!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 Supported species : Ni Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = -18.66345051674655 2^p V(r_1,...,r_N) = -18.663450516746018 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 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 | 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 1 -1.91083874e+01 1.14290770e+01 2.24099238e+00 | -1.91083874e+01 1.14290770e+01 2.24099238e+00 2 -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 | -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 3 9.80099537e+00 8.03204071e+00 7.41109647e+00 | 9.80099537e+00 8.03204071e+00 7.41109647e+00 4 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 | 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 5 -1.91083874e+01 1.14290770e+01 2.24099238e+00 | -1.91083874e+01 1.14290770e+01 2.24099238e+00 6 -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 | -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 7 9.80099537e+00 8.03204071e+00 7.41109647e+00 | 9.80099537e+00 8.03204071e+00 7.41109647e+00 8 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 | 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 9 -1.91083874e+01 1.14290770e+01 2.24099238e+00 | -1.91083874e+01 1.14290770e+01 2.24099238e+00 10 -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 | -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 11 9.80099537e+00 8.03204071e+00 7.41109647e+00 | 9.80099537e+00 8.03204071e+00 7.41109647e+00 12 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 | 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 13 -1.91083874e+01 1.14290770e+01 2.24099238e+00 | -1.91083874e+01 1.14290770e+01 2.24099238e+00 14 -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 | -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 15 9.80099537e+00 8.03204071e+00 7.41109647e+00 | 9.80099537e+00 8.03204071e+00 7.41109647e+00 16 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 | 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 17 -1.91083874e+01 1.14290770e+01 2.24099238e+00 | -1.91083874e+01 1.14290770e+01 2.24099238e+00 18 -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 | -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 19 9.80099537e+00 8.03204071e+00 7.41109647e+00 | 9.80099537e+00 8.03204071e+00 7.41109647e+00 20 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 | 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 21 -1.91083874e+01 1.14290770e+01 2.24099238e+00 | -1.91083874e+01 1.14290770e+01 2.24099238e+00 22 -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 | -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 23 9.80099537e+00 8.03204071e+00 7.41109647e+00 | 9.80099537e+00 8.03204071e+00 7.41109647e+00 24 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 | 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 25 -1.91083874e+01 1.14290770e+01 2.24099238e+00 | -1.91083874e+01 1.14290770e+01 2.24099238e+00 26 -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 | -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 27 9.80099537e+00 8.03204071e+00 7.41109647e+00 | 9.80099537e+00 8.03204071e+00 7.41109647e+00 28 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 | 1.11415959e+01 -1.83154066e+01 -4.10641127e+00 29 -1.91083874e+01 1.14290770e+01 2.24099238e+00 | -1.91083874e+01 1.14290770e+01 2.24099238e+00 30 -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 | -1.83420382e+00 -1.14571113e+00 -5.54567758e+00 31 9.80099537e+00 8.03204071e+00 7.41109647e+00 | 9.80099537e+00 8.03204071e+00 7.41109647e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -26.58398794129176 2^p V(r_1,...,r_N) = -26.58398794129156 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 -9.93081638e+00 -9.90068034e+00 -5.88203023e+00 | -9.93081638e+00 -9.90068034e+00 -5.88203023e+00 1 1.38246843e+01 1.17987695e+01 -1.20325976e+01 | 1.38246843e+01 1.17987695e+01 -1.20325976e+01 2 3.67435061e+00 -1.48300453e+00 8.15721015e+00 | 3.67435061e+00 -1.48300453e+00 8.15721015e+00 3 -7.56821851e+00 -4.15084633e-01 9.75741771e+00 | -7.56821851e+00 -4.15084633e-01 9.75741771e+00 4 -9.93081638e+00 -9.90068034e+00 -5.88203023e+00 | -9.93081638e+00 -9.90068034e+00 -5.88203023e+00 5 1.38246843e+01 1.17987695e+01 -1.20325976e+01 | 1.38246843e+01 1.17987695e+01 -1.20325976e+01 6 3.67435061e+00 -1.48300453e+00 8.15721015e+00 | 3.67435061e+00 -1.48300453e+00 8.15721015e+00 7 -7.56821851e+00 -4.15084633e-01 9.75741771e+00 | -7.56821851e+00 -4.15084633e-01 9.75741771e+00 8 -9.93081638e+00 -9.90068034e+00 -5.88203023e+00 | -9.93081638e+00 -9.90068034e+00 -5.88203023e+00 9 1.38246843e+01 1.17987695e+01 -1.20325976e+01 | 1.38246843e+01 1.17987695e+01 -1.20325976e+01 10 3.67435061e+00 -1.48300453e+00 8.15721015e+00 | 3.67435061e+00 -1.48300453e+00 8.15721015e+00 11 -7.56821851e+00 -4.15084633e-01 9.75741771e+00 | -7.56821851e+00 -4.15084633e-01 9.75741771e+00 12 -9.93081638e+00 -9.90068034e+00 -5.88203023e+00 | -9.93081638e+00 -9.90068034e+00 -5.88203023e+00 13 1.38246843e+01 1.17987695e+01 -1.20325976e+01 | 1.38246843e+01 1.17987695e+01 -1.20325976e+01 14 3.67435061e+00 -1.48300453e+00 8.15721015e+00 | 3.67435061e+00 -1.48300453e+00 8.15721015e+00 15 -7.56821851e+00 -4.15084633e-01 9.75741771e+00 | -7.56821851e+00 -4.15084633e-01 9.75741771e+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)) = -1.609935646156277 2^p V(r_1,...,r_N) = -1.6099356461562526 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 -1.53035041e+01 -1.06524060e+01 1.03366013e+01 | -1.53035041e+01 -1.06524060e+01 1.03366013e+01 1 1.48251196e+01 1.52080042e+01 1.30810098e+01 | 1.48251196e+01 1.52080042e+01 1.30810098e+01 2 1.74909085e+01 -2.02203926e+01 -1.60381218e+01 | 1.74909085e+01 -2.02203926e+01 -1.60381218e+01 3 -1.70125240e+01 1.56647944e+01 -7.37948928e+00 | -1.70125240e+01 1.56647944e+01 -7.37948928e+00 4 -1.53035041e+01 -1.06524060e+01 1.03366013e+01 | -1.53035041e+01 -1.06524060e+01 1.03366013e+01 5 1.48251196e+01 1.52080042e+01 1.30810098e+01 | 1.48251196e+01 1.52080042e+01 1.30810098e+01 6 1.74909085e+01 -2.02203926e+01 -1.60381218e+01 | 1.74909085e+01 -2.02203926e+01 -1.60381218e+01 7 -1.70125240e+01 1.56647944e+01 -7.37948928e+00 | -1.70125240e+01 1.56647944e+01 -7.37948928e+00 8 -1.53035041e+01 -1.06524060e+01 1.03366013e+01 | -1.53035041e+01 -1.06524060e+01 1.03366013e+01 9 1.48251196e+01 1.52080042e+01 1.30810098e+01 | 1.48251196e+01 1.52080042e+01 1.30810098e+01 10 1.74909085e+01 -2.02203926e+01 -1.60381218e+01 | 1.74909085e+01 -2.02203926e+01 -1.60381218e+01 11 -1.70125240e+01 1.56647944e+01 -7.37948928e+00 | -1.70125240e+01 1.56647944e+01 -7.37948928e+00 12 -1.53035041e+01 -1.06524060e+01 1.03366013e+01 | -1.53035041e+01 -1.06524060e+01 1.03366013e+01 13 1.48251196e+01 1.52080042e+01 1.30810098e+01 | 1.48251196e+01 1.52080042e+01 1.30810098e+01 14 1.74909085e+01 -2.02203926e+01 -1.60381218e+01 | 1.74909085e+01 -2.02203926e+01 -1.60381218e+01 15 -1.70125240e+01 1.56647944e+01 -7.37948928e+00 | -1.70125240e+01 1.56647944e+01 -7.37948928e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -15.438132302809239 2^p V(r_1,...,r_N) = -15.438132302809233 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 -7.87554638e+00 -8.58767525e+00 -3.77196354e+00 | -7.87554638e+00 -8.58767525e+00 -3.77196354e+00 1 6.88487569e+00 8.79678078e+00 -2.19342133e+00 | 6.88487569e+00 8.79678078e+00 -2.19342133e+00 2 6.76031160e+00 -8.08050256e+00 3.97440790e+00 | 6.76031160e+00 -8.08050256e+00 3.97440790e+00 3 -5.76964091e+00 7.87139703e+00 1.99097697e+00 | -5.76964091e+00 7.87139703e+00 1.99097697e+00 4 -7.87554638e+00 -8.58767525e+00 -3.77196354e+00 | -7.87554638e+00 -8.58767525e+00 -3.77196354e+00 5 6.88487569e+00 8.79678078e+00 -2.19342133e+00 | 6.88487569e+00 8.79678078e+00 -2.19342133e+00 6 6.76031160e+00 -8.08050256e+00 3.97440790e+00 | 6.76031160e+00 -8.08050256e+00 3.97440790e+00 7 -5.76964091e+00 7.87139703e+00 1.99097697e+00 | -5.76964091e+00 7.87139703e+00 1.99097697e+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)) = -3.5420345803160633 2^p V(r_1,...,r_N) = -3.5420345803160873 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 -1.25720717e+01 -1.38831125e+01 2.13774462e+01 | -1.25720717e+01 -1.38831125e+01 2.13774462e+01 1 8.60607985e+00 -1.16131343e+01 3.00182532e+00 | 8.60607985e+00 -1.16131343e+01 3.00182532e+00 2 1.24182649e+01 7.66592319e+00 -4.36648053e+00 | 1.24182649e+01 7.66592319e+00 -4.36648053e+00 3 -8.45227297e+00 1.78303236e+01 -2.00127910e+01 | -8.45227297e+00 1.78303236e+01 -2.00127910e+01 4 -1.25720717e+01 -1.38831125e+01 2.13774462e+01 | -1.25720717e+01 -1.38831125e+01 2.13774462e+01 5 8.60607985e+00 -1.16131343e+01 3.00182532e+00 | 8.60607985e+00 -1.16131343e+01 3.00182532e+00 6 1.24182649e+01 7.66592319e+00 -4.36648053e+00 | 