!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001 Supported species : Ag O Ta 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)) = 393.7127371011586 2^p V(r_1,...,r_N) = 393.71273710115935 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 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 | 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 1 -7.59562096e+01 4.55166305e+01 -1.33376292e+01 | -7.59562096e+01 4.55166305e+01 -1.33376292e+01 2 -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 | -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 3 3.14905824e+01 6.34938597e+01 8.88737970e+01 | 3.14905824e+01 6.34938597e+01 8.88737970e+01 4 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 | 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 5 -7.59562096e+01 4.55166305e+01 -1.33376292e+01 | -7.59562096e+01 4.55166305e+01 -1.33376292e+01 6 -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 | -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 7 3.14905824e+01 6.34938597e+01 8.88737970e+01 | 3.14905824e+01 6.34938597e+01 8.88737970e+01 8 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 | 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 9 -7.59562096e+01 4.55166305e+01 -1.33376292e+01 | -7.59562096e+01 4.55166305e+01 -1.33376292e+01 10 -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 | -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 11 3.14905824e+01 6.34938597e+01 8.88737970e+01 | 3.14905824e+01 6.34938597e+01 8.88737970e+01 12 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 | 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 13 -7.59562096e+01 4.55166305e+01 -1.33376292e+01 | -7.59562096e+01 4.55166305e+01 -1.33376292e+01 14 -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 | -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 15 3.14905824e+01 6.34938597e+01 8.88737970e+01 | 3.14905824e+01 6.34938597e+01 8.88737970e+01 16 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 | 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 17 -7.59562096e+01 4.55166305e+01 -1.33376292e+01 | -7.59562096e+01 4.55166305e+01 -1.33376292e+01 18 -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 | -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 19 3.14905824e+01 6.34938597e+01 8.88737970e+01 | 3.14905824e+01 6.34938597e+01 8.88737970e+01 20 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 | 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 21 -7.59562096e+01 4.55166305e+01 -1.33376292e+01 | -7.59562096e+01 4.55166305e+01 -1.33376292e+01 22 -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 | -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 23 3.14905824e+01 6.34938597e+01 8.88737970e+01 | 3.14905824e+01 6.34938597e+01 8.88737970e+01 24 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 | 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 25 -7.59562096e+01 4.55166305e+01 -1.33376292e+01 | -7.59562096e+01 4.55166305e+01 -1.33376292e+01 26 -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 | -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 27 3.14905824e+01 6.34938597e+01 8.88737970e+01 | 3.14905824e+01 6.34938597e+01 8.88737970e+01 28 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 | 6.14871515e+01 -1.00581184e+02 -6.96794076e+01 29 -7.59562096e+01 4.55166305e+01 -1.33376292e+01 | -7.59562096e+01 4.55166305e+01 -1.33376292e+01 30 -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 | -1.70215242e+01 -8.42930596e+00 -5.85676021e+00 31 3.14905824e+01 6.34938597e+01 8.88737970e+01 | 3.14905824e+01 6.34938597e+01 8.88737970e+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)) = 197.83392285439112 2^p V(r_1,...,r_N) = 197.83392285439106 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 -3.85694853e+01 -5.62642417e+01 -9.95493901e+01 | -3.85694853e+01 -5.62642417e+01 -9.95493901e+01 1 1.98435477e+01 2.94440771e+01 -6.74801148e+01 | 1.98435477e+01 2.94440771e+01 -6.74801148e+01 2 7.77554999e+01 -5.11366603e+01 7.12584042e+01 | 7.77554999e+01 -5.11366603e+01 7.12584042e+01 3 -5.90295622e+01 7.79568249e+01 9.57711008e+01 | -5.90295622e+01 7.79568249e+01 9.57711008e+01 4 -3.85694853e+01 -5.62642417e+01 -9.95493901e+01 | -3.85694853e+01 -5.62642417e+01 -9.95493901e+01 5 1.98435477e+01 2.94440771e+01 -6.74801148e+01 | 1.98435477e+01 2.94440771e+01 -6.74801148e+01 6 7.77554999e+01 -5.11366603e+01 7.12584042e+01 | 7.77554999e+01 -5.11366603e+01 7.12584042e+01 7 -5.90295622e+01 7.79568249e+01 9.57711008e+01 | -5.90295622e+01 7.79568249e+01 9.57711008e+01 8 -3.85694853e+01 -5.62642417e+01 -9.95493901e+01 | -3.85694853e+01 -5.62642417e+01 -9.95493901e+01 9 1.98435477e+01 2.94440771e+01 -6.74801148e+01 | 1.98435477e+01 2.94440771e+01 -6.74801148e+01 10 7.77554999e+01 -5.11366603e+01 7.12584042e+01 | 7.77554999e+01 -5.11366603e+01 7.12584042e+01 11 -5.90295622e+01 7.79568249e+01 9.57711008e+01 | -5.90295622e+01 7.79568249e+01 9.57711008e+01 12 -3.85694853e+01 -5.62642417e+01 -9.95493901e+01 | -3.85694853e+01 -5.62642417e+01 -9.95493901e+01 13 1.98435477e+01 2.94440771e+01 -6.74801148e+01 | 1.98435477e+01 2.94440771e+01 -6.74801148e+01 14 7.77554999e+01 -5.11366603e+01 7.12584042e+01 | 7.77554999e+01 -5.11366603e+01 7.12584042e+01 15 -5.90295622e+01 7.79568249e+01 9.57711008e+01 | -5.90295622e+01 7.79568249e+01 9.57711008e+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)) = 211.71326309429557 2^p V(r_1,...,r_N) = 211.71326309429563 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 -9.68739382e+01 -4.30083562e+01 1.11972735e+02 | -9.68739382e+01 -4.30083562e+01 1.11972735e+02 1 4.33791720e+01 6.82970225e+01 8.25000707e+01 | 4.33791720e+01 6.82970225e+01 8.25000707e+01 