245e+00 | 9.51595412e+00 1.01223603e+01 9.82165245e+00 8 2.01057121e+01 -1.40779010e+01 -1.29445285e+01 | 2.01057121e+01 -1.40779010e+01 -1.29445285e+01 9 -1.59777764e+01 1.57577347e+01 -1.00918336e+01 | -1.59777764e+01 1.57577347e+01 -1.00918336e+01 10 -1.36438898e+01 -1.18021940e+01 1.32147096e+01 | -1.36438898e+01 -1.18021940e+01 1.32147096e+01 11 9.51595412e+00 1.01223603e+01 9.82165245e+00 | 9.51595412e+00 1.01223603e+01 9.82165245e+00 12 2.01057121e+01 -1.40779010e+01 -1.29445285e+01 | 2.01057121e+01 -1.40779010e+01 -1.29445285e+01 13 -1.59777764e+01 1.57577347e+01 -1.00918336e+01 | -1.59777764e+01 1.57577347e+01 -1.00918336e+01 14 -1.36438898e+01 -1.18021940e+01 1.32147096e+01 | -1.36438898e+01 -1.18021940e+01 1.32147096e+01 15 9.51595412e+00 1.01223603e+01 9.82165245e+00 | 9.51595412e+00 1.01223603e+01 9.82165245e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -24.98285192074324 2^p V(r_1,...,r_N) = -24.982851920743077 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 3.88506065e+00 -6.83489560e+00 8.11188760e+00 | 3.88506065e+00 -6.83489560e+00 8.11188760e+00 1 5.72117746e+00 8.11482283e+00 1.04234732e+01 | 5.72117746e+00 8.11482283e+00 1.04234732e+01 2 1.31610729e+00 -1.11719876e+01 -8.38628323e+00 | 1.31610729e+00 -1.11719876e+01 -8.38628323e+00 3 -1.09223454e+01 9.89206034e+00 -1.01490776e+01 | -1.09223454e+01 9.89206034e+00 -1.01490776e+01 4 3.88506065e+00 -6.83489560e+00 8.11188760e+00 | 3.88506065e+00 -6.83489560e+00 8.11188760e+00 5 5.72117746e+00 8.11482283e+00 1.04234732e+01 | 5.72117746e+00 8.11482283e+00 1.04234732e+01 6 1.31610729e+00 -1.11719876e+01 -8.38628323e+00 | 1.31610729e+00 -1.11719876e+01 -8.38628323e+00 7 -1.09223454e+01 9.89206034e+00 -1.01490776e+01 | -1.09223454e+01 9.89206034e+00 -1.01490776e+01 8 3.88506065e+00 -6.83489560e+00 8.11188760e+00 | 3.88506065e+00 -6.83489560e+00 8.11188760e+00 9 5.72117746e+00 8.11482283e+00 1.04234732e+01 | 5.72117746e+00 8.11482283e+00 1.04234732e+01 10 1.31610729e+00 -1.11719876e+01 -8.38628323e+00 | 1.31610729e+00 -1.11719876e+01 -8.38628323e+00 11 -1.09223454e+01 9.89206034e+00 -1.01490776e+01 | -1.09223454e+01 9.89206034e+00 -1.01490776e+01 12 3.88506065e+00 -6.83489560e+00 8.11188760e+00 | 3.88506065e+00 -6.83489560e+00 8.11188760e+00 13 5.72117746e+00 8.11482283e+00 1.04234732e+01 | 5.72117746e+00 8.11482283e+00 1.04234732e+01 14 1.31610729e+00 -1.11719876e+01 -8.38628323e+00 | 1.31610729e+00 -1.11719876e+01 -8.38628323e+00 15 -1.09223454e+01 9.89206034e+00 -1.01490776e+01 | -1.09223454e+01 9.89206034e+00 -1.01490776e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.348806557127574 2^p V(r_1,...,r_N) = -16.34880655712759 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 7.88905356e+00 -3.76993711e+00 -9.40139436e+00 | 7.88905356e+00 -3.76993711e+00 -9.40139436e+00 1 -3.99302246e+00 8.00346924e+00 -4.76841594e+00 | -3.99302246e+00 8.00346924e+00 -4.76841594e+00 2 -5.47567036e+00 -5.69889650e+00 9.71959792e+00 | -5.47567036e+00 -5.69889650e+00 9.71959792e+00 3 1.57963926e+00 1.46536437e+00 4.45021238e+00 | 1.57963926e+00 1.46536437e+00 4.45021238e+00 4 7.88905356e+00 -3.76993711e+00 -9.40139436e+00 | 7.88905356e+00 -3.76993711e+00 -9.40139436e+00 5 -3.99302246e+00 8.00346924e+00 -4.76841594e+00 | -3.99302246e+00 8.00346924e+00 -4.76841594e+00 6 -5.47567036e+00 -5.69889650e+00 9.71959792e+00 | -5.47567036e+00 -5.69889650e+00 9.71959792e+00 7 1.57963926e+00 1.46536437e+00 4.45021238e+00 | 1.57963926e+00 1.46536437e+00 4.45021238e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.6517654234765 2^p V(r_1,...,r_N) = -21.651765423476423 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 -1.22974895e+01 1.06825435e-01 1.14768729e+01 | -1.22974895e+01 1.06825435e-01 1.14768729e+01 1 7.48419467e+00 -5.49281880e+00 -5.39529218e+00 | 7.48419467e+00 -5.49281880e+00 -5.39529218e+00 2 1.54372538e+01 4.77912158e+00 -2.13490504e+00 | 1.54372538e+01 4.77912158e+00 -2.13490504e+00 3 -1.06239590e+01 6.06871781e-01 -3.94667565e+00 | -1.06239590e+01 6.06871781e-01 -3.94667565e+00 4 -1.22974895e+01 1.06825435e-01 1.14768729e+01 | -1.22974895e+01 1.06825435e-01 1.14768729e+01 5 7.48419467e+00 -5.49281880e+00 -5.39529218e+00 | 7.48419467e+00 -5.49281880e+00 -5.39529218e+00 6 1.54372538e+01 4.77912158e+00 -2.13490504e+00 | 1.54372538e+01 4.77912158e+00 -2.13490504e+00 7 -1.06239590e+01 6.06871781e-01 -3.94667565e+00 | -1.06239590e+01 6.06871781e-01 -3.94667565e+00 8 -1.22974895e+01 1.06825435e-01 1.14768729e+01 | -1.22974895e+01 1.06825435e-01 1.14768729e+01 9 7.48419467e+00 -5.49281880e+00 -5.39529218e+00 | 7.48419467e+00 -5.49281880e+00 -5.39529218e+00 10 1.54372538e+01 4.77912158e+00 -2.13490504e+00 | 1.54372538e+01 4.77912158e+00 -2.13490504e+00 11 -1.06239590e+01 6.06871781e-01 -3.94667565e+00 | -1.06239590e+01 6.06871781e-01 -3.94667565e+00 12 -1.22974895e+01 1.06825435e-01 1.14768729e+01 | -1.22974895e+01 1.06825435e-01 1.14768729e+01 13 7.48419467e+00 -5.49281880e+00 -5.39529218e+00 | 7.48419467e+00 -5.49281880e+00 -5.39529218e+00 14 1.54372538e+01 4.77912158e+00 -2.13490504e+00 | 1.54372538e+01 4.77912158e+00 -2.13490504e+00 15 -1.06239590e+01 6.06871781e-01 -3.94667565e+00 | -1.06239590e+01 6.06871781e-01 -3.94667565e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.5281733468043686 2^p V(r_1,...,r_N) = 3.5281733468043703 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 -2.20635961e+01 1.69860497e+01 -7.40052588e+00 | -2.20635961e+01 1.69860497e+01 -7.40052588e+00 1 2.55822049e+01 -1.56309528e+01 -9.20918984e+00 | 2.55822049e+01 -1.56309528e+01 -9.20918984e+00 2 1.62840909e+01 -9.92113068e+00 6.42316823e+00 | 1.62840909e+01 -9.92113068e+00 6.42316823e+00 3 -1.98026997e+01 8.56603375e+00 1.01865475e+01 | -1.98026997e+01 8.56603375e+00 1.01865475e+01 4 -2.20635961e+01 1.69860497e+01 -7.40052588e+00 | -2.20635961e+01 1.69860497e+01 -7.40052588e+00 5 2.55822049e+01 -1.56309528e+01 -9.20918984e+00 | 2.55822049e+01 -1.56309528e+01 -9.20918984e+00 6 1.62840909e+01 -9.92113068e+00 6.42316823e+00 | 1.62840909e+01 -9.92113068e+00 6.42316823e+00 7 -1.98026997e+01 8.56603375e+00 1.01865475e+01 | -1.98026997e+01 8.56603375e+00 1.01865475e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.0546722069328913 2^p V(r_1,...,r_N) = 2.054672206932889 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 -2.35763296e+01 -1.11200746e+01 -1.72859840e+01 | -2.35763296e+01 -1.11200746e+01 -1.72859840e+01 1 1.04985324e+01 1.35468016e+01 -5.13782685e+00 | 1.04985324e+01 1.35468016e+01 -5.13782685e+00 2 2.24193670e+01 -1.41585582e+01 2.05125044e+01 | 2.24193670e+01 -1.41585582e+01 2.05125044e+01 3 -9.34156983e+00 1.17318311e+01 1.91130646e+00 | -9.34156983e+00 1.17318311e+01 1.91130646e+00 4 -2.35763296e+01 -1.11200746e+01 -1.72859840e+01 | -2.35763296e+01 -1.11200746e+01 -1.72859840e+01 5 1.04985324e+01 1.35468016e+01 -5.13782685e+00 | 1.04985324e+01 1.35468016e+01 -5.13782685e+00 6 2.24193670e+01 -1.41585582e+01 2.05125044e+01 | 2.24193670e+01 -1.41585582e+01 2.05125044e+01 7 -9.34156983e+00 1.17318311e+01 1.91130646e+00 | -9.34156983e+00 1.17318311e+01 1.91130646e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTT (Configuration in file "config-Pb-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)) = 1540.5564323396245 2^p V(r_1,...,r_N) = 1540.556432339614 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 -3.59097672e+01 -6.43538410e+01 6.90267676e+01 | -3.59097672e+01 -6.43538410e+01 6.90267676e+01 1 1.98968977e+01 4.26262625e+01 3.89401125e+01 | 1.98968977e+01 4.26262625e+01 3.89401125e+01 2 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 | 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 3 -3.29406116e+01 6.17261173e+01 -6.31647481e+01 | -3.29406116e+01 6.17261173e+01 -6.31647481e+01 4 -3.59097672e+01 -6.43538410e+01 6.90267676e+01 | -3.59097672e+01 -6.43538410e+01 6.90267676e+01 5 1.98968977e+01 4.26262625e+01 3.89401125e+01 | 1.98968977e+01 4.26262625e+01 3.89401125e+01 6 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 | 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 7 -3.29406116e+01 6.17261173e+01 -6.31647481e+01 | -3.29406116e+01 6.17261173e+01 -6.31647481e+01 8 -3.59097672e+01 -6.43538410e+01 6.90267676e+01 | -3.59097672e+01 -6.43538410e+01 6.90267676e+01 9 1.98968977e+01 4.26262625e+01 3.89401125e+01 | 1.98968977e+01 4.26262625e+01 3.89401125e+01 10 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 | 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 11 -3.29406116e+01 6.17261173e+01 -6.31647481e+01 | -3.29406116e+01 6.17261173e+01 -6.31647481e+01 12 -3.59097672e+01 -6.43538410e+01 6.90267676e+01 | -3.59097672e+01 -6.43538410e+01 6.90267676e+01 13 1.98968977e+01 4.26262625e+01 3.89401125e+01 | 1.98968977e+01 4.26262625e+01 3.89401125e+01 14 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 | 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 15 -3.29406116e+01 6.17261173e+01 -6.31647481e+01 | -3.29406116e+01 6.17261173e+01 -6.31647481e+01 16 -3.59097672e+01 -6.43538410e+01 6.90267676e+01 | -3.59097672e+01 -6.43538410e+01 6.90267676e+01 17 1.98968977e+01 4.26262625e+01 3.89401125e+01 | 1.98968977e+01 4.26262625e+01 3.89401125e+01 18 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 | 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 19 -3.29406116e+01 6.17261173e+01 -6.31647481e+01 | -3.29406116e+01 6.17261173e+01 -6.31647481e+01 20 -3.59097672e+01 -6.43538410e+01 6.90267676e+01 | -3.59097672e+01 -6.43538410e+01 6.90267676e+01 21 1.98968977e+01 4.26262625e+01 3.89401125e+01 | 1.98968977e+01 4.26262625e+01 3.89401125e+01 22 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 | 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 23 -3.29406116e+01 6.17261173e+01 -6.31647481e+01 | -3.29406116e+01 6.17261173e+01 -6.31647481e+01 24 -3.59097672e+01 -6.43538410e+01 6.90267676e+01 | -3.59097672e+01 -6.43538410e+01 6.90267676e+01 25 1.98968977e+01 4.26262625e+01 3.89401125e+01 | 1.98968977e+01 4.26262625e+01 3.89401125e+01 26 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 | 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 27 -3.29406116e+01 6.17261173e+01 -6.31647481e+01 | -3.29406116e+01 6.17261173e+01 -6.31647481e+01 28 -3.59097672e+01 -6.43538410e+01 6.90267676e+01 | -3.59097672e+01 -6.43538410e+01 6.90267676e+01 29 1.98968977e+01 4.26262625e+01 3.89401125e+01 | 1.98968977e+01 4.26262625e+01 3.89401125e+01 30 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 | 4.89534811e+01 -3.99985388e+01 -4.48021320e+01 31 -3.29406116e+01 6.17261173e+01 -6.31647481e+01 | -3.29406116e+01 6.17261173e+01 -6.31647481e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTF (Configuration in file "config-Pb-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)) = 486.64570432758364 2^p V(r_1,...,r_N) = 486.6457043275828 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 1.39630402e+01 2.39569466e+01 -6.68235300e+01 | 1.39630402e+01 2.39569466e+01 -6.68235300e+01 1 -3.33747139e+01 -3.94322733e+00 -7.11749008e+01 | -3.33747139e+01 -3.94322733e+00 -7.11749008e+01 2 3.42963233e-01 -1.18881968e+01 6.12513581e+01 | 3.42963233e-01 -1.18881968e+01 6.12513581e+01 3 1.90687105e+01 -8.12552248e+00 7.67470727e+01 | 1.90687105e+01 -8.12552248e+00 7.67470727e+01 4 1.39630402e+01 2.39569466e+01 -6.68235300e+01 | 1.39630402e+01 2.39569466e+01 -6.68235300e+01 5 -3.33747139e+01 -3.94322733e+00 -7.11749008e+01 | -3.33747139e+01 -3.94322733e+00 -7.11749008e+01 6 3.42963233e-01 -1.18881968e+01 6.12513581e+01 | 3.42963233e-01 -1.18881968e+01 6.12513581e+01 7 1.90687105e+01 -8.12552248e+00 7.67470727e+01 | 1.90687105e+01 -8.12552248e+00 7.67470727e+01 8 1.39630402e+01 2.39569466e+01 -6.68235300e+01 | 1.39630402e+01 2.39569466e+01 -6.68235300e+01 9 -3.33747139e+01 -3.94322733e+00 -7.11749008e+01 | -3.33747139e+01 -3.94322733e+00 -7.11749008e+01 10 3.42963233e-01 -1.18881968e+01 6.12513581e+01 | 3.42963233e-01 -1.18881968e+01 6.12513581e+01 11 1.90687105e+01 -8.12552248e+00 7.67470727e+01 | 1.90687105e+01 -8.12552248e+00 7.67470727e+01 12 1.39630402e+01 2.39569466e+01 -6.68235300e+01 | 1.39630402e+01 2.39569466e+01 -6.68235300e+01 13 -3.33747139e+01 -3.94322733e+00 -7.11749008e+01 | -3.33747139e+01 -3.94322733e+00 -7.11749008e+01 14 3.42963233e-01 -1.18881968e+01 6.12513581e+01 | 3.42963233e-01 -1.18881968e+01 6.12513581e+01 15 1.90687105e+01 -8.12552248e+00 7.67470727e+01 | 1.90687105e+01 -8.12552248e+00 7.67470727e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFT (Configuration in file "config-Pb-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)) = 384.75141063127984 2^p V(r_1,...,r_N) = 384.7514106312786 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 1.90388281e+01 -5.07558958e+01 1.28148295e+01 | 1.90388281e+01 -5.07558958e+01 1.28148295e+01 1 -8.89836366e+00 4.99088131e+01 -1.26777637e+01 | -8.89836366e+00 4.99088131e+01 -1.26777637e+01 2 -2.67460395e+01 -5.67580877e+01 -6.64079400e+00 | -2.67460395e+01 -5.67580877e+01 -6.64079400e+00 3 1.66055750e+01 5.76051704e+01 6.50372819e+00 | 1.66055750e+01 5.76051704e+01 6.50372819e+00 4 1.90388281e+01 -5.07558958e+01 1.28148295e+01 | 1.90388281e+01 -5.07558958e+01 1.28148295e+01 5 -8.89836366e+00 4.99088131e+01 -1.26777637e+01 | -8.89836366e+00 4.99088131e+01 -1.26777637e+01 6 -2.67460395e+01 -5.67580877e+01 -6.64079400e+00 | -2.67460395e+01 -5.67580877e+01 -6.64079400e+00 7 1.66055750e+01 5.76051704e+01 6.50372819e+00 | 1.66055750e+01 5.76051704e+01 6.50372819e+00 8 1.90388281e+01 -5.07558958e+01 1.28148295e+01 | 1.90388281e+01 -5.07558958e+01 1.28148295e+01 9 -8.89836366e+00 4.99088131e+01 -1.26777637e+01 | -8.89836366e+00 4.99088131e+01 -1.26777637e+01 10 -2.67460395e+01 -5.67580877e+01 -6.64079400e+00 | -2.67460395e+01 -5.67580877e+01 -6.64079400e+00 11 1.66055750e+01 5.76051704e+01 6.50372819e+00 | 1.66055750e+01 5.76051704e+01 6.50372819e+00 12 1.90388281e+01 -5.07558958e+01 1.28148295e+01 | 1.90388281e+01 -5.07558958e+01 1.28148295e+01 13 -8.89836366e+00 4.99088131e+01 -1.26777637e+01 | -8.89836366e+00 4.99088131e+01 -1.26777637e+01 14 -2.67460395e+01 -5.67580877e+01 -6.64079400e+00 | -2.67460395e+01 -5.67580877e+01 -6.64079400e+00 15 1.66055750e+01 5.76051704e+01 6.50372819e+00 | 1.66055750e+01 5.76051704e+01 6.50372819e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFF (Configuration in file "config-Pb-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)) = 188.92734875786343 2^p V(r_1,...,r_N) = 188.92734875786348 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 -4.19826899e+01 -5.56353527e+01 -6.35838852e+01 | -4.19826899e+01 -5.56353527e+01 -6.35838852e+01 1 2.83242065e+01 6.73992474e+01 -7.38792949e+01 | 2.83242065e+01 6.73992474e+01 -7.38792949e+01 2 3.74443383e+01 -6.72699711e+01 9.45797786e+01 | 3.74443383e+01 -6.72699711e+01 9.45797786e+01 3 -2.37858549e+01 5.55060764e+01 4.28834015e+01 | -2.37858549e+01 5.55060764e+01 4.28834015e+01 4 -4.19826899e+01 -5.56353527e+01 -6.35838852e+01 | -4.19826899e+01 -5.56353527e+01 -6.35838852e+01 5 2.83242065e+01 6.73992474e+01 -7.38792949e+01 | 2.83242065e+01 6.73992474e+01 -7.38792949e+01 6 3.74443383e+01 -6.72699711e+01 9.45797786e+01 | 3.74443383e+01 -6.72699711e+01 9.45797786e+01 7 -2.37858549e+01 5.55060764e+01 4.28834015e+01 | -2.37858549e+01 5.55060764e+01 4.28834015e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTT (Configuration in file "config-Pb-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)) = 490.9672291232108 2^p V(r_1,...,r_N) = 490.96722912321127 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 -6.87239214e+01 -7.26214989e+00 -9.67237540e+00 | -6.87239214e+01 -7.26214989e+00 -9.67237540e+00 1 6.57978086e+01 -3.61682422e+01 2.60146437e+01 | 6.57978086e+01 -3.61682422e+01 2.60146437e+01 2 5.70182539e+01 2.61779361e+01 -3.42765567e+01 | 5.70182539e+01 2.61779361e+01 -3.42765567e+01 3 -5.40921411e+01 1.72524560e+01 1.79342884e+01 | -5.40921411e+01 1.72524560e+01 1.79342884e+01 4 -6.87239214e+01 -7.26214989e+00 -9.67237540e+00 | -6.87239214e+01 -7.26214989e+00 -9.67237540e+00 5 6.57978086e+01 -3.61682422e+01 2.60146437e+01 | 6.57978086e+01 -3.61682422e+01 2.60146437e+01 6 5.70182539e+01 2.61779361e+01 -3.42765567e+01 | 5.70182539e+01 2.61779361e+01 -3.42765567e+01 7 -5.40921411e+01 1.72524560e+01 1.79342884e+01 | -5.40921411e+01 1.72524560e+01 1.79342884e+01 8 -6.87239214e+01 -7.26214989e+00 -9.67237540e+00 | -6.87239214e+01 -7.26214989e+00 -9.67237540e+00 9 6.57978086e+01 -3.61682422e+01 2.60146437e+01 | 6.57978086e+01 -3.61682422e+01 2.60146437e+01 10 5.70182539e+01 2.61779361e+01 -3.42765567e+01 | 5.70182539e+01 2.61779361e+01 -3.42765567e+01 11 -5.40921411e+01 1.72524560e+01 1.79342884e+01 | -5.40921411e+01 1.72524560e+01 1.79342884e+01 12 -6.87239214e+01 -7.26214989e+00 -9.67237540e+00 | -6.87239214e+01 -7.26214989e+00 -9.67237540e+00 13 6.57978086e+01 -3.61682422e+01 2.60146437e+01 | 6.57978086e+01 -3.61682422e+01 2.60146437e+01 14 5.70182539e+01 2.61779361e+01 -3.42765567e+01 | 5.70182539e+01 2.61779361e+01 -3.42765567e+01 15 -5.40921411e+01 1.72524560e+01 1.79342884e+01 | -5.40921411e+01 1.72524560e+01 1.79342884e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTF (Configuration in file "config-Pb-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)) = 191.90744092684733 2^p V(r_1,...,r_N) = 191.90744092684733 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 -7.80011576e+01 -3.74247353e+01 -5.93404636e+01 | -7.80011576e+01 -3.74247353e+01 -5.93404636e+01 1 6.33027967e+01 4.07418171e+01 -4.68177404e+01 | 6.33027967e+01 4.07418171e+01 -4.68177404e+01 2 6.53152883e+01 -2.52562041e+01 5.14231450e+01 | 6.53152883e+01 -2.52562041e+01 5.14231450e+01 3 -5.06169275e+01 2.19391223e+01 5.47350590e+01 | -5.06169275e+01 2.19391223e+01 5.47350590e+01 4 -7.80011576e+01 -3.74247353e+01 -5.93404636e+01 | -7.80011576e+01 -3.74247353e+01 -5.93404636e+01 5 6.33027967e+01 4.07418171e+01 -4.68177404e+01 | 6.33027967e+01 4.07418171e+01 -4.68177404e+01 6 6.53152883e+01 -2.52562041e+01 5.14231450e+01 | 6.53152883e+01 -2.52562041e+01 5.14231450e+01 7 -5.06169275e+01 2.19391223e+01 5.47350590e+01 | -5.06169275e+01 2.19391223e+01 5.47350590e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FFT (Configuration in file "config-Pb-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)) = 103.3116783821277 2^p V(r_1,...,r_N) = 103.31167838212767 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 -3.92137949e+01 -3.54916750e+01 -1.68716175e+00 | -3.92137949e+01 -3.54916750e+01 -1.68716175e+00 1 3.39708592e+01 5.27529448e+01 -1.78804577e+01 | 3.39708592e+01 5.27529448e+01 -1.78804577e+01 2 2.99433624e+01 -4.61687493e+01 2.29712638e+01 | 2.99433624e+01 -4.61687493e+01 2.29712638e+01 3 -2.47004267e+01 2.89074796e+01 -3.40364436e+00 | -2.47004267e+01 2.89074796e+01 -3.40364436e+00 4 -3.92137949e+01 -3.54916750e+01 -1.68716175e+00 | -3.92137949e+01 -3.54916750e+01 -1.68716175e+00 5 3.39708592e+01 5.27529448e+01 -1.78804577e+01 | 3.39708592e+01 5.27529448e+01 -1.78804577e+01 6 2.99433624e+01 -4.61687493e+01 2.29712638e+01 | 2.99433624e+01 -4.61687493e+01 2.29712638e+01 7 -2.47004267e+01 2.89074796e+01 -3.40364436e+00 | -2.47004267e+01 2.89074796e+01 -3.40364436e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 403.9404458748872 2^p V(r_1,...,r_N) = 403.9404458748986 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 1.06160594e+01 7.01256119e+00 -7.33883628e+00 | 1.06160594e+01 7.01256119e+00 -7.33883628e+00 1 -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 | -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 2 -2.85440990e+01 1.50532478e+01 1.83024027e+01 | -2.85440990e+01 1.50532478e+01 1.83024027e+01 3 5.17079755e+01 -1.19191599e+01 3.19573389e+01 | 5.17079755e+01 -1.19191599e+01 3.19573389e+01 4 1.06160594e+01 7.01256119e+00 -7.33883628e+00 | 1.06160594e+01 7.01256119e+00 -7.33883628e+00 5 -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 | -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 6 -2.85440990e+01 1.50532478e+01 1.83024027e+01 | -2.85440990e+01 1.50532478e+01 1.83024027e+01 7 5.17079755e+01 -1.19191599e+01 3.19573389e+01 | 5.17079755e+01 -1.19191599e+01 3.19573389e+01 8 1.06160594e+01 7.01256119e+00 -7.33883628e+00 | 1.06160594e+01 7.01256119e+00 -7.33883628e+00 9 -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 | -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 10 -2.85440990e+01 1.50532478e+01 1.83024027e+01 | -2.85440990e+01 1.50532478e+01 1.83024027e+01 11 5.17079755e+01 -1.19191599e+01 3.19573389e+01 | 5.17079755e+01 -1.19191599e+01 3.19573389e+01 12 1.06160594e+01 7.01256119e+00 -7.33883628e+00 | 1.06160594e+01 7.01256119e+00 -7.33883628e+00 13 -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 | -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 14 -2.85440990e+01 1.50532478e+01 1.83024027e+01 | -2.85440990e+01 1.50532478e+01 1.83024027e+01 15 5.17079755e+01 -1.19191599e+01 3.19573389e+01 | 5.17079755e+01 -1.19191599e+01 3.19573389e+01 16 1.06160594e+01 7.01256119e+00 -7.33883628e+00 | 1.06160594e+01 7.01256119e+00 -7.33883628e+00 17 -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 | -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 18 -2.85440990e+01 1.50532478e+01 1.83024027e+01 | -2.85440990e+01 1.50532478e+01 1.83024027e+01 19 5.17079755e+01 -1.19191599e+01 3.19573389e+01 | 5.17079755e+01 -1.19191599e+01 3.19573389e+01 20 1.06160594e+01 7.01256119e+00 -7.33883628e+00 | 1.06160594e+01 7.01256119e+00 -7.33883628e+00 21 -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 | -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 22 -2.85440990e+01 1.50532478e+01 1.83024027e+01 | -2.85440990e+01 1.50532478e+01 1.83024027e+01 23 5.17079755e+01 -1.19191599e+01 3.19573389e+01 | 5.17079755e+01 -1.19191599e+01 3.19573389e+01 24 1.06160594e+01 7.01256119e+00 -7.33883628e+00 | 1.06160594e+01 7.01256119e+00 -7.33883628e+00 25 -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 | -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 26 -2.85440990e+01 1.50532478e+01 1.83024027e+01 | -2.85440990e+01 1.50532478e+01 1.83024027e+01 27 5.17079755e+01 -1.19191599e+01 3.19573389e+01 | 5.17079755e+01 -1.19191599e+01 3.19573389e+01 28 1.06160594e+01 7.01256119e+00 -7.33883628e+00 | 1.06160594e+01 7.01256119e+00 -7.33883628e+00 29 -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 | -3.37799360e+01 -1.01466490e+01 -4.29209053e+01 30 -2.85440990e+01 1.50532478e+01 1.83024027e+01 | -2.85440990e+01 1.50532478e+01 1.83024027e+01 31 5.17079755e+01 -1.19191599e+01 3.19573389e+01 | 5.17079755e+01 -1.19191599e+01 3.19573389e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 65.47521052650443 2^p V(r_1,...,r_N) = 65.47521052650423 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 1.30473377e+01 -6.36970630e+00 -2.17585631e+01 | 1.30473377e+01 -6.36970630e+00 -2.17585631e+01 1 -8.48510647e+00 8.34204188e+00 -2.34940690e+01 | -8.48510647e+00 8.34204188e+00 -2.34940690e+01 2 6.18432660e+00 -2.41169995e+01 2.41344542e+01 | 6.18432660e+00 -2.41169995e+01 2.41344542e+01 3 -1.07465578e+01 2.21446639e+01 2.11181779e+01 | -1.07465578e+01 2.21446639e+01 2.11181779e+01 4 1.30473377e+01 -6.36970630e+00 -2.17585631e+01 | 1.30473377e+01 -6.36970630e+00 -2.17585631e+01 5 -8.48510647e+00 8.34204188e+00 -2.34940690e+01 | -8.48510647e+00 8.34204188e+00 -2.34940690e+01 6 6.18432660e+00 -2.41169995e+01 2.41344542e+01 | 6.18432660e+00 -2.41169995e+01 2.41344542e+01 7 -1.07465578e+01 2.21446639e+01 2.11181779e+01 | -1.07465578e+01 2.21446639e+01 2.11181779e+01 8 1.30473377e+01 -6.36970630e+00 -2.17585631e+01 | 1.30473377e+01 -6.36970630e+00 -2.17585631e+01 9 -8.48510647e+00 8.34204188e+00 -2.34940690e+01 | -8.48510647e+00 8.34204188e+00 -2.34940690e+01 10 6.18432660e+00 -2.41169995e+01 2.41344542e+01 | 6.18432660e+00 -2.41169995e+01 2.41344542e+01 11 -1.07465578e+01 2.21446639e+01 2.11181779e+01 | -1.07465578e+01 2.21446639e+01 2.11181779e+01 12 1.30473377e+01 -6.36970630e+00 -2.17585631e+01 | 1.30473377e+01 -6.36970630e+00 -2.17585631e+01 13 -8.48510647e+00 8.34204188e+00 -2.34940690e+01 | -8.48510647e+00 8.34204188e+00 -2.34940690e+01 14 6.18432660e+00 -2.41169995e+01 2.41344542e+01 | 6.18432660e+00 -2.41169995e+01 2.41344542e+01 15 -1.07465578e+01 2.21446639e+01 2.11181779e+01 | -1.07465578e+01 2.21446639e+01 2.11181779e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 176.23271367936044 2^p V(r_1,...,r_N) = 176.23271367935973 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 4.34042278e+01 -5.87179174e+01 2.73470232e+01 | 4.34042278e+01 -5.87179174e+01 2.73470232e+01 1 -3.93583423e+01 5.09698710e+01 1.97957652e+01 | -3.93583423e+01 5.09698710e+01 1.97957652e+01 2 -3.40141891e+01 -4.36022525e+01 -1.81983626e+01 | -3.40141891e+01 -4.36022525e+01 -1.81983626e+01 3 2.99683036e+01 5.13502989e+01 -2.89444258e+01 | 2.99683036e+01 5.13502989e+01 -2.89444258e+01 4 4.34042278e+01 -5.87179174e+01 2.73470232e+01 | 4.34042278e+01 -5.87179174e+01 2.73470232e+01 5 -3.93583423e+01 5.09698710e+01 1.97957652e+01 | -3.93583423e+01 5.09698710e+01 1.97957652e+01 6 -3.40141891e+01 -4.36022525e+01 -1.81983626e+01 | -3.40141891e+01 -4.36022525e+01 -1.81983626e+01 7 2.99683036e+01 5.13502989e+01 -2.89444258e+01 | 2.99683036e+01 5.13502989e+01 -2.89444258e+01 8 4.34042278e+01 -5.87179174e+01 2.73470232e+01 | 4.34042278e+01 -5.87179174e+01 2.73470232e+01 9 -3.93583423e+01 5.09698710e+01 1.97957652e+01 | -3.93583423e+01 5.09698710e+01 1.97957652e+01 10 -3.40141891e+01 -4.36022525e+01 -1.81983626e+01 | -3.40141891e+01 -4.36022525e+01 -1.81983626e+01 11 2.99683036e+01 5.13502989e+01 -2.89444258e+01 | 2.99683036e+01 5.13502989e+01 -2.89444258e+01 12 4.34042278e+01 -5.87179174e+01 2.73470232e+01 | 4.34042278e+01 -5.87179174e+01 2.73470232e+01 13 -3.93583423e+01 5.09698710e+01 1.97957652e+01 | -3.93583423e+01 5.09698710e+01 1.97957652e+01 14 -3.40141891e+01 -4.36022525e+01 -1.81983626e+01 | -3.40141891e+01 -4.36022525e+01 -1.81983626e+01 15 2.99683036e+01 5.13502989e+01 -2.89444258e+01 | 2.99683036e+01 5.13502989e+01 -2.89444258e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 34.0723663403468 2^p V(r_1,...,r_N) = 34.072366340346804 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 1.10454482e+01 -2.75322811e+01 -3.45879001e+01 | 1.10454482e+01 -2.75322811e+01 -3.45879001e+01 1 -1.42187622e+01 2.02648362e+01 -2.07921424e+01 | -1.42187622e+01 2.02648362e+01 -2.07921424e+01 2 -2.05568297e+01 -2.94362287e+01 1.83228159e+01 | -2.05568297e+01 -2.94362287e+01 1.83228159e+01 3 2.37301438e+01 3.67036736e+01 3.70572266e+01 | 2.37301438e+01 3.67036736e+01 3.70572266e+01 4 1.10454482e+01 -2.75322811e+01 -3.45879001e+01 | 1.10454482e+01 -2.75322811e+01 -3.45879001e+01 5 -1.42187622e+01 2.02648362e+01 -2.07921424e+01 | -1.42187622e+01 2.02648362e+01 -2.07921424e+01 6 -2.05568297e+01 -2.94362287e+01 1.83228159e+01 | -2.05568297e+01 -2.94362287e+01 1.83228159e+01 7 2.37301438e+01 3.67036736e+01 3.70572266e+01 | 2.37301438e+01 3.67036736e+01 3.70572266e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 145.87244516977648 2^p V(r_1,...,r_N) = 145.8724451697761 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 -3.75196078e+01 -1.94736747e+01 -1.71445082e+01 | -3.75196078e+01 -1.94736747e+01 -1.71445082e+01 1 3.95755942e+01 -4.74764073e+00 1.58602200e+01 | 3.95755942e+01 -4.74764073e+00 1.58602200e+01 2 3.85131180e+01 1.64031202e+01 -1.11062234e+01 | 3.85131180e+01 1.64031202e+01 -1.11062234e+01 3 -4.05691044e+01 7.81819524e+00 1.23905115e+01 | -4.05691044e+01 7.81819524e+00 1.23905115e+01 4 -3.75196078e+01 -1.94736747e+01 -1.71445082e+01 | -3.75196078e+01 -1.94736747e+01 -1.71445082e+01 5 3.95755942e+01 -4.74764073e+00 1.58602200e+01 | 3.95755942e+01 -4.74764073e+00 1.58602200e+01 6 3.85131180e+01 1.64031202e+01 -1.11062234e+01 | 3.85131180e+01 1.64031202e+01 -1.11062234e+01 7 -4.05691044e+01 7.81819524e+00 1.23905115e+01 | -4.05691044e+01 7.81819524e+00 1.23905115e+01 8 -3.75196078e+01 -1.94736747e+01 -1.71445082e+01 | -3.75196078e+01 -1.94736747e+01 -1.71445082e+01 9 3.95755942e+01 -4.74764073e+00 1.58602200e+01 | 3.95755942e+01 -4.74764073e+00 1.58602200e+01 10 3.85131180e+01 1.64031202e+01 -1.11062234e+01 | 3.85131180e+01 1.64031202e+01 -1.11062234e+01 11 -4.05691044e+01 7.81819524e+00 1.23905115e+01 | -4.05691044e+01 7.81819524e+00 1.23905115e+01 12 -3.75196078e+01 -1.94736747e+01 -1.71445082e+01 | -3.75196078e+01 -1.94736747e+01 -1.71445082e+01 13 3.95755942e+01 -4.74764073e+00 1.58602200e+01 | 3.95755942e+01 -4.74764073e+00 1.58602200e+01 14 3.85131180e+01 1.64031202e+01 -1.11062234e+01 | 3.85131180e+01 1.64031202e+01 -1.11062234e+01 15 -4.05691044e+01 7.81819524e+00 1.23905115e+01 | -4.05691044e+01 7.81819524e+00 1.23905115e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 108.70278238123264 2^p V(r_1,...,r_N) = 108.7027823812327 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 -5.50950276e+01 -3.29433112e+01 -6.55683962e+01 | -5.50950276e+01 -3.29433112e+01 -6.55683962e+01 1 5.31626514e+01 1.70768026e+01 -5.26944329e+01 | 5.31626514e+01 1.70768026e+01 -5.26944329e+01 2 6.05792011e+01 -3.13171603e+01 5.39970124e+01 | 6.05792011e+01 -3.13171603e+01 5.39970124e+01 3 -5.86468248e+01 4.71836689e+01 6.42658166e+01 | -5.86468248e+01 4.71836689e+01 6.42658166e+01 4 -5.50950276e+01 -3.29433112e+01 -6.55683962e+01 | -5.50950276e+01 -3.29433112e+01 -6.55683962e+01 5 5.31626514e+01 1.70768026e+01 -5.26944329e+01 | 5.31626514e+01 1.70768026e+01 -5.26944329e+01 6 6.05792011e+01 -3.13171603e+01 5.39970124e+01 | 6.05792011e+01 -3.13171603e+01 5.39970124e+01 7 -5.86468248e+01 4.71836689e+01 6.42658166e+01 | -5.86468248e+01 4.71836689e+01 6.42658166e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65.55208319899134 2^p V(r_1,...,r_N) = 65.5520831989913 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 -4.79882901e+01 -4.16749065e+01 1.83130284e+01 | -4.79882901e+01 -4.16749065e+01 1.83130284e+01 1 4.14220112e+01 4.68305547e+01 1.66911552e+01 | 4.14220112e+01 4.68305547e+01 1.66911552e+01 2 4.12378265e+01 -3.94529570e+01 -2.46110007e+01 | 4.12378265e+01 -3.94529570e+01 -2.46110007e+01 3 -3.46715475e+01 3.42973088e+01 -1.03931828e+01 | -3.46715475e+01 3.42973088e+01 -1.03931828e+01 4 -4.79882901e+01 -4.16749065e+01 1.83130284e+01 | -4.79882901e+01 -4.16749065e+01 1.83130284e+01 5 4.14220112e+01 4.68305547e+01 1.66911552e+01 | 4.14220112e+01 4.68305547e+01 1.66911552e+01 6 4.12378265e+01 -3.94529570e+01 -2.46110007e+01 | 4.12378265e+01 -3.94529570e+01 -2.46110007e+01 7 -3.46715475e+01 3.42973088e+01 -1.03931828e+01 | -3.46715475e+01 3.42973088e+01 -1.03931828e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 594.7762503499525 2^p V(r_1,...,r_N) = 594.7762503499187 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 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 | 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 1 -2.66257985e+01 1.36354066e+01 -3.19778112e+01 | -2.66257985e+01 1.36354066e+01 -3.19778112e+01 2 -2.53304216e+01 -2.74449431e+01 2.14277123e+01 | -2.53304216e+01 -2.74449431e+01 2.14277123e+01 3 3.14012484e+01 1.45728105e+01 1.97122931e+01 | 3.14012484e+01 1.45728105e+01 1.97122931e+01 4 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 | 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 5 -2.66257985e+01 1.36354066e+01 -3.19778112e+01 | -2.66257985e+01 1.36354066e+01 -3.19778112e+01 6 -2.53304216e+01 -2.74449431e+01 2.14277123e+01 | -2.53304216e+01 -2.74449431e+01 2.14277123e+01 7 3.14012484e+01 1.45728105e+01 1.97122931e+01 | 3.14012484e+01 1.45728105e+01 1.97122931e+01 8 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 | 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 9 -2.66257985e+01 1.36354066e+01 -3.19778112e+01 | -2.66257985e+01 1.36354066e+01 -3.19778112e+01 10 -2.53304216e+01 -2.74449431e+01 2.14277123e+01 | -2.53304216e+01 -2.74449431e+01 2.14277123e+01 11 3.14012484e+01 1.45728105e+01 1.97122931e+01 | 3.14012484e+01 1.45728105e+01 1.97122931e+01 12 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 | 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 13 -2.66257985e+01 1.36354066e+01 -3.19778112e+01 | -2.66257985e+01 1.36354066e+01 -3.19778112e+01 14 -2.53304216e+01 -2.74449431e+01 2.14277123e+01 | -2.53304216e+01 -2.74449431e+01 2.14277123e+01 15 3.14012484e+01 1.45728105e+01 1.97122931e+01 | 3.14012484e+01 1.45728105e+01 1.97122931e+01 16 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 | 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 17 -2.66257985e+01 1.36354066e+01 -3.19778112e+01 | -2.66257985e+01 1.36354066e+01 -3.19778112e+01 18 -2.53304216e+01 -2.74449431e+01 2.14277123e+01 | -2.53304216e+01 -2.74449431e+01 2.14277123e+01 19 3.14012484e+01 1.45728105e+01 1.97122931e+01 | 3.14012484e+01 1.45728105e+01 1.97122931e+01 20 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 | 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 21 -2.66257985e+01 1.36354066e+01 -3.19778112e+01 | -2.66257985e+01 1.36354066e+01 -3.19778112e+01 22 -2.53304216e+01 -2.74449431e+01 2.14277123e+01 | -2.53304216e+01 -2.74449431e+01 2.14277123e+01 23 3.14012484e+01 1.45728105e+01 1.97122931e+01 | 3.14012484e+01 1.45728105e+01 1.97122931e+01 24 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 | 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 25 -2.66257985e+01 1.36354066e+01 -3.19778112e+01 | -2.66257985e+01 1.36354066e+01 -3.19778112e+01 26 -2.53304216e+01 -2.74449431e+01 2.14277123e+01 | -2.53304216e+01 -2.74449431e+01 2.14277123e+01 27 3.14012484e+01 1.45728105e+01 1.97122931e+01 | 3.14012484e+01 1.45728105e+01 1.97122931e+01 28 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 | 2.05549717e+01 -7.63274003e-01 -9.16219421e+00 29 -2.66257985e+01 1.36354066e+01 -3.19778112e+01 | -2.66257985e+01 1.36354066e+01 -3.19778112e+01 30 -2.53304216e+01 -2.74449431e+01 2.14277123e+01 | -2.53304216e+01 -2.74449431e+01 2.14277123e+01 31 3.14012484e+01 1.45728105e+01 1.97122931e+01 | 3.14012484e+01 1.45728105e+01 1.97122931e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 61.168720700606194 2^p V(r_1,...,r_N) = 61.168720700606166 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 -1.23999887e+01 1.45669524e+01 -2.90807783e+01 | -1.23999887e+01 1.45669524e+01 -2.90807783e+01 1 1.49574999e+01 -1.28325000e+01 -2.82154328e+01 | 1.49574999e+01 -1.28325000e+01 -2.82154328e+01 2 3.21589520e+00 1.04859940e+01 2.73374219e+01 | 3.21589520e+00 1.04859940e+01 2.73374219e+01 3 -5.77340641e+00 -1.22204464e+01 2.99587892e+01 | -5.77340641e+00 -1.22204464e+01 2.99587892e+01 4 -1.23999887e+01 1.45669524e+01 -2.90807783e+01 | -1.23999887e+01 1.45669524e+01 -2.90807783e+01 5 1.49574999e+01 -1.28325000e+01 -2.82154328e+01 | 1.49574999e+01 -1.28325000e+01 -2.82154328e+01 6 3.21589520e+00 1.04859940e+01 2.73374219e+01 | 3.21589520e+00 1.04859940e+01 2.73374219e+01 7 -5.77340641e+00 -1.22204464e+01 2.99587892e+01 | -5.77340641e+00 -1.22204464e+01 2.99587892e+01 8 -1.23999887e+01 1.45669524e+01 -2.90807783e+01 | -1.23999887e+01 1.45669524e+01 -2.90807783e+01 9 1.49574999e+01 -1.28325000e+01 -2.82154328e+01 | 1.49574999e+01 -1.28325000e+01 -2.82154328e+01 10 3.21589520e+00 1.04859940e+01 2.73374219e+01 | 3.21589520e+00 1.04859940e+01 2.73374219e+01 11 -5.77340641e+00 -1.22204464e+01 2.99587892e+01 | -5.77340641e+00 -1.22204464e+01 2.99587892e+01 12 -1.23999887e+01 1.45669524e+01 -2.90807783e+01 | -1.23999887e+01 1.45669524e+01 -2.90807783e+01 13 1.49574999e+01 -1.28325000e+01 -2.82154328e+01 | 1.49574999e+01 -1.28325000e+01 -2.82154328e+01 14 3.21589520e+00 1.04859940e+01 2.73374219e+01 | 3.21589520e+00 1.04859940e+01 2.73374219e+01 15 -5.77340641e+00 -1.22204464e+01 2.99587892e+01 | -5.77340641e+00 -1.22204464e+01 2.99587892e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 54.66683488630137 2^p V(r_1,...,r_N) = 54.66683488630145 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 -1.65397047e+01 -2.51730309e+01 1.63374656e+01 | -1.65397047e+01 -2.51730309e+01 1.63374656e+01 1 -3.72163041e+00 2.56050150e+01 8.93417995e-01 | -3.72163041e+00 2.56050150e+01 8.93417995e-01 2 1.52949856e+01 -2.26551733e+01 -2.11320639e+01 | 1.52949856e+01 -2.26551733e+01 -2.11320639e+01 3 4.96634951e+00 2.22231892e+01 3.90118036e+00 | 4.96634951e+00 2.22231892e+01 3.90118036e+00 4 -1.65397047e+01 -2.51730309e+01 1.63374656e+01 | -1.65397047e+01 -2.51730309e+01 1.63374656e+01 5 -3.72163041e+00 2.56050150e+01 8.93417995e-01 | -3.72163041e+00 2.56050150e+01 8.93417995e-01 6 1.52949856e+01 -2.26551733e+01 -2.11320639e+01 | 1.52949856e+01 -2.26551733e+01 -2.11320639e+01 7 4.96634951e+00 2.22231892e+01 3.90118036e+00 | 4.96634951e+00 2.22231892e+01 3.90118036e+00 8 -1.65397047e+01 -2.51730309e+01 1.63374656e+01 | -1.65397047e+01 -2.51730309e+01 1.63374656e+01 9 -3.72163041e+00 2.56050150e+01 8.93417995e-01 | -3.72163041e+00 2.56050150e+01 8.93417995e-01 10 1.52949856e+01 -2.26551733e+01 -2.11320639e+01 | 1.52949856e+01 -2.26551733e+01 -2.11320639e+01 11 4.96634951e+00 2.22231892e+01 3.90118036e+00 | 4.96634951e+00 2.22231892e+01 3.90118036e+00 12 -1.65397047e+01 -2.51730309e+01 1.63374656e+01 | -1.65397047e+01 -2.51730309e+01 1.63374656e+01 13 -3.72163041e+00 2.56050150e+01 8.93417995e-01 | -3.72163041e+00 2.56050150e+01 8.93417995e-01 14 1.52949856e+01 -2.26551733e+01 -2.11320639e+01 | 1.52949856e+01 -2.26551733e+01 -2.11320639e+01 15 4.96634951e+00 2.22231892e+01 3.90118036e+00 | 4.96634951e+00 2.22231892e+01 3.90118036e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = -6.103518462224344 2^p V(r_1,...,r_N) = -6.103518462224345 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 -8.16654578e+00 -1.23221651e+01 -1.36661423e+01 | -8.16654578e+00 -1.23221651e+01 -1.36661423e+01 1 5.12983266e+00 1.70606902e+01 -1.19253785e+01 | 5.12983266e+00 1.70606902e+01 -1.19253785e+01 2 6.93285340e+00 -1.41201541e+01 1.65994084e+01 | 6.93285340e+00 -1.41201541e+01 1.65994084e+01 3 -3.89614028e+00 9.38162902e+00 8.99211242e+00 | -3.89614028e+00 9.38162902e+00 8.99211242e+00 4 -8.16654578e+00 -1.23221651e+01 -1.36661423e+01 | -8.16654578e+00 -1.23221651e+01 -1.36661423e+01 5 5.12983266e+00 1.70606902e+01 -1.19253785e+01 | 5.12983266e+00 1.70606902e+01 -1.19253785e+01 6 6.93285340e+00 -1.41201541e+01 1.65994084e+01 | 6.93285340e+00 -1.41201541e+01 1.65994084e+01 7 -3.89614028e+00 9.38162902e+00 8.99211242e+00 | -3.89614028e+00 9.38162902e+00 8.99211242e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 140.3667685766361 2^p V(r_1,...,r_N) = 140.36676857663574 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 -3.97369790e+01 -2.56849653e+01 1.69046677e+01 | -3.97369790e+01 -2.56849653e+01 1.69046677e+01 1 3.70208161e+01 1.59934521e+01 -1.08144746e+01 | 3.70208161e+01 1.59934521e+01 -1.08144746e+01 2 4.08352138e+01 -2.68535159e+01 5.18230945e+00 | 4.08352138e+01 -2.68535159e+01 5.18230945e+00 3 -3.81190509e+01 3.65450291e+01 -1.12725026e+01 | -3.81190509e+01 3.65450291e+01 -1.12725026e+01 4 -3.97369790e+01 -2.56849653e+01 1.69046677e+01 | -3.97369790e+01 -2.56849653e+01 1.69046677e+01 5 3.70208161e+01 1.59934521e+01 -1.08144746e+01 | 3.70208161e+01 1.59934521e+01 -1.08144746e+01 6 4.08352138e+01 -2.68535159e+01 5.18230945e+00 | 4.08352138e+01 -2.68535159e+01 5.18230945e+00 7 -3.81190509e+01 3.65450291e+01 -1.12725026e+01 | -3.81190509e+01 3.65450291e+01 -1.12725026e+01 8 -3.97369790e+01 -2.56849653e+01 1.69046677e+01 | -3.97369790e+01 -2.56849653e+01 1.69046677e+01 9 3.70208161e+01 1.59934521e+01 -1.08144746e+01 | 3.70208161e+01 1.59934521e+01 -1.08144746e+01 10 4.08352138e+01 -2.68535159e+01 5.18230945e+00 | 4.08352138e+01 -2.68535159e+01 5.18230945e+00 11 -3.81190509e+01 3.65450291e+01 -1.12725026e+01 | -3.81190509e+01 3.65450291e+01 -1.12725026e+01 12 -3.97369790e+01 -2.56849653e+01 1.69046677e+01 | -3.97369790e+01 -2.56849653e+01 1.69046677e+01 13 3.70208161e+01 1.59934521e+01 -1.08144746e+01 | 3.70208161e+01 1.59934521e+01 -1.08144746e+01 14 4.08352138e+01 -2.68535159e+01 5.18230945e+00 | 4.08352138e+01 -2.68535159e+01 5.18230945e+00 15 -3.81190509e+01 3.65450291e+01 -1.12725026e+01 | -3.81190509e+01 3.65450291e+01 -1.12725026e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 27.142539689380474 2^p V(r_1,...,r_N) = 27.142539689380467 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 -2.05906489e+01 -4.67453602e+00 -2.49892255e+01 | -2.05906489e+01 -4.67453602e+00 -2.49892255e+01 1 3.07673517e+01 5.18960368e+00 -2.75837192e+01 | 3.07673517e+01 5.18960368e+00 -2.75837192e+01 2 2.05374544e+01 -7.06861860e+00 2.34146176e+01 | 2.05374544e+01 -7.06861860e+00 2.34146176e+01 3 -3.07141572e+01 6.55355094e+00 2.91583271e+01 | -3.07141572e+01 6.55355094e+00 2.91583271e+01 4 -2.05906489e+01 -4.67453602e+00 -2.49892255e+01 | -2.05906489e+01 -4.67453602e+00 -2.49892255e+01 5 3.07673517e+01 5.18960368e+00 -2.75837192e+01 | 3.07673517e+01 5.18960368e+00 -2.75837192e+01 6 2.05374544e+01 -7.06861860e+00 2.34146176e+01 | 2.05374544e+01 -7.06861860e+00 2.34146176e+01 7 -3.07141572e+01 6.55355094e+00 2.91583271e+01 | -3.07141572e+01 6.55355094e+00 2.91583271e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = 22.77176324782921 2^p V(r_1,...,r_N) = 22.771763247829202 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 -2.26666003e+01 -2.29897507e+01 -2.00300514e+01 | -2.26666003e+01 -2.29897507e+01 -2.00300514e+01 1 1.94867528e+01 2.29811164e+01 -1.27160373e+01 | 1.94867528e+01 2.29811164e+01 -1.27160373e+01 2 3.16932756e+01 -1.85173690e+01 1.64367897e+01 | 3.16932756e+01 -1.85173690e+01 1.64367897e+01 3 -2.85134281e+01 1.85260033e+01 1.63092990e+01 | -2.85134281e+01 1.85260033e+01 1.63092990e+01 4 -2.26666003e+01 -2.29897507e+01 -2.00300514e+01 | -2.26666003e+01 -2.29897507e+01 -2.00300514e+01 5 1.94867528e+01 2.29811164e+01 -1.27160373e+01 | 1.94867528e+01 2.29811164e+01 -1.27160373e+01 6 3.16932756e+01 -1.85173690e+01 1.64367897e+01 | 3.16932756e+01 -1.85173690e+01 1.64367897e+01 7 -2.85134281e+01 1.85260033e+01 1.63092990e+01 | -2.85134281e+01 1.85260033e+01 1.63092990e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-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)) = 709.5520911262254 2^p V(r_1,...,r_N) = 709.5520911262014 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 2.18730992e+01 -9.54262588e+00 3.22676734e+01 | 2.18730992e+01 -9.54262588e+00 3.22676734e+01 1 -4.29502557e+01 -4.08168763e+01 8.72709478e+01 | -4.29502557e+01 -4.08168763e+01 8.72709478e+01 2 -1.76672709e+01 5.92385732e+01 -6.12939588e+01 | -1.76672709e+01 5.92385732e+01 -6.12939588e+01 3 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 | 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 4 2.18730992e+01 -9.54262588e+00 3.22676734e+01 | 2.18730992e+01 -9.54262588e+00 3.22676734e+01 5 -4.29502557e+01 -4.08168763e+01 8.72709478e+01 | -4.29502557e+01 -4.08168763e+01 8.72709478e+01 6 -1.76672709e+01 5.92385732e+01 -6.12939588e+01 | -1.76672709e+01 5.92385732e+01 -6.12939588e+01 7 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 | 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 8 2.18730992e+01 -9.54262588e+00 3.22676734e+01 | 2.18730992e+01 -9.54262588e+00 3.22676734e+01 9 -4.29502557e+01 -4.08168763e+01 8.72709478e+01 | -4.29502557e+01 -4.08168763e+01 8.72709478e+01 10 -1.76672709e+01 5.92385732e+01 -6.12939588e+01 | -1.76672709e+01 5.92385732e+01 -6.12939588e+01 11 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 | 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 12 2.18730992e+01 -9.54262588e+00 3.22676734e+01 | 2.18730992e+01 -9.54262588e+00 3.22676734e+01 13 -4.29502557e+01 -4.08168763e+01 8.72709478e+01 | -4.29502557e+01 -4.08168763e+01 8.72709478e+01 14 -1.76672709e+01 5.92385732e+01 -6.12939588e+01 | -1.76672709e+01 5.92385732e+01 -6.12939588e+01 15 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 | 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 16 2.18730992e+01 -9.54262588e+00 3.22676734e+01 | 2.18730992e+01 -9.54262588e+00 3.22676734e+01 17 -4.29502557e+01 -4.08168763e+01 8.72709478e+01 | -4.29502557e+01 -4.08168763e+01 8.72709478e+01 18 -1.76672709e+01 5.92385732e+01 -6.12939588e+01 | -1.76672709e+01 5.92385732e+01 -6.12939588e+01 19 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 | 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 20 2.18730992e+01 -9.54262588e+00 3.22676734e+01 | 2.18730992e+01 -9.54262588e+00 3.22676734e+01 21 -4.29502557e+01 -4.08168763e+01 8.72709478e+01 | -4.29502557e+01 -4.08168763e+01 8.72709478e+01 22 -1.76672709e+01 5.92385732e+01 -6.12939588e+01 | -1.76672709e+01 5.92385732e+01 -6.12939588e+01 23 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 | 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 24 2.18730992e+01 -9.54262588e+00 3.22676734e+01 | 2.18730992e+01 -9.54262588e+00 3.22676734e+01 25 -4.29502557e+01 -4.08168763e+01 8.72709478e+01 | -4.29502557e+01 -4.08168763e+01 8.72709478e+01 26 -1.76672709e+01 5.92385732e+01 -6.12939588e+01 | -1.76672709e+01 5.92385732e+01 -6.12939588e+01 27 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 | 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 28 2.18730992e+01 -9.54262588e+00 3.22676734e+01 | 2.18730992e+01 -9.54262588e+00 3.22676734e+01 29 -4.29502557e+01 -4.08168763e+01 8.72709478e+01 | -4.29502557e+01 -4.08168763e+01 8.72709478e+01 30 -1.76672709e+01 5.92385732e+01 -6.12939588e+01 | -1.76672709e+01 5.92385732e+01 -6.12939588e+01 31 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 | 3.87444274e+01 -8.87907108e+00 -5.82446623e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-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)) = 248.33414579404268 2^p V(r_1,...,r_N) = 248.33414579404263 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 -1.74228504e+01 -1.74999766e+01 -6.33305238e+01 | -1.74228504e+01 -1.74999766e+01 -6.33305238e+01 1 6.71918294e+01 1.40154715e+01 -8.74381292e+01 | 6.71918294e+01 1.40154715e+01 -8.74381292e+01 2 9.98382246e+00 -1.90316377e+01 5.46689892e+01 | 9.98382246e+00 -1.90316377e+01 5.46689892e+01 3 -5.97528015e+01 2.25161427e+01 9.60996638e+01 | -5.97528015e+01 2.25161427e+01 9.60996638e+01 4 -1.74228504e+01 -1.74999766e+01 -6.33305238e+01 | -1.74228504e+01 -1.74999766e+01 -6.33305238e+01 5 6.71918294e+01 1.40154715e+01 -8.74381292e+01 | 6.71918294e+01 1.40154715e+01 -8.74381292e+01 6 9.98382246e+00 -1.90316377e+01 5.46689892e+01 | 9.98382246e+00 -1.90316377e+01 5.46689892e+01 7 -5.97528015e+01 2.25161427e+01 9.60996638e+01 | -5.97528015e+01 2.25161427e+01 9.60996638e+01 8 -1.74228504e+01 -1.74999766e+01 -6.33305238e+01 | -1.74228504e+01 -1.74999766e+01 -6.33305238e+01 9 6.71918294e+01 1.40154715e+01 -8.74381292e+01 | 6.71918294e+01 1.40154715e+01 -8.74381292e+01 10 9.98382246e+00 -1.90316377e+01 5.46689892e+01 | 9.98382246e+00 -1.90316377e+01 5.46689892e+01 11 -5.97528015e+01 2.25161427e+01 9.60996638e+01 | -5.97528015e+01 2.25161427e+01 9.60996638e+01 12 -1.74228504e+01 -1.74999766e+01 -6.33305238e+01 | -1.74228504e+01 -1.74999766e+01 -6.33305238e+01 13 6.71918294e+01 1.40154715e+01 -8.74381292e+01 | 6.71918294e+01 1.40154715e+01 -8.74381292e+01 14 9.98382246e+00 -1.90316377e+01 5.46689892e+01 | 9.98382246e+00 -1.90316377e+01 5.46689892e+01 15 -5.97528015e+01 2.25161427e+01 9.60996638e+01 | -5.97528015e+01 2.25161427e+01 9.60996638e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-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)) = 267.8880891212269 2^p V(r_1,...,r_N) = 267.8880891212269 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 -3.27455129e+01 -7.20905677e+01 -5.64813492e+01 | -3.27455129e+01 -7.20905677e+01 -5.64813492e+01 1 2.49037545e+01 5.11871726e+01 -2.94443290e+00 | 2.49037545e+01 5.11871726e+01 -2.94443290e+00 2 6.59266768e+01 -8.64771561e+01 1.85635074e+01 | 6.59266768e+01 -8.64771561e+01 1.85635074e+01 3 -5.80849184e+01 1.07380551e+02 4.08622747e+01 | -5.80849184e+01 1.07380551e+02 4.08622747e+01 4 -3.27455129e+01 -7.20905677e+01 -5.64813492e+01 | -3.27455129e+01 -7.20905677e+01 -5.64813492e+01 5 2.49037545e+01 5.11871726e+01 -2.94443290e+00 | 2.49037545e+01 5.11871726e+01 -2.94443290e+00 6 6.59266768e+01 -8.64771561e+01 1.85635074e+01 | 6.59266768e+01 -8.64771561e+01 1.85635074e+01 7 -5.80849184e+01 1.07380551e+02 4.08622747e+01 | -5.80849184e+01 1.07380551e+02 4.08622747e+01 8 -3.27455129e+01 -7.20905677e+01 -5.64813492e+01 | -3.27455129e+01 -7.20905677e+01 -5.64813492e+01 9 2.49037545e+01 5.11871726e+01 -2.94443290e+00 | 2.49037545e+01 5.11871726e+01 -2.94443290e+00 10 6.59266768e+01 -8.64771561e+01 1.85635074e+01 | 6.59266768e+01 -8.64771561e+01 1.85635074e+01 11 -5.80849184e+01 1.07380551e+02 4.08622747e+01 | -5.80849184e+01 1.07380551e+02 4.08622747e+01 12 -3.27455129e+01 -7.20905677e+01 -5.64813492e+01 | -3.27455129e+01 -7.20905677e+01 -5.64813492e+01 13 2.49037545e+01 5.11871726e+01 -2.94443290e+00 | 2.49037545e+01 5.11871726e+01 -2.94443290e+00 14 6.59266768e+01 -8.64771561e+01 1.85635074e+01 | 6.59266768e+01 -8.64771561e+01 1.85635074e+01 15 -5.80849184e+01 1.07380551e+02 4.08622747e+01 | -5.80849184e+01 1.07380551e+02 4.08622747e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-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)) = 90.05628037460994 2^p V(r_1,...,r_N) = 90.05628037460994 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 -6.47433566e+01 -5.33055951e+01 -8.14734649e+01 | -6.47433566e+01 -5.33055951e+01 -8.14734649e+01 1 3.78850078e+01 4.69250542e+01 -5.58442949e+01 | 3.78850078e+01 4.69250542e+01 -5.58442949e+01 2 6.31858401e+01 -4.67274122e+01 8.34674826e+01 | 6.31858401e+01 -4.67274122e+01 8.34674826e+01 3 -3.63274914e+01 5.31079532e+01 5.38502771e+01 | -3.63274914e+01 5.31079532e+01 5.38502771e+01 4 -6.47433566e+01 -5.33055951e+01 -8.14734649e+01 | -6.47433566e+01 -5.33055951e+01 -8.14734649e+01 5 3.78850078e+01 4.69250542e+01 -5.58442949e+01 | 3.78850078e+01 4.69250542e+01 -5.58442949e+01 6 6.31858401e+01 -4.67274122e+01 8.34674826e+01 | 6.31858401e+01 -4.67274122e+01 8.34674826e+01 7 -3.63274914e+01 5.31079532e+01 5.38502771e+01 | -3.63274914e+01 5.31079532e+01 5.38502771e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-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)) = 131.01596827649587 2^p V(r_1,...,r_N) = 131.01596827649595 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 -4.40856369e+01 1.02791940e+01 -2.23168272e+01 | -4.40856369e+01 1.02791940e+01 -2.23168272e+01 1 4.84137386e+01 5.73515329e+00 -8.67279227e-01 | 4.84137386e+01 5.73515329e+00 -8.67279227e-01 2 4.24300156e+01 3.57862329e-01 -7.85670408e+00 | 4.24300156e+01 3.57862329e-01 -7.85670408e+00 3 -4.67581173e+01 -1.63722096e+01 3.10408105e+01 | -4.67581173e+01 -1.63722096e+01 3.10408105e+01 4 -4.40856369e+01 1.02791940e+01 -2.23168272e+01 | -4.40856369e+01 1.02791940e+01 -2.23168272e+01 5 4.84137386e+01 5.73515329e+00 -8.67279227e-01 | 4.84137386e+01 5.73515329e+00 -8.67279227e-01 6 4.24300156e+01 3.57862329e-01 -7.85670408e+00 | 4.24300156e+01 3.57862329e-01 -7.85670408e+00 7 -4.67581173e+01 -1.63722096e+01 3.10408105e+01 | -4.67581173e+01 -1.63722096e+01 3.10408105e+01 8 -4.40856369e+01 1.02791940e+01 -2.23168272e+01 | -4.40856369e+01 1.02791940e+01 -2.23168272e+01 9 4.84137386e+01 5.73515329e+00 -8.67279227e-01 | 4.84137386e+01 5.73515329e+00 -8.67279227e-01 10 4.24300156e+01 3.57862329e-01 -7.85670408e+00 | 4.24300156e+01 3.57862329e-01 -7.85670408e+00 11 -4.67581173e+01 -1.63722096e+01 3.10408105e+01 | -4.67581173e+01 -1.63722096e+01 3.10408105e+01 12 -4.40856369e+01 1.02791940e+01 -2.23168272e+01 | -4.40856369e+01 1.02791940e+01 -2.23168272e+01 13 4.84137386e+01 5.73515329e+00 -8.67279227e-01 | 4.84137386e+01 5.73515329e+00 -8.67279227e-01 14 4.24300156e+01 3.57862329e-01 -7.85670408e+00 | 4.24300156e+01 3.57862329e-01 -7.85670408e+00 15 -4.67581173e+01 -1.63722096e+01 3.10408105e+01 | -4.67581173e+01 -1.63722096e+01 3.10408105e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.483488498587647 2^p V(r_1,...,r_N) = 16.48348849858761 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 -2.83204506e+01 1.49879932e+01 -3.58486609e+01 | -2.83204506e+01 1.49879932e+01 -3.58486609e+01 1 2.44095134e+01 -1.29176244e+01 -3.41156984e+01 | 2.44095134e+01 -1.29176244e+01 -3.41156984e+01 2 2.97118359e+01 1.39486459e+01 2.94332961e+01 | 2.97118359e+01 1.39486459e+01 2.94332961e+01 3 -2.58008987e+01 -1.60190146e+01 4.05310632e+01 | -2.58008987e+01 -1.60190146e+01 4.05310632e+01 4 -2.83204506e+01 1.49879932e+01 -3.58486609e+01 | -2.83204506e+01 1.49879932e+01 -3.58486609e+01 5 2.44095134e+01 -1.29176244e+01 -3.41156984e+01 | 2.44095134e+01 -1.29176244e+01 -3.41156984e+01 6 2.97118359e+01 1.39486459e+01 2.94332961e+01 | 2.97118359e+01 1.39486459e+01 2.94332961e+01 7 -2.58008987e+01 -1.60190146e+01 4.05310632e+01 | -2.58008987e+01 -1.60190146e+01 4.05310632e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-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)) = 1.5396623360570105 2^p V(r_1,...,r_N) = 1.5396623360569919 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 -2.67551228e+01 -2.39612114e+01 7.19377413e+00 | -2.67551228e+01 -2.39612114e+01 7.19377413e+00 1 2.53914932e+01 3.02359580e+01 -9.39077157e+00 | 2.53914932e+01 3.02359580e+01 -9.39077157e+00 2 2.36679541e+01 -3.05824933e+01 8.45413640e+00 | 2.36679541e+01 -3.05824933e+01 8.45413640e+00 3 -2.23043244e+01 2.43077466e+01 -6.25713897e+00 | -2.23043244e+01 2.43077466e+01 -6.25713897e+00 4 -2.67551228e+01 -2.39612114e+01 7.19377413e+00 | -2.67551228e+01 -2.39612114e+01 7.19377413e+00 5 2.53914932e+01 3.02359580e+01 -9.39077157e+00 | 2.53914932e+01 3.02359580e+01 -9.39077157e+00 6 2.36679541e+01 -3.05824933e+01 8.45413640e+00 | 2.36679541e+01 -3.05824933e+01 8.45413640e+00 7 -2.23043244e+01 2.43077466e+01 -6.25713897e+00 | -2.23043244e+01 2.43077466e+01 -6.25713897e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 389.5103414551309 2^p V(r_1,...,r_N) = 389.5103414551373 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 2.27796279e+00 2.71467616e+01 1.75051644e+01 | 2.27796279e+00 2.71467616e+01 1.75051644e+01 1 -2.68512835e+00 -8.00557620e+00 9.40697765e+00 | -2.68512835e+00 -8.00557620e+00 9.40697765e+00 2 2.49907587e+01 2.82758475e+01 -1.41373451e+01 | 2.49907587e+01 2.82758475e+01 -1.41373451e+01 3 -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 | -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 4 2.27796279e+00 2.71467616e+01 1.75051644e+01 | 2.27796279e+00 2.71467616e+01 1.75051644e+01 5 -2.68512835e+00 -8.00557620e+00 9.40697765e+00 | -2.68512835e+00 -8.00557620e+00 9.40697765e+00 6 2.49907587e+01 2.82758475e+01 -1.41373451e+01 | 2.49907587e+01 2.82758475e+01 -1.41373451e+01 7 -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 | -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 8 2.27796279e+00 2.71467616e+01 1.75051644e+01 | 2.27796279e+00 2.71467616e+01 1.75051644e+01 9 -2.68512835e+00 -8.00557620e+00 9.40697765e+00 | -2.68512835e+00 -8.00557620e+00 9.40697765e+00 10 2.49907587e+01 2.82758475e+01 -1.41373451e+01 | 2.49907587e+01 2.82758475e+01 -1.41373451e+01 11 -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 | -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 12 2.27796279e+00 2.71467616e+01 1.75051644e+01 | 2.27796279e+00 2.71467616e+01 1.75051644e+01 13 -2.68512835e+00 -8.00557620e+00 9.40697765e+00 | -2.68512835e+00 -8.00557620e+00 9.40697765e+00 14 2.49907587e+01 2.82758475e+01 -1.41373451e+01 | 2.49907587e+01 2.82758475e+01 -1.41373451e+01 15 -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 | -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 16 2.27796279e+00 2.71467616e+01 1.75051644e+01 | 2.27796279e+00 2.71467616e+01 1.75051644e+01 17 -2.68512835e+00 -8.00557620e+00 9.40697765e+00 | -2.68512835e+00 -8.00557620e+00 9.40697765e+00 18 2.49907587e+01 2.82758475e+01 -1.41373451e+01 | 2.49907587e+01 2.82758475e+01 -1.41373451e+01 19 -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 | -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 20 2.27796279e+00 2.71467616e+01 1.75051644e+01 | 2.27796279e+00 2.71467616e+01 1.75051644e+01 21 -2.68512835e+00 -8.00557620e+00 9.40697765e+00 | -2.68512835e+00 -8.00557620e+00 9.40697765e+00 22 2.49907587e+01 2.82758475e+01 -1.41373451e+01 | 2.49907587e+01 2.82758475e+01 -1.41373451e+01 23 -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 | -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 24 2.27796279e+00 2.71467616e+01 1.75051644e+01 | 2.27796279e+00 2.71467616e+01 1.75051644e+01 25 -2.68512835e+00 -8.00557620e+00 9.40697765e+00 | -2.68512835e+00 -8.00557620e+00 9.40697765e+00 26 2.49907587e+01 2.82758475e+01 -1.41373451e+01 | 2.49907587e+01 2.82758475e+01 -1.41373451e+01 27 -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 | -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 28 2.27796279e+00 2.71467616e+01 1.75051644e+01 | 2.27796279e+00 2.71467616e+01 1.75051644e+01 29 -2.68512835e+00 -8.00557620e+00 9.40697765e+00 | -2.68512835e+00 -8.00557620e+00 9.40697765e+00 30 2.49907587e+01 2.82758475e+01 -1.41373451e+01 | 2.49907587e+01 2.82758475e+01 -1.41373451e+01 31 -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 | -2.45835932e+01 -4.74170329e+01 -1.27747969e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 197.97639344051237 2^p V(r_1,...,r_N) = 