!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mishin_2004_NiAl__MO_101214310689_005 Supported species : Al Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 101.7947303117192 2^p V(r_1,...,r_N) = 101.79473031171837 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 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 | 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 1 -3.12328862e+00 9.30802897e-01 -3.29382767e+00 | -3.12328862e+00 9.30802897e-01 -3.29382767e+00 2 -1.73699173e+00 -6.25030491e-01 2.59060165e+00 | -1.73699173e+00 -6.25030491e-01 2.59060165e+00 3 2.47512229e+00 9.51299141e-01 3.37163348e+00 | 2.47512229e+00 9.51299141e-01 3.37163348e+00 4 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 | 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 5 -3.12328862e+00 9.30802897e-01 -3.29382767e+00 | -3.12328862e+00 9.30802897e-01 -3.29382767e+00 6 -1.73699173e+00 -6.25030491e-01 2.59060165e+00 | -1.73699173e+00 -6.25030491e-01 2.59060165e+00 7 2.47512229e+00 9.51299141e-01 3.37163348e+00 | 2.47512229e+00 9.51299141e-01 3.37163348e+00 8 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 | 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 9 -3.12328862e+00 9.30802897e-01 -3.29382767e+00 | -3.12328862e+00 9.30802897e-01 -3.29382767e+00 10 -1.73699173e+00 -6.25030491e-01 2.59060165e+00 | -1.73699173e+00 -6.25030491e-01 2.59060165e+00 11 2.47512229e+00 9.51299141e-01 3.37163348e+00 | 2.47512229e+00 9.51299141e-01 3.37163348e+00 12 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 | 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 13 -3.12328862e+00 9.30802897e-01 -3.29382767e+00 | -3.12328862e+00 9.30802897e-01 -3.29382767e+00 14 -1.73699173e+00 -6.25030491e-01 2.59060165e+00 | -1.73699173e+00 -6.25030491e-01 2.59060165e+00 15 2.47512229e+00 9.51299141e-01 3.37163348e+00 | 2.47512229e+00 9.51299141e-01 3.37163348e+00 16 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 | 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 17 -3.12328862e+00 9.30802897e-01 -3.29382767e+00 | -3.12328862e+00 9.30802897e-01 -3.29382767e+00 18 -1.73699173e+00 -6.25030491e-01 2.59060165e+00 | -1.73699173e+00 -6.25030491e-01 2.59060165e+00 19 2.47512229e+00 9.51299141e-01 3.37163348e+00 | 2.47512229e+00 9.51299141e-01 3.37163348e+00 20 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 | 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 21 -3.12328862e+00 9.30802897e-01 -3.29382767e+00 | -3.12328862e+00 9.30802897e-01 -3.29382767e+00 22 -1.73699173e+00 -6.25030491e-01 2.59060165e+00 | -1.73699173e+00 -6.25030491e-01 2.59060165e+00 23 2.47512229e+00 9.51299141e-01 3.37163348e+00 | 2.47512229e+00 9.51299141e-01 3.37163348e+00 24 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 | 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 25 -3.12328862e+00 9.30802897e-01 -3.29382767e+00 | -3.12328862e+00 9.30802897e-01 -3.29382767e+00 26 -1.73699173e+00 -6.25030491e-01 2.59060165e+00 | -1.73699173e+00 -6.25030491e-01 2.59060165e+00 27 2.47512229e+00 9.51299141e-01 3.37163348e+00 | 2.47512229e+00 9.51299141e-01 3.37163348e+00 28 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 | 2.38515806e+00 -1.25707155e+00 -2.66840746e+00 29 -3.12328862e+00 9.30802897e-01 -3.29382767e+00 | -3.12328862e+00 9.30802897e-01 -3.29382767e+00 30 -1.73699173e+00 -6.25030491e-01 2.59060165e+00 | -1.73699173e+00 -6.25030491e-01 2.59060165e+00 31 2.47512229e+00 9.51299141e-01 3.37163348e+00 | 2.47512229e+00 9.51299141e-01 3.37163348e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.962189867907941 