2 9.26730812e+01 -6.65517126e+01 -1.30646166e+02 | 9.26730812e+01 -6.65517126e+01 -1.30646166e+02 3 -3.91783151e+01 4.12630463e+01 -6.38266402e+01 | -3.91783151e+01 4.12630463e+01 -6.38266402e+01 4 -9.68739382e+01 -4.30083562e+01 1.11972735e+02 | -9.68739382e+01 -4.30083562e+01 1.11972735e+02 5 4.33791720e+01 6.82970225e+01 8.25000707e+01 | 4.33791720e+01 6.82970225e+01 8.25000707e+01 6 9.26730812e+01 -6.65517126e+01 -1.30646166e+02 | 9.26730812e+01 -6.65517126e+01 -1.30646166e+02 7 -3.91783151e+01 4.12630463e+01 -6.38266402e+01 | -3.91783151e+01 4.12630463e+01 -6.38266402e+01 8 -9.68739382e+01 -4.30083562e+01 1.11972735e+02 | -9.68739382e+01 -4.30083562e+01 1.11972735e+02 9 4.33791720e+01 6.82970225e+01 8.25000707e+01 | 4.33791720e+01 6.82970225e+01 8.25000707e+01 10 9.26730812e+01 -6.65517126e+01 -1.30646166e+02 | 9.26730812e+01 -6.65517126e+01 -1.30646166e+02 11 -3.91783151e+01 4.12630463e+01 -6.38266402e+01 | -3.91783151e+01 4.12630463e+01 -6.38266402e+01 12 -9.68739382e+01 -4.30083562e+01 1.11972735e+02 | -9.68739382e+01 -4.30083562e+01 1.11972735e+02 13 4.33791720e+01 6.82970225e+01 8.25000707e+01 | 4.33791720e+01 6.82970225e+01 8.25000707e+01 14 9.26730812e+01 -6.65517126e+01 -1.30646166e+02 | 9.26730812e+01 -6.65517126e+01 -1.30646166e+02 15 -3.91783151e+01 4.12630463e+01 -6.38266402e+01 | -3.91783151e+01 4.12630463e+01 -6.38266402e+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)) = 108.00710601717687 2^p V(r_1,...,r_N) = 108.00710601717687 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 6.85822023e+01 -5.99577095e+01 -8.49048442e+01 | 6.85822023e+01 -5.99577095e+01 -8.49048442e+01 1 -1.97251627e+01 1.12978448e+02 -7.61192261e+01 | -1.97251627e+01 1.12978448e+02 -7.61192261e+01 2 -3.13671646e+01 -8.56744555e+01 1.24695052e+02 | -3.13671646e+01 -8.56744555e+01 1.24695052e+02 3 -1.74898750e+01 3.26537170e+01 3.63290184e+01 | -1.74898750e+01 3.26537170e+01 3.63290184e+01 4 6.85822023e+01 -5.99577095e+01 -8.49048442e+01 | 6.85822023e+01 -5.99577095e+01 -8.49048442e+01 5 -1.97251627e+01 1.12978448e+02 -7.61192261e+01 | -1.97251627e+01 1.12978448e+02 -7.61192261e+01 6 -3.13671646e+01 -8.56744555e+01 1.24695052e+02 | -3.13671646e+01 -8.56744555e+01 1.24695052e+02 7 -1.74898750e+01 3.26537170e+01 3.63290184e+01 | -1.74898750e+01 3.26537170e+01 3.63290184e+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)) = 144.84770824056454 2^p V(r_1,...,r_N) = 144.84770824056451 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 -2.40730965e+01 2.69113198e+01 3.87555108e+00 | -2.40730965e+01 2.69113198e+01 3.87555108e+00 1 5.60471217e+01 -4.57273299e+01 6.37593524e+01 | 5.60471217e+01 -4.57273299e+01 6.37593524e+01 2 2.54849739e+01 4.57456514e+01 -5.02162113e+01 | 2.54849739e+01 4.57456514e+01 -5.02162113e+01 3 -5.74589991e+01 -2.69296413e+01 -1.74186923e+01 | -5.74589991e+01 -2.69296413e+01 -1.74186923e+01 4 -2.40730965e+01 2.69113198e+01 3.87555108e+00 | -2.40730965e+01 2.69113198e+01 3.87555108e+00 5 5.60471217e+01 -4.57273299e+01 6.37593524e+01 | 5.60471217e+01 -4.57273299e+01 6.37593524e+01 6 2.54849739e+01 4.57456514e+01 -5.02162113e+01 | 2.54849739e+01 4.57456514e+01 -5.02162113e+01 7 -5.74589991e+01 -2.69296413e+01 -1.74186923e+01 | -5.74589991e+01 -2.69296413e+01 -1.74186923e+01 8 -2.40730965e+01 2.69113198e+01 3.87555108e+00 | -2.40730965e+01 2.69113198e+01 3.87555108e+00 9 5.60471217e+01 -4.57273299e+01 6.37593524e+01 | 5.60471217e+01 -4.57273299e+01 6.37593524e+01 10 2.54849739e+01 4.57456514e+01 -5.02162113e+01 | 2.54849739e+01 4.57456514e+01 -5.02162113e+01 11 -5.74589991e+01 -2.69296413e+01 -1.74186923e+01 | -5.74589991e+01 -2.69296413e+01 -1.74186923e+01 12 -2.40730965e+01 2.69113198e+01 3.87555108e+00 | -2.40730965e+01 2.69113198e+01 3.87555108e+00 13 5.60471217e+01 -4.57273299e+01 6.37593524e+01 | 5.60471217e+01 -4.57273299e+01 6.37593524e+01 14 2.54849739e+01 4.57456514e+01 -5.02162113e+01 | 2.54849739e+01 4.57456514e+01 -5.02162113e+01 15 -5.74589991e+01 -2.69296413e+01 -1.74186923e+01 | -5.74589991e+01 -2.69296413e+01 -1.74186923e+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)) = 167.11079001110136 2^p V(r_1,...,r_N) = 167.1107900111013 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 -1.32668736e+02 9.34072117e+01 -8.73109253e+01 | -1.32668736e+02 9.34072117e+01 -8.73109253e+01 1 1.71238237e+02 -1.01072167e+02 -9.99921043e+01 | 1.71238237e+02 -1.01072167e+02 -9.99921043e+01 2 1.17514667e+02 6.43617908e+01 7.47293733e+01 | 1.17514667e+02 6.43617908e+01 7.47293733e+01 3 -1.56084168e+02 -5.66968360e+01 1.12573656e+02 | -1.56084168e+02 -5.66968360e+01 1.12573656e+02 4 -1.32668736e+02 9.34072117e+01 -8.73109253e+01 | -1.32668736e+02 9.34072117e+01 -8.73109253e+01 5 1.71238237e+02 -1.01072167e+02 -9.99921043e+01 | 1.71238237e+02 -1.01072167e+02 -9.99921043e+01 6 1.17514667e+02 6.43617908e+01 7.47293733e+01 | 1.17514667e+02 6.43617908e+01 7.47293733e+01 7 -1.56084168e+02 -5.66968360e+01 1.12573656e+02 | -1.56084168e+02 -5.66968360e+01 1.12573656e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 32.81028479108601 2^p V(r_1,...,r_N) = 32.810284791086026 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 -4.11053684e+01 -4.59619309e+01 -2.30212554e+01 | -4.11053684e+01 -4.59619309e+01 -2.30212554e+01 1 4.27704129e+01 5.38829322e+01 -3.48142024e+01 | 4.27704129e+01 5.38829322e+01 -3.48142024e+01 2 1.71325575e+01 -3.41748164e+01 2.76469570e+01 | 1.71325575e+01 -3.41748164e+01 2.76469570e+01 3 -1.87976021e+01 2.62538150e+01 3.01885008e+01 | -1.87976021e+01 2.62538150e+01 3.01885008e+01 4 -4.11053684e+01 -4.59619309e+01 -2.30212554e+01 | -4.11053684e+01 -4.59619309e+01 -2.30212554e+01 5 4.27704129e+01 5.38829322e+01 -3.48142024e+01 | 4.27704129e+01 