!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 Supported species : Ni Ti 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)) = -5.255655764631806 2^p V(r_1,...,r_N) = -5.255655764631797 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 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 1 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 2 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 3 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 4 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 5 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 6 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 7 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 8 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 9 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 10 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 11 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 12 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 13 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 14 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 15 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 16 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 17 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 18 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 19 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 20 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 21 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 22 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 23 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 24 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 25 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 26 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 27 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+00 28 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 | 1.54241129e+01 -1.09512284e+01 -2.73674080e+00 29 -1.95913721e+01 9.54049306e+00 3.17418527e+00 | -1.95913721e+01 9.54049306e+00 3.17418527e+00 30 -1.09778425e+01 4.59890345e+00 -5.31646407e+00 | -1.09778425e+01 4.59890345e+00 -5.31646407e+00 31 1.51451017e+01 -3.18816807e+00 4.87901960e+00 | 1.51451017e+01 -3.18816807e+00 4.87901960e+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)) = 16.774042793717403 2^p V(r_1,...,r_N) = 16.774042793717427 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 2.02351095e+01 2.40601357e+01 -1.60163043e+01 | 2.02351095e+01 2.40601357e+01 -1.60163043e+01 1 -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 | -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 2 -1.28643776e+01 -7.39453135e+00 1.24201075e+01 | -1.28643776e+01 -7.39453135e+00 1.24201075e+01 3 1.81132232e+01 -1.69332348e+00 2.03645802e+01 | 1.81132232e+01 -1.69332348e+00 2.03645802e+01 4 2.02351095e+01 2.40601357e+01 -1.60163043e+01 | 2.02351095e+01 2.40601357e+01 -1.60163043e+01 5 -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 | -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 6 -1.28643776e+01 -7.39453135e+00 1.24201075e+01 | -1.28643776e+01 -7.39453135e+00 1.24201075e+01 7 1.81132232e+01 -1.69332348e+00 2.03645802e+01 | 1.81132232e+01 -1.69332348e+00 2.03645802e+01 8 2.02351095e+01 2.40601357e+01 -1.60163043e+01 | 2.02351095e+01 2.40601357e+01 -1.60163043e+01 9 -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 | -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 10 -1.28643776e+01 -7.39453135e+00 1.24201075e+01 | -1.28643776e+01 -7.39453135e+00 1.24201075e+01 11 1.81132232e+01 -1.69332348e+00 2.03645802e+01 | 1.81132232e+01 -1.69332348e+00 2.03645802e+01 12 2.02351095e+01 2.40601357e+01 -1.60163043e+01 | 2.02351095e+01 2.40601357e+01 -1.60163043e+01 13 -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 | -2.54839551e+01 -1.49722809e+01 -1.67683833e+01 14 -1.28643776e+01 -7.39453135e+00 1.24201075e+01 | -1.28643776e+01 -7.39453135e+00 1.24201075e+01 15 1.81132232e+01 -1.69332348e+00 2.03645802e+01 | 1.81132232e+01 -1.69332348e+00 