197.97639344051316 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 4.16730065e+01 -2.68293112e+01 -5.92891564e+01 | 4.16730065e+01 -2.68293112e+01 -5.92891564e+01 1 -1.82698610e+01 3.16095611e+01 -5.09792651e+01 | -1.82698610e+01 3.16095611e+01 -5.09792651e+01 2 -3.07312897e+01 -2.68588288e+01 6.97094137e+01 | -3.07312897e+01 -2.68588288e+01 6.97094137e+01 3 7.32814427e+00 2.20785790e+01 4.05590078e+01 | 7.32814427e+00 2.20785790e+01 4.05590078e+01 4 4.16730065e+01 -2.68293112e+01 -5.92891564e+01 | 4.16730065e+01 -2.68293112e+01 -5.92891564e+01 5 -1.82698610e+01 3.16095611e+01 -5.09792651e+01 | -1.82698610e+01 3.16095611e+01 -5.09792651e+01 6 -3.07312897e+01 -2.68588288e+01 6.97094137e+01 | -3.07312897e+01 -2.68588288e+01 6.97094137e+01 7 7.32814427e+00 2.20785790e+01 4.05590078e+01 | 7.32814427e+00 2.20785790e+01 4.05590078e+01 8 4.16730065e+01 -2.68293112e+01 -5.92891564e+01 | 4.16730065e+01 -2.68293112e+01 -5.92891564e+01 9 -1.82698610e+01 3.16095611e+01 -5.09792651e+01 | -1.82698610e+01 3.16095611e+01 -5.09792651e+01 10 -3.07312897e+01 -2.68588288e+01 6.97094137e+01 | -3.07312897e+01 -2.68588288e+01 6.97094137e+01 11 7.32814427e+00 2.20785790e+01 4.05590078e+01 | 7.32814427e+00 2.20785790e+01 4.05590078e+01 12 4.16730065e+01 -2.68293112e+01 -5.92891564e+01 | 4.16730065e+01 -2.68293112e+01 -5.92891564e+01 13 -1.82698610e+01 3.16095611e+01 -5.09792651e+01 | -1.82698610e+01 3.16095611e+01 -5.09792651e+01 14 -3.07312897e+01 -2.68588288e+01 6.97094137e+01 | -3.07312897e+01 -2.68588288e+01 6.97094137e+01 15 7.32814427e+00 2.20785790e+01 4.05590078e+01 | 7.32814427e+00 2.20785790e+01 4.05590078e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 113.59190907387675 2^p V(r_1,...,r_N) = 113.59190907387628 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 -1.46343390e+01 -2.71512414e+01 2.63052359e+01 | -1.46343390e+01 -2.71512414e+01 2.63052359e+01 1 -2.78834301e+00 2.73957843e+01 -1.17312777e+01 | -2.78834301e+00 2.73957843e+01 -1.17312777e+01 2 1.16240528e+01 -2.68702623e+01 -2.61216014e+01 | 1.16240528e+01 -2.68702623e+01 -2.61216014e+01 3 5.79862916e+00 2.66257193e+01 1.15476432e+01 | 5.79862916e+00 2.66257193e+01 1.15476432e+01 4 -1.46343390e+01 -2.71512414e+01 2.63052359e+01 | -1.46343390e+01 -2.71512414e+01 2.63052359e+01 5 -2.78834301e+00 2.73957843e+01 -1.17312777e+01 | -2.78834301e+00 2.73957843e+01 -1.17312777e+01 6 1.16240528e+01 -2.68702623e+01 -2.61216014e+01 | 1.16240528e+01 -2.68702623e+01 -2.61216014e+01 7 5.79862916e+00 2.66257193e+01 1.15476432e+01 | 5.79862916e+00 2.66257193e+01 1.15476432e+01 8 -1.46343390e+01 -2.71512414e+01 2.63052359e+01 | -1.46343390e+01 -2.71512414e+01 2.63052359e+01 9 -2.78834301e+00 2.73957843e+01 -1.17312777e+01 | -2.78834301e+00 2.73957843e+01 -1.17312777e+01 10 1.16240528e+01 -2.68702623e+01 -2.61216014e+01 | 1.16240528e+01 -2.68702623e+01 -2.61216014e+01 11 5.79862916e+00 2.66257193e+01 1.15476432e+01 | 5.79862916e+00 2.66257193e+01 1.15476432e+01 12 -1.46343390e+01 -2.71512414e+01 2.63052359e+01 | -1.46343390e+01 -2.71512414e+01 2.63052359e+01 13 -2.78834301e+00 2.73957843e+01 -1.17312777e+01 | -2.78834301e+00 2.73957843e+01 -1.17312777e+01 14 1.16240528e+01 -2.68702623e+01 -2.61216014e+01 | 1.16240528e+01 -2.68702623e+01 -2.61216014e+01 15 5.79862916e+00 2.66257193e+01 1.15476432e+01 | 5.79862916e+00 2.66257193e+01 1.15476432e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 40.802641892558164 2^p V(r_1,...,r_N) = 40.80264189255816 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 -1.83948017e+01 -2.17909268e+01 -3.66178999e+01 | -1.83948017e+01 -2.17909268e+01 -3.66178999e+01 1 7.44574497e+00 3.82601243e+01 -1.84257773e+01 | 7.44574497e+00 3.82601243e+01 -1.84257773e+01 2 4.58936939e+00 -3.80000286e+01 2.82577373e+01 | 4.58936939e+00 -3.80000286e+01 2.82577373e+01 3 6.35968735e+00 2.15308310e+01 2.67859399e+01 | 6.35968735e+00 2.15308310e+01 2.67859399e+01 4 -1.83948017e+01 -2.17909268e+01 -3.66178999e+01 | -1.83948017e+01 -2.17909268e+01 -3.66178999e+01 5 7.44574497e+00 3.82601243e+01 -1.84257773e+01 | 7.44574497e+00 3.82601243e+01 -1.84257773e+01 6 4.58936939e+00 -3.80000286e+01 2.82577373e+01 | 4.58936939e+00 -3.80000286e+01 2.82577373e+01 7 6.35968735e+00 2.15308310e+01 2.67859399e+01 | 6.35968735e+00 2.15308310e+01 2.67859399e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 246.62993480040373 2^p V(r_1,...,r_N) = 246.62993480040416 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 -6.42714009e+01 -2.05817837e+01 3.27308810e+01 | -6.42714009e+01 -2.05817837e+01 3.27308810e+01 1 4.81460603e+01 8.03228279e+00 3.58487387e+01 | 4.81460603e+01 8.03228279e+00 3.58487387e+01 2 7.16394526e+01 -1.84942056e+01 -4.37360317e+01 | 7.16394526e+01 -1.84942056e+01 -4.37360317e+01 3 -5.55141120e+01 3.10437065e+01 -2.48435880e+01 | -5.55141120e+01 3.10437065e+01 -2.48435880e+01 4 -6.42714009e+01 -2.05817837e+01 3.27308810e+01 | -6.42714009e+01 -2.05817837e+01 3.27308810e+01 5 4.81460603e+01 8.03228279e+00 3.58487387e+01 | 4.81460603e+01 8.03228279e+00 3.58487387e+01 6 7.16394526e+01 -1.84942056e+01 -4.37360317e+01 | 7.16394526e+01 -1.84942056e+01 -4.37360317e+01 7 -5.55141120e+01 3.10437065e+01 -2.48435880e+01 | -5.55141120e+01 3.10437065e+01 -2.48435880e+01 8 -6.42714009e+01 -2.05817837e+01 3.27308810e+01 | -6.42714009e+01 -2.05817837e+01 3.27308810e+01 9 4.81460603e+01 8.03228279e+00 3.58487387e+01 | 4.81460603e+01 8.03228279e+00 3.58487387e+01 10 7.16394526e+01 -1.84942056e+01 -4.37360317e+01 | 7.16394526e+01 -1.84942056e+01 -4.37360317e+01 11 -5.55141120e+01 3.10437065e+01 -2.48435880e+01 | -5.55141120e+01 3.10437065e+01 -2.48435880e+01 12 -6.42714009e+01 -2.05817837e+01 3.27308810e+01 | -6.42714009e+01 -2.05817837e+01 3.27308810e+01 13 4.81460603e+01 8.03228279e+00 3.58487387e+01 | 4.81460603e+01 8.03228279e+00 3.58487387e+01 14 7.16394526e+01 -1.84942056e+01 -4.37360317e+01 | 7.16394526e+01 -1.84942056e+01 -4.37360317e+01 15 -5.55141120e+01 3.10437065e+01 -2.48435880e+01 | -5.55141120e+01 3.10437065e+01 -2.48435880e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 78.13987674121313 2^p V(r_1,...,r_N) = 78.13987674121314 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 -3.51277844e+01 -3.01397968e+01 -5.79331180e+01 | -3.51277844e+01 -3.01397968e+01 -5.79331180e+01 1 3.37137561e+01 -1.61452420e-01 -3.83552321e+01 | 3.37137561e+01 -1.61452420e-01 -3.83552321e+01 2 3.74216031e+01 -6.38397969e+00 4.33654287e+01 | 3.74216031e+01 -6.38397969e+00 4.33654287e+01 3 -3.60075749e+01 3.66852289e+01 5.29229214e+01 | -3.60075749e+01 3.66852289e+01 5.29229214e+01 4 -3.51277844e+01 -3.01397968e+01 -5.79331180e+01 | -3.51277844e+01 -3.01397968e+01 -5.79331180e+01 5 3.37137561e+01 -1.61452420e-01 -3.83552321e+01 | 3.37137561e+01 -1.61452420e-01 -3.83552321e+01 6 3.74216031e+01 -6.38397969e+00 4.33654287e+01 | 3.74216031e+01 -6.38397969e+00 4.33654287e+01 7 -3.60075749e+01 3.66852289e+01 5.29229214e+01 | -3.60075749e+01 3.66852289e+01 5.29229214e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 38.992787035327964 2^p V(r_1,...,r_N) = 38.99278703532793 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 -2.27923647e+01 -2.59128451e+01 2.03807160e+00 | -2.27923647e+01 -2.59128451e+01 2.03807160e+00 1 2.18204310e+01 3.97874851e+01 2.04274473e+01 | 2.18204310e+01 3.97874851e+01 2.04274473e+01 2 2.06911783e+01 -4.15253674e+01 -2.46061713e+01 | 2.06911783e+01 -4.15253674e+01 -2.46061713e+01 3 -1.97192446e+01 2.76507273e+01 2.14065247e+00 | -1.97192446e+01 2.76507273e+01 2.14065247e+00 4 -2.27923647e+01 -2.59128451e+01 2.03807160e+00 | -2.27923647e+01 -2.59128451e+01 2.03807160e+00 5 2.18204310e+01 3.97874851e+01 2.04274473e+01 | 2.18204310e+01 3.97874851e+01 2.04274473e+01 6 2.06911783e+01 -4.15253674e+01 -2.46061713e+01 | 2.06911783e+01 -4.15253674e+01 -2.46061713e+01 7 -1.97192446e+01 2.76507273e+01 2.14065247e+00 | -1.97192446e+01 2.76507273e+01 2.14065247e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTT (Configuration in file "config-W-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)) = 537.3459045307407 2^p V(r_1,...,r_N) = 537.345904530743 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 7.24670903e+01 -5.41178298e+01 3.99063497e+00 | 7.24670903e+01 -5.41178298e+01 3.99063497e+00 1 -7.01021176e+01 3.85764405e+01 -1.59537180e+00 | -7.01021176e+01 3.85764405e+01 -1.59537180e+00 2 -2.86246561e+01 3.87209774e+01 -9.79825573e+00 | -2.86246561e+01 3.87209774e+01 -9.79825573e+00 3 2.62596834e+01 -2.31795881e+01 7.40299256e+00 | 2.62596834e+01 -2.31795881e+01 7.40299256e+00 4 7.24670903e+01 -5.41178298e+01 3.99063497e+00 | 7.24670903e+01 -5.41178298e+01 3.99063497e+00 5 -7.01021176e+01 3.85764405e+01 -1.59537180e+00 | -7.01021176e+01 3.85764405e+01 -1.59537180e+00 6 -2.86246561e+01 3.87209774e+01 -9.79825573e+00 | -2.86246561e+01 3.87209774e+01 -9.79825573e+00 7 2.62596834e+01 -2.31795881e+01 7.40299256e+00 | 2.62596834e+01 -2.31795881e+01 7.40299256e+00 8 7.24670903e+01 -5.41178298e+01 3.99063497e+00 | 7.24670903e+01 -5.41178298e+01 3.99063497e+00 9 -7.01021176e+01 3.85764405e+01 -1.59537180e+00 | -7.01021176e+01 3.85764405e+01 -1.59537180e+00 10 -2.86246561e+01 3.87209774e+01 -9.79825573e+00 | -2.86246561e+01 3.87209774e+01 -9.79825573e+00 11 2.62596834e+01 -2.31795881e+01 7.40299256e+00 | 2.62596834e+01 -2.31795881e+01 7.40299256e+00 12 7.24670903e+01 -5.41178298e+01 3.99063497e+00 | 7.24670903e+01 -5.41178298e+01 3.99063497e+00 13 -7.01021176e+01 3.85764405e+01 -1.59537180e+00 | -7.01021176e+01 3.85764405e+01 -1.59537180e+00 14 -2.86246561e+01 3.87209774e+01 -9.79825573e+00 | -2.86246561e+01 3.87209774e+01 -9.79825573e+00 15 2.62596834e+01 -2.31795881e+01 7.40299256e+00 | 2.62596834e+01 -2.31795881e+01 7.40299256e+00 16 7.24670903e+01 -5.41178298e+01 3.99063497e+00 | 7.24670903e+01 -5.41178298e+01 3.99063497e+00 17 -7.01021176e+01 3.85764405e+01 -1.59537180e+00 | -7.01021176e+01 3.85764405e+01 -1.59537180e+00 18 -2.86246561e+01 3.87209774e+01 -9.79825573e+00 | -2.86246561e+01 3.87209774e+01 -9.79825573e+00 19 2.62596834e+01 -2.31795881e+01 7.40299256e+00 | 2.62596834e+01 -2.31795881e+01 7.40299256e+00 20 7.24670903e+01 -5.41178298e+01 3.99063497e+00 | 7.24670903e+01 -5.41178298e+01 3.99063497e+00 21 -7.01021176e+01 3.85764405e+01 -1.59537180e+00 | -7.01021176e+01 3.85764405e+01 -1.59537180e+00 22 -2.86246561e+01 3.87209774e+01 -9.79825573e+00 | -2.86246561e+01 3.87209774e+01 -9.79825573e+00 23 2.62596834e+01 -2.31795881e+01 7.40299256e+00 | 2.62596834e+01 -2.31795881e+01 7.40299256e+00 24 7.24670903e+01 -5.41178298e+01 3.99063497e+00 | 7.24670903e+01 -5.41178298e+01 3.99063497e+00 25 -7.01021176e+01 3.85764405e+01 -1.59537180e+00 | -7.01021176e+01 3.85764405e+01 -1.59537180e+00 26 -2.86246561e+01 3.87209774e+01 -9.79825573e+00 | -2.86246561e+01 3.87209774e+01 -9.79825573e+00 27 2.62596834e+01 -2.31795881e+01 7.40299256e+00 | 2.62596834e+01 -2.31795881e+01 7.40299256e+00 28 7.24670903e+01 -5.41178298e+01 3.99063497e+00 | 7.24670903e+01 -5.41178298e+01 3.99063497e+00 29 -7.01021176e+01 3.85764405e+01 -1.59537180e+00 | -7.01021176e+01 3.85764405e+01 -1.59537180e+00 30 -2.86246561e+01 3.87209774e+01 -9.79825573e+00 | -2.86246561e+01 3.87209774e+01 -9.79825573e+00 31 2.62596834e+01 -2.31795881e+01 7.40299256e+00 | 2.62596834e+01 -2.31795881e+01 7.40299256e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-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)) = 358.236504189923 2^p V(r_1,...,r_N) = 358.236504189924 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 -1.01812006e+02 -6.52288115e+01 -1.23863106e+02 | -1.01812006e+02 -6.52288115e+01 -1.23863106e+02 1 6.90173202e+01 4.82779013e+01 -8.95826104e+01 | 6.90173202e+01 4.82779013e+01 -8.95826104e+01 2 7.79157967e+01 -3.56725712e+01 1.11977457e+02 | 7.79157967e+01 -3.56725712e+01 1.11977457e+02 3 -4.51211108e+01 5.26234815e+01 1.01468259e+02 | -4.51211108e+01 5.26234815e+01 1.01468259e+02 4 -1.01812006e+02 -6.52288115e+01 -1.23863106e+02 | -1.01812006e+02 -6.52288115e+01 -1.23863106e+02 5 6.90173202e+01 4.82779013e+01 -8.95826104e+01 | 6.90173202e+01 4.82779013e+01 -8.95826104e+01 6 7.79157967e+01 -3.56725712e+01 1.11977457e+02 | 7.79157967e+01 -3.56725712e+01 1.11977457e+02 7 -4.51211108e+01 5.26234815e+01 1.01468259e+02 | -4.51211108e+01 5.26234815e+01 1.01468259e+02 8 -1.01812006e+02 -6.52288115e+01 -1.23863106e+02 | -1.01812006e+02 -6.52288115e+01 -1.23863106e+02 9 6.90173202e+01 4.82779013e+01 -8.95826104e+01 | 6.90173202e+01 4.82779013e+01 -8.95826104e+01 10 7.79157967e+01 -3.56725712e+01 1.11977457e+02 | 7.79157967e+01 -3.56725712e+01 1.11977457e+02 11 -4.51211108e+01 5.26234815e+01 1.01468259e+02 | -4.51211108e+01 5.26234815e+01 1.01468259e+02 12 -1.01812006e+02 -6.52288115e+01 -1.23863106e+02 | -1.01812006e+02 -6.52288115e+01 -1.23863106e+02 13 6.90173202e+01 4.82779013e+01 -8.95826104e+01 | 6.90173202e+01 4.82779013e+01 -8.95826104e+01 14 7.79157967e+01 -3.56725712e+01 1.11977457e+02 | 7.79157967e+01 -3.56725712e+01 1.11977457e+02 15 -4.51211108e+01 5.26234815e+01 1.01468259e+02 | -4.51211108e+01 5.26234815e+01 1.01468259e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-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)) = 388.49289335373976 2^p V(r_1,...,r_N) = 388.4928933537418 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 8.74891544e+01 -1.18157650e+02 -5.18473680e+01 | 8.74891544e+01 -1.18157650e+02 -5.18473680e+01 1 -6.35896648e+01 1.21060437e+02 2.90948320e+01 | -6.35896648e+01 1.21060437e+02 2.90948320e+01 2 -6.76916234e+01 -1.07751827e+02 5.10535261e+00 | -6.76916234e+01 -1.07751827e+02 5.10535261e+00 3 4.37921338e+01 1.04849040e+02 1.76471834e+01 | 4.37921338e+01 1.04849040e+02 1.76471834e+01 4 8.74891544e+01 -1.18157650e+02 -5.18473680e+01 | 8.74891544e+01 -1.18157650e+02 -5.18473680e+01 5 -6.35896648e+01 1.21060437e+02 2.90948320e+01 | -6.35896648e+01 1.21060437e+02 2.90948320e+01 6 -6.76916234e+01 -1.07751827e+02 5.10535261e+00 | -6.76916234e+01 -1.07751827e+02 5.10535261e+00 7 4.37921338e+01 1.04849040e+02 1.76471834e+01 | 4.37921338e+01 1.04849040e+02 1.76471834e+01 8 8.74891544e+01 -1.18157650e+02 -5.18473680e+01 | 8.74891544e+01 -1.18157650e+02 -5.18473680e+01 9 -6.35896648e+01 1.21060437e+02 2.90948320e+01 | -6.35896648e+01 1.21060437e+02 2.90948320e+01 10 -6.76916234e+01 -1.07751827e+02 5.10535261e+00 | -6.76916234e+01 -1.07751827e+02 5.10535261e+00 11 4.37921338e+01 1.04849040e+02 1.76471834e+01 | 4.37921338e+01 1.04849040e+02 1.76471834e+01 12 8.74891544e+01 -1.18157650e+02 -5.18473680e+01 | 8.74891544e+01 -1.18157650e+02 -5.18473680e+01 13 -6.35896648e+01 1.21060437e+02 2.90948320e+01 | -6.35896648e+01 1.21060437e+02 2.90948320e+01 14 -6.76916234e+01 -1.07751827e+02 5.10535261e+00 | -6.76916234e+01 -1.07751827e+02 5.10535261e+00 15 4.37921338e+01 1.04849040e+02 1.76471834e+01 | 4.37921338e+01 1.04849040e+02 1.76471834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-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)) = 123.10829300571893 2^p V(r_1,...,r_N) = 123.10829300571893 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 -3.71564818e+01 -8.11116164e+01 -6.55346151e+01 | -3.71564818e+01 -8.11116164e+01 -6.55346151e+01 1 4.49308586e+01 6.16745641e+01 -1.01878934e+02 | 4.49308586e+01 6.16745641e+01 -1.01878934e+02 2 4.53935055e+01 -7.12371424e+01 9.78377842e+01 | 4.53935055e+01 -7.12371424e+01 9.78377842e+01 3 -5.31678824e+01 9.06741946e+01 6.95757644e+01 | -5.31678824e+01 9.06741946e+01 6.95757644e+01 4 -3.71564818e+01 -8.11116164e+01 -6.55346151e+01 | -3.71564818e+01 -8.11116164e+01 -6.55346151e+01 5 4.49308586e+01 6.16745641e+01 -1.01878934e+02 | 4.49308586e+01 6.16745641e+01 -1.01878934e+02 6 4.53935055e+01 -7.12371424e+01 9.78377842e+01 | 4.53935055e+01 -7.12371424e+01 9.78377842e+01 7 -5.31678824e+01 9.06741946e+01 6.95757644e+01 | -5.31678824e+01 9.06741946e+01 6.95757644e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-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)) = 225.40572556159785 2^p V(r_1,...,r_N) = 225.40572556159768 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 -6.56204719e+01 2.59268684e+01 1.12436920e+01 | -6.56204719e+01 2.59268684e+01 1.12436920e+01 1 5.18674601e+01 -2.00963507e+01 -2.01892981e+00 | 5.18674601e+01 -2.00963507e+01 -2.01892981e+00 2 1.20699090e+02 7.11232101e+01 -5.82683133e+00 | 1.20699090e+02 7.11232101e+01 -5.82683133e+00 3 -1.06946078e+02 -7.69537277e+01 -3.39793087e+00 | -1.06946078e+02 -7.69537277e+01 -3.39793087e+00 4 -6.56204719e+01 2.59268684e+01 1.12436920e+01 | -6.56204719e+01 2.59268684e+01 1.12436920e+01 5 5.18674601e+01 -2.00963507e+01 -2.01892981e+00 | 5.18674601e+01 -2.00963507e+01 -2.01892981e+00 6 1.20699090e+02 7.11232101e+01 -5.82683133e+00 | 1.20699090e+02 7.11232101e+01 -5.82683133e+00 7 -1.06946078e+02 -7.69537277e+01 -3.39793087e+00 | -1.06946078e+02 -7.69537277e+01 -3.39793087e+00 8 -6.56204719e+01 2.59268684e+01 1.12436920e+01 | -6.56204719e+01 2.59268684e+01 1.12436920e+01 9 5.18674601e+01 -2.00963507e+01 -2.01892981e+00 | 5.18674601e+01 -2.00963507e+01 -2.01892981e+00 10 1.20699090e+02 7.11232101e+01 -5.82683133e+00 | 1.20699090e+02 7.11232101e+01 -5.82683133e+00 11 -1.06946078e+02 -7.69537277e+01 -3.39793087e+00 | -1.06946078e+02 -7.69537277e+01 -3.39793087e+00 12 -6.56204719e+01 2.59268684e+01 1.12436920e+01 | -6.56204719e+01 2.59268684e+01 1.12436920e+01 13 5.18674601e+01 -2.00963507e+01 -2.01892981e+00 | 5.18674601e+01 -2.00963507e+01 -2.01892981e+00 14 1.20699090e+02 7.11232101e+01 -5.82683133e+00 | 1.20699090e+02 7.11232101e+01 -5.82683133e+00 15 -1.06946078e+02 -7.69537277e+01 -3.39793087e+00 | -1.06946078e+02 -7.69537277e+01 -3.39793087e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-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)) = 54.58778486160993 2^p V(r_1,...,r_N) = 54.58778486160992 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 -5.78182385e+01 2.24132264e+01 -5.37968591e+01 | -5.78182385e+01 2.24132264e+01 -5.37968591e+01 1 3.89005418e+01 -1.53429923e+01 -3.98320030e+01 | 3.89005418e+01 -1.53429923e+01 -3.98320030e+01 2 7.26754173e+01 2.95296854e+01 4.48376934e+01 | 7.26754173e+01 2.95296854e+01 4.48376934e+01 3 -5.37577206e+01 -3.65999195e+01 4.87911687e+01 | -5.37577206e+01 -3.65999195e+01 4.87911687e+01 4 -5.78182385e+01 2.24132264e+01 -5.37968591e+01 | -5.78182385e+01 2.24132264e+01 -5.37968591e+01 5 3.89005418e+01 -1.53429923e+01 -3.98320030e+01 | 3.89005418e+01 -1.53429923e+01 -3.98320030e+01 6 7.26754173e+01 2.95296854e+01 4.48376934e+01 | 7.26754173e+01 2.95296854e+01 4.48376934e+01 7 -5.37577206e+01 -3.65999195e+01 4.87911687e+01 | -5.37577206e+01 -3.65999195e+01 4.87911687e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-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)) = 119.29511726735336 2^p V(r_1,...,r_N) = 119.29511726735345 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 -6.75262151e+01 -9.51412050e+01 -4.63401018e+01 | -6.75262151e+01 -9.51412050e+01 -4.63401018e+01 1 8.90302295e+01 7.36688381e+01 -4.84906483e+01 | 8.90302295e+01 7.36688381e+01 -4.84906483e+01 2 