5.38829322e+01 -3.48142024e+01 6 1.71325575e+01 -3.41748164e+01 2.76469570e+01 | 1.71325575e+01 -3.41748164e+01 2.76469570e+01 7 -1.87976021e+01 2.62538150e+01 3.01885008e+01 | -1.87976021e+01 2.62538150e+01 3.01885008e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = -32.91325411495351 2^p V(r_1,...,r_N) = -32.91325411495356 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 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 1 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 2 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 3 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 4 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 5 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 6 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 7 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 8 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 9 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 10 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 11 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 12 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 13 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 14 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 15 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 16 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 17 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 18 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 19 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 20 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 21 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 22 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 23 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 24 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 25 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 26 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 27 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 28 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 | 2.78268784e+00 -2.43050452e+00 -1.49475336e+00 29 -1.42557328e+00 3.38561890e-01 4.23655827e-01 | -1.42557328e+00 3.38561890e-01 4.23655827e-01 30 -1.31598155e+00 -1.38568013e+00 3.21658570e+00 | -1.31598155e+00 -1.38568013e+00 3.21658570e+00 31 -4.11330011e-02 3.47762275e+00 -2.14548816e+00 | -4.11330011e-02 3.47762275e+00 -2.14548816e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = -15.910099430608227 2^p V(r_1,...,r_N) = -15.91009943060821 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 -1.58881682e+00 -9.90601573e-01 1.00672406e+00 | -1.58881682e+00 -9.90601573e-01 1.00672406e+00 1 2.18948618e+00 -1.20724100e+00 2.99599823e-01 | 2.18948618e+00 -1.20724100e+00 2.99599823e-01 2 -1.51235855e+00 2.65239500e+00 -1.25533188e+00 | -1.51235855e+00 2.65239500e+00 -1.25533188e+00 3 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 | 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 4 -1.58881682e+00 -9.90601573e-01 1.00672406e+00 | -1.58881682e+00 -9.90601573e-01 1.00672406e+00 5 2.18948618e+00 -1.20724100e+00 2.99599823e-01 | 2.18948618e+00 -1.20724100e+00 2.99599823e-01 6 -1.51235855e+00 2.65239500e+00 -1.25533188e+00 | -1.51235855e+00 2.65239500e+00 -1.25533188e+00 7 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 | 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 8 -1.58881682e+00 -9.90601573e-01 1.00672406e+00 | -1.58881682e+00 -9.90601573e-01 1.00672406e+00 9 2.18948618e+00 -1.20724100e+00 2.99599823e-01 | 2.18948618e+00 -1.20724100e+00 2.99599823e-01 10 -1.51235855e+00 2.65239500e+00 -1.25533188e+00 | -1.51235855e+00 2.65239500e+00 -1.25533188e+00 11 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 | 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 12 -1.58881682e+00 -9.90601573e-01 1.00672406e+00 | -1.58881682e+00 -9.90601573e-01 1.00672406e+00 13 2.18948618e+00 -1.20724100e+00 2.99599823e-01 | 2.18948618e+00 -1.20724100e+00 2.99599823e-01 14 -1.51235855e+00 2.65239500e+00 -1.25533188e+00 | -1.51235855e+00 2.65239500e+00 -1.25533188e+00 15 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 | 9.11689189e-01 -4.54552420e-01 -5.09920074e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = -18.233657955973523 2^p V(r_1,...,r_N) = -18.233657955973513 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 7.82484750e-01 -1.19827398e+00 1.21849690e+00 | 7.82484750e-01 -1.19827398e+00 1.21849690e+00 1 -2.51292332e-01 -1.29910784e+00 2.45380459e+00 | -2.51292332e-01 -1.29910784e+00 2.45380459e+00 2 1.99656504e+00 1.08965666e+00 -3.47790383e+00 | 1.99656504e+00 1.08965666e+00 -3.47790383e+00 3 -2.52775745e+00 1.40772516e+00 -1.94397657e-01 | -2.52775745e+00 1.40772516e+00 -1.94397657e-01 4 7.82484750e-01 -1.19827398e+00 1.21849690e+00 | 7.82484750e-01 -1.19827398e+00 1.21849690e+00 5 -2.51292332e-01 -1.29910784e+00 2.45380459e+00 | -2.51292332e-01 -1.29910784e+00 2.45380459e+00 6 1.99656504e+00 1.08965666e+00 -3.47790383e+00 | 1.99656504e+00 1.08965666e+00 -3.47790383e+00 7 -2.52775745e+00 1.40772516e+00 -1.94397657e-01 | -2.52775745e+00 1.40772516e+00 -1.94397657e-01 8 7.82484750e-01 -1.19827398e+00 1.21849690e+00 | 7.82484750e-01 -1.19827398e+00 1.21849690e+00 9 -2.51292332e-01 -1.29910784e+00 2.45380459e+00 | -2.51292332e-01 -1.29910784e+00 2.45380459e+00 10 1.99656504e+00 1.08965666e+00 -3.47790383e+00 | 1.99656504e+00 1.08965666e+00 -3.47790383e+00 11 -2.52775745e+00 1.40772516e+00 -1.94397657e-01 | -2.52775745e+00 1.40772516e+00 -1.94397657e-01 12 7.82484750e-01 -1.19827398e+00 1.21849690e+00 | 7.82484750e-01 -1.19827398e+00 1.21849690e+00 13 -2.51292332e-01 -1.29910784e+00 2.45380459e+00 | -2.51292332e-01 -1.29910784e+00 2.45380459e+00 14 