2.03645802e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.697335111243679 2^p V(r_1,...,r_N) = 2.6973351112436204 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 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 | 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 1 -1.37999385e+01 1.22361631e+01 -2.52766997e+00 | -1.37999385e+01 1.22361631e+01 -2.52766997e+00 2 -1.47146143e+01 -1.71322599e+01 5.66140043e+00 | -1.47146143e+01 -1.71322599e+01 5.66140043e+00 3 1.88660850e+01 2.03874995e+01 7.80195296e+00 | 1.88660850e+01 2.03874995e+01 7.80195296e+00 4 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 | 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 5 -1.37999385e+01 1.22361631e+01 -2.52766997e+00 | -1.37999385e+01 1.22361631e+01 -2.52766997e+00 6 -1.47146143e+01 -1.71322599e+01 5.66140043e+00 | -1.47146143e+01 -1.71322599e+01 5.66140043e+00 7 1.88660850e+01 2.03874995e+01 7.80195296e+00 | 1.88660850e+01 2.03874995e+01 7.80195296e+00 8 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 | 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 9 -1.37999385e+01 1.22361631e+01 -2.52766997e+00 | -1.37999385e+01 1.22361631e+01 -2.52766997e+00 10 -1.47146143e+01 -1.71322599e+01 5.66140043e+00 | -1.47146143e+01 -1.71322599e+01 5.66140043e+00 11 1.88660850e+01 2.03874995e+01 7.80195296e+00 | 1.88660850e+01 2.03874995e+01 7.80195296e+00 12 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 | 9.64846774e+00 -1.54914027e+01 -1.09356834e+01 13 -1.37999385e+01 1.22361631e+01 -2.52766997e+00 | -1.37999385e+01 1.22361631e+01 -2.52766997e+00 14 -1.47146143e+01 -1.71322599e+01 5.66140043e+00 | -1.47146143e+01 -1.71322599e+01 5.66140043e+00 15 1.88660850e+01 2.03874995e+01 7.80195296e+00 | 1.88660850e+01 2.03874995e+01 7.80195296e+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)) = -1.1608732681316734 2^p V(r_1,...,r_N) = -1.1608732681316805 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 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 | 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 1 -1.18724092e+01 1.39537607e+01 -9.69033606e+00 | -1.18724092e+01 1.39537607e+01 -9.69033606e+00 2 -9.87422621e+00 -1.22061365e+01 1.03613997e+01 | -9.87422621e+00 -1.22061365e+01 1.03613997e+01 3 1.18200480e+01 1.49106392e+01 1.06778112e+01 | 1.18200480e+01 1.49106392e+01 1.06778112e+01 4 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 | 9.92658738e+00 -1.66582634e+01 -1.13488749e+01 5 -1.18724092e+01 1.39537607e+01 -9.69033606e+00 | -1.18724092e+01 1.39537607e+01 -9.69033606e+00 6 -9.87422621e+00 -1.22061365e+01 1.03613997e+01 | -9.87422621e+00 -1.22061365e+01 1.03613997e+01 7 1.18200480e+01 1.49106392e+01 1.06778112e+01 | 1.18200480e+01 1.49106392e+01 1.06778112e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3.484220702720805 2^p V(r_1,...,r_N) = 3.4842207027207635 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 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 1 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 2 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 3 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 4 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 5 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 6 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 7 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 8 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 9 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 10 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 11 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 12 -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 | -1.21454668e+01 -3.76299554e-01 -4.85452978e+00 13 1.17066814e+01 -1.51365047e+01 1.11373687e+01 | 1.17066814e+01 -1.51365047e+01 1.11373687e+01 14 1.32955861e+01 1.81240043e+01 -1.55432883e+01 | 1.32955861e+01 1.81240043e+01 -1.55432883e+01 15 -1.28568006e+01 -2.61120003e+00 9.26044931e+00 | -1.28568006e+01 -2.61120003e+00 9.26044931e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.447499311672898 