7.03494922e+01 -4.71868315e+01 1.90548352e+01 | 7.03494922e+01 -4.71868315e+01 1.90548352e+01 3 -9.18535066e+01 6.86591984e+01 7.57759148e+01 | -9.18535066e+01 6.86591984e+01 7.57759148e+01 4 -6.75262151e+01 -9.51412050e+01 -4.63401018e+01 | -6.75262151e+01 -9.51412050e+01 -4.63401018e+01 5 8.90302295e+01 7.36688381e+01 -4.84906483e+01 | 8.90302295e+01 7.36688381e+01 -4.84906483e+01 6 7.03494922e+01 -4.71868315e+01 1.90548352e+01 | 7.03494922e+01 -4.71868315e+01 1.90548352e+01 7 -9.18535066e+01 6.86591984e+01 7.57759148e+01 | -9.18535066e+01 6.86591984e+01 7.57759148e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 453.0924134570766 2^p V(r_1,...,r_N) = 453.09241345708017 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 -3.20006708e+01 1.62027008e+01 -1.98951749e+01 | -3.20006708e+01 1.62027008e+01 -1.98951749e+01 1 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 | 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 2 2.38111006e+01 1.45371352e+01 6.52601191e+00 | 2.38111006e+01 1.45371352e+01 6.52601191e+00 3 -2.83129211e+01 -2.32400295e+01 3.77119512e+01 | -2.83129211e+01 -2.32400295e+01 3.77119512e+01 4 -3.20006708e+01 1.62027008e+01 -1.98951749e+01 | -3.20006708e+01 1.62027008e+01 -1.98951749e+01 5 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 | 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 6 2.38111006e+01 1.45371352e+01 6.52601191e+00 | 2.38111006e+01 1.45371352e+01 6.52601191e+00 7 -2.83129211e+01 -2.32400295e+01 3.77119512e+01 | -2.83129211e+01 -2.32400295e+01 3.77119512e+01 8 -3.20006708e+01 1.62027008e+01 -1.98951749e+01 | -3.20006708e+01 1.62027008e+01 -1.98951749e+01 9 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 | 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 10 2.38111006e+01 1.45371352e+01 6.52601191e+00 | 2.38111006e+01 1.45371352e+01 6.52601191e+00 11 -2.83129211e+01 -2.32400295e+01 3.77119512e+01 | -2.83129211e+01 -2.32400295e+01 3.77119512e+01 12 -3.20006708e+01 1.62027008e+01 -1.98951749e+01 | -3.20006708e+01 1.62027008e+01 -1.98951749e+01 13 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 | 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 14 2.38111006e+01 1.45371352e+01 6.52601191e+00 | 2.38111006e+01 1.45371352e+01 6.52601191e+00 15 -2.83129211e+01 -2.32400295e+01 3.77119512e+01 | -2.83129211e+01 -2.32400295e+01 3.77119512e+01 16 -3.20006708e+01 1.62027008e+01 -1.98951749e+01 | -3.20006708e+01 1.62027008e+01 -1.98951749e+01 17 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 | 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 18 2.38111006e+01 1.45371352e+01 6.52601191e+00 | 2.38111006e+01 1.45371352e+01 6.52601191e+00 19 -2.83129211e+01 -2.32400295e+01 3.77119512e+01 | -2.83129211e+01 -2.32400295e+01 3.77119512e+01 20 -3.20006708e+01 1.62027008e+01 -1.98951749e+01 | -3.20006708e+01 1.62027008e+01 -1.98951749e+01 21 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 | 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 22 2.38111006e+01 1.45371352e+01 6.52601191e+00 | 2.38111006e+01 1.45371352e+01 6.52601191e+00 23 -2.83129211e+01 -2.32400295e+01 3.77119512e+01 | -2.83129211e+01 -2.32400295e+01 3.77119512e+01 24 -3.20006708e+01 1.62027008e+01 -1.98951749e+01 | -3.20006708e+01 1.62027008e+01 -1.98951749e+01 25 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 | 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 26 2.38111006e+01 1.45371352e+01 6.52601191e+00 | 2.38111006e+01 1.45371352e+01 6.52601191e+00 27 -2.83129211e+01 -2.32400295e+01 3.77119512e+01 | -2.83129211e+01 -2.32400295e+01 3.77119512e+01 28 -3.20006708e+01 1.62027008e+01 -1.98951749e+01 | -3.20006708e+01 1.62027008e+01 -1.98951749e+01 29 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 | 3.65024912e+01 -7.49980649e+00 -2.43427882e+01 30 2.38111006e+01 1.45371352e+01 6.52601191e+00 | 2.38111006e+01 1.45371352e+01 6.52601191e+00 31 -2.83129211e+01 -2.32400295e+01 3.77119512e+01 | -2.83129211e+01 -2.32400295e+01 3.77119512e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 297.57900530634737 2^p V(r_1,...,r_N) = 297.5790053063472 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 9.14446497e+00 3.32668747e+01 -6.24192711e+01 | 9.14446497e+00 3.32668747e+01 -6.24192711e+01 1 -7.39657962e+00 -3.25391053e+01 -5.71961910e+01 | -7.39657962e+00 -3.25391053e+01 -5.71961910e+01 2 6.81004170e+00 2.42256823e+01 5.90130057e+01 | 6.81004170e+00 2.42256823e+01 5.90130057e+01 3 -8.55792705e+00 -2.49534516e+01 6.06024564e+01 | -8.55792705e+00 -2.49534516e+01 6.06024564e+01 4 9.14446497e+00 3.32668747e+01 -6.24192711e+01 | 9.14446497e+00 3.32668747e+01 -6.24192711e+01 5 -7.39657962e+00 -3.25391053e+01 -5.71961910e+01 | -7.39657962e+00 -3.25391053e+01 -5.71961910e+01 6 6.81004170e+00 2.42256823e+01 5.90130057e+01 | 6.81004170e+00 2.42256823e+01 5.90130057e+01 7 -8.55792705e+00 -2.49534516e+01 6.06024564e+01 | -8.55792705e+00 -2.49534516e+01 6.06024564e+01 8 9.14446497e+00 3.32668747e+01 -6.24192711e+01 | 9.14446497e+00 3.32668747e+01 -6.24192711e+01 9 -7.39657962e+00 -3.25391053e+01 -5.71961910e+01 | -7.39657962e+00 -3.25391053e+01 -5.71961910e+01 10 6.81004170e+00 2.42256823e+01 5.90130057e+01 | 6.81004170e+00 2.42256823e+01 5.90130057e+01 11 -8.55792705e+00 -2.49534516e+01 6.06024564e+01 | -8.55792705e+00 -2.49534516e+01 6.06024564e+01 12 9.14446497e+00 3.32668747e+01 -6.24192711e+01 | 9.14446497e+00 3.32668747e+01 -6.24192711e+01 13 -7.39657962e+00 -3.25391053e+01 -5.71961910e+01 | -7.39657962e+00 -3.25391053e+01 -5.71961910e+01 14 6.81004170e+00 2.42256823e+01 5.90130057e+01 | 6.81004170e+00 2.42256823e+01 5.90130057e+01 15 -8.55792705e+00 -2.49534516e+01 6.06024564e+01 | -8.55792705e+00 -2.49534516e+01 6.06024564e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 504.4689413171382 2^p V(r_1,...,r_N) = 504.4689413171386 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 -6.82986234e+01 -8.48417140e+01 -2.72065762e+01 | -6.82986234e+01 -8.48417140e+01 -2.72065762e+01 1 6.34844750e+01 1.12889104e+02 -7.42877559e+01 | 6.34844750e+01 1.12889104e+02 -7.42877559e+01 2 5.69812615e+01 -1.11963923e+02 7.38851044e+01 | 5.69812615e+01 -1.11963923e+02 7.38851044e+01 3 -5.21671130e+01 8.39165328e+01 2.76092276e+01 | -5.21671130e+01 8.39165328e+01 2.76092276e+01 4 -6.82986234e+01 -8.48417140e+01 -2.72065762e+01 | -6.82986234e+01 -8.48417140e+01 -2.72065762e+01 5 6.34844750e+01 1.12889104e+02 -7.42877559e+01 | 6.34844750e+01 1.12889104e+02 -7.42877559e+01 6 5.69812615e+01 -1.11963923e+02 7.38851044e+01 | 5.69812615e+01 -1.11963923e+02 7.38851044e+01 7 -5.21671130e+01 8.39165328e+01 2.76092276e+01 | -5.21671130e+01 8.39165328e+01 2.76092276e+01 8 -6.82986234e+01 -8.48417140e+01 -2.72065762e+01 | -6.82986234e+01 -8.48417140e+01 -2.72065762e+01 9 6.34844750e+01 1.12889104e+02 -7.42877559e+01 | 6.34844750e+01 1.12889104e+02 -7.42877559e+01 10 5.69812615e+01 -1.11963923e+02 7.38851044e+01 | 5.69812615e+01 -1.11963923e+02 7.38851044e+01 11 -5.21671130e+01 8.39165328e+01 2.76092276e+01 | -5.21671130e+01 8.39165328e+01 2.76092276e+01 12 -6.82986234e+01 -8.48417140e+01 -2.72065762e+01 | -6.82986234e+01 -8.48417140e+01 -2.72065762e+01 13 6.34844750e+01 1.12889104e+02 -7.42877559e+01 | 6.34844750e+01 1.12889104e+02 -7.42877559e+01 14 5.69812615e+01 -1.11963923e+02 7.38851044e+01 | 5.69812615e+01 -1.11963923e+02 7.38851044e+01 15 -5.21671130e+01 8.39165328e+01 2.76092276e+01 | -5.21671130e+01 8.39165328e+01 2.76092276e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 176.5348829250371 2^p V(r_1,...,r_N) = 176.534882925037 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 -3.71531134e+01 -6.78930092e+01 -6.44508016e+01 | -3.71531134e+01 -6.78930092e+01 -6.44508016e+01 1 3.56135747e+01 6.77845506e+01 -5.37111902e+01 | 3.56135747e+01 6.77845506e+01 -5.37111902e+01 2 6.24037837e+01 -1.00111082e+02 6.64007843e+01 | 6.24037837e+01 -1.00111082e+02 6.64007843e+01 3 -6.08642450e+01 1.00219541e+02 5.17612075e+01 | -6.08642450e+01 1.00219541e+02 5.17612075e+01 4 -3.71531134e+01 -6.78930092e+01 -6.44508016e+01 | -3.71531134e+01 -6.78930092e+01 -6.44508016e+01 5 3.56135747e+01 6.77845506e+01 -5.37111902e+01 | 3.56135747e+01 6.77845506e+01 -5.37111902e+01 6 6.24037837e+01 -1.00111082e+02 6.64007843e+01 | 6.24037837e+01 -1.00111082e+02 6.64007843e+01 7 -6.08642450e+01 1.00219541e+02 5.17612075e+01 | -6.08642450e+01 1.00219541e+02 5.17612075e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 328.14021212270154 2^p V(r_1,...,r_N) = 328.1402121227019 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 -6.74280079e+01 -2.11316138e+00 9.63987194e+00 | -6.74280079e+01 -2.11316138e+00 9.63987194e+00 1 6.18289492e+01 2.10301953e+01 1.04535259e+01 | 6.18289492e+01 2.10301953e+01 1.04535259e+01 2 7.54847951e+01 7.38944496e+00 -1.28918730e+01 | 7.54847951e+01 7.38944496e+00 -1.28918730e+01 3 -6.98857364e+01 -2.63064789e+01 -7.20152485e+00 | -6.98857364e+01 -2.63064789e+01 -7.20152485e+00 4 -6.74280079e+01 -2.11316138e+00 9.63987194e+00 | -6.74280079e+01 -2.11316138e+00 9.63987194e+00 5 6.18289492e+01 2.10301953e+01 1.04535259e+01 | 6.18289492e+01 2.10301953e+01 1.04535259e+01 6 7.54847951e+01 7.38944496e+00 -1.28918730e+01 | 7.54847951e+01 7.38944496e+00 -1.28918730e+01 7 -6.98857364e+01 -2.63064789e+01 -7.20152485e+00 | -6.98857364e+01 -2.63064789e+01 -7.20152485e+00 8 -6.74280079e+01 -2.11316138e+00 9.63987194e+00 | -6.74280079e+01 -2.11316138e+00 9.63987194e+00 9 6.18289492e+01 2.10301953e+01 1.04535259e+01 | 6.18289492e+01 2.10301953e+01 1.04535259e+01 10 7.54847951e+01 7.38944496e+00 -1.28918730e+01 | 7.54847951e+01 7.38944496e+00 -1.28918730e+01 11 -6.98857364e+01 -2.63064789e+01 -7.20152485e+00 | -6.98857364e+01 -2.63064789e+01 -7.20152485e+00 12 -6.74280079e+01 -2.11316138e+00 9.63987194e+00 | -6.74280079e+01 -2.11316138e+00 9.63987194e+00 13 6.18289492e+01 2.10301953e+01 1.04535259e+01 | 6.18289492e+01 2.10301953e+01 1.04535259e+01 14 7.54847951e+01 7.38944496e+00 -1.28918730e+01 | 7.54847951e+01 7.38944496e+00 -1.28918730e+01 15 -6.98857364e+01 -2.63064789e+01 -7.20152485e+00 | -6.98857364e+01 -2.63064789e+01 -7.20152485e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 137.09838348600496 2^p V(r_1,...,r_N) = 137.0983834860049 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 -4.79047574e+01 -1.06620562e+01 -4.75739759e+01 | -4.79047574e+01 -1.06620562e+01 -4.75739759e+01 1 5.62263605e+01 3.02094664e+01 -6.45964430e+01 | 5.62263605e+01 3.02094664e+01 -6.45964430e+01 2 6.57401394e+01 -5.78541536e+01 6.58196639e+01 | 6.57401394e+01 -5.78541536e+01 6.58196639e+01 3 -7.40617424e+01 3.83067434e+01 4.63507549e+01 | -7.40617424e+01 3.83067434e+01 4.63507549e+01 4 -4.79047574e+01 -1.06620562e+01 -4.75739759e+01 | -4.79047574e+01 -1.06620562e+01 -4.75739759e+01 5 5.62263605e+01 3.02094664e+01 -6.45964430e+01 | 5.62263605e+01 3.02094664e+01 -6.45964430e+01 6 6.57401394e+01 -5.78541536e+01 6.58196639e+01 | 6.57401394e+01 -5.78541536e+01 6.58196639e+01 7 -7.40617424e+01 3.83067434e+01 4.63507549e+01 | -7.40617424e+01 3.83067434e+01 4.63507549e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 218.83590195164714 2^p V(r_1,...,r_N) = 218.83590195164732 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 -8.72841670e+01 -1.05246435e+02 7.26489340e+01 | -8.72841670e+01 -1.05246435e+02 7.26489340e+01 1 7.00514414e+01 7.87567613e+01 5.05263290e+01 | 7.00514414e+01 7.87567613e+01 5.05263290e+01 2 9.86085822e+01 -7.94771093e+01 -5.03658438e+01 | 9.86085822e+01 -7.94771093e+01 -5.03658438e+01 3 -8.13758566e+01 1.05966783e+02 -7.28094191e+01 | -8.13758566e+01 1.05966783e+02 -7.28094191e+01 4 -8.72841670e+01 -1.05246435e+02 7.26489340e+01 | -8.72841670e+01 -1.05246435e+02 7.26489340e+01 5 7.00514414e+01 7.87567613e+01 5.05263290e+01 | 7.00514414e+01 7.87567613e+01 5.05263290e+01 6 9.86085822e+01 -7.94771093e+01 -5.03658438e+01 | 9.86085822e+01 -7.94771093e+01 -5.03658438e+01 7 -8.13758566e+01 1.05966783e+02 -7.28094191e+01 | -8.13758566e+01 1.05966783e+02 -7.28094191e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr, PBC = TTT (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr-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)) = 3685.6310187605286 2^p V(r_1,...,r_N) = 3685.6310187605695 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 -1.12836245e+01 -7.29553972e+00 6.43038999e+00 | -1.12836245e+01 -7.29553972e+00 6.43038999e+00 1 1.24208663e+01 -1.64882793e+01 2.29555563e+01 | 1.24208663e+01 -1.64882793e+01 2.29555563e+01 2 5.16011831e+01 3.24711582e+01 -4.78039567e+01 | 5.16011831e+01 3.24711582e+01 -4.78039567e+01 3 -3.96581070e+01 3.35503396e+01 -3.01832990e+01 | -3.96581070e+01 3.35503396e+01 -3.01832990e+01 4 -2.38408843e+01 2.63156109e+01 -3.00112290e+01 | -2.38408843e+01 2.63156109e+01 -3.00112290e+01 5 2.59753225e+01 -1.16303116e+00 -2.10637342e+01 | 2.59753225e+01 -1.16303116e+00 -2.10637342e+01 6 3.06170123e+01 -1.84582768e+00 3.55925946e+01 | 3.06170123e+01 -1.84582768e+00 3.55925946e+01 7 -2.58671498e+01 2.63180394e+01 -3.02809495e-01 | -2.58671498e+01 2.63180394e+01 -3.02809495e-01 8 -5.25186548e+01 -4.90749545e+00 -3.14001069e+01 | -5.25186548e+01 -4.90749545e+00 -3.14001069e+01 9 -1.43594977e+01 1.18144081e+01 -5.66656297e+00 | -1.43594977e+01 1.18144081e+01 -5.66656297e+00 10 2.28440021e+01 -1.57334015e+01 4.22582256e+01 | 2.28440021e+01 -1.57334015e+01 4.22582256e+01 11 -5.07254016e+01 -3.13547419e+01 -3.36605617e+01 | -5.07254016e+01 -3.13547419e+01 -3.36605617e+01 12 2.13086583e+01 -9.94413749e+00 2.26181519e+00 | 2.13086583e+01 -9.94413749e+00 2.26181519e+00 13 2.52314364e+01 -1.33520620e+01 -2.03976020e+01 | 2.52314364e+01 -1.33520620e+01 -2.03976020e+01 14 3.24495618e+01 -7.12887392e+00 -5.58319586e+00 | 3.24495618e+01 -7.12887392e+00 -5.58319586e+00 15 7.16163022e+00 2.15990027e+01 1.71326378e+01 | 7.16163022e+00 2.15990027e+01 1.71326378e+01 16 -6.35015667e+01 -1.02698478e+01 1.98090014e+01 | -6.35015667e+01 -1.02698478e+01 1.98090014e+01 17 3.83845353e+01 2.37447453e+01 -8.71083952e+00 | 3.83845353e+01 2.37447453e+01 -8.71083952e+00 18 3.91022907e+01 6.41502520e+00 3.29873344e-01 | 3.91022907e+01 6.41502520e+00 3.29873344e-01 19 -1.60403991e+01 2.26463071e+01 2.32921294e+01 | -1.60403991e+01 2.26463071e+01 2.32921294e+01 20 -2.91719153e+00 -1.90263101e+01 1.86875447e+01 | -2.91719153e+00 -1.90263101e+01 1.86875447e+01 21 9.16415784e+00 -1.82729382e+01 -5.91755530e+00 | 9.16415784e+00 -1.82729382e+01 -5.91755530e+00 22 -1.92845959e+01 -1.16487993e+01 -4.96481679e+00 | -1.92845959e+01 -1.16487993e+01 -4.96481679e+00 23 3.25654714e+01 -1.97016752e+01 6.49289223e+00 | 3.25654714e+01 -1.97016752e+01 6.49289223e+00 24 1.10313336e+01 -1.79800005e+01 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1.24208663e+01 -1.64882793e+01 2.29555563e+01 | 1.24208663e+01 -1.64882793e+01 2.29555563e+01 226 5.16011831e+01 3.24711582e+01 -4.78039567e+01 | 5.16011831e+01 3.24711582e+01 -4.78039567e+01 227 -3.96581070e+01 3.35503396e+01 -3.01832990e+01 | -3.96581070e+01 3.35503396e+01 -3.01832990e+01 228 -2.38408843e+01 2.63156109e+01 -3.00112290e+01 | -2.38408843e+01 2.63156109e+01 -3.00112290e+01 229 2.59753225e+01 -1.16303116e+00 -2.10637342e+01 | 2.59753225e+01 -1.16303116e+00 -2.10637342e+01 230 3.06170123e+01 -1.84582768e+00 3.55925946e+01 | 3.06170123e+01 -1.84582768e+00 3.55925946e+01 231 -2.58671498e+01 2.63180394e+01 -3.02809495e-01 | -2.58671498e+01 2.63180394e+01 -3.02809495e-01 232 -5.25186548e+01 -4.90749545e+00 -3.14001069e+01 | -5.25186548e+01 -4.90749545e+00 -3.14001069e+01 233 -1.43594977e+01 1.18144081e+01 -5.66656297e+00 | -1.43594977e+01 1.18144081e+01 -5.66656297e+00 234 2.28440021e+01 -1.57334015e+01 4.22582256e+01 | 2.28440021e+01 -1.57334015e+01 4.22582256e+01 235 -5.07254016e+01 -3.13547419e+01 -3.36605617e+01 | -5.07254016e+01 -3.13547419e+01 -3.36605617e+01 236 2.13086583e+01 -9.94413749e+00 2.26181519e+00 | 2.13086583e+01 -9.94413749e+00 2.26181519e+00 237 2.52314364e+01 -1.33520620e+01 -2.03976020e+01 | 2.52314364e+01 -1.33520620e+01 -2.03976020e+01 238 3.24495618e+01 -7.12887392e+00 -5.58319586e+00 | 3.24495618e+01 -7.12887392e+00 -5.58319586e+00 239 7.16163022e+00 2.15990027e+01 1.71326378e+01 | 7.16163022e+00 2.15990027e+01 1.71326378e+01 240 -6.35015667e+01 -1.02698478e+01 1.98090014e+01 | -6.35015667e+01 -1.02698478e+01 1.98090014e+01 241 3.83845353e+01 2.37447453e+01 -8.71083952e+00 | 3.83845353e+01 2.37447453e+01 -8.71083952e+00 242 3.91022907e+01 6.41502520e+00 3.29873344e-01 | 3.91022907e+01 6.41502520e+00 3.29873344e-01 243 -1.60403991e+01 2.26463071e+01 2.32921294e+01 | -1.60403991e+01 2.26463071e+01 2.32921294e+01 244 -2.91719153e+00 -1.90263101e+01 1.86875447e+01 | -2.91719153e+00 -1.90263101e+01 1.86875447e+01 245 9.16415784e+00 -1.82729382e+01 -5.91755530e+00 | 9.16415784e+00 -1.82729382e+01 -5.91755530e+00 246 -1.92845959e+01 -1.16487993e+01 -4.96481679e+00 | -1.92845959e+01 -1.16487993e+01 -4.96481679e+00 247 3.25654714e+01 -1.97016752e+01 6.49289223e+00 | 3.25654714e+01 -1.97016752e+01 6.49289223e+00 248 1.10313336e+01 -1.79800005e+01 -3.10456476e+01 | 1.10313336e+01 -1.79800005e+01 -3.10456476e+01 249 5.49941669e+01 -3.99786512e+01 3.47178351e+01 | 5.49941669e+01 -3.99786512e+01 3.47178351e+01 250 -1.62555849e+01 4.03519256e+01 -2.30677344e+01 | -1.62555849e+01 4.03519256e+01 -2.30677344e+01 251 -1.78345293e+01 -1.47334374e+00 2.08038701e+01 | -1.78345293e+01 -1.47334374e+00 2.08038701e+01 252 -2.87586634e+01 -2.30712011e+01 2.24329184e+01 | -2.87586634e+01 -2.30712011e+01 2.24329184e+01 253 -6.42470642e+00 4.21499470e+01 -1.92828297e+01 | -6.42470642e+00 4.21499470e+01 -1.92828297e+01 254 -1.58302319e+01 -3.09351590e+01 5.82305505e+01 | -1.58302319e+01 -3.09351590e+01 5.82305505e+01 255 -9.75084001e+00 1.41948073e+01 -1.23653532e+01 | -9.75084001e+00 1.41948073e+01 -1.23653532e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr, PBC = TTF (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr-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)) = 1783.081516730551 2^p V(r_1,...,r_N) = 1783.081516730543 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 1.34423205e+01 1.53435755e+01 -2.59019022e+01 | 1.34423205e+01 1.53435755e+01 -2.59019022e+01 1 3.15685810e+01 -2.68824931e+01 -2.57502340e+01 | 3.15685810e+01 -2.68824931e+01 -2.57502340e+01 2 1.79885052e+01 2.36194702e+01 3.25556000e+00 | 1.79885052e+01 2.36194702e+01 3.25556000e+00 3 -1.52393632e+01 -2.15595198e+01 2.56430453e+01 | -1.52393632e+01 -2.15595198e+01 2.56430453e+01 4 -6.31515588e+01 -6.34996559e+01 -9.70681837e+01 | -6.31515588e+01 -6.34996559e+01 -9.70681837e+01 5 6.56946283e+01 3.60845671e+01 -6.06545693e+01 | 6.56946283e+01 3.60845671e+01 -6.06545693e+01 6 4.80793833e+01 -1.64627669e+01 5.21468430e+01 | 4.80793833e+01 -1.64627669e+01 5.21468430e+01 7 -7.58647029e+01 4.74970238e+01 8.72189966e+01 | -7.58647029e+01 4.74970238e+01 8.72189966e+01 8 -4.07908060e+01 1.35588656e+01 -4.61679020e+01 | -4.07908060e+01 1.35588656e+01 -4.61679020e+01 9 6.29328711e+00 1.79160732e+01 -6.97043782e+01 | 6.29328711e+00 1.79160732e+01 -6.97043782e+01 10 1.32198252e+01 -5.77798796e+00 3.50955051e+01 | 1.32198252e+01 -5.77798796e+00 3.50955051e+01 11 1.76768217e+01 -1.70546771e+01 4.27587873e+01 | 1.76768217e+01 -1.70546771e+01 4.27587873e+01 12 -3.09067823e+01 1.59204707e+01 -5.31072531e+01 | -3.09067823e+01 1.59204707e+01 -5.31072531e+01 13 -2.88828909e+01 -3.77255033e+01 -8.72538629e+01 | -2.88828909e+01 -3.77255033e+01 -8.72538629e+01 14 7.98747359e+01 -1.68624513e+01 3.82835967e+00 | 7.98747359e+01 -1.68624513e+01 3.82835967e+00 15 -5.25966303e+01 4.57185270e+01 -6.02120239e+01 | -5.25966303e+01 4.57185270e+01 -6.02120239e+01 16 -4.52606674e+01 4.32845971e+01 -2.03871163e+01 | -4.52606674e+01 4.32845971e+01 -2.03871163e+01 17 -5.28283689e-01 -2.33157299e+01 -1.63820202e+01 | -5.28283689e-01 -2.33157299e+01 -1.63820202e+01 18 2.00886966e+01 4.31606471e+00 2.62180816e+01 | 2.00886966e+01 4.31606471e+00 2.62180816e+01 19 3.15544564e+01 1.68779617e+01 3.46321985e+01 | 3.15544564e+01 1.68779617e+01 3.46321985e+01 20 -1.44614075e+01 1.94849848e+01 1.90935503e+01 | -1.44614075e+01 1.94849848e+01 1.90935503e+01 21 8.81687184e+00 2.10392207e+01 -1.29859869e+01 | 8.81687184e+00 2.10392207e+01 -1.29859869e+01 22 -3.35372999e+01 -3.00335524e+01 3.44618804e+01 | -3.35372999e+01 -3.00335524e+01 3.44618804e+01 23 -2.41394986e+01 -2.83361544e+01 2.92210053e+01 | -2.41394986e+01 -2.83361544e+01 2.92210053e+01 24 -2.87143077e+01 -8.91827499e+00 -5.54453025e+00 | -2.87143077e+01 -8.91827499e+00 -5.54453025e+00 25 4.56663593e+01 -3.64983579e+01 -1.30821367e+01 | 4.56663593e+01 -3.64983579e+01 -1.30821367e+01 26 -5.86522744e+00 8.15312195e-01 5.24049629e+01 | -5.86522744e+00 8.15312195e-01 5.24049629e+01 27 4.05448298e+00 5.44273665e+00 2.08547403e+01 | 4.05448298e+00 5.44273665e+00 2.08547403e+01 28 -4.08794947e+01 -6.79338670e+01 3.07336813e+01 | -4.08794947e+01 -6.79338670e+01 3.07336813e+01 29 9.04946516e+01 3.63217471e+01 2.44176290e+01 | 9.04946516e+01 3.63217471e+01 2.44176290e+01 30 2.03324805e+01 1.84355441e+01 1.76790341e+01 | 2.03324805e+01 1.84355441e+01 1.76790341e+01 31 -1.40271661e+01 1.91842498e+01 5.45382391e+01 | -1.40271661e+01 1.91842498e+01 5.45382391e+01 32 1.34423205e+01 1.53435755e+01 -2.59019022e+01 | 1.34423205e+01 1.53435755e+01 -2.59019022e+01 33 3.15685810e+01 -2.68824931e+01 -2.57502340e+01 | 3.15685810e+01 -2.68824931e+01 -2.57502340e+01 34 1.79885052e+01 2.36194702e+01 3.25556000e+00 | 1.79885052e+01 2.36194702e+01 3.25556000e+00 35 -1.52393632e+01 -2.15595198e+01 2.56430453e+01 | -1.52393632e+01 -2.15595198e+01 2.56430453e+01 36 -6.31515588e+01 -6.34996559e+01 -9.70681837e+01 | -6.31515588e+01 -6.34996559e+01 -9.70681837e+01 37 6.56946283e+01 3.60845671e+01 -6.06545693e+01 | 6.56946283e+01 3.60845671e+01 -6.06545693e+01 38 4.80793833e+01 -1.64627669e+01 5.21468430e+01 | 4.80793833e+01 -1.64627669e+01 5.21468430e+01 39 -7.58647029e+01 4.74970238e+01 8.72189966e+01 | -7.58647029e+01 4.74970238e+01 8.72189966e+01 40 -4.07908060e+01 1.35588656e+01 -4.61679020e+01 | -4.07908060e+01 1.35588656e+01 -4.61679020e+01 41 6.29328711e+00 1.79160732e+01 -6.97043782e+01 | 6.29328711e+00 1.79160732e+01 -6.97043782e+01 42 1.32198252e+01 -5.77798796e+00 3.50955051e+01 | 1.32198252e+01 -5.77798796e+00 3.50955051e+01 43 1.76768217e+01 -1.70546771e+01 4.27587873e+01 | 1.76768217e+01 -1.70546771e+01 4.27587873e+01 44 -3.09067823e+01 1.59204707e+01 -5.31072531e+01 | -3.09067823e+01 1.59204707e+01 -5.31072531e+01 45 -2.88828909e+01 -3.77255033e+01 -8.72538629e+01 | -2.88828909e+01 -3.77255033e+01 -8.72538629e+01 46 7.98747359e+01 -1.68624513e+01 3.82835967e+00 | 7.98747359e+01 -1.68624513e+01 3.82835967e+00 47 -5.25966303e+01 4.57185270e+01 -6.02120239e+01 | -5.25966303e+01 4.57185270e+01 -6.02120239e+01 48 -4.52606674e+01 4.32845971e+01 -2.03871163e+01 | -4.52606674e+01 4.32845971e+01 -2.03871163e+01 49 -5.28283689e-01 -2.33157299e+01 -1.63820202e+01 | -5.28283689e-01 -2.33157299e+01 -1.63820202e+01 50 2.00886966e+01 4.31606471e+00 2.62180816e+01 | 2.00886966e+01 4.31606471e+00 2.62180816e+01 51 3.15544564e+01 1.68779617e+01 3.46321985e+01 | 3.15544564e+01 1.68779617e+01 3.46321985e+01 52 -1.44614075e+01 1.94849848e+01 1.90935503e+01 | -1.44614075e+01 1.94849848e+01 1.90935503e+01 53 8.81687184e+00 2.10392207e+01 -1.29859869e+01 | 8.81687184e+00 2.10392207e+01 -1.29859869e+01 54 -3.35372999e+01 -3.00335524e+01 3.44618804e+01 | -3.35372999e+01 -3.00335524e+01 3.44618804e+01 55 -2.41394986e+01 -2.83361544e+01 2.92210053e+01 | -2.41394986e+01 -2.83361544e+01 2.92210053e+01 56 -2.87143077e+01 -8.91827499e+00 -5.54453025e+00 | -2.87143077e+01 -8.91827499e+00 -5.54453025e+00 57 4.56663593e+01 -3.64983579e+01 -1.30821367e+01 | 4.56663593e+01 -3.64983579e+01 -1.30821367e+01 58 -5.86522744e+00 8.15312195e-01 5.24049629e+01 | -5.86522744e+00 8.15312195e-01 5.24049629e+01 59 4.05448298e+00 5.44273665e+00 2.08547403e+01 | 4.05448298e+00 5.44273665e+00 2.08547403e+01 60 -4.08794947e+01 -6.79338670e+01 3.07336813e+01 | -4.08794947e+01 -6.79338670e+01 3.07336813e+01 61 9.04946516e+01 3.63217471e+01 2.44176290e+01 | 9.04946516e+01 3.63217471e+01 2.44176290e+01 62 2.03324805e+01 1.84355441e+01 1.76790341e+01 | 2.03324805e+01 1.84355441e+01 1.76790341e+01 63 -1.40271661e+01 1.91842498e+01 5.45382391e+01 | -1.40271661e+01 1.91842498e+01 5.45382391e+01 64 1.34423205e+01 1.53435755e+01 -2.59019022e+01 | 1.34423205e+01 1.53435755e+01 -2.59019022e+01 65 3.15685810e+01 -2.68824931e+01 -2.57502340e+01 | 3.15685810e+01 -2.68824931e+01 -2.57502340e+01 66 1.79885052e+01 2.36194702e+01 3.25556000e+00 | 1.79885052e+01 2.36194702e+01 3.25556000e+00 67 -1.52393632e+01 -2.15595198e+01 2.56430453e+01 | -1.52393632e+01 -2.15595198e+01 2.56430453e+01 68 -6.31515588e+01 -6.34996559e+01 -9.70681837e+01 | -6.31515588e+01 -6.34996559e+01 -9.70681837e+01 69 6.56946283e+01 3.60845671e+01 -6.06545693e+01 | 6.56946283e+01 3.60845671e+01 -6.06545693e+01 70 4.80793833e+01 -1.64627669e+01 5.21468430e+01 | 4.80793833e+01 -1.64627669e+01 5.21468430e+01 71 -7.58647029e+01 4.74970238e+01 8.72189966e+01 | -7.58647029e+01 4.74970238e+01 8.72189966e+01 72 -4.07908060e+01 1.35588656e+01 -4.61679020e+01 | -4.07908060e+01 1.35588656e+01 -4.61679020e+01 73 6.29328711e+00 1.79160732e+01 -6.97043782e+01 | 6.29328711e+00 1.79160732e+01 -6.97043782e+01 74 1.32198252e+01 -5.77798796e+00 3.50955051e+01 | 1.32198252e+01 -5.77798796e+00 3.50955051e+01 75 1.76768217e+01 -1.70546771e+01 4.27587873e+01 | 1.76768217e+01 -1.70546771e+01 4.27587873e+01 76 -3.09067823e+01 1.59204707e+01 -5.31072531e+01 | -3.09067823e+01 1.59204707e+01 -5.31072531e+01 77 -2.88828909e+01 -3.77255033e+01 -8.72538629e+01 | -2.88828909e+01 -3.77255033e+01 -8.72538629e+01 78 7.98747359e+01 -1.68624513e+01 3.82835967e+00 | 7.98747359e+01 -1.68624513e+01 3.82835967e+00 79 -5.25966303e+01 4.57185270e+01 -6.02120239e+01 | -5.25966303e+01 4.57185270e+01 -6.02120239e+01 80 -4.52606674e+01 4.32845971e+01 -2.03871163e+01 | -4.52606674e+01 4.32845971e+01 -2.03871163e+01 81 -5.28283689e-01 -2.33157299e+01 -1.63820202e+01 | -5.28283689e-01 -2.33157299e+01 -1.63820202e+01 82 2.00886966e+01 4.31606471e+00 2.62180816e+01 | 2.00886966e+01 4.31606471e+00 2.62180816e+01 83 3.15544564e+01 1.68779617e+01 3.46321985e+01 | 3.15544564e+01 1.68779617e+01 3.46321985e+01 84 -1.44614075e+01 1.94849848e+01 1.90935503e+01 | -1.44614075e+01 1.94849848e+01 1.90935503e+01 85 8.81687184e+00 2.10392207e+01 -1.29859869e+01 | 8.81687184e+00 2.10392207e+01 -1.29859869e+01 86 -3.35372999e+01 -3.00335524e+01 3.44618804e+01 | -3.35372999e+01 -3.00335524e+01 3.44618804e+01 87 -2.41394986e+01 -2.83361544e+01 2.92210053e+01 | -2.41394986e+01 -2.83361544e+01 2.92210053e+01 88 -2.87143077e+01 -8.91827499e+00 -5.54453025e+00 | -2.87143077e+01 -8.91827499e+00 -5.54453025e+00 89 4.56663593e+01 -3.64983579e+01 -1.30821367e+01 | 4.56663593e+01 -3.64983579e+01 -1.30821367e+01 90 -5.86522744e+00 8.15312195e-01 5.24049629e+01 | -5.86522744e+00 8.15312195e-01 5.24049629e+01 91 4.05448298e+00 5.44273665e+00 2.08547403e+01 | 4.05448298e+00 5.44273665e+00 2.08547403e+01 92 -4.08794947e+01 -6.79338670e+01 3.07336813e+01 | -4.08794947e+01 -6.79338670e+01 3.07336813e+01 93 9.04946516e+01 3.63217471e+01 2.44176290e+01 | 9.04946516e+01 3.63217471e+01 2.44176290e+01 94 2.03324805e+01 1.84355441e+01 1.76790341e+01 | 2.03324805e+01 1.84355441e+01 1.76790341e+01 95 -1.40271661e+01 1.91842498e+01 5.45382391e+01 | -1.40271661e+01 1.91842498e+01 5.45382391e+01 96 1.34423205e+01 1.53435755e+01 -2.59019022e+01 | 1.34423205e+01 1.53435755e+01 -2.59019022e+01 97 3.15685810e+01 -2.68824931e+01 -2.57502340e+01 | 3.15685810e+01 -2.68824931e+01 -2.57502340e+01 98 1.79885052e+01 2.36194702e+01 3.25556000e+00 | 1.79885052e+01 2.36194702e+01 3.25556000e+00 99 -1.52393632e+01 -2.15595198e+01 2.56430453e+01 | -1.52393632e+01 -2.15595198e+01 2.56430453e+01 100 -6.31515588e+01 -6.34996559e+01 -9.70681837e+01 | -6.31515588e+01 -6.34996559e+01 -9.70681837e+01 101 6.56946283e+01 3.60845671e+01 -6.06545693e+01 | 6.56946283e+01 3.60845671e+01 -6.06545693e+01 102 4.80793833e+01 -1.64627669e+01 5.21468430e+01 | 4.80793833e+01 -1.64627669e+01 5.21468430e+01 103 -7.58647029e+01 4.74970238e+01 8.72189966e+01 | -7.58647029e+01 4.74970238e+01 8.72189966e+01 104 -4.07908060e+01 1.35588656e+01 -4.61679020e+01 | -4.07908060e+01 1.35588656e+01 -4.61679020e+01 105 6.29328711e+00 1.79160732e+01 -6.97043782e+01 | 6.29328711e+00 1.79160732e+01 -6.97043782e+01 106 1.32198252e+01 -5.77798796e+00 3.50955051e+01 | 1.32198252e+01 -5.77798796e+00 3.50955051e+01 107 1.76768217e+01 -1.70546771e+01 4.27587873e+01 | 1.76768217e+01 -1.70546771e+01 4.27587873e+01 108 -3.09067823e+01 1.59204707e+01 -5.31072531e+01 | -3.09067823e+01 1.59204707e+01 -5.31072531e+01 109 -2.88828909e+01 -3.77255033e+01 -8.72538629e+01 | -2.88828909e+01 -3.77255033e+01 -8.72538629e+01 110 7.98747359e+01 -1.68624513e+01 3.82835967e+00 | 7.98747359e+01 -1.68624513e+01 3.82835967e+00 111 -5.25966303e+01 4.57185270e+01 -6.02120239e+01 | -5.25966303e+01 4.57185270e+01 -6.02120239e+01 112 -4.52606674e+01 4.32845971e+01 -2.03871163e+01 | -4.52606674e+01 4.32845971e+01 -2.03871163e+01 113 -5.28283689e-01 -2.33157299e+01 -1.63820202e+01 | -5.28283689e-01 -2.33157299e+01 -1.63820202e+01 114 2.00886966e+01 4.31606471e+00 2.62180816e+01 | 2.00886966e+01 4.31606471e+00 2.62180816e+01 115 3.15544564e+01 1.68779617e+01 3.46321985e+01 | 3.15544564e+01 1.68779617e+01 3.46321985e+01 116 -1.44614075e+01 1.94849848e+01 1.90935503e+01 | -1.44614075e+01 1.94849848e+01 1.90935503e+01 117 8.81687184e+00 2.10392207e+01 -1.29859869e+01 | 8.81687184e+00 2.10392207e+01 -1.29859869e+01 118 -3.35372999e+01 -3.00335524e+01 3.44618804e+01 | -3.35372999e+01 -3.00335524e+01 3.44618804e+01 119 -2.41394986e+01 -2.83361544e+01 2.92210053e+01 | -2.41394986e+01 -2.83361544e+01 2.92210053e+01 120 -2.87143077e+01 -8.91827499e+00 -5.54453025e+00 | -2.87143077e+01 -8.91827499e+00 -5.54453025e+00 121 4.56663593e+01 -3.64983579e+01 -1.30821367e+01 | 4.56663593e+01 -3.64983579e+01 -1.30821367e+01 122 -5.86522744e+00 8.15312195e-01 5.24049629e+01 | -5.86522744e+00 8.15312195e-01 5.24049629e+01 123 4.05448298e+00 5.44273665e+00 2.08547403e+01 | 4.05448298e+00 5.44273665e+00 2.08547403e+01 124 -4.08794947e+01 -6.79338670e+01 3.07336813e+01 | -4.08794947e+01 -6.79338670e+01 3.07336813e+01 125 9.04946516e+01 3.63217471e+01 2.44176290e+01 | 9.04946516e+01 3.63217471e+01 2.44176290e+01 126 2.03324805e+01 1.84355441e+01 1.76790341e+01 | 2.03324805e+01 1.84355441e+01 1.76790341e+01 127 -1.40271661e+01 1.91842498e+01 5.45382391e+01 | -1.40271661e+01 1.91842498e+01 5.45382391e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr, PBC = TFT (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr-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)) = 1996.569347433741 2^p V(r_1,...,r_N) = 1996.56934743372 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 8.07058750e+00 -3.18659087e+01 1.88911305e+01 | 8.07058750e+00 -3.18659087e+01 1.88911305e+01 1 -2.92659808e+01 1.62420619e+01 5.67986759e+01 | -2.92659808e+01 1.62420619e+01 5.67986759e+01 2 1.37224840e+01 -3.81449987e+01 -3.04183957e+01 | 1.37224840e+01 -3.81449987e+01 -3.04183957e+01 3 -1.23222717e+01 2.72877176e+01 -1.96582314e+01 | -1.23222717e+01 2.72877176e+01 -1.96582314e+01 4 -2.95065503e+01 -9.17748838e+01 1.25357811e+02 | -2.95065503e+01 -9.17748838e+01 1.25357811e+02 5 3.51902457e+01 -7.52545133e+00 2.59415275e+01 | 3.51902457e+01 -7.52545133e+00 2.59415275e+01 6 4.51820285e+01 -4.25000356e+01 -5.75186516e+01 | 4.51820285e+01 -4.25000356e+01 -5.75186516e+01 7 1.90024576e+01 4.72598413e+01 -4.95956219e+01 | 1.90024576e+01 4.72598413e+01 -4.95956219e+01 8 8.30973054e+01 -1.99475035e+01 -6.00843198e+01 | 8.30973054e+01 -1.99475035e+01 -6.00843198e+01 9 -8.49649038e+00 1.13800616e+01 -9.66473841e-01 | -8.49649038e+00 1.13800616e+01 -9.66473841e-01 10 2.02099672e+01 -3.94392262e+01 -5.62576018e+01 | 2.02099672e+01 -3.94392262e+01 -5.62576018e+01 11 -8.10030557e+00 7.06839993e+01 -2.77469994e+01 | -8.10030557e+00 7.06839993e+01 -2.77469994e+01 12 -5.40502504e+01 2.05736930e+01 2.54001957e+01 | -5.40502504e+01 2.05736930e+01 2.54001957e+01 13 -7.13299587e+00 7.83101428e+01 -1.40164451e+01 | -7.13299587e+00 7.83101428e+01 -1.40164451e+01 14 -5.47906846e+01 -3.16658622e+01 8.07167136e+01 | -5.47906846e+01 -3.16658622e+01 8.07167136e+01 15 -4.97734849e+00 1.84131732e+01 -2.47895223e-02 | -4.97734849e+00 1.84131732e+01 -2.47895223e-02 16 -3.16693286e+00 -7.44326563e+01 -1.92071125e+00 | -3.16693286e+00 -7.44326563e+01 -1.92071125e+00 17 -1.91091906e+01 2.96156574e+00 -1.04869770e+01 | -1.91091906e+01 2.96156574e+00 -1.04869770e+01 18 -7.68992795e+01 -1.22746597e+02 -1.03663983e+01 | -7.68992795e+01 -1.22746597e+02 -1.03663983e+01 19 -2.03338207e+01 3.37933056e+01 1.61082838e+01 | -2.03338207e+01 3.37933056e+01 1.61082838e+01 20 -4.42830263e+01 -5.13930058e+01 6.15387931e+01 | -4.42830263e+01 -5.13930058e+01 6.15387931e+01 21 -1.98255486e+01 4.14221099e+01 1.53694172e+01 | -1.98255486e+01 4.14221099e+01 1.53694172e+01 22 6.15597231e+01 -5.41362561e+01 -5.75595753e+01 | 6.15597231e+01 -5.41362561e+01 -5.75595753e+01 23 8.82326768e+01 1.01599469e+02 -8.32651093e+01 | 8.82326768e+01 1.01599469e+02 -8.32651093e+01 24 -3.70202323e+01 -5.28672995e+01 2.26043665e+01 | -3.70202323e+01 -5.28672995e+01 2.26043665e+01 25 3.15630947e+01 8.74934544e+01 5.01028361e+01 | 3.15630947e+01 8.74934544e+01 5.01028361e+01 26 -1.35203039e+01 4.26138042e+01 1.43393286e+01 | -1.35203039e+01 4.26138042e+01 1.43393286e+01 27 2.81595471e+01 1.84112555e+01 2.57051237e+01 | 2.81595471e+01 1.84112555e+01 2.57051237e+01 28 2.66919271e+01 -1.08151010e+00 -1.88500540e+00 | 2.66919271e+01 -1.08151010e+00 -1.88500540e+00 29 -2.94912634e+01 2.91081213e+01 -1.00951912e+01 | -2.94912634e+01 2.91081213e+01 -1.00951912e+01 30 1.70072746e+01 -8.99401235e+00 -3.76925355e+01 | 1.70072746e+01 -8.99401235e+00 -3.76925355e+01 31 -5.39684335e+00 2.09614305e+01 -9.31517028e+00 | -5.39684335e+00 2.09614305e+01 -9.31517028e+00 32 8.07058750e+00 -3.18659087e+01 1.88911305e+01 | 8.07058750e+00 -3.18659087e+01 1.88911305e+01 33 -2.92659808e+01 1.62420619e+01 5.67986759e+01 | -2.92659808e+01 1.62420619e+01 5.67986759e+01 34 1.37224840e+01 -3.81449987e+01 -3.04183957e+01 | 1.37224840e+01 -3.81449987e+01 -3.04183957e+01 35 -1.23222717e+01 2.72877176e+01 -1.96582314e+01 | -1.23222717e+01 2.72877176e+01 -1.96582314e+01 36 -2.95065503e+01 -9.17748838e+01 1.25357811e+02 | -2.95065503e+01 -9.17748838e+01 1.25357811e+02 37 3.51902457e+01 -7.52545133e+00 2.59415275e+01 | 3.51902457e+01 -7.52545133e+00 2.59415275e+01 38 4.51820285e+01 -4.25000356e+01 -5.75186516e+01 | 4.51820285e+01 -4.25000356e+01 -5.75186516e+01 39 1.90024576e+01 4.72598413e+01 -4.95956219e+01 | 1.90024576e+01 4.72598413e+01 -4.95956219e+01 40 8.30973054e+01 -1.99475035e+01 -6.00843198e+01 | 8.30973054e+01 -1.99475035e+01 -6.00843198e+01 41 -8.49649038e+00 1.13800616e+01 -9.66473841e-01 | -8.49649038e+00 1.13800616e+01 -9.66473841e-01 42 2.02099672e+01 -3.94392262e+01 -5.62576018e+01 | 2.02099672e+01 -3.94392262e+01 -5.62576018e+01 43 -8.10030557e+00 7.06839993e+01 -2.77469994e+01 | -8.10030557e+00 7.06839993e+01 -2.77469994e+01 44 -5.40502504e+01 2.05736930e+01 2.54001957e+01 | -5.40502504e+01 2.05736930e+01 2.54001957e+01 45 -7.13299587e+00 7.83101428e+01 -1.40164451e+01 | -7.13299587e+00 7.83101428e+01 -1.40164451e+01 46 -5.47906846e+01 -3.16658622e+01 8.07167136e+01 | -5.47906846e+01 -3.16658622e+01 8.07167136e+01 47 -4.97734849e+00 1.84131732e+01 -2.47895223e-02 | -4.97734849e+00 1.84131732e+01 -2.47895223e-02 48 -3.16693286e+00 -7.44326563e+01 -1.92071125e+00 | -3.16693286e+00 -7.44326563e+01 -1.92071125e+00 49 -1.91091906e+01 2.96156574e+00 -1.04869770e+01 | -1.91091906e+01 2.96156574e+00 -1.04869770e+01 50 -7.68992795e+01 -1.22746597e+02 -1.03663983e+01 | -7.68992795e+01 -1.22746597e+02 -1.03663983e+01 51 -2.03338207e+01 3.37933056e+01 1.61082838e+01 | -2.03338207e+01 3.37933056e+01 1.61082838e+01 52 -4.42830263e+01 -5.13930058e+01 6.15387931e+01 | -4.42830263e+01 -5.13930058e+01 6.15387931e+01 53 -1.98255486e+01 4.14221099e+01 1.53694172e+01 | -1.98255486e+01 4.14221099e+01 1.53694172e+01 54 6.15597231e+01 -5.41362561e+01 -5.75595753e+01 | 6.15597231e+01 -5.41362561e+01 -5.75595753e+01 55 8.82326768e+01 1.01599469e+02 -8.32651093e+01 | 8.82326768e+01 1.01599469e+02 -8.32651093e+01 56 -3.70202323e+01 -5.28672995e+01 2.26043665e+01 | -3.70202323e+01 -5.28672995e+01 2.26043665e+01 57 3.15630947e+01 8.74934544e+01 5.01028361e+01 | 3.15630947e+01 8.74934544e+01 5.01028361e+01 58 -1.35203039e+01 4.26138042e+01 1.43393286e+01 | -1.35203039e+01 4.26138042e+01 1.43393286e+01 59 2.81595471e+01 1.84112555e+01 2.57051237e+01 | 2.81595471e+01 1.84112555e+01 2.57051237e+01 60 2.66919271e+01 -1.08151010e+00 -1.88500540e+00 | 2.66919271e+01 -1.08151010e+00 -1.88500540e+00 61 -2.94912634e+01 2.91081213e+01 -1.00951912e+01 | -2.94912634e+01 2.91081213e+01 -1.00951912e+01 62 1.70072746e+01 -8.99401235e+00 -3.76925355e+01 | 1.70072746e+01 -8.99401235e+00 -3.76925355e+01 63 -5.39684335e+00 2.09614305e+01 -9.31517028e+00 | -5.39684335e+00 2.09614305e+01 -9.31517028e+00 64 8.07058750e+00 -3.18659087e+01 1.88911305e+01 | 8.07058750e+00 -3.18659087e+01 1.88911305e+01 65 -2.92659808e+01 1.62420619e+01 5.67986759e+01 | -2.92659808e+01 1.62420619e+01 5.67986759e+01 66 1.37224840e+01 -3.81449987e+01 -3.04183957e+01 | 1.37224840e+01 -3.81449987e+01 -3.04183957e+01 67 -1.23222717e+01 2.72877176e+01 -1.96582314e+01 | -1.23222717e+01 2.72877176e+01 -1.96582314e+01 68 -2.95065503e+01 -9.17748838e+01 1.25357811e+02 | -2.95065503e+01 -9.17748838e+01 1.25357811e+02 69 3.51902457e+01 -7.52545133e+00 2.59415275e+01 | 3.51902457e+01 -7.52545133e+00 2.59415275e+01 70 4.51820285e+01 -4.25000356e+01 -5.75186516e+01 | 4.51820285e+01 -4.25000356e+01 -5.75186516e+01 71 1.90024576e+01 4.72598413e+01 -4.95956219e+01 | 1.90024576e+01 4.72598413e+01 -4.95956219e+01 72 8.30973054e+01 -1.99475035e+01 -6.00843198e+01 | 8.30973054e+01 -1.99475035e+01 -6.00843198e+01 