1.24182649e+01 7.66592319e+00 -4.36648053e+00 7 -8.45227297e+00 1.78303236e+01 -2.00127910e+01 | -8.45227297e+00 1.78303236e+01 -2.00127910e+01 8 -1.25720717e+01 -1.38831125e+01 2.13774462e+01 | -1.25720717e+01 -1.38831125e+01 2.13774462e+01 9 8.60607985e+00 -1.16131343e+01 3.00182532e+00 | 8.60607985e+00 -1.16131343e+01 3.00182532e+00 10 1.24182649e+01 7.66592319e+00 -4.36648053e+00 | 1.24182649e+01 7.66592319e+00 -4.36648053e+00 11 -8.45227297e+00 1.78303236e+01 -2.00127910e+01 | -8.45227297e+00 1.78303236e+01 -2.00127910e+01 12 -1.25720717e+01 -1.38831125e+01 2.13774462e+01 | -1.25720717e+01 -1.38831125e+01 2.13774462e+01 13 8.60607985e+00 -1.16131343e+01 3.00182532e+00 | 8.60607985e+00 -1.16131343e+01 3.00182532e+00 14 1.24182649e+01 7.66592319e+00 -4.36648053e+00 | 1.24182649e+01 7.66592319e+00 -4.36648053e+00 15 -8.45227297e+00 1.78303236e+01 -2.00127910e+01 | -8.45227297e+00 1.78303236e+01 -2.00127910e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -0.4164137043833387 2^p V(r_1,...,r_N) = -0.41641370438334824 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 -1.10635243e+01 -9.78624906e+00 -1.94619959e+01 | -1.10635243e+01 -9.78624906e+00 -1.94619959e+01 1 1.03013790e+01 -9.98641668e-01 -1.42133104e+01 | 1.03013790e+01 -9.98641668e-01 -1.42133104e+01 2 1.40649766e+01 -3.19701216e+00 1.59390883e+01 | 1.40649766e+01 -3.19701216e+00 1.59390883e+01 3 -1.33028314e+01 1.39819029e+01 1.77362180e+01 | -1.33028314e+01 1.39819029e+01 1.77362180e+01 4 -1.10635243e+01 -9.78624906e+00 -1.94619959e+01 | -1.10635243e+01 -9.78624906e+00 -1.94619959e+01 5 1.03013790e+01 -9.98641668e-01 -1.42133104e+01 | 1.03013790e+01 -9.98641668e-01 -1.42133104e+01 6 1.40649766e+01 -3.19701216e+00 1.59390883e+01 | 1.40649766e+01 -3.19701216e+00 1.59390883e+01 7 -1.33028314e+01 1.39819029e+01 1.77362180e+01 | -1.33028314e+01 1.39819029e+01 1.77362180e+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)) = 13.104014216791017 2^p V(r_1,...,r_N) = 13.104014216791022 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 -1.24106624e+01 -1.60030183e+01 9.90491263e+00 | -1.24106624e+01 -1.60030183e+01 9.90491263e+00 1 1.22130324e+01 1.38732158e+01 4.82893329e+00 | 1.22130324e+01 1.38732158e+01 4.82893329e+00 2 3.50359211e+01 -3.14865233e+01 -7.80774190e+00 | 3.50359211e+01 -3.14865233e+01 -7.80774190e+00 3 -3.48382911e+01 3.36163258e+01 -6.92610402e+00 | -3.48382911e+01 3.36163258e+01 -6.92610402e+00 4 -1.24106624e+01 -1.60030183e+01 9.90491263e+00 | -1.24106624e+01 -1.60030183e+01 9.90491263e+00 5 1.22130324e+01 1.38732158e+01 4.82893329e+00 | 1.22130324e+01 1.38732158e+01 4.82893329e+00 6 3.50359211e+01 -3.14865233e+01 -7.80774190e+00 | 3.50359211e+01 -3.14865233e+01 -7.80774190e+00 7 -3.48382911e+01 3.36163258e+01 -6.92610402e+00 | -3.48382911e+01 3.36163258e+01 -6.92610402e+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)) = 519.3911600000534 2^p V(r_1,...,r_N) = 519.3911600000615 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 3.36760430e+00 -5.42677408e+01 6.40631828e+01 | 3.36760430e+00 -5.42677408e+01 6.40631828e+01 1 1.55036263e+01 1.76828726e+01 -2.20812592e+01 | 1.55036263e+01 1.76828726e+01 -2.20812592e+01 2 -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 | -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 3 -7.64045213e-01 6.31214479e+01 -2.89896113e+01 | -7.64045213e-01 6.31214479e+01 -2.89896113e+01 4 3.36760430e+00 -5.42677408e+01 6.40631828e+01 | 3.36760430e+00 -5.42677408e+01 6.40631828e+01 5 1.55036263e+01 1.76828726e+01 -2.20812592e+01 | 1.55036263e+01 1.76828726e+01 -2.20812592e+01 6 -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 | -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 7 -7.64045213e-01 6.31214479e+01 -2.89896113e+01 | -7.64045213e-01 6.31214479e+01 -2.89896113e+01 8 3.36760430e+00 -5.42677408e+01 6.40631828e+01 | 3.36760430e+00 -5.42677408e+01 6.40631828e+01 9 1.55036263e+01 1.76828726e+01 -2.20812592e+01 | 1.55036263e+01 1.76828726e+01 -2.20812592e+01 10 -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 | -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 11 -7.64045213e-01 6.31214479e+01 -2.89896113e+01 | -7.64045213e-01 6.31214479e+01 -2.89896113e+01 12 3.36760430e+00 -5.42677408e+01 6.40631828e+01 | 3.36760430e+00 -5.42677408e+01 6.40631828e+01 13 1.55036263e+01 1.76828726e+01 -2.20812592e+01 | 1.55036263e+01 1.76828726e+01 -2.20812592e+01 14 -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 | -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 15 -7.64045213e-01 6.31214479e+01 -2.89896113e+01 | -7.64045213e-01 6.31214479e+01 -2.89896113e+01 16 3.36760430e+00 -5.42677408e+01 6.40631828e+01 | 3.36760430e+00 -5.42677408e+01 6.40631828e+01 17 1.55036263e+01 1.76828726e+01 -2.20812592e+01 | 1.55036263e+01 1.76828726e+01 -2.20812592e+01 18 -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 | -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 19 -7.64045213e-01 6.31214479e+01 -2.89896113e+01 | -7.64045213e-01 6.31214479e+01 -2.89896113e+01 20 3.36760430e+00 -5.42677408e+01 6.40631828e+01 | 3.36760430e+00 -5.42677408e+01 6.40631828e+01 21 1.55036263e+01 1.76828726e+01 -2.20812592e+01 | 1.55036263e+01 1.76828726e+01 -2.20812592e+01 22 -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 | -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 23 -7.64045213e-01 6.31214479e+01 -2.89896113e+01 | -7.64045213e-01 6.31214479e+01 -2.89896113e+01 24 3.36760430e+00 -5.42677408e+01 6.40631828e+01 | 3.36760430e+00 -5.42677408e+01 6.40631828e+01 25 1.55036263e+01 1.76828726e+01 -2.20812592e+01 | 1.55036263e+01 1.76828726e+01 -2.20812592e+01 26 -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 | -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 27 -7.64045213e-01 6.31214479e+01 -2.89896113e+01 | -7.64045213e-01 6.31214479e+01 -2.89896113e+01 28 3.36760430e+00 -5.42677408e+01 6.40631828e+01 | 3.36760430e+00 -5.42677408e+01 6.40631828e+01 29 1.55036263e+01 1.76828726e+01 -2.20812592e+01 | 1.55036263e+01 1.76828726e+01 -2.20812592e+01 30 -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 | -1.81071854e+01 -2.65365797e+01 -1.29923123e+01 31 -7.64045213e-01 6.31214479e+01 -2.89896113e+01 | -7.64045213e-01 6.31214479e+01 -2.89896113e+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)) = 114.67428993455364 2^p V(r_1,...,r_N) = 114.67428993455394 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 -2.06609531e+01 -3.56672205e+01 -2.90182068e+01 | -2.06609531e+01 -3.56672205e+01 -2.90182068e+01 1 1.63927700e+01 2.34213728e+01 -3.18209152e+01 | 1.63927700e+01 2.34213728e+01 -3.18209152e+01 2 -2.15924921e+01 2.84894651e+01 2.81092183e+01 | -2.15924921e+01 2.84894651e+01 2.81092183e+01 3 2.58606752e+01 -1.62436174e+01 3.27299037e+01 | 2.58606752e+01 -1.62436174e+01 3.27299037e+01 4 -2.06609531e+01 -3.56672205e+01 -2.90182068e+01 | -2.06609531e+01 -3.56672205e+01 -2.90182068e+01 5 1.63927700e+01 2.34213728e+01 -3.18209152e+01 | 1.63927700e+01 2.34213728e+01 -3.18209152e+01 6 -2.15924921e+01 2.84894651e+01 2.81092183e+01 | -2.15924921e+01 2.84894651e+01 2.81092183e+01 7 2.58606752e+01 -1.62436174e+01 3.27299037e+01 | 2.58606752e+01 -1.62436174e+01 3.27299037e+01 8 -2.06609531e+01 -3.56672205e+01 -2.90182068e+01 | -2.06609531e+01 -3.56672205e+01 -2.90182068e+01 9 1.63927700e+01 2.34213728e+01 -3.18209152e+01 | 1.63927700e+01 2.34213728e+01 -3.18209152e+01 10 -2.15924921e+01 2.84894651e+01 2.81092183e+01 | -2.15924921e+01 2.84894651e+01 2.81092183e+01 11 2.58606752e+01 -1.62436174e+01 3.27299037e+01 | 2.58606752e+01 -1.62436174e+01 3.27299037e+01 12 -2.06609531e+01 -3.56672205e+01 -2.90182068e+01 | -2.06609531e+01 -3.56672205e+01 -2.90182068e+01 13 1.63927700e+01 2.34213728e+01 -3.18209152e+01 | 1.63927700e+01 2.34213728e+01 -3.18209152e+01 14 -2.15924921e+01 2.84894651e+01 2.81092183e+01 | -2.15924921e+01 2.84894651e+01 2.81092183e+01 15 2.58606752e+01 -1.62436174e+01 3.27299037e+01 | 2.58606752e+01 -1.62436174e+01 3.27299037e+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)) = 292.467959808383 2^p V(r_1,...,r_N) = 292.46795980838283 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 4.26671347e+01 -7.29184226e+01 4.38340755e+01 | 4.26671347e+01 -7.29184226e+01 4.38340755e+01 1 -5.28917218e+01 9.53114068e+01 6.08830610e+01 | -5.28917218e+01 9.53114068e+01 6.08830610e+01 2 -3.09087419e+01 -8.11451159e+01 -7.52546421e+01 | -3.09087419e+01 -8.11451159e+01 -7.52546421e+01 3 4.11333289e+01 5.87521318e+01 -2.94624944e+01 | 4.11333289e+01 5.87521318e+01 -2.94624944e+01 4 4.26671347e+01 -7.29184226e+01 4.38340755e+01 | 4.26671347e+01 -7.29184226e+01 4.38340755e+01 5 -5.28917218e+01 9.53114068e+01 6.08830610e+01 | -5.28917218e+01 9.53114068e+01 6.08830610e+01 6 -3.09087419e+01 -8.11451159e+01 -7.52546421e+01 | -3.09087419e+01 -8.11451159e+01 -7.52546421e+01 7 4.11333289e+01 5.87521318e+01 -2.94624944e+01 | 4.11333289e+01 5.87521318e+01 -2.94624944e+01 8 4.26671347e+01 -7.29184226e+01 4.38340755e+01 | 4.26671347e+01 -7.29184226e+01 4.38340755e+01 9 -5.28917218e+01 9.53114068e+01 6.08830610e+01 | -5.28917218e+01 9.53114068e+01 6.08830610e+01 10 -3.09087419e+01 -8.11451159e+01 -7.52546421e+01 | -3.09087419e+01 -8.11451159e+01 -7.52546421e+01 11 4.11333289e+01 5.87521318e+01 -2.94624944e+01 | 4.11333289e+01 5.87521318e+01 -2.94624944e+01 12 4.26671347e+01 -7.29184226e+01 4.38340755e+01 | 4.26671347e+01 -7.29184226e+01 4.38340755e+01 13 -5.28917218e+01 9.53114068e+01 6.08830610e+01 | -5.28917218e+01 9.53114068e+01 6.08830610e+01 14 -3.09087419e+01 -8.11451159e+01 -7.52546421e+01 | -3.09087419e+01 -8.11451159e+01 -7.52546421e+01 15 4.11333289e+01 5.87521318e+01 -2.94624944e+01 | 4.11333289e+01 5.87521318e+01 -2.94624944e+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)) = 93.72224967328827 2^p V(r_1,...,r_N) = 93.72224967328833 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 -2.65171830e+01 -4.23030230e+01 -3.56094046e+01 | -2.65171830e+01 -4.23030230e+01 -3.56094046e+01 1 2.72928789e+01 9.70706086e+01 -7.43548440e+01 | 2.72928789e+01 9.70706086e+01 -7.43548440e+01 2 2.02925935e+01 -8.26307701e+01 8.35127373e+01 | 2.02925935e+01 -8.26307701e+01 8.35127373e+01 3 -2.10682894e+01 2.78631846e+01 2.64515113e+01 | -2.10682894e+01 2.78631846e+01 2.64515113e+01 4 -2.65171830e+01 -4.23030230e+01 -3.56094046e+01 | -2.65171830e+01 -4.23030230e+01 -3.56094046e+01 5 2.72928789e+01 9.70706086e+01 -7.43548440e+01 | 2.72928789e+01 9.70706086e+01 -7.43548440e+01 6 2.02925935e+01 -8.26307701e+01 8.35127373e+01 | 2.02925935e+01 -8.26307701e+01 8.35127373e+01 7 -2.10682894e+01 2.78631846e+01 2.64515113e+01 | -2.10682894e+01 2.78631846e+01 2.64515113e+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)) = 147.023084139182 2^p V(r_1,...,r_N) = 147.023084139182 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 -2.65610295e+01 -3.08574238e+01 -4.35135062e+01 | -2.65610295e+01 -3.08574238e+01 -4.35135062e+01 1 3.00464361e+01 -3.30965033e+01 -5.59498192e+01 | 3.00464361e+01 -3.30965033e+01 -5.59498192e+01 2 3.07631207e+01 4.10594589e+01 4.73394762e+01 | 3.07631207e+01 4.10594589e+01 4.73394762e+01 3 -3.42485273e+01 2.28944682e+01 5.21238492e+01 | -3.42485273e+01 2.28944682e+01 5.21238492e+01 4 -2.65610295e+01 -3.08574238e+01 -4.35135062e+01 | -2.65610295e+01 -3.08574238e+01 -4.35135062e+01 5 3.00464361e+01 -3.30965033e+01 -5.59498192e+01 | 3.00464361e+01 -3.30965033e+01 -5.59498192e+01 6 3.07631207e+01 4.10594589e+01 4.73394762e+01 | 3.07631207e+01 4.10594589e+01 4.73394762e+01 7 -3.42485273e+01 2.28944682e+01 5.21238492e+01 | -3.42485273e+01 2.28944682e+01 5.21238492e+01 8 -2.65610295e+01 -3.08574238e+01 -4.35135062e+01 | -2.65610295e+01 -3.08574238e+01 -4.35135062e+01 9 3.00464361e+01 -3.30965033e+01 -5.59498192e+01 | 3.00464361e+01 -3.30965033e+01 -5.59498192e+01 10 3.07631207e+01 4.10594589e+01 4.73394762e+01 | 3.07631207e+01 4.10594589e+01 4.73394762e+01 11 -3.42485273e+01 2.28944682e+01 5.21238492e+01 | -3.42485273e+01 2.28944682e+01 5.21238492e+01 12 -2.65610295e+01 -3.08574238e+01 -4.35135062e+01 | -2.65610295e+01 -3.08574238e+01 -4.35135062e+01 13 3.00464361e+01 -3.30965033e+01 -5.59498192e+01 | 3.00464361e+01 -3.30965033e+01 -5.59498192e+01 14 3.07631207e+01 4.10594589e+01 4.73394762e+01 | 3.07631207e+01 4.10594589e+01 4.73394762e+01 15 -3.42485273e+01 2.28944682e+01 5.21238492e+01 | -3.42485273e+01 2.28944682e+01 5.21238492e+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)) = 21.404780559627824 2^p V(r_1,...,r_N) = 21.40478055962784 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 -3.06275464e+01 1.50398767e+01 -2.23059689e+01 | -3.06275464e+01 1.50398767e+01 -2.23059689e+01 1 3.03615813e+01 -1.90054375e+01 -1.75001540e+01 | 3.03615813e+01 -1.90054375e+01 -1.75001540e+01 2 2.88076589e+01 -3.49895486e+00 2.36254792e+01 | 2.88076589e+01 -3.49895486e+00 2.36254792e+01 3 -2.85416939e+01 7.46451571e+00 1.61806437e+01 | -2.85416939e+01 7.46451571e+00 1.61806437e+01 4 -3.06275464e+01 1.50398767e+01 -2.23059689e+01 | -3.06275464e+01 1.50398767e+01 -2.23059689e+01 5 3.03615813e+01 -1.90054375e+01 -1.75001540e+01 | 3.03615813e+01 -1.90054375e+01 -1.75001540e+01 6 2.88076589e+01 -3.49895486e+00 2.36254792e+01 | 2.88076589e+01 -3.49895486e+00 