1.99656504e+00 1.08965666e+00 -3.47790383e+00 | 1.99656504e+00 1.08965666e+00 -3.47790383e+00 15 -2.52775745e+00 1.40772516e+00 -1.94397657e-01 | -2.52775745e+00 1.40772516e+00 -1.94397657e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = -9.680556676906443 2^p V(r_1,...,r_N) = -9.680556676906443 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 -7.46586208e-01 1.30705960e+00 8.91568977e-01 | -7.46586208e-01 1.30705960e+00 8.91568977e-01 1 -7.01211063e-01 -1.24312782e+00 -9.88645815e-02 | -7.01211063e-01 -1.24312782e+00 -9.88645815e-02 2 1.28840539e+00 6.37030628e-01 -1.37777008e+00 | 1.28840539e+00 6.37030628e-01 -1.37777008e+00 3 1.59391882e-01 -7.00962410e-01 5.85065682e-01 | 1.59391882e-01 -7.00962410e-01 5.85065682e-01 4 -7.46586208e-01 1.30705960e+00 8.91568977e-01 | -7.46586208e-01 1.30705960e+00 8.91568977e-01 5 -7.01211063e-01 -1.24312782e+00 -9.88645815e-02 | -7.01211063e-01 -1.24312782e+00 -9.88645815e-02 6 1.28840539e+00 6.37030628e-01 -1.37777008e+00 | 1.28840539e+00 6.37030628e-01 -1.37777008e+00 7 1.59391882e-01 -7.00962410e-01 5.85065682e-01 | 1.59391882e-01 -7.00962410e-01 5.85065682e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = -18.587090004413888 2^p V(r_1,...,r_N) = -18.587090004413866 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 1.39103592e+00 5.55635924e-01 -4.05952669e-01 | 1.39103592e+00 5.55635924e-01 -4.05952669e-01 1 -1.05123863e+00 1.16094658e+00 -7.73305369e-01 | -1.05123863e+00 1.16094658e+00 -7.73305369e-01 2 -1.19399668e+00 -8.93185012e-01 1.05193572e+00 | -1.19399668e+00 -8.93185012e-01 1.05193572e+00 3 8.54199390e-01 -8.23397489e-01 1.27322317e-01 | 8.54199390e-01 -8.23397489e-01 1.27322317e-01 4 1.39103592e+00 5.55635924e-01 -4.05952669e-01 | 1.39103592e+00 5.55635924e-01 -4.05952669e-01 5 -1.05123863e+00 1.16094658e+00 -7.73305369e-01 | -1.05123863e+00 1.16094658e+00 -7.73305369e-01 6 -1.19399668e+00 -8.93185012e-01 1.05193572e+00 | -1.19399668e+00 -8.93185012e-01 1.05193572e+00 7 8.54199390e-01 -8.23397489e-01 1.27322317e-01 | 8.54199390e-01 -8.23397489e-01 1.27322317e-01 8 1.39103592e+00 5.55635924e-01 -4.05952669e-01 | 1.39103592e+00 5.55635924e-01 -4.05952669e-01 9 -1.05123863e+00 1.16094658e+00 -7.73305369e-01 | -1.05123863e+00 1.16094658e+00 -7.73305369e-01 10 -1.19399668e+00 -8.93185012e-01 1.05193572e+00 | -1.19399668e+00 -8.93185012e-01 1.05193572e+00 11 8.54199390e-01 -8.23397489e-01 1.27322317e-01 | 8.54199390e-01 -8.23397489e-01 1.27322317e-01 12 1.39103592e+00 5.55635924e-01 -4.05952669e-01 | 1.39103592e+00 5.55635924e-01 -4.05952669e-01 13 -1.05123863e+00 1.16094658e+00 -7.73305369e-01 | -1.05123863e+00 1.16094658e+00 -7.73305369e-01 14 -1.19399668e+00 -8.93185012e-01 1.05193572e+00 | -1.19399668e+00 -8.93185012e-01 1.05193572e+00 15 8.54199390e-01 -8.23397489e-01 1.27322317e-01 | 8.54199390e-01 -8.23397489e-01 1.27322317e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = -9.08295656040968 2^p V(r_1,...,r_N) = -9.082956560409677 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 2.28234484e+00 -1.81222248e+00 -2.90082857e-01 | 2.28234484e+00 -1.81222248e+00 -2.90082857e-01 1 -3.13903895e+00 1.47368614e+00 1.72181755e+00 | -3.13903895e+00 1.47368614e+00 1.72181755e+00 2 -1.72884476e+00 8.98115964e-01 -9.00923999e-01 | -1.72884476e+00 8.98115964e-01 -9.00923999e-01 3 2.58553886e+00 -5.59579624e-01 -5.30810689e-01 | 2.58553886e+00 -5.59579624e-01 -5.30810689e-01 4 2.28234484e+00 -1.81222248e+00 -2.90082857e-01 | 2.28234484e+00 -1.81222248e+00 -2.90082857e-01 5 -3.13903895e+00 1.47368614e+00 1.72181755e+00 | -3.13903895e+00 1.47368614e+00 1.72181755e+00 6 -1.72884476e+00 8.98115964e-01 -9.00923999e-01 | -1.72884476e+00 8.98115964e-01 -9.00923999e-01 7 2.58553886e+00 -5.59579624e-01 -5.30810689e-01 | 2.58553886e+00 -5.59579624e-01 -5.30810689e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = -9.324983808909751 2^p V(r_1,...,r_N) = -9.32498380890975 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 2.64028612e-02 3.16038438e+00 -2.32294775e+00 | 2.64028612e-02 3.16038438e+00 -2.32294775e+00 1 -1.82988793e+00 -3.47714240e+00 -1.11831238e+00 | -1.82988793e+00 -3.47714240e+00 -1.11831238e+00 2 9.46054364e-01 2.61775399e+00 1.41366434e+00 | 9.46054364e-01 2.61775399e+00 1.41366434e+00 3 8.57430709e-01 -2.30099597e+00 2.02759579e+00 | 8.57430709e-01 -2.30099597e+00 2.02759579e+00 4 2.64028612e-02 3.16038438e+00 -2.32294775e+00 | 2.64028612e-02 3.16038438e+00 -2.32294775e+00 5 -1.82988793e+00 -3.47714240e+00 -1.11831238e+00 | -1.82988793e+00 -3.47714240e+00 -1.11831238e+00 6 9.46054364e-01 2.61775399e+00 1.41366434e+00 | 9.46054364e-01 2.61775399e+00 1.41366434e+00 7 8.57430709e-01 -2.30099597e+00 2.02759579e+00 | 8.57430709e-01 -2.30099597e+00 2.02759579e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 585.7983426772096 2^p V(r_1,...,r_N) = 585.7983426772091 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 1.32217331e+01 1.05774614e+02 1.19901279e+02 | 1.32217331e+01 1.05774614e+02 1.19901279e+02 1 4.15923298e+01 -6.95250343e+00 5.02647722e+01 | 4.15923298e+01 -6.95250343e+00 5.02647722e+01 2 -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 | -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 3 -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 | -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 4 1.32217331e+01 1.05774614e+02 1.19901279e+02 | 1.32217331e+01 1.05774614e+02 1.19901279e+02 5 4.15923298e+01 -6.95250343e+00 5.02647722e+01 | 4.15923298e+01 -6.95250343e+00 5.02647722e+01 6 -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 | -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 7 -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 | -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 