73 -8.49649038e+00 1.13800616e+01 -9.66473841e-01 | -8.49649038e+00 1.13800616e+01 -9.66473841e-01 74 2.02099672e+01 -3.94392262e+01 -5.62576018e+01 | 2.02099672e+01 -3.94392262e+01 -5.62576018e+01 75 -8.10030557e+00 7.06839993e+01 -2.77469994e+01 | -8.10030557e+00 7.06839993e+01 -2.77469994e+01 76 -5.40502504e+01 2.05736930e+01 2.54001957e+01 | -5.40502504e+01 2.05736930e+01 2.54001957e+01 77 -7.13299587e+00 7.83101428e+01 -1.40164451e+01 | -7.13299587e+00 7.83101428e+01 -1.40164451e+01 78 -5.47906846e+01 -3.16658622e+01 8.07167136e+01 | -5.47906846e+01 -3.16658622e+01 8.07167136e+01 79 -4.97734849e+00 1.84131732e+01 -2.47895223e-02 | -4.97734849e+00 1.84131732e+01 -2.47895223e-02 80 -3.16693286e+00 -7.44326563e+01 -1.92071125e+00 | -3.16693286e+00 -7.44326563e+01 -1.92071125e+00 81 -1.91091906e+01 2.96156574e+00 -1.04869770e+01 | -1.91091906e+01 2.96156574e+00 -1.04869770e+01 82 -7.68992795e+01 -1.22746597e+02 -1.03663983e+01 | -7.68992795e+01 -1.22746597e+02 -1.03663983e+01 83 -2.03338207e+01 3.37933056e+01 1.61082838e+01 | -2.03338207e+01 3.37933056e+01 1.61082838e+01 84 -4.42830263e+01 -5.13930058e+01 6.15387931e+01 | -4.42830263e+01 -5.13930058e+01 6.15387931e+01 85 -1.98255486e+01 4.14221099e+01 1.53694172e+01 | -1.98255486e+01 4.14221099e+01 1.53694172e+01 86 6.15597231e+01 -5.41362561e+01 -5.75595753e+01 | 6.15597231e+01 -5.41362561e+01 -5.75595753e+01 87 8.82326768e+01 1.01599469e+02 -8.32651093e+01 | 8.82326768e+01 1.01599469e+02 -8.32651093e+01 88 -3.70202323e+01 -5.28672995e+01 2.26043665e+01 | -3.70202323e+01 -5.28672995e+01 2.26043665e+01 89 3.15630947e+01 8.74934544e+01 5.01028361e+01 | 3.15630947e+01 8.74934544e+01 5.01028361e+01 90 -1.35203039e+01 4.26138042e+01 1.43393286e+01 | -1.35203039e+01 4.26138042e+01 1.43393286e+01 91 2.81595471e+01 1.84112555e+01 2.57051237e+01 | 2.81595471e+01 1.84112555e+01 2.57051237e+01 92 2.66919271e+01 -1.08151010e+00 -1.88500540e+00 | 2.66919271e+01 -1.08151010e+00 -1.88500540e+00 93 -2.94912634e+01 2.91081213e+01 -1.00951912e+01 | -2.94912634e+01 2.91081213e+01 -1.00951912e+01 94 1.70072746e+01 -8.99401235e+00 -3.76925355e+01 | 1.70072746e+01 -8.99401235e+00 -3.76925355e+01 95 -5.39684335e+00 2.09614305e+01 -9.31517028e+00 | -5.39684335e+00 2.09614305e+01 -9.31517028e+00 96 8.07058750e+00 -3.18659087e+01 1.88911305e+01 | 8.07058750e+00 -3.18659087e+01 1.88911305e+01 97 -2.92659808e+01 1.62420619e+01 5.67986759e+01 | -2.92659808e+01 1.62420619e+01 5.67986759e+01 98 1.37224840e+01 -3.81449987e+01 -3.04183957e+01 | 1.37224840e+01 -3.81449987e+01 -3.04183957e+01 99 -1.23222717e+01 2.72877176e+01 -1.96582314e+01 | -1.23222717e+01 2.72877176e+01 -1.96582314e+01 100 -2.95065503e+01 -9.17748838e+01 1.25357811e+02 | -2.95065503e+01 -9.17748838e+01 1.25357811e+02 101 3.51902457e+01 -7.52545133e+00 2.59415275e+01 | 3.51902457e+01 -7.52545133e+00 2.59415275e+01 102 4.51820285e+01 -4.25000356e+01 -5.75186516e+01 | 4.51820285e+01 -4.25000356e+01 -5.75186516e+01 103 1.90024576e+01 4.72598413e+01 -4.95956219e+01 | 1.90024576e+01 4.72598413e+01 -4.95956219e+01 104 8.30973054e+01 -1.99475035e+01 -6.00843198e+01 | 8.30973054e+01 -1.99475035e+01 -6.00843198e+01 105 -8.49649038e+00 1.13800616e+01 -9.66473841e-01 | -8.49649038e+00 1.13800616e+01 -9.66473841e-01 106 2.02099672e+01 -3.94392262e+01 -5.62576018e+01 | 2.02099672e+01 -3.94392262e+01 -5.62576018e+01 107 -8.10030557e+00 7.06839993e+01 -2.77469994e+01 | -8.10030557e+00 7.06839993e+01 -2.77469994e+01 108 -5.40502504e+01 2.05736930e+01 2.54001957e+01 | -5.40502504e+01 2.05736930e+01 2.54001957e+01 109 -7.13299587e+00 7.83101428e+01 -1.40164451e+01 | -7.13299587e+00 7.83101428e+01 -1.40164451e+01 110 -5.47906846e+01 -3.16658622e+01 8.07167136e+01 | -5.47906846e+01 -3.16658622e+01 8.07167136e+01 111 -4.97734849e+00 1.84131732e+01 -2.47895223e-02 | -4.97734849e+00 1.84131732e+01 -2.47895223e-02 112 -3.16693286e+00 -7.44326563e+01 -1.92071125e+00 | -3.16693286e+00 -7.44326563e+01 -1.92071125e+00 113 -1.91091906e+01 2.96156574e+00 -1.04869770e+01 | -1.91091906e+01 2.96156574e+00 -1.04869770e+01 114 -7.68992795e+01 -1.22746597e+02 -1.03663983e+01 | -7.68992795e+01 -1.22746597e+02 -1.03663983e+01 115 -2.03338207e+01 3.37933056e+01 1.61082838e+01 | -2.03338207e+01 3.37933056e+01 1.61082838e+01 116 -4.42830263e+01 -5.13930058e+01 6.15387931e+01 | -4.42830263e+01 -5.13930058e+01 6.15387931e+01 117 -1.98255486e+01 4.14221099e+01 1.53694172e+01 | -1.98255486e+01 4.14221099e+01 1.53694172e+01 118 6.15597231e+01 -5.41362561e+01 -5.75595753e+01 | 6.15597231e+01 -5.41362561e+01 -5.75595753e+01 119 8.82326768e+01 1.01599469e+02 -8.32651093e+01 | 8.82326768e+01 1.01599469e+02 -8.32651093e+01 120 -3.70202323e+01 -5.28672995e+01 2.26043665e+01 | -3.70202323e+01 -5.28672995e+01 2.26043665e+01 121 3.15630947e+01 8.74934544e+01 5.01028361e+01 | 3.15630947e+01 8.74934544e+01 5.01028361e+01 122 -1.35203039e+01 4.26138042e+01 1.43393286e+01 | -1.35203039e+01 4.26138042e+01 1.43393286e+01 123 2.81595471e+01 1.84112555e+01 2.57051237e+01 | 2.81595471e+01 1.84112555e+01 2.57051237e+01 124 2.66919271e+01 -1.08151010e+00 -1.88500540e+00 | 2.66919271e+01 -1.08151010e+00 -1.88500540e+00 125 -2.94912634e+01 2.91081213e+01 -1.00951912e+01 | -2.94912634e+01 2.91081213e+01 -1.00951912e+01 126 1.70072746e+01 -8.99401235e+00 -3.76925355e+01 | 1.70072746e+01 -8.99401235e+00 -3.76925355e+01 127 -5.39684335e+00 2.09614305e+01 -9.31517028e+00 | -5.39684335e+00 2.09614305e+01 -9.31517028e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr, PBC = TFF (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr-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)) = 776.2088141578739 2^p V(r_1,...,r_N) = 776.2088141578769 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 -3.96502563e+01 -6.67499453e+01 -6.20833459e+01 | -3.96502563e+01 -6.67499453e+01 -6.20833459e+01 1 1.87356510e+01 5.03330707e+01 -7.10122960e+01 | 1.87356510e+01 5.03330707e+01 -7.10122960e+01 2 2.32929124e+01 -7.61381648e+01 4.02954520e+01 | 2.32929124e+01 -7.61381648e+01 4.02954520e+01 3 7.54151273e+01 -4.21506210e+01 1.19898456e+01 | 7.54151273e+01 -4.21506210e+01 1.19898456e+01 4 1.90151187e+01 -3.26216153e+01 -2.63221016e+01 | 1.90151187e+01 -3.26216153e+01 -2.63221016e+01 5 -4.05670526e+01 1.05181918e+00 -7.70421601e+01 | -4.05670526e+01 1.05181918e+00 -7.70421601e+01 6 -6.39789138e+01 -4.67910700e+01 -4.79325718e+01 | -6.39789138e+01 -4.67910700e+01 -4.79325718e+01 7 3.12066719e+01 5.67349320e+00 -1.44726175e+01 | 3.12066719e+01 5.67349320e+00 -1.44726175e+01 8 -1.72115290e+01 -8.54826981e+00 -9.19835396e+01 | -1.72115290e+01 -8.54826981e+00 -9.19835396e+01 9 1.21814391e+01 1.61279592e+01 -2.65957567e+01 | 1.21814391e+01 1.61279592e+01 -2.65957567e+01 10 2.32248269e+01 9.38023029e+00 1.30970647e+01 | 2.32248269e+01 9.38023029e+00 1.30970647e+01 11 -5.12442095e+00 6.61705661e+01 2.87062105e+01 | -5.12442095e+00 6.61705661e+01 2.87062105e+01 12 9.95402552e+00 4.29276589e+00 -2.38398312e+01 | 9.95402552e+00 4.29276589e+00 -2.38398312e+01 13 1.65640414e+01 1.09272359e+01 -2.21059091e+01 | 1.65640414e+01 1.09272359e+01 -2.21059091e+01 14 -1.03999417e+02 7.66757008e+01 -3.05977673e+00 | -1.03999417e+02 7.66757008e+01 -3.05977673e+00 15 -8.91303335e+00 2.34888314e+01 1.57433919e+01 | -8.91303335e+00 2.34888314e+01 1.57433919e+01 16 7.24961050e+01 -6.94597701e+01 5.65595404e+01 | 7.24961050e+01 -6.94597701e+01 5.65595404e+01 17 -3.94082894e+01 1.16028238e+01 5.48161581e+01 | -3.94082894e+01 1.16028238e+01 5.48161581e+01 18 2.29023019e+01 -2.87742541e+01 1.62747181e+01 | 2.29023019e+01 -2.87742541e+01 1.62747181e+01 19 -1.59272509e+01 2.91627934e+01 7.10712725e+00 | -1.59272509e+01 2.91627934e+01 7.10712725e+00 20 -1.33711782e+01 -4.86550788e+01 -1.58575327e+01 | -1.33711782e+01 -4.86550788e+01 -1.58575327e+01 21 -3.16527589e+01 4.32187381e+01 2.66276509e+01 | -3.16527589e+01 4.32187381e+01 2.66276509e+01 22 2.84035438e+01 -4.71645476e+01 5.35834225e+01 | 2.84035438e+01 -4.71645476e+01 5.35834225e+01 23 -1.86098783e+01 2.78714762e+01 2.32855647e+01 | -1.86098783e+01 2.78714762e+01 2.32855647e+01 24 7.40425780e+01 -2.65849937e+01 2.43028192e+01 | 7.40425780e+01 -2.65849937e+01 2.43028192e+01 25 1.39588913e+01 2.23993462e+01 1.35619899e+01 | 1.39588913e+01 2.23993462e+01 1.35619899e+01 26 1.14878150e+00 7.00047963e-01 8.66535296e+00 | 1.14878150e+00 7.00047963e-01 8.66535296e+00 27 1.14382609e+01 1.25281301e+01 2.82537356e+01 | 1.14382609e+01 1.25281301e+01 2.82537356e+01 28 2.14128311e+00 2.32756702e+01 1.74644986e+01 | 2.14128311e+00 2.32756702e+01 1.74644986e+01 29 -4.37716704e+01 6.35475336e+01 -1.58100330e-01 | -4.37716704e+01 6.35475336e+01 -1.58100330e-01 30 -6.03202889e+00 -1.01514995e+01 3.41703339e+01 | -6.03202889e+00 -1.01514995e+01 3.41703339e+01 31 -7.90388148e+00 5.36159797e+00 7.96066249e+00 | -7.90388148e+00 5.36159797e+00 7.96066249e+00 32 -3.96502563e+01 -6.67499453e+01 -6.20833459e+01 | -3.96502563e+01 -6.67499453e+01 -6.20833459e+01 33 1.87356510e+01 5.03330707e+01 -7.10122960e+01 | 1.87356510e+01 5.03330707e+01 -7.10122960e+01 34 2.32929124e+01 -7.61381648e+01 4.02954520e+01 | 2.32929124e+01 -7.61381648e+01 4.02954520e+01 35 7.54151273e+01 -4.21506210e+01 1.19898456e+01 | 7.54151273e+01 -4.21506210e+01 1.19898456e+01 36 1.90151187e+01 -3.26216153e+01 -2.63221016e+01 | 1.90151187e+01 -3.26216153e+01 -2.63221016e+01 37 -4.05670526e+01 1.05181918e+00 -7.70421601e+01 | -4.05670526e+01 1.05181918e+00 -7.70421601e+01 38 -6.39789138e+01 -4.67910700e+01 -4.79325718e+01 | -6.39789138e+01 -4.67910700e+01 -4.79325718e+01 39 3.12066719e+01 5.67349320e+00 -1.44726175e+01 | 3.12066719e+01 5.67349320e+00 -1.44726175e+01 40 -1.72115290e+01 -8.54826981e+00 -9.19835396e+01 | -1.72115290e+01 -8.54826981e+00 -9.19835396e+01 41 1.21814391e+01 1.61279592e+01 -2.65957567e+01 | 1.21814391e+01 1.61279592e+01 -2.65957567e+01 42 2.32248269e+01 9.38023029e+00 1.30970647e+01 | 2.32248269e+01 9.38023029e+00 1.30970647e+01 43 -5.12442095e+00 6.61705661e+01 2.87062105e+01 | -5.12442095e+00 6.61705661e+01 2.87062105e+01 44 9.95402552e+00 4.29276589e+00 -2.38398312e+01 | 9.95402552e+00 4.29276589e+00 -2.38398312e+01 45 1.65640414e+01 1.09272359e+01 -2.21059091e+01 | 1.65640414e+01 1.09272359e+01 -2.21059091e+01 46 -1.03999417e+02 7.66757008e+01 -3.05977673e+00 | -1.03999417e+02 7.66757008e+01 -3.05977673e+00 47 -8.91303335e+00 2.34888314e+01 1.57433919e+01 | -8.91303335e+00 2.34888314e+01 1.57433919e+01 48 7.24961050e+01 -6.94597701e+01 5.65595404e+01 | 7.24961050e+01 -6.94597701e+01 5.65595404e+01 49 -3.94082894e+01 1.16028238e+01 5.48161581e+01 | -3.94082894e+01 1.16028238e+01 5.48161581e+01 50 2.29023019e+01 -2.87742541e+01 1.62747181e+01 | 2.29023019e+01 -2.87742541e+01 1.62747181e+01 51 -1.59272509e+01 2.91627934e+01 7.10712725e+00 | -1.59272509e+01 2.91627934e+01 7.10712725e+00 52 -1.33711782e+01 -4.86550788e+01 -1.58575327e+01 | -1.33711782e+01 -4.86550788e+01 -1.58575327e+01 53 -3.16527589e+01 4.32187381e+01 2.66276509e+01 | -3.16527589e+01 4.32187381e+01 2.66276509e+01 54 2.84035438e+01 -4.71645476e+01 5.35834225e+01 | 2.84035438e+01 -4.71645476e+01 5.35834225e+01 55 -1.86098783e+01 2.78714762e+01 2.32855647e+01 | -1.86098783e+01 2.78714762e+01 2.32855647e+01 56 7.40425780e+01 -2.65849937e+01 2.43028192e+01 | 7.40425780e+01 -2.65849937e+01 2.43028192e+01 57 1.39588913e+01 2.23993462e+01 1.35619899e+01 | 1.39588913e+01 2.23993462e+01 1.35619899e+01 58 1.14878150e+00 7.00047963e-01 8.66535296e+00 | 1.14878150e+00 7.00047963e-01 8.66535296e+00 59 1.14382609e+01 1.25281301e+01 2.82537356e+01 | 1.14382609e+01 1.25281301e+01 2.82537356e+01 60 2.14128311e+00 2.32756702e+01 1.74644986e+01 | 2.14128311e+00 2.32756702e+01 1.74644986e+01 61 -4.37716704e+01 6.35475336e+01 -1.58100330e-01 | -4.37716704e+01 6.35475336e+01 -1.58100330e-01 62 -6.03202889e+00 -1.01514995e+01 3.41703339e+01 | -6.03202889e+00 -1.01514995e+01 3.41703339e+01 63 -7.90388148e+00 5.36159797e+00 7.96066249e+00 | -7.90388148e+00 5.36159797e+00 7.96066249e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr, PBC = FTT (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr-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)) = 1681.4962598216116 2^p V(r_1,...,r_N) = 1681.4962598216046 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 -2.78946408e+01 1.13883609e+01 -2.43136231e+01 | -2.78946408e+01 1.13883609e+01 -2.43136231e+01 1 -8.59904234e+00 2.30520565e+01 -2.61167524e+01 | -8.59904234e+00 2.30520565e+01 -2.61167524e+01 2 2.74452872e+01 -3.56401736e+01 2.52558372e+01 | 2.74452872e+01 -3.56401736e+01 2.52558372e+01 3 -5.44652594e+01 1.75734809e+01 -2.24140115e+01 | -5.44652594e+01 1.75734809e+01 -2.24140115e+01 4 -5.92861203e+01 -1.04263740e+01 1.02470223e+02 | -5.92861203e+01 -1.04263740e+01 1.02470223e+02 5 5.93251867e+01 -1.80041292e+01 -1.33082907e+00 | 5.93251867e+01 -1.80041292e+01 -1.33082907e+00 6 4.13347965e+01 9.31537904e+00 -3.92346096e+01 | 4.13347965e+01 9.31537904e+00 -3.92346096e+01 7 5.75478770e+01 -5.03925207e+01 2.25478309e+01 | 5.75478770e+01 -5.03925207e+01 2.25478309e+01 8 -4.31359746e+01 6.19736820e+00 2.26288168e+01 | -4.31359746e+01 6.19736820e+00 2.26288168e+01 9 -1.79901615e+00 -7.73375797e+00 -2.88794712e+01 | -1.79901615e+00 -7.73375797e+00 -2.88794712e+01 10 -3.11411733e+01 7.28106108e+01 -1.27523489e+01 | -3.11411733e+01 7.28106108e+01 -1.27523489e+01 11 -4.04139159e+01 -2.71254228e+01 1.50281739e+01 | -4.04139159e+01 -2.71254228e+01 1.50281739e+01 12 -1.64140928e+01 3.95634238e+01 -2.59191224e+01 | -1.64140928e+01 3.95634238e+01 -2.59191224e+01 13 3.81901453e+01 -9.62088808e+00 3.02692925e+01 | 3.81901453e+01 -9.62088808e+00 3.02692925e+01 14 1.44435840e+01 8.91585084e+00 -2.40808733e+00 | 1.44435840e+01 8.91585084e+00 -2.40808733e+00 15 1.85350256e+01 1.19368864e-01 2.25078764e+01 | 1.85350256e+01 1.19368864e-01 2.25078764e+01 16 -4.13023057e+01 -8.87747132e+00 2.14619733e+01 | -4.13023057e+01 -8.87747132e+00 2.14619733e+01 17 5.05927750e+01 -3.45051479e+01 3.36377306e+01 | 5.05927750e+01 -3.45051479e+01 3.36377306e+01 18 -8.55567731e+00 -2.52123931e+01 -1.30768649e+01 | -8.55567731e+00 -2.52123931e+01 -1.30768649e+01 19 -2.70642705e+01 -1.32662697e+01 1.09959161e+01 | -2.70642705e+01 -1.32662697e+01 1.09959161e+01 20 -3.80851376e+01 -1.68764922e+00 1.87410474e+01 | -3.80851376e+01 -1.68764922e+00 1.87410474e+01 21 5.78400952e+01 -7.01997449e+01 -3.82516687e+01 | 5.78400952e+01 -7.01997449e+01 -3.82516687e+01 22 1.14252296e+02 1.24305694e+01 -8.01653263e+01 | 1.14252296e+02 1.24305694e+01 -8.01653263e+01 23 -1.22572738e+01 3.64910442e+01 -1.98652830e+01 | -1.22572738e+01 3.64910442e+01 -1.98652830e+01 24 -7.67851906e+01 4.64894154e+01 9.35948737e-01 | -7.67851906e+01 4.64894154e+01 9.35948737e-01 25 2.62574224e+01 -1.37302959e+01 9.52867120e-01 | 2.62574224e+01 -1.37302959e+01 9.52867120e-01 26 1.67872631e+01 -5.89008284e+00 -1.10820519e+01 | 1.67872631e+01 -5.89008284e+00 -1.10820519e+01 27 -2.10750601e+01 1.71574154e+01 9.75060344e+00 | -2.10750601e+01 1.71574154e+01 9.75060344e+00 28 -5.89898071e+01 1.70895755e+01 -2.60000580e+01 | -5.89898071e+01 1.70895755e+01 -2.60000580e+01 29 3.84454980e+01 -1.31885554e+01 -1.12630243e+01 | 3.84454980e+01 -1.31885554e+01 -1.12630243e+01 30 6.66327796e+01 3.26019669e+00 5.17894049e+01 | 6.66327796e+01 3.26019669e+00 5.17894049e+01 31 -6.03660733e+01 2.36467602e+01 -5.90040922e+00 | -6.03660733e+01 2.36467602e+01 -5.90040922e+00 32 -2.78946408e+01 1.13883609e+01 -2.43136231e+01 | -2.78946408e+01 1.13883609e+01 -2.43136231e+01 33 -8.59904234e+00 2.30520565e+01 -2.61167524e+01 | -8.59904234e+00 2.30520565e+01 -2.61167524e+01 34 2.74452872e+01 -3.56401736e+01 2.52558372e+01 | 2.74452872e+01 -3.56401736e+01 2.52558372e+01 35 -5.44652594e+01 1.75734809e+01 -2.24140115e+01 | -5.44652594e+01 1.75734809e+01 -2.24140115e+01 36 -5.92861203e+01 -1.04263740e+01 1.02470223e+02 | -5.92861203e+01 -1.04263740e+01 1.02470223e+02 37 5.93251867e+01 -1.80041292e+01 -1.33082907e+00 | 5.93251867e+01 -1.80041292e+01 -1.33082907e+00 38 4.13347965e+01 9.31537904e+00 -3.92346096e+01 | 4.13347965e+01 9.31537904e+00 -3.92346096e+01 39 5.75478770e+01 -5.03925207e+01 2.25478309e+01 | 5.75478770e+01 -5.03925207e+01 2.25478309e+01 40 -4.31359746e+01 6.19736820e+00 2.26288168e+01 | -4.31359746e+01 6.19736820e+00 2.26288168e+01 41 -1.79901615e+00 -7.73375797e+00 -2.88794712e+01 | -1.79901615e+00 -7.73375797e+00 -2.88794712e+01 42 -3.11411733e+01 7.28106108e+01 -1.27523489e+01 | -3.11411733e+01 7.28106108e+01 -1.27523489e+01 43 -4.04139159e+01 -2.71254228e+01 1.50281739e+01 | -4.04139159e+01 -2.71254228e+01 1.50281739e+01 44 -1.64140928e+01 3.95634238e+01 -2.59191224e+01 | -1.64140928e+01 3.95634238e+01 -2.59191224e+01 45 3.81901453e+01 -9.62088808e+00 3.02692925e+01 | 3.81901453e+01 -9.62088808e+00 3.02692925e+01 46 1.44435840e+01 8.91585084e+00 -2.40808733e+00 | 1.44435840e+01 8.91585084e+00 -2.40808733e+00 47 1.85350256e+01 1.19368864e-01 2.25078764e+01 | 1.85350256e+01 1.19368864e-01 2.25078764e+01 48 -4.13023057e+01 -8.87747132e+00 2.14619733e+01 | -4.13023057e+01 -8.87747132e+00 2.14619733e+01 49 5.05927750e+01 -3.45051479e+01 3.36377306e+01 | 5.05927750e+01 -3.45051479e+01 3.36377306e+01 50 -8.55567731e+00 -2.52123931e+01 -1.30768649e+01 | -8.55567731e+00 -2.52123931e+01 -1.30768649e+01 51 -2.70642705e+01 -1.32662697e+01 1.09959161e+01 | -2.70642705e+01 -1.32662697e+01 1.09959161e+01 52 -3.80851376e+01 -1.68764922e+00 1.87410474e+01 | -3.80851376e+01 -1.68764922e+00 1.87410474e+01 53 5.78400952e+01 -7.01997449e+01 -3.82516687e+01 | 5.78400952e+01 -7.01997449e+01 -3.82516687e+01 54 1.14252296e+02 1.24305694e+01 -8.01653263e+01 | 1.14252296e+02 1.24305694e+01 -8.01653263e+01 55 -1.22572738e+01 3.64910442e+01 -1.98652830e+01 | -1.22572738e+01 3.64910442e+01 -1.98652830e+01 56 -7.67851906e+01 4.64894154e+01 9.35948737e-01 | -7.67851906e+01 4.64894154e+01 9.35948737e-01 57 2.62574224e+01 -1.37302959e+01 9.52867120e-01 | 2.62574224e+01 -1.37302959e+01 9.52867120e-01 58 1.67872631e+01 -5.89008284e+00 -1.10820519e+01 | 1.67872631e+01 -5.89008284e+00 -1.10820519e+01 59 -2.10750601e+01 1.71574154e+01 9.75060344e+00 | -2.10750601e+01 1.71574154e+01 9.75060344e+00 60 -5.89898071e+01 1.70895755e+01 -2.60000580e+01 | -5.89898071e+01 1.70895755e+01 -2.60000580e+01 61 3.84454980e+01 -1.31885554e+01 -1.12630243e+01 | 3.84454980e+01 -1.31885554e+01 -1.12630243e+01 62 6.66327796e+01 3.26019669e+00 5.17894049e+01 | 6.66327796e+01 3.26019669e+00 5.17894049e+01 63 -6.03660733e+01 2.36467602e+01 -5.90040922e+00 | -6.03660733e+01 2.36467602e+01 -5.90040922e+00 64 -2.78946408e+01 1.13883609e+01 -2.43136231e+01 | -2.78946408e+01 1.13883609e+01 -2.43136231e+01 65 -8.59904234e+00 2.30520565e+01 -2.61167524e+01 | -8.59904234e+00 2.30520565e+01 -2.61167524e+01 66 2.74452872e+01 -3.56401736e+01 2.52558372e+01 | 2.74452872e+01 -3.56401736e+01 2.52558372e+01 67 -5.44652594e+01 1.75734809e+01 -2.24140115e+01 | -5.44652594e+01 1.75734809e+01 -2.24140115e+01 68 -5.92861203e+01 -1.04263740e+01 1.02470223e+02 | -5.92861203e+01 -1.04263740e+01 