2.36254792e+01 7 -2.85416939e+01 7.46451571e+00 1.61806437e+01 | -2.85416939e+01 7.46451571e+00 1.61806437e+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)) = 172.47048960360198 2^p V(r_1,...,r_N) = 172.47048960360203 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 -1.39162672e+02 -1.15140689e+02 -3.77168339e+01 | -1.39162672e+02 -1.15140689e+02 -3.77168339e+01 1 1.00136523e+02 1.21060787e+02 -5.79356551e+01 | 1.00136523e+02 1.21060787e+02 -5.79356551e+01 2 8.51748439e+01 -5.76451172e+01 7.61057812e+01 | 8.51748439e+01 -5.76451172e+01 7.61057812e+01 3 -4.61486950e+01 5.17250194e+01 1.95467078e+01 | -4.61486950e+01 5.17250194e+01 1.95467078e+01 4 -1.39162672e+02 -1.15140689e+02 -3.77168339e+01 | -1.39162672e+02 -1.15140689e+02 -3.77168339e+01 5 1.00136523e+02 1.21060787e+02 -5.79356551e+01 | 1.00136523e+02 1.21060787e+02 -5.79356551e+01 6 8.51748439e+01 -5.76451172e+01 7.61057812e+01 | 8.51748439e+01 -5.76451172e+01 7.61057812e+01 7 -4.61486950e+01 5.17250194e+01 1.95467078e+01 | -4.61486950e+01 5.17250194e+01 1.95467078e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = TTT (Configuration in file "config-NiPd-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)) = 226.90720583504907 2^p V(r_1,...,r_N) = 226.90720583504682 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 1.66247976e+01 8.94100341e+00 -3.74171309e+00 | 1.66247976e+01 8.94100341e+00 -3.74171309e+00 1 2.18109195e+01 -1.04500172e+01 2.50736472e+01 | 2.18109195e+01 -1.04500172e+01 2.50736472e+01 2 -1.74156733e+01 6.46574835e+00 1.38597791e+01 | -1.74156733e+01 6.46574835e+00 1.38597791e+01 3 -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 | -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 4 1.66247976e+01 8.94100341e+00 -3.74171309e+00 | 1.66247976e+01 8.94100341e+00 -3.74171309e+00 5 2.18109195e+01 -1.04500172e+01 2.50736472e+01 | 2.18109195e+01 -1.04500172e+01 2.50736472e+01 6 -1.74156733e+01 6.46574835e+00 1.38597791e+01 | -1.74156733e+01 6.46574835e+00 1.38597791e+01 7 -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 | -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 8 1.66247976e+01 8.94100341e+00 -3.74171309e+00 | 1.66247976e+01 8.94100341e+00 -3.74171309e+00 9 2.18109195e+01 -1.04500172e+01 2.50736472e+01 | 2.18109195e+01 -1.04500172e+01 2.50736472e+01 10 -1.74156733e+01 6.46574835e+00 1.38597791e+01 | -1.74156733e+01 6.46574835e+00 1.38597791e+01 11 -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 | -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 12 1.66247976e+01 8.94100341e+00 -3.74171309e+00 | 1.66247976e+01 8.94100341e+00 -3.74171309e+00 13 2.18109195e+01 -1.04500172e+01 2.50736472e+01 | 2.18109195e+01 -1.04500172e+01 2.50736472e+01 14 -1.74156733e+01 6.46574835e+00 1.38597791e+01 | -1.74156733e+01 6.46574835e+00 1.38597791e+01 15 -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 | -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 16 1.66247976e+01 8.94100341e+00 -3.74171309e+00 | 1.66247976e+01 8.94100341e+00 -3.74171309e+00 17 2.18109195e+01 -1.04500172e+01 2.50736472e+01 | 2.18109195e+01 -1.04500172e+01 2.50736472e+01 18 -1.74156733e+01 6.46574835e+00 1.38597791e+01 | -1.74156733e+01 6.46574835e+00 1.38597791e+01 19 -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 | -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 20 1.66247976e+01 8.94100341e+00 -3.74171309e+00 | 1.66247976e+01 8.94100341e+00 -3.74171309e+00 21 2.18109195e+01 -1.04500172e+01 2.50736472e+01 | 2.18109195e+01 -1.04500172e+01 2.50736472e+01 22 -1.74156733e+01 6.46574835e+00 1.38597791e+01 | -1.74156733e+01 6.46574835e+00 1.38597791e+01 23 -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 | -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 24 1.66247976e+01 8.94100341e+00 -3.74171309e+00 | 1.66247976e+01 8.94100341e+00 -3.74171309e+00 25 2.18109195e+01 -1.04500172e+01 2.50736472e+01 | 2.18109195e+01 -1.04500172e+01 2.50736472e+01 26 -1.74156733e+01 6.46574835e+00 1.38597791e+01 | -1.74156733e+01 6.46574835e+00 1.38597791e+01 27 -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 | -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 28 1.66247976e+01 8.94100341e+00 -3.74171309e+00 | 1.66247976e+01 8.94100341e+00 -3.74171309e+00 29 2.18109195e+01 -1.04500172e+01 2.50736472e+01 | 2.18109195e+01 -1.04500172e+01 2.50736472e+01 30 -1.74156733e+01 6.46574835e+00 1.38597791e+01 | -1.74156733e+01 6.46574835e+00 1.38597791e+01 31 -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 | -2.10200439e+01 -4.95673455e+00 -3.51917133e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = TTF (Configuration in file "config-NiPd-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)) = 69.66964646985147 2^p V(r_1,...,r_N) = 69.66964646985146 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 -2.50620636e+01 -1.99287165e+01 -1.86809590e+01 | -2.50620636e+01 -1.99287165e+01 -1.86809590e+01 1 3.46224536e+01 1.07546735e+01 -3.96765990e+01 | 3.46224536e+01 1.07546735e+01 -3.96765990e+01 2 1.34565035e+01 1.48636435e+01 2.94539640e+01 | 1.34565035e+01 1.48636435e+01 2.94539640e+01 3 -2.30168935e+01 -5.68960041e+00 2.89035939e+01 | -2.30168935e+01 -5.68960041e+00 2.89035939e+01 4 -2.50620636e+01 -1.99287165e+01 -1.86809590e+01 | -2.50620636e+01 -1.99287165e+01 -1.86809590e+01 5 3.46224536e+01 1.07546735e+01 -3.96765990e+01 | 3.46224536e+01 1.07546735e+01 -3.96765990e+01 6 1.34565035e+01 1.48636435e+01 2.94539640e+01 | 1.34565035e+01 1.48636435e+01 2.94539640e+01 7 -2.30168935e+01 -5.68960041e+00 2.89035939e+01 | -2.30168935e+01 -5.68960041e+00 2.89035939e+01 8 -2.50620636e+01 -1.99287165e+01 -1.86809590e+01 | -2.50620636e+01 -1.99287165e+01 -1.86809590e+01 9 3.46224536e+01 1.07546735e+01 -3.96765990e+01 | 3.46224536e+01 1.07546735e+01 -3.96765990e+01 10 1.34565035e+01 1.48636435e+01 2.94539640e+01 | 1.34565035e+01 1.48636435e+01 2.94539640e+01 11 -2.30168935e+01 -5.68960041e+00 2.89035939e+01 | -2.30168935e+01 -5.68960041e+00 2.89035939e+01 12 -2.50620636e+01 -1.99287165e+01 -1.86809590e+01 | -2.50620636e+01 -1.99287165e+01 -1.86809590e+01 13 3.46224536e+01 1.07546735e+01 -3.96765990e+01 | 3.46224536e+01 1.07546735e+01 -3.96765990e+01 14 1.34565035e+01 1.48636435e+01 2.94539640e+01 | 1.34565035e+01 1.48636435e+01 2.94539640e+01 15 -2.30168935e+01 -5.68960041e+00 2.89035939e+01 | -2.30168935e+01 -5.68960041e+00 2.89035939e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = TFT (Configuration in file "config-NiPd-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)) = 43.32948469841113 2^p V(r_1,...,r_N) = 43.32948469841116 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 1.07320890e+01 -1.57147874e+01 5.23779221e+00 | 1.07320890e+01 -1.57147874e+01 5.23779221e+00 1 -3.07359480e+01 1.68129621e+01 -2.80643942e+01 | -3.07359480e+01 1.68129621e+01 -2.80643942e+01 2 -1.54416353e+01 -1.66398384e+01 -9.18699385e+00 | -1.54416353e+01 -1.66398384e+01 -9.18699385e+00 3 3.54454943e+01 1.55416638e+01 3.20135959e+01 | 3.54454943e+01 1.55416638e+01 3.20135959e+01 4 1.07320890e+01 -1.57147874e+01 5.23779221e+00 | 1.07320890e+01 -1.57147874e+01 5.23779221e+00 5 -3.07359480e+01 1.68129621e+01 -2.80643942e+01 | -3.07359480e+01 1.68129621e+01 -2.80643942e+01 6 -1.54416353e+01 -1.66398384e+01 -9.18699385e+00 | -1.54416353e+01 -1.66398384e+01 -9.18699385e+00 7 3.54454943e+01 1.55416638e+01 3.20135959e+01 | 3.54454943e+01 1.55416638e+01 3.20135959e+01 8 1.07320890e+01 -1.57147874e+01 5.23779221e+00 | 1.07320890e+01 -1.57147874e+01 5.23779221e+00 9 -3.07359480e+01 1.68129621e+01 -2.80643942e+01 | -3.07359480e+01 1.68129621e+01 -2.80643942e+01 10 -1.54416353e+01 -1.66398384e+01 -9.18699385e+00 | -1.54416353e+01 -1.66398384e+01 -9.18699385e+00 11 3.54454943e+01 1.55416638e+01 3.20135959e+01 | 3.54454943e+01 1.55416638e+01 3.20135959e+01 12 1.07320890e+01 -1.57147874e+01 5.23779221e+00 | 1.07320890e+01 -1.57147874e+01 5.23779221e+00 13 -3.07359480e+01 1.68129621e+01 -2.80643942e+01 | -3.07359480e+01 1.68129621e+01 -2.80643942e+01 14 -1.54416353e+01 -1.66398384e+01 -9.18699385e+00 | -1.54416353e+01 -1.66398384e+01 -9.18699385e+00 15 3.54454943e+01 1.55416638e+01 3.20135959e+01 | 3.54454943e+01 1.55416638e+01 3.20135959e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = TFF (Configuration in file "config-NiPd-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)) = -4.628019583353469 2^p V(r_1,...,r_N) = -4.628019583353479 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 -7.03145520e+00 -1.69029212e+01 -1.19203203e+01 | -7.03145520e+00 -1.69029212e+01 -1.19203203e+01 1 5.60475497e+00 1.92134418e+01 -1.09560496e+01 | 5.60475497e+00 1.92134418e+01 -1.09560496e+01 2 3.40914165e+00 -7.61570056e+00 1.40284157e+01 | 3.40914165e+00 -7.61570056e+00 1.40284157e+01 3 -1.98244143e+00 5.30517996e+00 8.84795423e+00 | -1.98244143e+00 5.30517996e+00 8.84795423e+00 4 -7.03145520e+00 -1.69029212e+01 -1.19203203e+01 | -7.03145520e+00 -1.69029212e+01 -1.19203203e+01 5 5.60475497e+00 1.92134418e+01 -1.09560496e+01 | 5.60475497e+00 1.92134418e+01 -1.09560496e+01 6 3.40914165e+00 -7.61570056e+00 1.40284157e+01 | 3.40914165e+00 -7.61570056e+00 1.40284157e+01 7 -1.98244143e+00 5.30517996e+00 8.84795423e+00 | -1.98244143e+00 5.30517996e+00 8.84795423e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = FTT (Configuration in file "config-NiPd-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)) = 108.92112106925583 2^p V(r_1,...,r_N) = 108.92112106925585 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 -6.33702669e+01 1.72253620e+01 -2.95881410e+01 | -6.33702669e+01 1.72253620e+01 -2.95881410e+01 1 2.37608976e+01 -2.77700161e+01 -2.32365964e+01 | 2.37608976e+01 -2.77700161e+01 -2.32365964e+01 2 6.04843357e+01 2.13167172e+01 4.93263805e+01 | 6.04843357e+01 2.13167172e+01 4.93263805e+01 3 -2.08749663e+01 -1.07720630e+01 3.49835686e+00 | -2.08749663e+01 -1.07720630e+01 3.49835686e+00 4 -6.33702669e+01 1.72253620e+01 -2.95881410e+01 | -6.33702669e+01 1.72253620e+01 -2.95881410e+01 5 2.37608976e+01 -2.77700161e+01 -2.32365964e+01 | 2.37608976e+01 -2.77700161e+01 -2.32365964e+01 6 6.04843357e+01 2.13167172e+01 4.93263805e+01 | 6.04843357e+01 2.13167172e+01 4.93263805e+01 7 -2.08749663e+01 -1.07720630e+01 3.49835686e+00 | -2.08749663e+01 -1.07720630e+01 3.49835686e+00 8 -6.33702669e+01 1.72253620e+01 -2.95881410e+01 | -6.33702669e+01 1.72253620e+01 -2.95881410e+01 9 2.37608976e+01 -2.77700161e+01 -2.32365964e+01 | 2.37608976e+01 -2.77700161e+01 -2.32365964e+01 10 6.04843357e+01 2.13167172e+01 4.93263805e+01 | 6.04843357e+01 2.13167172e+01 4.93263805e+01 11 -2.08749663e+01 -1.07720630e+01 3.49835686e+00 | -2.08749663e+01 -1.07720630e+01 3.49835686e+00 12 -6.33702669e+01 1.72253620e+01 -2.95881410e+01 | -6.33702669e+01 1.72253620e+01 -2.95881410e+01 13 2.37608976e+01 -2.77700161e+01 -2.32365964e+01 | 2.37608976e+01 -2.77700161e+01 -2.32365964e+01 14 6.04843357e+01 2.13167172e+01 4.93263805e+01 | 6.04843357e+01 2.13167172e+01 4.93263805e+01 15 -2.08749663e+01 -1.07720630e+01 3.49835686e+00 | -2.08749663e+01 -1.07720630e+01 3.49835686e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = FTF (Configuration in file "config-NiPd-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)) = 6.916177832335936 2^p V(r_1,...,r_N) = 6.916177832335925 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 -1.71044508e+01 -7.77278601e+00 -1.18001857e+01 | -1.71044508e+01 -7.77278601e+00 -1.18001857e+01 1 1.38271712e+01 8.31553377e+00 -9.91332259e+00 | 1.38271712e+01 8.31553377e+00 -9.91332259e+00 2 2.63429362e+01 -1.47998401e+01 1.28711365e+01 | 2.63429362e+01 -1.47998401e+01 1.28711365e+01 3 -2.30656566e+01 1.42570924e+01 8.84237187e+00 | -2.30656566e+01 1.42570924e+01 8.84237187e+00 4 -1.71044508e+01 -7.77278601e+00 -1.18001857e+01 | -1.71044508e+01 -7.77278601e+00 -1.18001857e+01 5 1.38271712e+01 8.31553377e+00 -9.91332259e+00 | 1.38271712e+01 8.31553377e+00 -9.91332259e+00 6 2.63429362e+01 -1.47998401e+01 1.28711365e+01 | 2.63429362e+01 -1.47998401e+01 1.28711365e+01 7 -2.30656566e+01 1.42570924e+01 8.84237187e+00 | -2.30656566e+01 1.42570924e+01 8.84237187e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Pd, PBC = FFT (Configuration in file "config-NiPd-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)) = 80.84721444788612 2^p V(r_1,...,r_N) = 80.84721444788609 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 -3.61097227e+01 -5.51478030e+01 2.94722848e+01 | -3.61097227e+01 -5.51478030e+01 2.94722848e+01 1 5.44885209e+01 5.14796612e+01 2.46066666e+01 | 5.44885209e+01 5.14796612e+01 2.46066666e+01 2 5.70191959e+01 -5.10029143e+01 -1.96158293e+01 | 5.70191959e+01 -5.10029143e+01 -1.96158293e+01 3 -7.53979941e+01 5.46710560e+01 -3.44631220e+01 | -7.53979941e+01 5.46710560e+01 -3.44631220e+01 4 -3.61097227e+01 -5.51478030e+01 2.94722848e+01 | -3.61097227e+01 -5.51478030e+01 2.94722848e+01 5 5.44885209e+01 5.14796612e+01 2.46066666e+01 | 5.44885209e+01 5.14796612e+01 2.46066666e+01 6 5.70191959e+01 -5.10029143e+01 -1.96158293e+01 | 5.70191959e+01 -5.10029143e+01 -1.96158293e+01 7 -7.53979941e+01 5.46710560e+01 -3.44631220e+01 | -7.53979941e+01 5.46710560e+01 -3.44631220e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.