2^p V(r_1,...,r_N) = 12.447499311672937 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 -3.18513220e+01 -1.46313663e+01 -1.67729244e+01 | -3.18513220e+01 -1.46313663e+01 -1.67729244e+01 1 2.62730154e+01 1.90556567e+01 -1.44897441e+01 | 2.62730154e+01 1.90556567e+01 -1.44897441e+01 2 1.73017729e+01 -4.95143411e+00 1.74533028e+01 | 1.73017729e+01 -4.95143411e+00 1.74533028e+01 3 -1.17234662e+01 5.27143718e-01 1.38093657e+01 | -1.17234662e+01 5.27143718e-01 1.38093657e+01 4 -3.18513220e+01 -1.46313663e+01 -1.67729244e+01 | -3.18513220e+01 -1.46313663e+01 -1.67729244e+01 5 2.62730154e+01 1.90556567e+01 -1.44897441e+01 | 2.62730154e+01 1.90556567e+01 -1.44897441e+01 6 1.73017729e+01 -4.95143411e+00 1.74533028e+01 | 1.73017729e+01 -4.95143411e+00 1.74533028e+01 7 -1.17234662e+01 5.27143718e-01 1.38093657e+01 | -1.17234662e+01 5.27143718e-01 1.38093657e+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)) = -9.53107389417457 2^p V(r_1,...,r_N) = -9.531073894174561 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 -8.22299400e+00 -9.68392040e+00 5.32703695e+00 | -8.22299400e+00 -9.68392040e+00 5.32703695e+00 1 7.81045591e+00 1.18585521e+01 -7.47188926e+00 | 7.81045591e+00 1.18585521e+01 -7.47188926e+00 2 6.17516582e+00 -1.02246483e+01 4.23018873e+00 | 6.17516582e+00 -1.02246483e+01 4.23018873e+00 3 -5.76262773e+00 8.05001660e+00 -2.08533642e+00 | -5.76262773e+00 8.05001660e+00 -2.08533642e+00 4 -8.22299400e+00 -9.68392040e+00 5.32703695e+00 | -8.22299400e+00 -9.68392040e+00 5.32703695e+00 5 7.81045591e+00 1.18585521e+01 -7.47188926e+00 | 7.81045591e+00 1.18585521e+01 -7.47188926e+00 6 6.17516582e+00 -1.02246483e+01 4.23018873e+00 | 6.17516582e+00 -1.02246483e+01 4.23018873e+00 7 -5.76262773e+00 8.05001660e+00 -2.08533642e+00 | -5.76262773e+00 8.05001660e+00 -2.08533642e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 192.68130728166744 2^p V(r_1,...,r_N) = 192.68130728166778 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 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 1 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 2 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 3 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 4 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 5 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 6 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 7 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 8 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 9 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 10 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 11 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 12 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 13 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 14 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 15 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 16 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 17 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 18 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 19 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 20 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 21 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 22 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 23 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 24 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 25 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 26 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 27 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 28 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 | 7.67432994e+00 -4.25832193e+00 -9.50237008e+00 29 -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 | -5.86829144e+00 -1.08821165e+00 -4.45899942e+00 30 -5.72394394e+00 -1.27805028e+00 7.62684285e+00 | -5.72394394e+00 -1.27805028e+00 7.62684285e+00 31 3.91790544e+00 6.62458386e+00 6.33452665e+00 | 3.91790544e+00 6.62458386e+00 6.33452665e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 