1.02470223e+02 69 5.93251867e+01 -1.80041292e+01 -1.33082907e+00 | 5.93251867e+01 -1.80041292e+01 -1.33082907e+00 70 4.13347965e+01 9.31537904e+00 -3.92346096e+01 | 4.13347965e+01 9.31537904e+00 -3.92346096e+01 71 5.75478770e+01 -5.03925207e+01 2.25478309e+01 | 5.75478770e+01 -5.03925207e+01 2.25478309e+01 72 -4.31359746e+01 6.19736820e+00 2.26288168e+01 | -4.31359746e+01 6.19736820e+00 2.26288168e+01 73 -1.79901615e+00 -7.73375797e+00 -2.88794712e+01 | -1.79901615e+00 -7.73375797e+00 -2.88794712e+01 74 -3.11411733e+01 7.28106108e+01 -1.27523489e+01 | -3.11411733e+01 7.28106108e+01 -1.27523489e+01 75 -4.04139159e+01 -2.71254228e+01 1.50281739e+01 | -4.04139159e+01 -2.71254228e+01 1.50281739e+01 76 -1.64140928e+01 3.95634238e+01 -2.59191224e+01 | -1.64140928e+01 3.95634238e+01 -2.59191224e+01 77 3.81901453e+01 -9.62088808e+00 3.02692925e+01 | 3.81901453e+01 -9.62088808e+00 3.02692925e+01 78 1.44435840e+01 8.91585084e+00 -2.40808733e+00 | 1.44435840e+01 8.91585084e+00 -2.40808733e+00 79 1.85350256e+01 1.19368864e-01 2.25078764e+01 | 1.85350256e+01 1.19368864e-01 2.25078764e+01 80 -4.13023057e+01 -8.87747132e+00 2.14619733e+01 | -4.13023057e+01 -8.87747132e+00 2.14619733e+01 81 5.05927750e+01 -3.45051479e+01 3.36377306e+01 | 5.05927750e+01 -3.45051479e+01 3.36377306e+01 82 -8.55567731e+00 -2.52123931e+01 -1.30768649e+01 | -8.55567731e+00 -2.52123931e+01 -1.30768649e+01 83 -2.70642705e+01 -1.32662697e+01 1.09959161e+01 | -2.70642705e+01 -1.32662697e+01 1.09959161e+01 84 -3.80851376e+01 -1.68764922e+00 1.87410474e+01 | -3.80851376e+01 -1.68764922e+00 1.87410474e+01 85 5.78400952e+01 -7.01997449e+01 -3.82516687e+01 | 5.78400952e+01 -7.01997449e+01 -3.82516687e+01 86 1.14252296e+02 1.24305694e+01 -8.01653263e+01 | 1.14252296e+02 1.24305694e+01 -8.01653263e+01 87 -1.22572738e+01 3.64910442e+01 -1.98652830e+01 | -1.22572738e+01 3.64910442e+01 -1.98652830e+01 88 -7.67851906e+01 4.64894154e+01 9.35948737e-01 | -7.67851906e+01 4.64894154e+01 9.35948737e-01 89 2.62574224e+01 -1.37302959e+01 9.52867120e-01 | 2.62574224e+01 -1.37302959e+01 9.52867120e-01 90 1.67872631e+01 -5.89008284e+00 -1.10820519e+01 | 1.67872631e+01 -5.89008284e+00 -1.10820519e+01 91 -2.10750601e+01 1.71574154e+01 9.75060344e+00 | -2.10750601e+01 1.71574154e+01 9.75060344e+00 92 -5.89898071e+01 1.70895755e+01 -2.60000580e+01 | -5.89898071e+01 1.70895755e+01 -2.60000580e+01 93 3.84454980e+01 -1.31885554e+01 -1.12630243e+01 | 3.84454980e+01 -1.31885554e+01 -1.12630243e+01 94 6.66327796e+01 3.26019669e+00 5.17894049e+01 | 6.66327796e+01 3.26019669e+00 5.17894049e+01 95 -6.03660733e+01 2.36467602e+01 -5.90040922e+00 | -6.03660733e+01 2.36467602e+01 -5.90040922e+00 96 -2.78946408e+01 1.13883609e+01 -2.43136231e+01 | -2.78946408e+01 1.13883609e+01 -2.43136231e+01 97 -8.59904234e+00 2.30520565e+01 -2.61167524e+01 | -8.59904234e+00 2.30520565e+01 -2.61167524e+01 98 2.74452872e+01 -3.56401736e+01 2.52558372e+01 | 2.74452872e+01 -3.56401736e+01 2.52558372e+01 99 -5.44652594e+01 1.75734809e+01 -2.24140115e+01 | -5.44652594e+01 1.75734809e+01 -2.24140115e+01 100 -5.92861203e+01 -1.04263740e+01 1.02470223e+02 | -5.92861203e+01 -1.04263740e+01 1.02470223e+02 101 5.93251867e+01 -1.80041292e+01 -1.33082907e+00 | 5.93251867e+01 -1.80041292e+01 -1.33082907e+00 102 4.13347965e+01 9.31537904e+00 -3.92346096e+01 | 4.13347965e+01 9.31537904e+00 -3.92346096e+01 103 5.75478770e+01 -5.03925207e+01 2.25478309e+01 | 5.75478770e+01 -5.03925207e+01 2.25478309e+01 104 -4.31359746e+01 6.19736820e+00 2.26288168e+01 | -4.31359746e+01 6.19736820e+00 2.26288168e+01 105 -1.79901615e+00 -7.73375797e+00 -2.88794712e+01 | -1.79901615e+00 -7.73375797e+00 -2.88794712e+01 106 -3.11411733e+01 7.28106108e+01 -1.27523489e+01 | -3.11411733e+01 7.28106108e+01 -1.27523489e+01 107 -4.04139159e+01 -2.71254228e+01 1.50281739e+01 | -4.04139159e+01 -2.71254228e+01 1.50281739e+01 108 -1.64140928e+01 3.95634238e+01 -2.59191224e+01 | -1.64140928e+01 3.95634238e+01 -2.59191224e+01 109 3.81901453e+01 -9.62088808e+00 3.02692925e+01 | 3.81901453e+01 -9.62088808e+00 3.02692925e+01 110 1.44435840e+01 8.91585084e+00 -2.40808733e+00 | 1.44435840e+01 8.91585084e+00 -2.40808733e+00 111 1.85350256e+01 1.19368864e-01 2.25078764e+01 | 1.85350256e+01 1.19368864e-01 2.25078764e+01 112 -4.13023057e+01 -8.87747132e+00 2.14619733e+01 | -4.13023057e+01 -8.87747132e+00 2.14619733e+01 113 5.05927750e+01 -3.45051479e+01 3.36377306e+01 | 5.05927750e+01 -3.45051479e+01 3.36377306e+01 114 -8.55567731e+00 -2.52123931e+01 -1.30768649e+01 | -8.55567731e+00 -2.52123931e+01 -1.30768649e+01 115 -2.70642705e+01 -1.32662697e+01 1.09959161e+01 | -2.70642705e+01 -1.32662697e+01 1.09959161e+01 116 -3.80851376e+01 -1.68764922e+00 1.87410474e+01 | -3.80851376e+01 -1.68764922e+00 1.87410474e+01 117 5.78400952e+01 -7.01997449e+01 -3.82516687e+01 | 5.78400952e+01 -7.01997449e+01 -3.82516687e+01 118 1.14252296e+02 1.24305694e+01 -8.01653263e+01 | 1.14252296e+02 1.24305694e+01 -8.01653263e+01 119 -1.22572738e+01 3.64910442e+01 -1.98652830e+01 | -1.22572738e+01 3.64910442e+01 -1.98652830e+01 120 -7.67851906e+01 4.64894154e+01 9.35948737e-01 | -7.67851906e+01 4.64894154e+01 9.35948737e-01 121 2.62574224e+01 -1.37302959e+01 9.52867120e-01 | 2.62574224e+01 -1.37302959e+01 9.52867120e-01 122 1.67872631e+01 -5.89008284e+00 -1.10820519e+01 | 1.67872631e+01 -5.89008284e+00 -1.10820519e+01 123 -2.10750601e+01 1.71574154e+01 9.75060344e+00 | -2.10750601e+01 1.71574154e+01 9.75060344e+00 124 -5.89898071e+01 1.70895755e+01 -2.60000580e+01 | -5.89898071e+01 1.70895755e+01 -2.60000580e+01 125 3.84454980e+01 -1.31885554e+01 -1.12630243e+01 | 3.84454980e+01 -1.31885554e+01 -1.12630243e+01 126 6.66327796e+01 3.26019669e+00 5.17894049e+01 | 6.66327796e+01 3.26019669e+00 5.17894049e+01 127 -6.03660733e+01 2.36467602e+01 -5.90040922e+00 | -6.03660733e+01 2.36467602e+01 -5.90040922e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr, PBC = FTF (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr-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)) = 540.5757245305076 2^p V(r_1,...,r_N) = 540.575724530509 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 -2.45432737e+01 -3.20200193e+01 -3.29917551e+01 | -2.45432737e+01 -3.20200193e+01 -3.29917551e+01 1 2.50697953e+01 1.90208433e+01 -2.34104043e+01 | 2.50697953e+01 1.90208433e+01 -2.34104043e+01 2 -2.40928405e+01 -2.32082139e+01 -1.53099803e+01 | -2.40928405e+01 -2.32082139e+01 -1.53099803e+01 3 -4.44984616e+01 1.79451745e+01 4.31005200e+00 | -4.44984616e+01 1.79451745e+01 4.31005200e+00 4 -7.50633896e+00 -4.25535084e+00 -2.35670633e+01 | -7.50633896e+00 -4.25535084e+00 -2.35670633e+01 5 3.84723565e+01 -1.79322868e+01 -7.13113729e+01 | 3.84723565e+01 -1.79322868e+01 -7.13113729e+01 6 3.65540637e+01 6.95596307e+00 2.50357786e+01 | 3.65540637e+01 6.95596307e+00 2.50357786e+01 7 -3.24652529e+01 1.79323555e+01 -1.38451135e+01 | -3.24652529e+01 1.79323555e+01 -1.38451135e+01 8 -3.27013489e+01 -3.14672113e+00 -3.04633118e+01 | -3.27013489e+01 -3.14672113e+00 -3.04633118e+01 9 9.57600972e+00 2.60767689e+01 -3.49495090e+01 | 9.57600972e+00 2.60767689e+01 -3.49495090e+01 10 2.65882499e+01 -1.93511700e+01 2.46300276e+01 | 2.65882499e+01 -1.93511700e+01 2.46300276e+01 11 -5.79517757e+01 1.85582513e+01 -3.75374316e+01 | -5.79517757e+01 1.85582513e+01 -3.75374316e+01 12 -3.08212517e+01 -1.68117518e+01 -3.95941561e+01 | -3.08212517e+01 -1.68117518e+01 -3.95941561e+01 13 1.93711457e+01 -1.46315601e+01 -4.75087375e+01 | 1.93711457e+01 -1.46315601e+01 -4.75087375e+01 14 5.73177595e+01 4.42510387e+01 3.28097958e+01 | 5.73177595e+01 4.42510387e+01 3.28097958e+01 15 -2.29622224e+01 2.35014942e+01 -2.97911004e+01 | -2.29622224e+01 2.35014942e+01 -2.97911004e+01 16 -4.08820988e+01 -1.60267504e+01 9.66351491e+00 | -4.08820988e+01 -1.60267504e+01 9.66351491e+00 17 9.15281171e+00 1.89278904e+01 3.32777902e+00 | 9.15281171e+00 1.89278904e+01 3.32777902e+00 18 -1.24162340e+01 -1.21142568e+01 3.81535302e+01 | -1.24162340e+01 -1.21142568e+01 3.81535302e+01 19 -2.61215292e+01 -7.11077941e-02 2.30159087e+01 | -2.61215292e+01 -7.11077941e-02 2.30159087e+01 20 1.31896051e+01 -9.18196748e+00 1.55580293e+01 | 1.31896051e+01 -9.18196748e+00 1.55580293e+01 21 4.75598157e+01 4.56010321e-02 2.76655015e+01 | 4.75598157e+01 4.56010321e-02 2.76655015e+01 22 1.67386968e+01 -5.29979310e-01 1.71920998e+01 | 1.67386968e+01 -5.29979310e-01 1.71920998e+01 23 1.24816423e+01 1.19373105e+01 1.63358864e+01 | 1.24816423e+01 1.19373105e+01 1.63358864e+01 24 -2.47755135e+01 -1.46700484e+01 1.37949905e+01 | -2.47755135e+01 -1.46700484e+01 1.37949905e+01 25 4.14225531e+01 -1.05057064e+01 3.85842481e+01 | 4.14225531e+01 -1.05057064e+01 3.85842481e+01 26 1.20862849e+01 1.88916022e+01 5.51572274e+00 | 1.20862849e+01 1.88916022e+01 5.51572274e+00 27 -1.43983880e+01 -1.27444308e+00 2.06807600e+01 | -1.43983880e+01 -1.27444308e+00 2.06807600e+01 28 -1.78770788e+01 -1.07713824e+01 3.31900351e+01 | -1.78770788e+01 -1.07713824e+01 3.31900351e+01 29 4.38082039e+01 -9.94920191e+00 2.76008729e+01 | 4.38082039e+01 -9.94920191e+00 2.76008729e+01 30 6.86888891e+00 3.47892432e+00 6.42856074e+00 | 6.86888891e+00 3.47892432e+00 6.42856074e+00 31 -2.24427416e+00 -1.10713000e+01 1.67868418e+01 | -2.24427416e+00 -1.10713000e+01 1.67868418e+01 32 -2.45432737e+01 -3.20200193e+01 -3.29917551e+01 | -2.45432737e+01 -3.20200193e+01 -3.29917551e+01 33 2.50697953e+01 1.90208433e+01 -2.34104043e+01 | 2.50697953e+01 1.90208433e+01 -2.34104043e+01 34 -2.40928405e+01 -2.32082139e+01 -1.53099803e+01 | -2.40928405e+01 -2.32082139e+01 -1.53099803e+01 35 -4.44984616e+01 1.79451745e+01 4.31005200e+00 | -4.44984616e+01 1.79451745e+01 4.31005200e+00 36 -7.50633896e+00 -4.25535084e+00 -2.35670633e+01 | -7.50633896e+00 -4.25535084e+00 -2.35670633e+01 37 3.84723565e+01 -1.79322868e+01 -7.13113729e+01 | 3.84723565e+01 -1.79322868e+01 -7.13113729e+01 38 3.65540637e+01 6.95596307e+00 2.50357786e+01 | 3.65540637e+01 6.95596307e+00 2.50357786e+01 39 -3.24652529e+01 1.79323555e+01 -1.38451135e+01 | -3.24652529e+01 1.79323555e+01 -1.38451135e+01 40 -3.27013489e+01 -3.14672113e+00 -3.04633118e+01 | -3.27013489e+01 -3.14672113e+00 -3.04633118e+01 41 9.57600972e+00 2.60767689e+01 -3.49495090e+01 | 9.57600972e+00 2.60767689e+01 -3.49495090e+01 42 2.65882499e+01 -1.93511700e+01 2.46300276e+01 | 2.65882499e+01 -1.93511700e+01 2.46300276e+01 43 -5.79517757e+01 1.85582513e+01 -3.75374316e+01 | -5.79517757e+01 1.85582513e+01 -3.75374316e+01 44 -3.08212517e+01 -1.68117518e+01 -3.95941561e+01 | -3.08212517e+01 -1.68117518e+01 -3.95941561e+01 45 1.93711457e+01 -1.46315601e+01 -4.75087375e+01 | 1.93711457e+01 -1.46315601e+01 -4.75087375e+01 46 5.73177595e+01 4.42510387e+01 3.28097958e+01 | 5.73177595e+01 4.42510387e+01 3.28097958e+01 47 -2.29622224e+01 2.35014942e+01 -2.97911004e+01 | -2.29622224e+01 2.35014942e+01 -2.97911004e+01 48 -4.08820988e+01 -1.60267504e+01 9.66351491e+00 | -4.08820988e+01 -1.60267504e+01 9.66351491e+00 49 9.15281171e+00 1.89278904e+01 3.32777902e+00 | 9.15281171e+00 1.89278904e+01 3.32777902e+00 50 -1.24162340e+01 -1.21142568e+01 3.81535302e+01 | -1.24162340e+01 -1.21142568e+01 3.81535302e+01 51 -2.61215292e+01 -7.11077941e-02 2.30159087e+01 | -2.61215292e+01 -7.11077941e-02 2.30159087e+01 52 1.31896051e+01 -9.18196748e+00 1.55580293e+01 | 1.31896051e+01 -9.18196748e+00 1.55580293e+01 53 4.75598157e+01 4.56010321e-02 2.76655015e+01 | 4.75598157e+01 4.56010321e-02 2.76655015e+01 54 1.67386968e+01 -5.29979310e-01 1.71920998e+01 | 1.67386968e+01 -5.29979310e-01 1.71920998e+01 55 1.24816423e+01 1.19373105e+01 1.63358864e+01 | 1.24816423e+01 1.19373105e+01 1.63358864e+01 56 -2.47755135e+01 -1.46700484e+01 1.37949905e+01 | -2.47755135e+01 -1.46700484e+01 1.37949905e+01 57 4.14225531e+01 -1.05057064e+01 3.85842481e+01 | 4.14225531e+01 -1.05057064e+01 3.85842481e+01 58 1.20862849e+01 1.88916022e+01 5.51572274e+00 | 1.20862849e+01 1.88916022e+01 5.51572274e+00 59 -1.43983880e+01 -1.27444308e+00 2.06807600e+01 | -1.43983880e+01 -1.27444308e+00 2.06807600e+01 60 -1.78770788e+01 -1.07713824e+01 3.31900351e+01 | -1.78770788e+01 -1.07713824e+01 3.31900351e+01 61 4.38082039e+01 -9.94920191e+00 2.76008729e+01 | 4.38082039e+01 -9.94920191e+00 2.76008729e+01 62 6.86888891e+00 3.47892432e+00 6.42856074e+00 | 6.86888891e+00 3.47892432e+00 6.42856074e+00 63 -2.24427416e+00 -1.10713000e+01 1.67868418e+01 | -2.24427416e+00 -1.10713000e+01 1.67868418e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr, PBC = FFT (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr-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)) = 778.9386980918287 2^p V(r_1,...,r_N) = 778.9386980918244 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 -4.03446165e+01 -3.71180870e+01 -4.56066619e+01 | -4.03446165e+01 -3.71180870e+01 -4.56066619e+01 1 -1.35540607e+01 -2.20873554e+00 1.64941655e+01 | -1.35540607e+01 -2.20873554e+00 1.64941655e+01 2 6.13684389e+01 -5.72028913e+01 -6.11660264e-01 | 6.13684389e+01 -5.72028913e+01 -6.11660264e-01 3 -4.94314343e+01 5.31037694e+01 1.17829489e+01 | -4.94314343e+01 5.31037694e+01 1.17829489e+01 4 -3.99286610e+01 -6.71877911e+01 3.85868421e+01 | -3.99286610e+01 -6.71877911e+01 3.85868421e+01 5 7.92183226e+01 6.73462762e+00 1.86116265e+01 | 7.92183226e+01 6.73462762e+00 1.86116265e+01 6 1.77620506e+01 -1.66178083e+01 -3.52504837e+00 | 1.77620506e+01 -1.66178083e+01 -3.52504837e+00 7 -6.47094306e+00 1.97846885e+01 9.80001045e+00 | -6.47094306e+00 1.97846885e+01 9.80001045e+00 8 -3.69136346e+01 -2.90939647e+01 2.70729588e+01 | -3.69136346e+01 -2.90939647e+01 2.70729588e+01 9 3.77979287e+01 4.69001911e+01 -2.71925552e+01 | 3.77979287e+01 4.69001911e+01 -2.71925552e+01 10 2.96698847e+01 -4.80371556e+01 1.93591937e+01 | 2.96698847e+01 -4.80371556e+01 1.93591937e+01 11 -5.52217303e+01 4.53725670e+01 1.57486711e+01 | -5.52217303e+01 4.53725670e+01 1.57486711e+01 12 -9.93606894e+00 6.75226024e+01 1.12092222e+02 | -9.93606894e+00 6.75226024e+01 1.12092222e+02 13 2.44014867e+01 1.86455044e+01 1.28256741e+01 | 2.44014867e+01 1.86455044e+01 1.28256741e+01 14 3.78985193e+01 -6.83349269e+01 -4.77762117e+01 | 3.78985193e+01 -6.83349269e+01 -4.77762117e+01 15 -2.36202952e+01 2.64868867e+01 -1.40326114e+01 | -2.36202952e+01 2.64868867e+01 -1.40326114e+01 16 -4.61920465e+01 -4.35593528e+01 1.58519420e+01 | -4.61920465e+01 -4.35593528e+01 1.58519420e+01 17 3.62819027e+01 2.88946184e+01 -2.42864804e+01 | 3.62819027e+01 2.88946184e+01 -2.42864804e+01 18 -6.27306338e+00 -3.19484577e+01 1.23879709e+01 | -6.27306338e+00 -3.19484577e+01 1.23879709e+01 19 -7.32386895e+01 -3.28246668e+01 2.08348538e+01 | -7.32386895e+01 -3.28246668e+01 2.08348538e+01 20 1.01821342e+01 -1.68911330e+01 -3.33645271e+00 | 1.01821342e+01 -1.68911330e+01 -3.33645271e+00 21 8.95272320e+00 6.56593418e+00 -5.51408159e+00 | 8.95272320e+00 6.56593418e+00 -5.51408159e+00 22 3.41326765e+01 -3.57151208e+01 -3.58894132e+01 | 3.41326765e+01 -3.57151208e+01 -3.58894132e+01 23 -1.00543577e+01 -4.73904838e+01 -7.49221564e+01 | -1.00543577e+01 -4.73904838e+01 -7.49221564e+01 24 -5.72704947e+01 -5.66596101e+00 -2.75284924e+01 | -5.72704947e+01 -5.66596101e+00 -2.75284924e+01 25 2.77341397e+01 3.96505400e+01 4.91530234e+00 | 2.77341397e+01 3.96505400e+01 4.91530234e+00 26 3.20188015e+01 2.56554411e+01 -2.56041975e+00 | 3.20188015e+01 2.56554411e+01 -2.56041975e+00 27 -2.51336002e+01 6.18283536e+01 -1.70301092e+01 | -2.51336002e+01 6.18283536e+01 -1.70301092e+01 28 -3.06761111e+01 -3.78093446e+01 -3.36635297e+01 | -3.06761111e+01 -3.78093446e+01 -3.36635297e+01 29 3.83677343e+01 7.36794105e+01 4.10202604e+01 | 3.83677343e+01 7.36794105e+01 4.10202604e+01 30 8.63345669e+01 -9.77092679e+00 -1.97879889e+01 | 8.63345669e+01 -9.77092679e+00 -1.97879889e+01 31 -3.78615028e+01 6.65516729e+01 5.87923108e+00 | -3.78615028e+01 6.65516729e+01 5.87923108e+00 32 -4.03446165e+01 -3.71180870e+01 -4.56066619e+01 | -4.03446165e+01 -3.71180870e+01 -4.56066619e+01 33 -1.35540607e+01 -2.20873554e+00 1.64941655e+01 | -1.35540607e+01 -2.20873554e+00 1.64941655e+01 34 6.13684389e+01 -5.72028913e+01 -6.11660264e-01 | 6.13684389e+01 -5.72028913e+01 -6.11660264e-01 35 -4.94314343e+01 5.31037694e+01 1.17829489e+01 | -4.94314343e+01 5.31037694e+01 1.17829489e+01 36 -3.99286610e+01 -6.71877911e+01 3.85868421e+01 | -3.99286610e+01 -6.71877911e+01 3.85868421e+01 37 7.92183226e+01 6.73462762e+00 1.86116265e+01 | 7.92183226e+01 6.73462762e+00 1.86116265e+01 38 1.77620506e+01 -1.66178083e+01 -3.52504837e+00 | 1.77620506e+01 -1.66178083e+01 -3.52504837e+00 39 -6.47094306e+00 1.97846885e+01 9.80001045e+00 | -6.47094306e+00 1.97846885e+01 9.80001045e+00 40 -3.69136346e+01 -2.90939647e+01 2.70729588e+01 | -3.69136346e+01 -2.90939647e+01 2.70729588e+01 41 3.77979287e+01 4.69001911e+01 -2.71925552e+01 | 3.77979287e+01 4.69001911e+01 -2.71925552e+01 42 2.96698847e+01 -4.80371556e+01 1.93591937e+01 | 2.96698847e+01 -4.80371556e+01 1.93591937e+01 43 -5.52217303e+01 4.53725670e+01 1.57486711e+01 | -5.52217303e+01 4.53725670e+01 1.57486711e+01 44 -9.93606894e+00 6.75226024e+01 1.12092222e+02 | -9.93606894e+00 6.75226024e+01 1.12092222e+02 45 2.44014867e+01 1.86455044e+01 1.28256741e+01 | 2.44014867e+01 1.86455044e+01 1.28256741e+01 46 3.78985193e+01 -6.83349269e+01 -4.77762117e+01 | 3.78985193e+01 -6.83349269e+01 -4.77762117e+01 47 -2.36202952e+01 2.64868867e+01 -1.40326114e+01 | -2.36202952e+01 2.64868867e+01 -1.40326114e+01 48 -4.61920465e+01 -4.35593528e+01 1.58519420e+01 | -4.61920465e+01 -4.35593528e+01 1.58519420e+01 49 3.62819027e+01 2.88946184e+01 -2.42864804e+01 | 3.62819027e+01 2.88946184e+01 -2.42864804e+01 50 -6.27306338e+00 -3.19484577e+01 1.23879709e+01 | -6.27306338e+00 -3.19484577e+01 1.23879709e+01 51 -7.32386895e+01 -3.28246668e+01 2.08348538e+01 | -7.32386895e+01 -3.28246668e+01 2.08348538e+01 52 1.01821342e+01 -1.68911330e+01 -3.33645271e+00 | 1.01821342e+01 -1.68911330e+01 -3.33645271e+00 53 8.95272320e+00 6.56593418e+00 -5.51408159e+00 | 8.95272320e+00 6.56593418e+00 -5.51408159e+00 54 3.41326765e+01 -3.57151208e+01 -3.58894132e+01 | 3.41326765e+01 -3.57151208e+01 -3.58894132e+01 55 -1.00543577e+01 -4.73904838e+01 -7.49221564e+01 | -1.00543577e+01 -4.73904838e+01 -7.49221564e+01 56 -5.72704947e+01 -5.66596101e+00 -2.75284924e+01 | -5.72704947e+01 -5.66596101e+00 -2.75284924e+01 57 2.77341397e+01 3.96505400e+01 4.91530234e+00 | 2.77341397e+01 3.96505400e+01 4.91530234e+00 58 3.20188015e+01 2.56554411e+01 -2.56041975e+00 | 3.20188015e+01 2.56554411e+01 -2.56041975e+00 59 -2.51336002e+01 6.18283536e+01 -1.70301092e+01 | -2.51336002e+01 6.18283536e+01 -1.70301092e+01 60 -3.06761111e+01 -3.78093446e+01 -3.36635297e+01 | -3.06761111e+01 -3.78093446e+01 -3.36635297e+01 61 3.83677343e+01 7.36794105e+01 4.10202604e+01 | 3.83677343e+01 7.36794105e+01 4.10202604e+01 62 8.63345669e+01 -9.77092679e+00 -1.97879889e+01 | 8.63345669e+01 -9.77092679e+00 -1.97879889e+01 63 -3.78615028e+01 6.65516729e+01 5.87923108e+00 | -3.78615028e+01 6.65516729e+01 5.87923108e+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.