2^p V(r_1,...,r_N) = -4.9621898679078535 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 3.56765440e+00 -1.12187655e+00 -7.26880395e+00 | 3.56765440e+00 -1.12187655e+00 -7.26880395e+00 1 -2.46997523e+00 1.36552903e+00 -6.23365885e+00 | -2.46997523e+00 1.36552903e+00 -6.23365885e+00 2 -2.39503332e+00 -1.49948469e+00 7.11226395e+00 | -2.39503332e+00 -1.49948469e+00 7.11226395e+00 3 1.29735416e+00 1.25583220e+00 6.39019885e+00 | 1.29735416e+00 1.25583220e+00 6.39019885e+00 4 3.56765440e+00 -1.12187655e+00 -7.26880395e+00 | 3.56765440e+00 -1.12187655e+00 -7.26880395e+00 5 -2.46997523e+00 1.36552903e+00 -6.23365885e+00 | -2.46997523e+00 1.36552903e+00 -6.23365885e+00 6 -2.39503332e+00 -1.49948469e+00 7.11226395e+00 | -2.39503332e+00 -1.49948469e+00 7.11226395e+00 7 1.29735416e+00 1.25583220e+00 6.39019885e+00 | 1.29735416e+00 1.25583220e+00 6.39019885e+00 8 3.56765440e+00 -1.12187655e+00 -7.26880395e+00 | 3.56765440e+00 -1.12187655e+00 -7.26880395e+00 9 -2.46997523e+00 1.36552903e+00 -6.23365885e+00 | -2.46997523e+00 1.36552903e+00 -6.23365885e+00 10 -2.39503332e+00 -1.49948469e+00 7.11226395e+00 | -2.39503332e+00 -1.49948469e+00 7.11226395e+00 11 1.29735416e+00 1.25583220e+00 6.39019885e+00 | 1.29735416e+00 1.25583220e+00 6.39019885e+00 12 3.56765440e+00 -1.12187655e+00 -7.26880395e+00 | 3.56765440e+00 -1.12187655e+00 -7.26880395e+00 13 -2.46997523e+00 1.36552903e+00 -6.23365885e+00 | -2.46997523e+00 1.36552903e+00 -6.23365885e+00 14 -2.39503332e+00 -1.49948469e+00 7.11226395e+00 | -2.39503332e+00 -1.49948469e+00 7.11226395e+00 15 1.29735416e+00 1.25583220e+00 6.39019885e+00 | 1.29735416e+00 1.25583220e+00 6.39019885e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.437385302520072 2^p V(r_1,...,r_N) = -2.437385302520034 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 2.99294907e+00 -6.68080432e+00 -1.82167077e+00 | 2.99294907e+00 -6.68080432e+00 -1.82167077e+00 1 -3.15072819e+00 7.21186066e+00 -7.76809276e-01 | -3.15072819e+00 7.21186066e+00 -7.76809276e-01 2 -3.38195618e+00 -7.01695227e+00 1.31239314e+00 | -3.38195618e+00 -7.01695227e+00 1.31239314e+00 3 3.53973530e+00 6.48589593e+00 1.28608691e+00 | 3.53973530e+00 6.48589593e+00 1.28608691e+00 4 2.99294907e+00 -6.68080432e+00 -1.82167077e+00 | 2.99294907e+00 -6.68080432e+00 -1.82167077e+00 5 -3.15072819e+00 7.21186066e+00 -7.76809276e-01 | -3.15072819e+00 7.21186066e+00 -7.76809276e-01 6 -3.38195618e+00 -7.01695227e+00 1.31239314e+00 | -3.38195618e+00 -7.01695227e+00 1.31239314e+00 7 3.53973530e+00 6.48589593e+00 1.28608691e+00 | 3.53973530e+00 6.48589593e+00 1.28608691e+00 8 2.99294907e+00 -6.68080432e+00 -1.82167077e+00 | 2.99294907e+00 -6.68080432e+00 -1.82167077e+00 9 -3.15072819e+00 7.21186066e+00 -7.76809276e-01 | -3.15072819e+00 7.21186066e+00 -7.76809276e-01 10 -3.38195618e+00 -7.01695227e+00 1.31239314e+00 | -3.38195618e+00 -7.01695227e+00 1.31239314e+00 11 3.53973530e+00 6.48589593e+00 1.28608691e+00 | 3.53973530e+00 6.48589593e+00 1.28608691e+00 12 2.99294907e+00 -6.68080432e+00 -1.82167077e+00 | 2.99294907e+00 -6.68080432e+00 -1.82167077e+00 13 -3.15072819e+00 7.21186066e+00 -7.76809276e-01 | -3.15072819e+00 7.21186066e+00 -7.76809276e-01 14 -3.38195618e+00 -7.01695227e+00 1.31239314e+00 | -3.38195618e+00 -7.01695227e+00 1.31239314e+00 15 3.53973530e+00 6.48589593e+00 1.28608691e+00 | 3.53973530e+00 6.48589593e+00 1.28608691e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.149384293761619 2^p V(r_1,...,r_N) = -3.149384293761612 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 1.77532225e+00 -5.79977987e+00 -4.86123798e+00 | 1.77532225e+00 -5.79977987e+00 -4.86123798e+00 1 -2.11704095e+00 5.30161212e+00 -4.80753627e+00 | -2.11704095e+00 5.30161212e+00 -4.80753627e+00 2 -1.86060553e+00 -4.78851562e+00 5.08650323e+00 | -1.86060553e+00 -4.78851562e+00 5.08650323e+00 3 2.20232423e+00 5.28668337e+00 4.58227102e+00 | 2.20232423e+00 5.28668337e+00 4.58227102e+00 4 1.77532225e+00 -5.79977987e+00 -4.86123798e+00 | 1.77532225e+00 -5.79977987e+00 -4.86123798e+00 5 -2.11704095e+00 5.30161212e+00 -4.80753627e+00 | -2.11704095e+00 5.30161212e+00 -4.80753627e+00 6 -1.86060553e+00 -4.78851562e+00 5.08650323e+00 | -1.86060553e+00 -4.78851562e+00 5.08650323e+00 7 2.20232423e+00 5.28668337e+00 4.58227102e+00 | 2.20232423e+00 5.28668337e+00 4.58227102e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.2261135940515615 2^p V(r_1,...,r_N) = -5.226113594051529 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.30473461e+00 -1.82790697e-01 -8.56125339e-01 | -5.30473461e+00 -1.82790697e-01 -8.56125339e-01 1 5.35346107e+00 -2.22040128e+00 9.90905219e-01 | 5.35346107e+00 -2.22040128e+00 9.90905219e-01 2 6.47399234e+00 2.44736733e+00 -1.82978366e+00 | 6.47399234e+00 2.44736733e+00 -1.82978366e+00 3 -6.52271879e+00 -4.41753470e-02 1.69500378e+00 | -6.52271879e+00 -4.41753470e-02 1.69500378e+00 4 -5.30473461e+00 -1.82790697e-01 -8.56125339e-01 | -5.30473461e+00 -1.82790697e-01 -8.56125339e-01 5 5.35346107e+00 -2.22040128e+00 9.90905219e-01 | 5.35346107e+00 -2.22040128e+00 9.90905219e-01 6 6.47399234e+00 2.44736733e+00 -1.82978366e+00 | 6.47399234e+00 2.44736733e+00 -1.82978366e+00 7 -6.52271879e+00 -4.41753470e-02 1.69500378e+00 | -6.52271879e+00 -4.41753470e-02 1.69500378e+00 8 -5.30473461e+00 -1.82790697e-01 -8.56125339e-01 | -5.30473461e+00 -1.82790697e-01 -8.56125339e-01 9 5.35346107e+00 -2.22040128e+00 9.90905219e-01 | 5.35346107e+00 -2.22040128e+00 9.90905219e-01 10 6.47399234e+00 2.44736733e+00 -1.82978366e+00 | 6.47399234e+00 2.44736733e+00 -1.82978366e+00 11 -6.52271879e+00 -4.41753470e-02 1.69500378e+00 | -6.52271879e+00 -4.41753470e-02 1.69500378e+00 12 -5.30473461e+00 -1.82790697e-01 -8.56125339e-01 | -5.30473461e+00 -1.82790697e-01 -8.56125339e-01 13 5.35346107e+00 -2.22040128e+00 9.90905219e-01 | 5.35346107e+00 -2.22040128e+00 9.90905219e-01 14 6.47399234e+00 2.44736733e+00 -1.82978366e+00 | 6.47399234e+00 2.44736733e+00 -1.82978366e+00 15 -6.52271879e+00 -4.41753470e-02 1.69500378e+00 | -6.52271879e+00 -4.41753470e-02 1.69500378e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.839945769235094 2^p V(r_1,...,r_N) = 2.839945769235096 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 -6.62936868e+00 -1.24708065e+00 -5.27756711e+00 | -6.62936868e+00 -1.24708065e+00 -5.27756711e+00 1 5.55523896e+00 1.63259961e+00 -7.41733615e+00 | 5.55523896e+00 1.63259961e+00 -7.41733615e+00 2 7.05114683e+00 -1.88845554e+00 5.22063115e+00 | 7.05114683e+00 -1.88845554e+00 5.22063115e+00 3 -5.97701712e+00 1.50293659e+00 7.47427211e+00 | -5.97701712e+00 1.50293659e+00 7.47427211e+00 4 -6.62936868e+00 -1.24708065e+00 -5.27756711e+00 | -6.62936868e+00 -1.24708065e+00 -5.27756711e+00 5 5.55523896e+00 1.63259961e+00 -7.41733615e+00 | 5.55523896e+00 1.63259961e+00 -7.41733615e+00 6 7.05114683e+00 -1.88845554e+00 5.22063115e+00 | 7.05114683e+00 -1.88845554e+00 5.22063115e+00 7 -5.97701712e+00 1.50293659e+00 7.47427211e+00 | -5.97701712e+00 1.50293659e+00 7.47427211e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.187262718964203 2^p V(r_1,...,r_N) = -7.187262718964191 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 -4.40466839e+00 -4.10040277e+00 3.90350816e-01 | -4.40466839e+00 -4.10040277e+00 3.90350816e-01 1 4.46035425e+00 4.52105579e+00 -1.33140400e+00 | 4.46035425e+00 4.52105579e+00 -1.33140400e+00 2 3.95810289e+00 -4.57392439e+00 6.52880870e-01 | 3.95810289e+00 -4.57392439e+00 6.52880870e-01 3 -4.01378875e+00 4.15327137e+00 2.88172316e-01 | -4.01378875e+00 4.15327137e+00 2.88172316e-01 4 -4.40466839e+00 -4.10040277e+00 3.90350816e-01 | -4.40466839e+00 -4.10040277e+00 3.90350816e-01 5 4.46035425e+00 4.52105579e+00 -1.33140400e+00 | 4.46035425e+00 4.52105579e+00 -1.33140400e+00 6 3.95810289e+00 -4.57392439e+00 6.52880870e-01 | 3.95810289e+00 -4.57392439e+00 6.52880870e-01 7 -4.01378875e+00 4.15327137e+00 2.88172316e-01 | -4.01378875e+00 4.15327137e+00 2.88172316e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -65.04648153664306 2^p V(r_1,...,r_N) = -65.04648153664297 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 -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 | -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 1 -1.75257699e+00 1.55627331e+00 -2.29268880e+00 | -1.75257699e+00 1.55627331e+00 -2.29268880e+00 2 -7.37775373e-01 5.93594991e-01 8.95441480e-01 | -7.37775373e-01 5.93594991e-01 8.95441480e-01 3 3.12279269e+00 1.21316345e+00 2.29334013e+00 | 3.12279269e+00 1.21316345e+00 2.29334013e+00 4 -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 | -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 5 -1.75257699e+00 1.55627331e+00 -2.29268880e+00 | -1.75257699e+00 1.55627331e+00 -2.29268880e+00 6 -7.37775373e-01 5.93594991e-01 8.95441480e-01 | -7.37775373e-01 5.93594991e-01 8.95441480e-01 7 3.12279269e+00 1.21316345e+00 2.29334013e+00 | 3.12279269e+00 1.21316345e+00 2.29334013e+00 8 -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 | -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 9 -1.75257699e+00 1.55627331e+00 -2.29268880e+00 | -1.75257699e+00 1.55627331e+00 -2.29268880e+00 10 -7.37775373e-01 5.93594991e-01 8.95441480e-01 | -7.37775373e-01 5.93594991e-01 8.95441480e-01 11 3.12279269e+00 1.21316345e+00 2.29334013e+00 | 3.12279269e+00 1.21316345e+00 2.29334013e+00 12 -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 | -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 13 -1.75257699e+00 1.55627331e+00 -2.29268880e+00 | -1.75257699e+00 1.55627331e+00 -2.29268880e+00 14 -7.37775373e-01 5.93594991e-01 8.95441480e-01 | -7.37775373e-01 5.93594991e-01 8.95441480e-01 15 3.12279269e+00 1.21316345e+00 2.29334013e+00 | 3.12279269e+00 1.21316345e+00 2.29334013e+00 16 -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 | -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 17 -1.75257699e+00 1.55627331e+00 -2.29268880e+00 | -1.75257699e+00 1.55627331e+00 -2.29268880e+00 18 -7.37775373e-01 5.93594991e-01 8.95441480e-01 | -7.37775373e-01 5.93594991e-01 8.95441480e-01 19 3.12279269e+00 1.21316345e+00 2.29334013e+00 | 3.12279269e+00 1.21316345e+00 2.29334013e+00 20 -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 | -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 21 -1.75257699e+00 1.55627331e+00 -2.29268880e+00 | -1.75257699e+00 1.55627331e+00 -2.29268880e+00 22 -7.37775373e-01 5.93594991e-01 8.95441480e-01 | -7.37775373e-01 5.93594991e-01 8.95441480e-01 23 3.12279269e+00 1.21316345e+00 2.29334013e+00 | 3.12279269e+00 1.21316345e+00 2.29334013e+00 24 -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 | -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 25 -1.75257699e+00 1.55627331e+00 -2.29268880e+00 | -1.75257699e+00 1.55627331e+00 -2.29268880e+00 