144.08495293955878 2^p V(r_1,...,r_N) = 144.08495293955875 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 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 | 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 1 -2.03385543e+01 1.79970840e+01 -3.56479608e+01 | -2.03385543e+01 1.79970840e+01 -3.56479608e+01 2 -1.71327148e+01 -2.01961979e+01 3.50754921e+01 | -1.71327148e+01 -2.01961979e+01 3.50754921e+01 3 2.31849162e+01 1.79385460e+01 3.34798510e+01 | 2.31849162e+01 1.79385460e+01 3.34798510e+01 4 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 | 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 5 -2.03385543e+01 1.79970840e+01 -3.56479608e+01 | -2.03385543e+01 1.79970840e+01 -3.56479608e+01 6 -1.71327148e+01 -2.01961979e+01 3.50754921e+01 | -1.71327148e+01 -2.01961979e+01 3.50754921e+01 7 2.31849162e+01 1.79385460e+01 3.34798510e+01 | 2.31849162e+01 1.79385460e+01 3.34798510e+01 8 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 | 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 9 -2.03385543e+01 1.79970840e+01 -3.56479608e+01 | -2.03385543e+01 1.79970840e+01 -3.56479608e+01 10 -1.71327148e+01 -2.01961979e+01 3.50754921e+01 | -1.71327148e+01 -2.01961979e+01 3.50754921e+01 11 2.31849162e+01 1.79385460e+01 3.34798510e+01 | 2.31849162e+01 1.79385460e+01 3.34798510e+01 12 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 | 1.42863529e+01 -1.57394321e+01 -3.29073824e+01 13 -2.03385543e+01 1.79970840e+01 -3.56479608e+01 | -2.03385543e+01 1.79970840e+01 -3.56479608e+01 14 -1.71327148e+01 -2.01961979e+01 3.50754921e+01 | -1.71327148e+01 -2.01961979e+01 3.50754921e+01 15 2.31849162e+01 1.79385460e+01 3.34798510e+01 | 2.31849162e+01 1.79385460e+01 3.34798510e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 91.35710002723437 2^p V(r_1,...,r_N) = 91.35710002723452 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 -4.35071618e+00 -2.62609891e+01 4.72508285e+00 | -4.35071618e+00 -2.62609891e+01 4.72508285e+00 1 -1.27103099e+01 2.48487392e+01 8.11483333e+00 | -1.27103099e+01 2.48487392e+01 8.11483333e+00 2 9.08464451e+00 -2.46077790e+01 -5.46980191e+00 | 9.08464451e+00 -2.46077790e+01 -5.46980191e+00 3 7.97638157e+00 2.60200289e+01 -7.37011427e+00 | 7.97638157e+00 2.60200289e+01 -7.37011427e+00 4 -4.35071618e+00 -2.62609891e+01 4.72508285e+00 | -4.35071618e+00 -2.62609891e+01 4.72508285e+00 5 -1.27103099e+01 2.48487392e+01 8.11483333e+00 | -1.27103099e+01 2.48487392e+01 8.11483333e+00 6 9.08464451e+00 -2.46077790e+01 -5.46980191e+00 | 9.08464451e+00 -2.46077790e+01 -5.46980191e+00 7 7.97638157e+00 2.60200289e+01 -7.37011427e+00 | 7.97638157e+00 2.60200289e+01 -7.37011427e+00 8 -4.35071618e+00 -2.62609891e+01 4.72508285e+00 | -4.35071618e+00 -2.62609891e+01 4.72508285e+00 9 -1.27103099e+01 2.48487392e+01 8.11483333e+00 | -1.27103099e+01 2.48487392e+01 8.11483333e+00 10 9.08464451e+00 -2.46077790e+01 -5.46980191e+00 | 9.08464451e+00 -2.46077790e+01 -5.46980191e+00 11 7.97638157e+00 2.60200289e+01 -7.37011427e+00 | 7.97638157e+00 2.60200289e+01 -7.37011427e+00 12 -4.35071618e+00 -2.62609891e+01 4.72508285e+00 | -4.35071618e+00 -2.62609891e+01 4.72508285e+00 13 -1.27103099e+01 2.48487392e+01 8.11483333e+00 | -1.27103099e+01 2.48487392e+01 8.11483333e+00 14 9.08464451e+00 -2.46077790e+01 -5.46980191e+00 | 9.08464451e+00 -2.46077790e+01 -5.46980191e+00 15 7.97638157e+00 2.60200289e+01 -7.37011427e+00 | 7.97638157e+00 2.60200289e+01 -7.37011427e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.889497762810535 2^p V(r_1,...,r_N) = 27.88949776281052 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 -1.54666101e+00 -1.58396618e+01 -1.82659931e+01 | -1.54666101e+00 -1.58396618e+01 -1.82659931e+01 1 -6.02308436e-01 1.20409879e+01 -1.19508906e+01 | -6.02308436e-01 1.20409879e+01 -1.19508906e+01 2 -6.28211431e+00 -2.09872876e+01 1.70543676e+01 | -6.28211431e+00 -2.09872876e+01 1.70543676e+01 3 8.43108375e+00 2.47859616e+01 1.31625160e+01 | 8.43108375e+00 2.47859616e+01 1.31625160e+01 4 -1.54666101e+00 -1.58396618e+01 -1.82659931e+01 | -1.54666101e+00 -1.58396618e+01 -1.82659931e+01 5 -6.02308436e-01 1.20409879e+01 -1.19508906e+01 | -6.02308436e-01 1.20409879e+01 -1.19508906e+01 6 -6.28211431e+00 -2.09872876e+01 1.70543676e+01 | -6.28211431e+00 -2.09872876e+01 1.70543676e+01 7 8.43108375e+00 2.47859616e+01 1.31625160e+01 | 8.43108375e+00 2.47859616e+01 1.31625160e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 187.14907910549553 2^p V(r_1,...,r_N) = 187.14907910549573 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 -3.17606238e+01 2.07420994e+00 1.31434318e+01 | -3.17606238e+01 2.07420994e+00 1.31434318e+01 1 3.18891373e+01 8.66269089e+00 -9.92592948e+00 | 3.18891373e+01 8.66269089e+00 -9.92592948e+00 2 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 | 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 3 -3.68390275e+01 3.93155852e+00 -2.06705342e+00 | -3.68390275e+01 3.93155852e+00 -2.06705342e+00 4 -3.17606238e+01 2.07420994e+00 1.31434318e+01 | -3.17606238e+01 2.07420994e+00 1.31434318e+01 5 3.18891373e+01 8.66269089e+00 -9.92592948e+00 | 3.18891373e+01 8.66269089e+00 -9.92592948e+00 6 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 | 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 7 -3.68390275e+01 3.93155852e+00 -2.06705342e+00 | -3.68390275e+01 3.93155852e+00 -2.06705342e+00 8 -3.17606238e+01 2.07420994e+00 1.31434318e+01 | -3.17606238e+01 2.07420994e+00 1.31434318e+01 9 3.18891373e+01 8.66269089e+00 -9.92592948e+00 | 3.18891373e+01 8.66269089e+00 -9.92592948e+00 10 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 | 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 11 -3.68390275e+01 3.93155852e+00 -2.06705342e+00 | -3.68390275e+01 3.93155852e+00 -2.06705342e+00 12 -3.17606238e+01 2.07420994e+00 1.31434318e+01 | -3.17606238e+01 2.07420994e+00 1.31434318e+01 13 3.18891373e+01 8.66269089e+00 -9.92592948e+00 | 3.18891373e+01 8.66269089e+00 -9.92592948e+00 14 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 | 3.67105140e+01 -1.46684593e+01 -1.15044895e+00 15 -3.68390275e+01 3.93155852e+00 -2.06705342e+00 | -3.68390275e+01 3.93155852e+00 -2.06705342e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57.189288340613615 2^p V(r_1,...,r_N) = 57.1892883406136 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 -2.25944986e+01 4.21641180e+00 -2.22393966e+01 | -2.25944986e+01 4.21641180e+00 -2.22393966e+01 1 3.07031864e+01 -2.67480022e-01 -2.70267907e+01 | 3.07031864e+01 -2.67480022e-01 -2.70267907e+01 2 2.18308738e+01 -7.23390051e+00 2.12740815e+01 | 2.18308738e+01 -7.23390051e+00 2.12740815e+01 3 -2.99395616e+01 3.28496872e+00 2.79921057e+01 | -2.99395616e+01 3.28496872e+00 2.79921057e+01 4 -2.25944986e+01 4.21641180e+00 -2.22393966e+01 | -2.25944986e+01 4.21641180e+00 -2.22393966e+01 5 3.07031864e+01 -2.67480022e-01 -2.70267907e+01 | 3.07031864e+01 -2.67480022e-01 -2.70267907e+01 6 2.18308738e+01 -7.23390051e+00 2.12740815e+01 | 2.18308738e+01 -7.23390051e+00 2.12740815e+01 7 -2.99395616e+01 3.28496872e+00 2.79921057e+01 | -2.99395616e+01 3.28496872e+00 2.79921057e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.374761850218537 2^p V(r_1,...,r_N) = 25.374761850218555 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 -1.63217237e+01 -1.95166644e+01 4.97823167e+00 | -1.63217237e+01 -1.95166644e+01 4.97823167e+00 1 2.19480599e+01 1.65442138e+01 5.91922395e+00 | 2.19480599e+01 1.65442138e+01 5.91922395e+00 2 1.23308238e+01 -1.12977526e+01 -5.72588630e+00 | 1.23308238e+01 -1.12977526e+01 -5.72588630e+00 3 -1.79571600e+01 1.42702032e+01 -5.17156933e+00 | -1.79571600e+01 1.42702032e+01 -5.17156933e+00 4 -1.63217237e+01 -1.95166644e+01 4.97823167e+00 | -1.63217237e+01 -1.95166644e+01 4.97823167e+00 5 2.19480599e+01 1.65442138e+01 5.91922395e+00 | 2.19480599e+01 1.65442138e+01 5.91922395e+00 6 1.23308238e+01 -1.12977526e+01 -5.72588630e+00 | 1.23308238e+01 -1.12977526e+01 -5.72588630e+00 7 -1.79571600e+01 1.42702032e+01 -5.17156933e+00 | -1.79571600e+01 1.42702032e+01 -5.17156933e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TTT (Configuration in file "config-NiTi-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)) = 18.453146629603165 2^p V(r_1,...,r_N) = 18.453146629603285 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 -1.21770618e+01 8.86173373e+00 4.68927966e+00 | -1.21770618e+01 8.86173373e+00 4.68927966e+00 1 1.02460790e+01 -1.30694957e+01 3.47236501e+00 | 1.02460790e+01 -1.30694957e+01 3.47236501e+00 2 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 | 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 3 -2.39115073e+00 7.80825536e+00 -4.77492502e+00 | -2.39115073e+00 7.80825536e+00 -4.77492502e+00 4 -1.21770618e+01 8.86173373e+00 4.68927966e+00 | -1.21770618e+01 8.86173373e+00 4.68927966e+00 5 1.02460790e+01 -1.30694957e+01 3.47236501e+00 | 1.02460790e+01 -1.30694957e+01 3.47236501e+00 6 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 | 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 7 -2.39115073e+00 7.80825536e+00 -4.77492502e+00 | -2.39115073e+00 7.80825536e+00 -4.77492502e+00 8 -1.21770618e+01 8.86173373e+00 4.68927966e+00 | -1.21770618e+01 8.86173373e+00 4.68927966e+00 9 1.02460790e+01 -1.30694957e+01 3.47236501e+00 | 1.02460790e+01 -1.30694957e+01 3.47236501e+00 10 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 | 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 11 -2.39115073e+00 7.80825536e+00 -4.77492502e+00 | -2.39115073e+00 7.80825536e+00 -4.77492502e+00 12 -1.21770618e+01 8.86173373e+00 4.68927966e+00 | -1.21770618e+01 8.86173373e+00 4.68927966e+00 13 1.02460790e+01 -1.30694957e+01 3.47236501e+00 | 1.02460790e+01 -1.30694957e+01 3.47236501e+00 14 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 | 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 15 -2.39115073e+00 7.80825536e+00 -4.77492502e+00 | -2.39115073e+00 7.80825536e+00 -4.77492502e+00 16 -1.21770618e+01 8.86173373e+00 4.68927966e+00 | -1.21770618e+01 8.86173373e+00 4.68927966e+00 17 1.02460790e+01 -1.30694957e+01 3.47236501e+00 | 1.02460790e+01 -1.30694957e+01 3.47236501e+00 18 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 | 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 19 -2.39115073e+00 7.80825536e+00 -4.77492502e+00 | -2.39115073e+00 7.80825536e+00 -4.77492502e+00 20 -1.21770618e+01 8.86173373e+00 4.68927966e+00 | -1.21770618e+01 8.86173373e+00 4.68927966e+00 21 1.02460790e+01 -1.30694957e+01 3.47236501e+00 | 1.02460790e+01 -1.30694957e+01 3.47236501e+00 22 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 | 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 23 -2.39115073e+00 7.80825536e+00 -4.77492502e+00 | -2.39115073e+00 7.80825536e+00 -4.77492502e+00 24 -1.21770618e+01 8.86173373e+00 4.68927966e+00 | -1.21770618e+01 8.86173373e+00 4.68927966e+00 25 1.02460790e+01 -1.30694957e+01 3.47236501e+00 | 1.02460790e+01 -1.30694957e+01 3.47236501e+00 26 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 | 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 27 -2.39115073e+00 7.80825536e+00 -4.77492502e+00 | -2.39115073e+00 7.80825536e+00 -4.77492502e+00 28 -1.21770618e+01 8.86173373e+00 4.68927966e+00 | -1.21770618e+01 8.86173373e+00 4.68927966e+00 29 1.02460790e+01 -1.30694957e+01 3.47236501e+00 | 1.02460790e+01 -1.30694957e+01 3.47236501e+00 30 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 | 4.32213353e+00 -3.60049338e+00 -3.38671965e+00 31 -2.39115073e+00 7.80825536e+00 -4.77492502e+00 | -2.39115073e+00 7.80825536e+00 -4.77492502e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TTF (Configuration in file "config-NiTi-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)) = 13.500328061199264 2^p V(r_1,...,r_N) = 13.500328061199243 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 -1.27429506e+01 -1.05431518e+01 -1.01850791e+01 | -1.27429506e+01 -1.05431518e+01 -1.01850791e+01 1 1.26522845e+01 1.36868469e+00 -2.25965135e+01 | 1.26522845e+01 1.36868469e+00 -2.25965135e+01 2 9.81804230e+00 1.25386039e+01 1.30716312e+01 | 9.81804230e+00 1.25386039e+01 1.30716312e+01 3 -9.72737622e+00 -3.36413678e+00 1.97099615e+01 | -9.72737622e+00 -3.36413678e+00 1.97099615e+01 4 -1.27429506e+01 -1.05431518e+01 -1.01850791e+01 | -1.27429506e+01 -1.05431518e+01 -1.01850791e+01 5 1.26522845e+01 1.36868469e+00 -2.25965135e+01 | 1.26522845e+01 1.36868469e+00 -2.25965135e+01 6 9.81804230e+00 1.25386039e+01 1.30716312e+01 | 9.81804230e+00 1.25386039e+01 1.30716312e+01 7 -9.72737622e+00 -3.36413678e+00 1.97099615e+01 | -9.72737622e+00 -3.36413678e+00 1.97099615e+01 8 -1.27429506e+01 -1.05431518e+01 -1.01850791e+01 | -1.27429506e+01 -1.05431518e+01 -1.01850791e+01 9 1.26522845e+01 1.36868469e+00 -2.25965135e+01 | 1.26522845e+01 1.36868469e+00 -2.25965135e+01 10 9.81804230e+00 1.25386039e+01 1.30716312e+01 | 9.81804230e+00 1.25386039e+01 1.30716312e+01 11 -9.72737622e+00 -3.36413678e+00 1.97099615e+01 | -9.72737622e+00 -3.36413678e+00 1.97099615e+01 12 -1.27429506e+01 -1.05431518e+01 -1.01850791e+01 | -1.27429506e+01 -1.05431518e+01 -1.01850791e+01 13 1.26522845e+01 1.36868469e+00 -2.25965135e+01 | 1.26522845e+01 1.36868469e+00 -2.25965135e+01 14 9.81804230e+00 1.25386039e+01 1.30716312e+01 | 9.81804230e+00 1.25386039e+01 1.30716312e+01 15 -9.72737622e+00 -3.36413678e+00 1.97099615e+01 | -9.72737622e+00 -3.36413678e+00 1.97099615e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TFT (Configuration in file "config-NiTi-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)) = 13.098576738393815 2^p V(r_1,...,r_N) = 13.09857673839381 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 -8.51544652e+00 -2.12141887e+01 1.64404008e+01 | -8.51544652e+00 -2.12141887e+01 1.64404008e+01 1 2.50419185e+00 1.69473068e+01 1.25162021e+01 | 2.50419185e+00 1.69473068e+01 1.25162021e+01 2 1.40940983e+01 -1.38763610e+01 -1.44362183e+01 | 1.40940983e+01 -1.38763610e+01 -1.44362183e+01 3 -8.08284365e+00 1.81432429e+01 -1.45203846e+01 | -8.08284365e+00 1.81432429e+01 -1.45203846e+01 4 -8.51544652e+00 -2.12141887e+01 1.64404008e+01 | -8.51544652e+00 -2.12141887e+01 1.64404008e+01 5 2.50419185e+00 1.69473068e+01 1.25162021e+01 | 2.50419185e+00 1.69473068e+01 1.25162021e+01 6 1.40940983e+01 -1.38763610e+01 -1.44362183e+01 | 1.40940983e+01 -1.38763610e+01 -1.44362183e+01 7 -8.08284365e+00 1.81432429e+01 -1.45203846e+01 | -8.08284365e+00 1.81432429e+01 -1.45203846e+01 8 -8.51544652e+00 -2.12141887e+01 1.64404008e+01 | -8.51544652e+00 -2.12141887e+01 1.64404008e+01 9 2.50419185e+00 1.69473068e+01 1.25162021e+01 | 2.50419185e+00 1.69473068e+01 1.25162021e+01 10 1.40940983e+01 -1.38763610e+01 -1.44362183e+01 | 1.40940983e+01 -1.38763610e+01 -1.44362183e+01 11 -8.08284365e+00 1.81432429e+01 -1.45203846e+01 | -8.08284365e+00 1.81432429e+01 -1.45203846e+01 12 -8.51544652e+00 -2.12141887e+01 1.64404008e+01 | -8.51544652e+00 -2.12141887e+01 1.64404008e+01 13 2.50419185e+00 1.69473068e+01 1.25162021e+01 | 2.50419185e+00 1.69473068e+01 1.25162021e+01 14 1.40940983e+01 -1.38763610e+01 -1.44362183e+01 | 1.40940983e+01 -1.38763610e+01 -1.44362183e+01 15 -8.08284365e+00 1.81432429e+01 -1.45203846e+01 | -8.08284365e+00 1.81432429e+01 -1.45203846e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = TFF (Configuration in file "config-NiTi-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)) = 21.436006070713525 2^p V(r_1,...,r_N) = 21.436006070713553 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 -7.83726128e+00 -1.18646791e+01 -1.09583739e+01 | -7.83726128e+00 -1.18646791e+01 -1.09583739e+01 1 -3.06809922e-01 1.26171931e+01 -2.71517743e+01 | -3.06809922e-01 1.26171931e+01 -2.71517743e+01 2 5.30722335e+00 -1.12259474e+01 2.10276761e+01 | 5.30722335e+00 -1.12259474e+01 2.10276761e+01 3 2.83684785e+00 1.04734334e+01 1.70824721e+01 | 2.83684785e+00 1.04734334e+01 1.70824721e+01 4 -7.83726128e+00 -1.18646791e+01 -1.09583739e+01 | -7.83726128e+00 -1.18646791e+01 -1.09583739e+01 5 -3.06809922e-01 1.26171931e+01 -2.71517743e+01 | -3.06809922e-01 1.26171931e+01 -2.71517743e+01 6 5.30722335e+00 -1.12259474e+01 2.10276761e+01 | 5.30722335e+00 -1.12259474e+01 2.10276761e+01 7 