8 1.32217331e+01 1.05774614e+02 1.19901279e+02 | 1.32217331e+01 1.05774614e+02 1.19901279e+02 9 4.15923298e+01 -6.95250343e+00 5.02647722e+01 | 4.15923298e+01 -6.95250343e+00 5.02647722e+01 10 -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 | -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 11 -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 | -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 12 1.32217331e+01 1.05774614e+02 1.19901279e+02 | 1.32217331e+01 1.05774614e+02 1.19901279e+02 13 4.15923298e+01 -6.95250343e+00 5.02647722e+01 | 4.15923298e+01 -6.95250343e+00 5.02647722e+01 14 -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 | -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 15 -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 | -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 16 1.32217331e+01 1.05774614e+02 1.19901279e+02 | 1.32217331e+01 1.05774614e+02 1.19901279e+02 17 4.15923298e+01 -6.95250343e+00 5.02647722e+01 | 4.15923298e+01 -6.95250343e+00 5.02647722e+01 18 -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 | -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 19 -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 | -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 20 1.32217331e+01 1.05774614e+02 1.19901279e+02 | 1.32217331e+01 1.05774614e+02 1.19901279e+02 21 4.15923298e+01 -6.95250343e+00 5.02647722e+01 | 4.15923298e+01 -6.95250343e+00 5.02647722e+01 22 -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 | -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 23 -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 | -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 24 1.32217331e+01 1.05774614e+02 1.19901279e+02 | 1.32217331e+01 1.05774614e+02 1.19901279e+02 25 4.15923298e+01 -6.95250343e+00 5.02647722e+01 | 4.15923298e+01 -6.95250343e+00 5.02647722e+01 26 -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 | -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 27 -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 | -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 28 1.32217331e+01 1.05774614e+02 1.19901279e+02 | 1.32217331e+01 1.05774614e+02 1.19901279e+02 29 4.15923298e+01 -6.95250343e+00 5.02647722e+01 | 4.15923298e+01 -6.95250343e+00 5.02647722e+01 30 -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 | -1.81305038e+01 -3.19936223e+00 -1.11305444e+02 31 -3.66835591e+01 -9.56227483e+01 -5.88606074e+01 | -3.66835591e+01 -9.56227483e+01 -5.88606074e+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)) = 141.85827190200285 2^p V(r_1,...,r_N) = 141.85827190200297 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 -1.42441495e+00 5.86741686e+00 -8.64098845e+01 | -1.42441495e+00 5.86741686e+00 -8.64098845e+01 1 -5.14237342e+01 -6.71152695e+01 3.45826911e+00 | -5.14237342e+01 -6.71152695e+01 3.45826911e+00 2 1.18296127e+01 -2.39317367e+01 5.60081620e+01 | 1.18296127e+01 -2.39317367e+01 5.60081620e+01 3 4.10185364e+01 8.51795893e+01 2.69434535e+01 | 4.10185364e+01 8.51795893e+01 2.69434535e+01 4 -1.42441495e+00 5.86741686e+00 -8.64098845e+01 | -1.42441495e+00 5.86741686e+00 -8.64098845e+01 5 -5.14237342e+01 -6.71152695e+01 3.45826911e+00 | -5.14237342e+01 -6.71152695e+01 3.45826911e+00 6 1.18296127e+01 -2.39317367e+01 5.60081620e+01 | 1.18296127e+01 -2.39317367e+01 5.60081620e+01 7 4.10185364e+01 8.51795893e+01 2.69434535e+01 | 4.10185364e+01 8.51795893e+01 2.69434535e+01 8 -1.42441495e+00 5.86741686e+00 -8.64098845e+01 | -1.42441495e+00 5.86741686e+00 -8.64098845e+01 9 -5.14237342e+01 -6.71152695e+01 3.45826911e+00 | -5.14237342e+01 -6.71152695e+01 3.45826911e+00 10 1.18296127e+01 -2.39317367e+01 5.60081620e+01 | 1.18296127e+01 -2.39317367e+01 5.60081620e+01 11 4.10185364e+01 8.51795893e+01 2.69434535e+01 | 4.10185364e+01 8.51795893e+01 2.69434535e+01 12 -1.42441495e+00 5.86741686e+00 -8.64098845e+01 | -1.42441495e+00 5.86741686e+00 -8.64098845e+01 13 -5.14237342e+01 -6.71152695e+01 3.45826911e+00 | -5.14237342e+01 -6.71152695e+01 3.45826911e+00 14 1.18296127e+01 -2.39317367e+01 5.60081620e+01 | 1.18296127e+01 -2.39317367e+01 5.60081620e+01 15 4.10185364e+01 8.51795893e+01 2.69434535e+01 | 4.10185364e+01 8.51795893e+01 2.69434535e+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)) = 207.91656223427157 2^p V(r_1,...,r_N) = 207.91656223427154 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 -2.55304676e+01 -2.12415921e+01 -1.11974085e+01 | -2.55304676e+01 -2.12415921e+01 -1.11974085e+01 1 4.93997213e+01 2.29239801e+01 8.04525495e+01 | 4.93997213e+01 2.29239801e+01 8.04525495e+01 2 4.58946370e+01 -4.69923672e+01 -4.04469787e+01 | 4.58946370e+01 -4.69923672e+01 -4.04469787e+01 3 -6.97638906e+01 4.53099792e+01 -2.88081623e+01 | -6.97638906e+01 4.53099792e+01 -2.88081623e+01 4 -2.55304676e+01 -2.12415921e+01 -1.11974085e+01 | -2.55304676e+01 -2.12415921e+01 -1.11974085e+01 5 4.93997213e+01 2.29239801e+01 8.04525495e+01 | 4.93997213e+01 2.29239801e+01 8.04525495e+01 6 4.58946370e+01 -4.69923672e+01 -4.04469787e+01 | 4.58946370e+01 -4.69923672e+01 -4.04469787e+01 7 -6.97638906e+01 4.53099792e+01 -2.88081623e+01 | -6.97638906e+01 4.53099792e+01 -2.88081623e+01 8 -2.55304676e+01 -2.12415921e+01 -1.11974085e+01 | -2.55304676e+01 -2.12415921e+01 -1.11974085e+01 9 4.93997213e+01 2.29239801e+01 8.04525495e+01 | 4.93997213e+01 2.29239801e+01 8.04525495e+01 10 4.58946370e+01 -4.69923672e+01 -4.04469787e+01 | 4.58946370e+01 -4.69923672e+01 -4.04469787e+01 11 -6.97638906e+01 4.53099792e+01 -2.88081623e+01 | -6.97638906e+01 4.53099792e+01 -2.88081623e+01 12 -2.55304676e+01 -2.12415921e+01 -1.11974085e+01 | -2.55304676e+01 -2.12415921e+01 -1.11974085e+01 