26 -7.37775373e-01 5.93594991e-01 8.95441480e-01 | -7.37775373e-01 5.93594991e-01 8.95441480e-01 27 3.12279269e+00 1.21316345e+00 2.29334013e+00 | 3.12279269e+00 1.21316345e+00 2.29334013e+00 28 -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 | -6.32440319e-01 -3.36303175e+00 -8.96092802e-01 29 -1.75257699e+00 1.55627331e+00 -2.29268880e+00 | -1.75257699e+00 1.55627331e+00 -2.29268880e+00 30 -7.37775373e-01 5.93594991e-01 8.95441480e-01 | -7.37775373e-01 5.93594991e-01 8.95441480e-01 31 3.12279269e+00 1.21316345e+00 2.29334013e+00 | 3.12279269e+00 1.21316345e+00 2.29334013e+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)) = -16.470149563633285 2^p V(r_1,...,r_N) = -16.470149563633274 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 4.51696781e-01 -3.83476984e+00 -8.52749416e+00 | 4.51696781e-01 -3.83476984e+00 -8.52749416e+00 1 -8.56907094e-01 3.88151267e+00 -7.48326722e+00 | -8.56907094e-01 3.88151267e+00 -7.48326722e+00 2 1.58834655e+00 -3.84958380e+00 8.08126963e+00 | 1.58834655e+00 -3.84958380e+00 8.08126963e+00 3 -1.18313624e+00 3.80284097e+00 7.92949175e+00 | -1.18313624e+00 3.80284097e+00 7.92949175e+00 4 4.51696781e-01 -3.83476984e+00 -8.52749416e+00 | 4.51696781e-01 -3.83476984e+00 -8.52749416e+00 5 -8.56907094e-01 3.88151267e+00 -7.48326722e+00 | -8.56907094e-01 3.88151267e+00 -7.48326722e+00 6 1.58834655e+00 -3.84958380e+00 8.08126963e+00 | 1.58834655e+00 -3.84958380e+00 8.08126963e+00 7 -1.18313624e+00 3.80284097e+00 7.92949175e+00 | -1.18313624e+00 3.80284097e+00 7.92949175e+00 8 4.51696781e-01 -3.83476984e+00 -8.52749416e+00 | 4.51696781e-01 -3.83476984e+00 -8.52749416e+00 9 -8.56907094e-01 3.88151267e+00 -7.48326722e+00 | -8.56907094e-01 3.88151267e+00 -7.48326722e+00 10 1.58834655e+00 -3.84958380e+00 8.08126963e+00 | 1.58834655e+00 -3.84958380e+00 8.08126963e+00 11 -1.18313624e+00 3.80284097e+00 7.92949175e+00 | -1.18313624e+00 3.80284097e+00 7.92949175e+00 12 4.51696781e-01 -3.83476984e+00 -8.52749416e+00 | 4.51696781e-01 -3.83476984e+00 -8.52749416e+00 13 -8.56907094e-01 3.88151267e+00 -7.48326722e+00 | -8.56907094e-01 3.88151267e+00 -7.48326722e+00 14 1.58834655e+00 -3.84958380e+00 8.08126963e+00 | 1.58834655e+00 -3.84958380e+00 8.08126963e+00 15 -1.18313624e+00 3.80284097e+00 7.92949175e+00 | -1.18313624e+00 3.80284097e+00 7.92949175e+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)) = -17.609662041956202 2^p V(r_1,...,r_N) = -17.609662041956188 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 2.07163172e+00 -7.66825287e+00 -3.18869256e+00 | 2.07163172e+00 -7.66825287e+00 -3.18869256e+00 1 -9.77572558e-01 7.98837360e+00 -6.73498649e-01 | -9.77572558e-01 7.98837360e+00 -6.73498649e-01 2 -2.71420106e+00 -7.81477226e+00 2.30951127e+00 | -2.71420106e+00 -7.81477226e+00 2.30951127e+00 3 1.62014190e+00 7.49465154e+00 1.55267994e+00 | 1.62014190e+00 7.49465154e+00 1.55267994e+00 4 2.07163172e+00 -7.66825287e+00 -3.18869256e+00 | 2.07163172e+00 -7.66825287e+00 -3.18869256e+00 5 -9.77572558e-01 7.98837360e+00 -6.73498649e-01 | -9.77572558e-01 7.98837360e+00 -6.73498649e-01 6 -2.71420106e+00 -7.81477226e+00 2.30951127e+00 | -2.71420106e+00 -7.81477226e+00 2.30951127e+00 7 1.62014190e+00 7.49465154e+00 1.55267994e+00 | 1.62014190e+00 7.49465154e+00 1.55267994e+00 8 2.07163172e+00 -7.66825287e+00 -3.18869256e+00 | 2.07163172e+00 -7.66825287e+00 -3.18869256e+00 9 -9.77572558e-01 7.98837360e+00 -6.73498649e-01 | -9.77572558e-01 7.98837360e+00 -6.73498649e-01 10 -2.71420106e+00 -7.81477226e+00 2.30951127e+00 | -2.71420106e+00 -7.81477226e+00 2.30951127e+00 11 