2.83684785e+00 1.04734334e+01 1.70824721e+01 | 2.83684785e+00 1.04734334e+01 1.70824721e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FTT (Configuration in file "config-NiTi-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)) = 7.342409912381491 2^p V(r_1,...,r_N) = 7.34240991238153 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 -8.30679270e+00 -8.21939452e+00 -6.04745732e+00 | -8.30679270e+00 -8.21939452e+00 -6.04745732e+00 1 7.34097434e+00 -1.55254292e+01 -1.83669966e+01 | 7.34097434e+00 -1.55254292e+01 -1.83669966e+01 2 8.78339283e+00 1.72334784e+01 1.84628589e+01 | 8.78339283e+00 1.72334784e+01 1.84628589e+01 3 -7.81757447e+00 6.51134534e+00 5.95159505e+00 | -7.81757447e+00 6.51134534e+00 5.95159505e+00 4 -8.30679270e+00 -8.21939452e+00 -6.04745732e+00 | -8.30679270e+00 -8.21939452e+00 -6.04745732e+00 5 7.34097434e+00 -1.55254292e+01 -1.83669966e+01 | 7.34097434e+00 -1.55254292e+01 -1.83669966e+01 6 8.78339283e+00 1.72334784e+01 1.84628589e+01 | 8.78339283e+00 1.72334784e+01 1.84628589e+01 7 -7.81757447e+00 6.51134534e+00 5.95159505e+00 | -7.81757447e+00 6.51134534e+00 5.95159505e+00 8 -8.30679270e+00 -8.21939452e+00 -6.04745732e+00 | -8.30679270e+00 -8.21939452e+00 -6.04745732e+00 9 7.34097434e+00 -1.55254292e+01 -1.83669966e+01 | 7.34097434e+00 -1.55254292e+01 -1.83669966e+01 10 8.78339283e+00 1.72334784e+01 1.84628589e+01 | 8.78339283e+00 1.72334784e+01 1.84628589e+01 11 -7.81757447e+00 6.51134534e+00 5.95159505e+00 | -7.81757447e+00 6.51134534e+00 5.95159505e+00 12 -8.30679270e+00 -8.21939452e+00 -6.04745732e+00 | -8.30679270e+00 -8.21939452e+00 -6.04745732e+00 13 7.34097434e+00 -1.55254292e+01 -1.83669966e+01 | 7.34097434e+00 -1.55254292e+01 -1.83669966e+01 14 8.78339283e+00 1.72334784e+01 1.84628589e+01 | 8.78339283e+00 1.72334784e+01 1.84628589e+01 15 -7.81757447e+00 6.51134534e+00 5.95159505e+00 | -7.81757447e+00 6.51134534e+00 5.95159505e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FTF (Configuration in file "config-NiTi-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)) = 11.537568292037905 2^p V(r_1,...,r_N) = 11.537568292037903 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 -1.46030237e+01 -7.91838765e+00 -1.49514817e+01 | -1.46030237e+01 -7.91838765e+00 -1.49514817e+01 1 1.59338445e+01 4.50957812e+00 -1.40664959e+01 | 1.59338445e+01 4.50957812e+00 -1.40664959e+01 2 1.57200802e+01 -9.36905041e+00 1.51676067e+01 | 1.57200802e+01 -9.36905041e+00 1.51676067e+01 3 -1.70509010e+01 1.27778599e+01 1.38503709e+01 | -1.70509010e+01 1.27778599e+01 1.38503709e+01 4 -1.46030237e+01 -7.91838765e+00 -1.49514817e+01 | -1.46030237e+01 -7.91838765e+00 -1.49514817e+01 5 1.59338445e+01 4.50957812e+00 -1.40664959e+01 | 1.59338445e+01 4.50957812e+00 -1.40664959e+01 6 1.57200802e+01 -9.36905041e+00 1.51676067e+01 | 1.57200802e+01 -9.36905041e+00 1.51676067e+01 7 -1.70509010e+01 1.27778599e+01 1.38503709e+01 | -1.70509010e+01 1.27778599e+01 1.38503709e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Ti, PBC = FFT (Configuration in file "config-NiTi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.817147197816427 2^p V(r_1,...,r_N) = 8.81714719781643 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 -1.16305025e+01 -6.89744087e+00 -3.18432382e+00 | -1.16305025e+01 -6.89744087e+00 -3.18432382e+00 1 1.19204806e+01 1.86899446e+01 -4.39578255e+00 | 1.19204806e+01 1.86899446e+01 -4.39578255e+00 2 8.64503878e+00 -2.02446282e+01 7.03409407e+00 | 8.64503878e+00 -2.02446282e+01 7.03409407e+00 3 -8.93501697e+00 8.45212445e+00 5.46012299e-01 | -8.93501697e+00 8.45212445e+00 5.46012299e-01 4 -1.16305025e+01 -6.89744087e+00 -3.18432382e+00 | -1.16305025e+01 -6.89744087e+00 -3.18432382e+00 5 1.19204806e+01 1.86899446e+01 -4.39578255e+00 | 1.19204806e+01 1.86899446e+01 -4.39578255e+00 6 8.64503878e+00 -2.02446282e+01 7.03409407e+00 | 8.64503878e+00 -2.02446282e+01 7.03409407e+00 7 -8.93501697e+00 8.45212445e+00 5.46012299e-01 | -8.93501697e+00 8.45212445e+00 5.46012299e-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.