13 4.93997213e+01 2.29239801e+01 8.04525495e+01 | 4.93997213e+01 2.29239801e+01 8.04525495e+01 14 4.58946370e+01 -4.69923672e+01 -4.04469787e+01 | 4.58946370e+01 -4.69923672e+01 -4.04469787e+01 15 -6.97638906e+01 4.53099792e+01 -2.88081623e+01 | -6.97638906e+01 4.53099792e+01 -2.88081623e+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)) = 210.45979494762418 2^p V(r_1,...,r_N) = 210.4597949476241 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 -2.07629833e+02 -1.72508150e+02 -2.11630024e+02 | -2.07629833e+02 -1.72508150e+02 -2.11630024e+02 1 1.19913340e+02 2.41562521e+02 -5.78032195e+01 | 1.19913340e+02 2.41562521e+02 -5.78032195e+01 2 1.27672273e+02 -1.25486043e+02 2.23306545e+02 | 1.27672273e+02 -1.25486043e+02 2.23306545e+02 3 -3.99557796e+01 5.64316721e+01 4.61266985e+01 | -3.99557796e+01 5.64316721e+01 4.61266985e+01 4 -2.07629833e+02 -1.72508150e+02 -2.11630024e+02 | -2.07629833e+02 -1.72508150e+02 -2.11630024e+02 5 1.19913340e+02 2.41562521e+02 -5.78032195e+01 | 1.19913340e+02 2.41562521e+02 -5.78032195e+01 6 1.27672273e+02 -1.25486043e+02 2.23306545e+02 | 1.27672273e+02 -1.25486043e+02 2.23306545e+02 7 -3.99557796e+01 5.64316721e+01 4.61266985e+01 | -3.99557796e+01 5.64316721e+01 4.61266985e+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)) = 138.71271585145277 2^p V(r_1,...,r_N) = 138.71271585145286 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 -2.29816693e+01 -3.23526324e+01 -2.80473382e+00 | -2.29816693e+01 -3.23526324e+01 -2.80473382e+00 1 1.08187958e+02 4.83196803e+01 -2.15413848e+01 | 1.08187958e+02 4.83196803e+01 -2.15413848e+01 2 -3.45730563e+01 2.35388835e+00 -9.81091611e+00 | -3.45730563e+01 2.35388835e+00 -9.81091611e+00 3 -5.06332326e+01 -1.83209363e+01 3.41570347e+01 | -5.06332326e+01 -1.83209363e+01 3.41570347e+01 4 -2.29816693e+01 -3.23526324e+01 -2.80473382e+00 | -2.29816693e+01 -3.23526324e+01 -2.80473382e+00 5 1.08187958e+02 4.83196803e+01 -2.15413848e+01 | 1.08187958e+02 4.83196803e+01 -2.15413848e+01 6 -3.45730563e+01 2.35388835e+00 -9.81091611e+00 | -3.45730563e+01 2.35388835e+00 -9.81091611e+00 7 -5.06332326e+01 -1.83209363e+01 3.41570347e+01 | -5.06332326e+01 -1.83209363e+01 3.41570347e+01 8 -2.29816693e+01 -3.23526324e+01 -2.80473382e+00 | -2.29816693e+01 -3.23526324e+01 -2.80473382e+00 9 1.08187958e+02 4.83196803e+01 -2.15413848e+01 | 1.08187958e+02 4.83196803e+01 -2.15413848e+01 10 -3.45730563e+01 2.35388835e+00 -9.81091611e+00 | -3.45730563e+01 2.35388835e+00 -9.81091611e+00 11 -5.06332326e+01 -1.83209363e+01 3.41570347e+01 | -5.06332326e+01 -1.83209363e+01 3.41570347e+01 12 -2.29816693e+01 -3.23526324e+01 -2.80473382e+00 | -2.29816693e+01 -3.23526324e+01 -2.80473382e+00 13 1.08187958e+02 4.83196803e+01 -2.15413848e+01 | 1.08187958e+02 4.83196803e+01 -2.15413848e+01 14 -3.45730563e+01 2.35388835e+00 -9.81091611e+00 | -3.45730563e+01 2.35388835e+00 -9.81091611e+00 15 -5.06332326e+01 -1.83209363e+01 3.41570347e+01 | -5.06332326e+01 -1.83209363e+01 3.41570347e+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)) = 209.42151893448485 2^p V(r_1,...,r_N) = 209.42151893448485 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 -1.86865914e+02 -1.99797050e+02 -2.43734362e+02 | -1.86865914e+02 -1.99797050e+02 -2.43734362e+02 1 1.97558640e+02 1.31185372e+02 -7.34208448e+01 | 1.97558640e+02 1.31185372e+02 -7.34208448e+01 2 6.41442788e+01 -2.53146370e+00 5.16628157e+01 | 6.41442788e+01 -2.53146370e+00 5.16628157e+01 3 -7.48370047e+01 7.11431421e+01 2.65492391e+02 | -7.48370047e+01 7.11431421e+01 2.65492391e+02 4 -1.86865914e+02 -1.99797050e+02 -2.43734362e+02 | -1.86865914e+02 -1.99797050e+02 -2.43734362e+02 5 1.97558640e+02 1.31185372e+02 -7.34208448e+01 | 1.97558640e+02 1.31185372e+02 -7.34208448e+01 6 6.41442788e+01 -2.53146370e+00 5.16628157e+01 | 6.41442788e+01 -2.53146370e+00 5.16628157e+01 7 -7.48370047e+01 7.11431421e+01 2.65492391e+02 | -7.48370047e+01 7.11431421e+01 2.65492391e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 47.55834182674593 2^p V(r_1,...,r_N) = 47.558341826745895 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 3.91130394e+00 -5.21929301e+01 -1.97382219e+01 | 3.91130394e+00 -5.21929301e+01 -1.97382219e+01 1 -8.65056178e+00 4.43068492e+01 -4.73536979e+00 | -8.65056178e+00 4.43068492e+01 -4.73536979e+00 2 2.72359699e+01 -5.66025883e+01 3.10049482e+00 | 2.72359699e+01 -5.66025883e+01 3.10049482e+00 3 -2.24967120e+01 6.44886692e+01 2.13730968e+01 | -2.24967120e+01 6.44886692e+01 2.13730968e+01 4 3.91130394e+00 -5.21929301e+01 -1.97382219e+01 | 3.91130394e+00 -5.21929301e+01 -1.97382219e+01 5 -8.65056178e+00 4.43068492e+01 -4.73536979e+00 | -8.65056178e+00 4.43068492e+01 -4.73536979e+00 6 2.72359699e+01 -5.66025883e+01 3.10049482e+00 | 2.72359699e+01 -5.66025883e+01 3.10049482e+00 7 -2.24967120e+01 6.44886692e+01 2.13730968e+01 | -2.24967120e+01 6.44886692e+01 2.13730968e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TTT (Configuration in file "config-AgOTa-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)) = 391.3682611747547 2^p V(r_1,...,r_N) = 391.3682611747548 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 -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 | -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 1 3.72146039e+01 8.82941707e+01 7.18292977e+01 | 3.72146039e+01 8.82941707e+01 7.18292977e+01 2 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 | 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 3 -5.09861078e+00 5.71277351e+00 9.07398739e+00 | -5.09861078e+00 5.71277351e+00 9.07398739e+00 4 -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 | -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 5 3.72146039e+01 8.82941707e+01 7.18292977e+01 | 3.72146039e+01 8.82941707e+01 7.18292977e+01 6 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 | 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 7 -5.09861078e+00 5.71277351e+00 9.07398739e+00 | -5.09861078e+00 5.71277351e+00 9.07398739e+00 8 -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 | -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 9 3.72146039e+01 8.82941707e+01 7.18292977e+01 | 3.72146039e+01 8.82941707e+01 7.18292977e+01 10 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 | 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 11 -5.09861078e+00 5.71277351e+00 9.07398739e+00 | -5.09861078e+00 5.71277351e+00 9.07398739e+00 12 -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 | -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 13 3.72146039e+01 8.82941707e+01 7.18292977e+01 | 3.72146039e+01 8.82941707e+01 7.18292977e+01 14 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 | 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 15 -5.09861078e+00 5.71277351e+00 9.07398739e+00 | -5.09861078e+00 5.71277351e+00 9.07398739e+00 16 -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 | -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 17 3.72146039e+01 8.82941707e+01 7.18292977e+01 | 3.72146039e+01 8.82941707e+01 7.18292977e+01 18 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 | 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 19 -5.09861078e+00 5.71277351e+00 9.07398739e+00 | -5.09861078e+00 5.71277351e+00 9.07398739e+00 20 -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 | -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 21 3.72146039e+01 8.82941707e+01 7.18292977e+01 | 3.72146039e+01 8.82941707e+01 7.18292977e+01 22 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 | 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 23 -5.09861078e+00 5.71277351e+00 9.07398739e+00 | -5.09861078e+00 5.71277351e+00 9.07398739e+00 24 -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 | -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 25 3.72146039e+01 8.82941707e+01 7.18292977e+01 | 3.72146039e+01 8.82941707e+01 7.18292977e+01 26 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 | 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 27 -5.09861078e+00 5.71277351e+00 9.07398739e+00 | -5.09861078e+00 5.71277351e+00 9.07398739e+00 28 -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 | -1.01809239e+02 -4.39226699e+01 -6.40009168e+01 29 3.72146039e+01 8.82941707e+01 7.18292977e+01 | 3.72146039e+01 8.82941707e+01 7.18292977e+01 30 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 | 6.96932458e+01 -5.00842743e+01 -1.69023683e+01 31 -5.09861078e+00 5.71277351e+00 9.07398739e+00 | -5.09861078e+00 5.71277351e+00 9.07398739e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TTF (Configuration in file "config-AgOTa-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)) = 65.30628298649704 2^p V(r_1,...,r_N) = 65.30628298649704 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 -2.07393921e+01 1.81134752e+01 -3.49998050e+01 | -2.07393921e+01 1.81134752e+01 -3.49998050e+01 1 5.21129041e+01 -4.34090921e+00 -4.90655003e+01 | 5.21129041e+01 -4.34090921e+00 -4.90655003e+01 2 1.64036981e+01 2.42364655e+01 1.35896889e+01 | 1.64036981e+01 2.42364655e+01 1.35896889e+01 3 -4.77772101e+01 -3.80090315e+01 7.04756163e+01 | -4.77772101e+01 -3.80090315e+01 7.04756163e+01 4 -2.07393921e+01 1.81134752e+01 -3.49998050e+01 | -2.07393921e+01 1.81134752e+01 -3.49998050e+01 5 5.21129041e+01 -4.34090921e+00 -4.90655003e+01 | 5.21129041e+01 -4.34090921e+00 -4.90655003e+01 6 1.64036981e+01 2.42364655e+01 1.35896889e+01 | 1.64036981e+01 2.42364655e+01 1.35896889e+01 7 -4.77772101e+01 -3.80090315e+01 7.04756163e+01 | -4.77772101e+01 -3.80090315e+01 7.04756163e+01 8 -2.07393921e+01 1.81134752e+01 -3.49998050e+01 | -2.07393921e+01 1.81134752e+01 -3.49998050e+01 9 5.21129041e+01 -4.34090921e+00 -4.90655003e+01 | 5.21129041e+01 -4.34090921e+00 -4.90655003e+01 10 1.64036981e+01 2.42364655e+01 1.35896889e+01 | 1.64036981e+01 2.42364655e+01 1.35896889e+01 11 -4.77772101e+01 -3.80090315e+01 7.04756163e+01 | -4.77772101e+01 -3.80090315e+01 7.04756163e+01 12 -2.07393921e+01 1.81134752e+01 -3.49998050e+01 | -2.07393921e+01 1.81134752e+01 -3.49998050e+01 13 5.21129041e+01 -4.34090921e+00 -4.90655003e+01 | 5.21129041e+01 -4.34090921e+00 -4.90655003e+01 14 1.64036981e+01 2.42364655e+01 1.35896889e+01 | 1.64036981e+01 2.42364655e+01 1.35896889e+01 15 -4.77772101e+01 -3.80090315e+01 7.04756163e+01 | -4.77772101e+01 -3.80090315e+01 7.04756163e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TFT (Configuration in file "config-AgOTa-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)) = 70.12315414094945 2^p V(r_1,...,r_N) = 70.12315414094947 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 -1.99234279e+01 -4.51448394e+01 -2.87342878e+01 | -1.99234279e+01 -4.51448394e+01 -2.87342878e+01 1 3.85898092e+01 8.38010222e+01 -3.90434210e+01 | 3.85898092e+01 8.38010222e+01 -3.90434210e+01 2 -1.59333549e+01 -6.21341971e+01 4.51502463e+01 | -1.59333549e+01 -6.21341971e+01 4.51502463e+01 3 -2.73302641e+00 2.34780144e+01 2.26274625e+01 | -2.73302641e+00 2.34780144e+01 2.26274625e+01 4 -1.99234279e+01 -4.51448394e+01 -2.87342878e+01 | -1.99234279e+01 -4.51448394e+01 -2.87342878e+01 5 3.85898092e+01 8.38010222e+01 -3.90434210e+01 | 3.85898092e+01 8.38010222e+01 -3.90434210e+01 6 -1.59333549e+01 -6.21341971e+01 4.51502463e+01 | -1.59333549e+01 -6.21341971e+01 4.51502463e+01 7 -2.73302641e+00 2.34780144e+01 2.26274625e+01 | -2.73302641e+00 2.34780144e+01 2.26274625e+01 8 -1.99234279e+01 -4.51448394e+01 -2.87342878e+01 | -1.99234279e+01 -4.51448394e+01 -2.87342878e+01 9 3.85898092e+01 8.38010222e+01 -3.90434210e+01 | 3.85898092e+01 8.38010222e+01 -3.90434210e+01 10 -1.59333549e+01 -6.21341971e+01 4.51502463e+01 | -1.59333549e+01 -6.21341971e+01 4.51502463e+01 11 -2.73302641e+00 2.34780144e+01 2.26274625e+01 | -2.73302641e+00 2.34780144e+01 2.26274625e+01 12 -1.99234279e+01 -4.51448394e+01 -2.87342878e+01 | -1.99234279e+01 -4.51448394e+01 -2.87342878e+01 13 3.85898092e+01 8.38010222e+01 -3.90434210e+01 | 3.85898092e+01 8.38010222e+01 -3.90434210e+01 14 -1.59333549e+01 -6.21341971e+01 4.51502463e+01 | -1.59333549e+01 -6.21341971e+01 4.51502463e+01 15 -2.73302641e+00 2.34780144e+01 2.26274625e+01 | -2.73302641e+00 2.34780144e+01 2.26274625e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = TFF (Configuration in file "config-AgOTa-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)) = 62.09841783785122 2^p V(r_1,...,r_N) = 62.09841783785121 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 -4.19143002e+01 -6.29291481e+01 -4.41130259e+01 | -4.19143002e+01 -6.29291481e+01 -4.41130259e+01 1 1.73494678e+01 1.27487812e+02 -7.35259645e+01 | 1.73494678e+01 1.27487812e+02 -7.35259645e+01 2 2.41077878e+01 -9.26935610e+01 8.61153780e+01 | 2.41077878e+01 -9.26935610e+01 8.61153780e+01 3 4.57044552e-01 2.81348970e+01 3.15236124e+01 | 4.57044552e-01 2.81348970e+01 3.15236124e+01 4 -4.19143002e+01 -6.29291481e+01 -4.41130259e+01 | -4.19143002e+01 -6.29291481e+01 -4.41130259e+01 5 1.73494678e+01 1.27487812e+02 -7.35259645e+01 | 1.73494678e+01 1.27487812e+02 -7.35259645e+01 6 2.41077878e+01 -9.26935610e+01 8.61153780e+01 | 2.41077878e+01 -9.26935610e+01 8.61153780e+01 7 4.57044552e-01 2.81348970e+01 3.15236124e+01 | 4.57044552e-01 2.81348970e+01 3.15236124e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FTT (Configuration in file "config-AgOTa-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)) = 22.691375164279957 2^p V(r_1,...,r_N) = 22.691375164279975 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 -1.53434037e+01 -6.02320496e+00 3.57964634e+00 | -1.53434037e+01 -6.02320496e+00 3.57964634e+00 1 2.26465291e+01 1.91266661e+01 -1.30212246e+01 | 2.26465291e+01 1.91266661e+01 -1.30212246e+01 2 2.56491324e+01 -2.81361962e+01 -8.15403544e+00 | 2.56491324e+01 -2.81361962e+01 -8.15403544e+00 3 -3.29522578e+01 1.50327351e+01 1.75956137e+01 | -3.29522578e+01 1.50327351e+01 1.75956137e+01 4 -1.53434037e+01 -6.02320496e+00 3.57964634e+00 | -1.53434037e+01 -6.02320496e+00 3.57964634e+00 5 2.26465291e+01 1.91266661e+01 -1.30212246e+01 | 2.26465291e+01 1.91266661e+01 -1.30212246e+01 6 2.56491324e+01 -2.81361962e+01 -8.15403544e+00 | 2.56491324e+01 -2.81361962e+01 -8.15403544e+00 7 -3.29522578e+01 1.50327351e+01 1.75956137e+01 | -3.29522578e+01 1.50327351e+01 1.75956137e+01 8 -1.53434037e+01 -6.02320496e+00 3.57964634e+00 | -1.53434037e+01 -6.02320496e+00 3.57964634e+00 9 2.26465291e+01 1.91266661e+01 -1.30212246e+01 | 2.26465291e+01 1.91266661e+01 -1.30212246e+01 10 2.56491324e+01 -2.81361962e+01 -8.15403544e+00 | 2.56491324e+01 -2.81361962e+01 -8.15403544e+00 11 -3.29522578e+01 1.50327351e+01 1.75956137e+01 | -3.29522578e+01 1.50327351e+01 1.75956137e+01 12 -1.53434037e+01 -6.02320496e+00 3.57964634e+00 | -1.53434037e+01 -6.02320496e+00 3.57964634e+00 13 2.26465291e+01 1.91266661e+01 -1.30212246e+01 | 2.26465291e+01 1.91266661e+01 -1.30212246e+01 14 2.56491324e+01 -2.81361962e+01 -8.15403544e+00 | 2.56491324e+01 -2.81361962e+01 -8.15403544e+00 15 -3.29522578e+01 1.50327351e+01 1.75956137e+01 | -3.29522578e+01 1.50327351e+01 1.75956137e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FTF (Configuration in file "config-AgOTa-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.6091000017291766 2^p V(r_1,...,r_N) = 6.6091000017291766 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 -8.54958113e+00 2.22413787e+01 -1.18692057e+01 | -8.54958113e+00 2.22413787e+01 -1.18692057e+01 1 1.55187715e+01 -4.61301142e+00 -1.83084879e+01 | 1.55187715e+01 -4.61301142e+00 -1.83084879e+01 2 2.07884348e+01 8.47527047e+00 1.25406630e+01 | 2.07884348e+01 8.47527047e+00 1.25406630e+01 3 -2.77576252e+01 -2.61036377e+01 1.76370305e+01 | -2.77576252e+01 -2.61036377e+01 1.76370305e+01 4 -8.54958113e+00 2.22413787e+01 -1.18692057e+01 | -8.54958113e+00 2.22413787e+01 -1.18692057e+01 5 1.55187715e+01 -4.61301142e+00 -1.83084879e+01 | 1.55187715e+01 -4.61301142e+00 -1.83084879e+01 6 2.07884348e+01 8.47527047e+00 1.25406630e+01 | 2.07884348e+01 8.47527047e+00 1.25406630e+01 7 -2.77576252e+01 -2.61036377e+01 1.76370305e+01 | -2.77576252e+01 -2.61036377e+01 1.76370305e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag O Ta, PBC = FFT (Configuration in file "config-AgOTa-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)) = 47.25310440175505 2^p V(r_1,...,r_N) = 47.25310440175503 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 -7.62185013e+01 -1.68457822e+01 2.61988831e+01 | -7.62185013e+01 -1.68457822e+01 2.61988831e+01 1 1.46724235e+01 5.65390890e+01 1.46188243e+01 | 1.46724235e+01 5.65390890e+01 1.46188243e+01 2 7.53691372e+01 -5.53287253e+01 -3.64255712e+01 | 7.53691372e+01 -5.53287253e+01 -3.64255712e+01 3 -1.38230594e+01 1.56354185e+01 -4.39213617e+00 | -1.38230594e+01 1.56354185e+01 -4.39213617e+00 4 -7.62185013e+01 -1.68457822e+01 2.61988831e+01 | -7.62185013e+01 -1.68457822e+01 2.61988831e+01 5 1.46724235e+01 5.65390890e+01 1.46188243e+01 | 1.46724235e+01 5.65390890e+01 1.46188243e+01 6 7.53691372e+01 -5.53287253e+01 -3.64255712e+01 | 7.53691372e+01 -5.53287253e+01 -3.64255712e+01 7 -1.38230594e+01 1.56354185e+01 -4.39213617e+00 | -1.38230594e+01 1.56354185e+01 -4.39213617e+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.