1.62014190e+00 7.49465154e+00 1.55267994e+00 | 1.62014190e+00 7.49465154e+00 1.55267994e+00 12 2.07163172e+00 -7.66825287e+00 -3.18869256e+00 | 2.07163172e+00 -7.66825287e+00 -3.18869256e+00 13 -9.77572558e-01 7.98837360e+00 -6.73498649e-01 | -9.77572558e-01 7.98837360e+00 -6.73498649e-01 14 -2.71420106e+00 -7.81477226e+00 2.30951127e+00 | -2.71420106e+00 -7.81477226e+00 2.30951127e+00 15 1.62014190e+00 7.49465154e+00 1.55267994e+00 | 1.62014190e+00 7.49465154e+00 1.55267994e+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)) = -12.374621005953047 2^p V(r_1,...,r_N) = -12.37462100595303 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 -1.07555069e+00 -4.46757041e+00 -4.76365385e+00 | -1.07555069e+00 -4.46757041e+00 -4.76365385e+00 1 -2.12558581e-01 5.27106587e+00 -4.83009141e+00 | -2.12558581e-01 5.27106587e+00 -4.83009141e+00 2 -1.06390023e+00 -5.27436353e+00 5.43521755e+00 | -1.06390023e+00 -5.27436353e+00 5.43521755e+00 3 2.35200950e+00 4.47086807e+00 4.15852771e+00 | 2.35200950e+00 4.47086807e+00 4.15852771e+00 4 -1.07555069e+00 -4.46757041e+00 -4.76365385e+00 | -1.07555069e+00 -4.46757041e+00 -4.76365385e+00 5 -2.12558581e-01 5.27106587e+00 -4.83009141e+00 | -2.12558581e-01 5.27106587e+00 -4.83009141e+00 6 -1.06390023e+00 -5.27436353e+00 5.43521755e+00 | -1.06390023e+00 -5.27436353e+00 5.43521755e+00 7 2.35200950e+00 4.47086807e+00 4.15852771e+00 | 2.35200950e+00 4.47086807e+00 4.15852771e+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)) = -5.0664710412242515 2^p V(r_1,...,r_N) = -5.066471041224202 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 -8.20850352e+00 -1.25224900e+00 2.27106852e+00 | -8.20850352e+00 -1.25224900e+00 2.27106852e+00 1 7.79188448e+00 2.95849378e+00 1.47212468e+00 | 7.79188448e+00 2.95849378e+00 1.47212468e+00 2 8.46877525e+00 -2.86517787e+00 -1.68404013e+00 | 8.46877525e+00 -2.86517787e+00 -1.68404013e+00 3 -8.05215622e+00 1.15893309e+00 -2.05915307e+00 | -8.05215622e+00 1.15893309e+00 -2.05915307e+00 4 -8.20850352e+00 -1.25224900e+00 2.27106852e+00 | -8.20850352e+00 -1.25224900e+00 2.27106852e+00 5 7.79188448e+00 2.95849378e+00 1.47212468e+00 | 7.79188448e+00 2.95849378e+00 1.47212468e+00 6 8.46877525e+00 -2.86517787e+00 -1.68404013e+00 | 8.46877525e+00 -2.86517787e+00 -1.68404013e+00 7 -8.05215622e+00 1.15893309e+00 -2.05915307e+00 | -8.05215622e+00 1.15893309e+00 -2.05915307e+00 8 -8.20850352e+00 -1.25224900e+00 2.27106852e+00 | -8.20850352e+00 -1.25224900e+00 2.27106852e+00 9 7.79188448e+00 2.95849378e+00 1.47212468e+00 | 7.79188448e+00 2.95849378e+00 1.47212468e+00 10 8.46877525e+00 -2.86517787e+00 -1.68404013e+00 | 8.46877525e+00 -2.86517787e+00 -1.68404013e+00 11 -8.05215622e+00 1.15893309e+00 -2.05915307e+00 | -8.05215622e+00 1.15893309e+00 -2.05915307e+00 12 -8.20850352e+00 -1.25224900e+00 2.27106852e+00 | -8.20850352e+00 -1.25224900e+00 2.27106852e+00 13 7.79188448e+00 2.95849378e+00 1.47212468e+00 | 7.79188448e+00 2.95849378e+00 1.47212468e+00 14 8.46877525e+00 -2.86517787e+00 -1.68404013e+00 | 8.46877525e+00 -2.86517787e+00 -1.68404013e+00 15 -8.05215622e+00 1.15893309e+00 -2.05915307e+00 | -8.05215622e+00 1.15893309e+00 -2.05915307e+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)) = -8.678429255424218 2^p V(r_1,...,r_N) = -8.678429255424225 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 -7.37452275e+00 1.19468566e+00 -5.31207070e+00 | -7.37452275e+00 1.19468566e+00 -5.31207070e+00 1 5.09124645e+00 -1.49146769e+00 -6.60853021e+00 | 5.09124645e+00 -1.49146769e+00 -6.60853021e+00 2 6.99333024e+00 1.57106880e+00 5.49904954e+00 | 6.99333024e+00 1.57106880e+00 5.49904954e+00 3 -4.71005393e+00 -1.27428676e+00 6.42155137e+00 | -4.71005393e+00 -1.27428676e+00 6.42155137e+00 4 -7.37452275e+00 1.19468566e+00 -5.31207070e+00 | -7.37452275e+00 1.19468566e+00 -5.31207070e+00 5 5.09124645e+00 -1.49146769e+00 -6.60853021e+00 | 5.09124645e+00 -1.49146769e+00 -6.60853021e+00 6 6.99333024e+00 1.57106880e+00 5.49904954e+00 | 6.99333024e+00 1.57106880e+00 5.49904954e+00 7 -4.71005393e+00 -1.27428676e+00 6.42155137e+00 | -4.71005393e+00 -1.27428676e+00 6.42155137e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -9.72816471618094 2^p V(r_1,...,r_N) = -9.728164716180917 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.28511698e+00 -6.47129753e+00 -1.66369384e+00 | -5.28511698e+00 -6.47129753e+00 -1.66369384e+00 1 5.51961442e+00 6.53369566e+00 -1.98552244e+00 | 5.51961442e+00 6.53369566e+00 -1.98552244e+00 2 4.66839311e+00 -4.90059064e+00 3.06200960e+00 | 4.66839311e+00 -4.90059064e+00 3.06200960e+00 3 -4.90289055e+00 4.83819251e+00 5.87206677e-01 | -4.90289055e+00 4.83819251e+00 5.87206677e-01 4 -5.28511698e+00 -6.47129753e+00 -1.66369384e+00 | -5.28511698e+00 -6.47129753e+00 -1.66369384e+00 5 5.51961442e+00 6.53369566e+00 -1.98552244e+00 | 5.51961442e+00 6.53369566e+00 -1.98552244e+00 6 4.66839311e+00 -4.90059064e+00 3.06200960e+00 | 4.66839311e+00 -4.90059064e+00 3.06200960e+00 7 -4.90289055e+00 4.83819251e+00 5.87206677e-01 | -4.90289055e+00 4.83819251e+00 5.87206677e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTT (Configuration in file "config-AlNi-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)) = 41.92522668809745 2^p V(r_1,...,r_N) = 41.92522668809766 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 -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 | -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 1 2.19210931e+01 7.08522148e+00 -8.28574145e+00 | 2.19210931e+01 7.08522148e+00 -8.28574145e+00 2 8.98985944e+00 5.30513438e+00 2.92943421e+00 | 8.98985944e+00 5.30513438e+00 2.92943421e+00 3 -1.52989693e+01 -4.60373577e+00 7.98475629e+00 | -1.52989693e+01 -4.60373577e+00 7.98475629e+00 4 -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 | -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 5 2.19210931e+01 7.08522148e+00 -8.28574145e+00 | 2.19210931e+01 7.08522148e+00 -8.28574145e+00 6 8.98985944e+00 5.30513438e+00 2.92943421e+00 | 8.98985944e+00 5.30513438e+00 2.92943421e+00 7 -1.52989693e+01 -4.60373577e+00 7.98475629e+00 | -1.52989693e+01 -4.60373577e+00 7.98475629e+00 8 -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 | -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 9 2.19210931e+01 7.08522148e+00 -8.28574145e+00 | 2.19210931e+01 7.08522148e+00 -8.28574145e+00 10 8.98985944e+00 5.30513438e+00 2.92943421e+00 | 8.98985944e+00 5.30513438e+00 2.92943421e+00 11 -1.52989693e+01 -4.60373577e+00 7.98475629e+00 | -1.52989693e+01 -4.60373577e+00 7.98475629e+00 12 -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 | -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 13 2.19210931e+01 7.08522148e+00 -8.28574145e+00 | 2.19210931e+01 7.08522148e+00 -8.28574145e+00 14 8.98985944e+00 5.30513438e+00 2.92943421e+00 | 8.98985944e+00 5.30513438e+00 2.92943421e+00 15 -1.52989693e+01 -4.60373577e+00 7.98475629e+00 | -1.52989693e+01 -4.60373577e+00 7.98475629e+00 16 -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 | -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 17 2.19210931e+01 7.08522148e+00 -8.28574145e+00 | 2.19210931e+01 7.08522148e+00 -8.28574145e+00 18 8.98985944e+00 5.30513438e+00 2.92943421e+00 | 8.98985944e+00 5.30513438e+00 2.92943421e+00 19 -1.52989693e+01 -4.60373577e+00 7.98475629e+00 | -1.52989693e+01 -4.60373577e+00 7.98475629e+00 20 -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 | -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 21 2.19210931e+01 7.08522148e+00 -8.28574145e+00 | 2.19210931e+01 7.08522148e+00 -8.28574145e+00 22 8.98985944e+00 5.30513438e+00 2.92943421e+00 | 8.98985944e+00 5.30513438e+00 2.92943421e+00 23 -1.52989693e+01 -4.60373577e+00 7.98475629e+00 | -1.52989693e+01 -4.60373577e+00 7.98475629e+00 24 -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 | -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 25 2.19210931e+01 7.08522148e+00 -8.28574145e+00 | 2.19210931e+01 7.08522148e+00 -8.28574145e+00 26 8.98985944e+00 5.30513438e+00 2.92943421e+00 | 8.98985944e+00 5.30513438e+00 2.92943421e+00 27 -1.52989693e+01 -4.60373577e+00 7.98475629e+00 | -1.52989693e+01 -4.60373577e+00 7.98475629e+00 28 -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 | -1.56119832e+01 -7.78662008e+00 -2.62844904e+00 29 2.19210931e+01 7.08522148e+00 -8.28574145e+00 | 2.19210931e+01 7.08522148e+00 -8.28574145e+00 30 8.98985944e+00 5.30513438e+00 2.92943421e+00 | 8.98985944e+00 5.30513438e+00 2.92943421e+00 31 -1.52989693e+01 -4.60373577e+00 7.98475629e+00 | -1.52989693e+01 -4.60373577e+00 7.98475629e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTF (Configuration in file "config-AlNi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.510184982411364 2^p V(r_1,...,r_N) = -6.5101849824113085 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 3.34400469e+00 -4.70042670e+00 -1.22658868e+01 | 3.34400469e+00 -4.70042670e+00 -1.22658868e+01 1 -1.68184420e+01 1.18418603e+00 -2.02710015e+01 | -1.68184420e+01 1.18418603e+00 -2.02710015e+01 2 -2.95518561e+00 -5.77632588e-01 5.90545176e+00 | -2.95518561e+00 -5.77632588e-01 5.90545176e+00 3 1.64296229e+01 4.09387326e+00 2.66314365e+01 | 1.64296229e+01 4.09387326e+00 2.66314365e+01 4 3.34400469e+00 -4.70042670e+00 -1.22658868e+01 | 3.34400469e+00 -4.70042670e+00 -1.22658868e+01 5 -1.68184420e+01 1.18418603e+00 -2.02710015e+01 | -1.68184420e+01 1.18418603e+00 -2.02710015e+01 6 -2.95518561e+00 -5.77632588e-01 5.90545176e+00 | -2.95518561e+00 -5.77632588e-01 5.90545176e+00 7 1.64296229e+01 4.09387326e+00 2.66314365e+01 | 1.64296229e+01 4.09387326e+00 2.66314365e+01 8 3.34400469e+00 -4.70042670e+00 -1.22658868e+01 | 3.34400469e+00 -4.70042670e+00 -1.22658868e+01 9 -1.68184420e+01 1.18418603e+00 -2.02710015e+01 | -1.68184420e+01 1.18418603e+00 -2.02710015e+01 10 -2.95518561e+00 -5.77632588e-01 5.90545176e+00 | -2.95518561e+00 -5.77632588e-01 5.90545176e+00 11 1.64296229e+01 4.09387326e+00 2.66314365e+01 | 1.64296229e+01 4.09387326e+00 2.66314365e+01 12 3.34400469e+00 -4.70042670e+00 -1.22658868e+01 | 3.34400469e+00 -4.70042670e+00 -1.22658868e+01 13 -1.68184420e+01 1.18418603e+00 -2.02710015e+01 | -1.68184420e+01 1.18418603e+00 -2.02710015e+01 14 -2.95518561e+00 -5.77632588e-01 5.90545176e+00 | -2.95518561e+00 -5.77632588e-01 5.90545176e+00 15 1.64296229e+01 4.09387326e+00 2.66314365e+01 | 1.64296229e+01 4.09387326e+00 2.66314365e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFT (Configuration in file "config-AlNi-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)) = -13.438597181385529 2^p V(r_1,...,r_N) = -13.43859718138552 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 -6.95240616e+00 -7.79450011e+00 -2.87988286e+00 | -6.95240616e+00 -7.79450011e+00 -2.87988286e+00 1 3.28962191e+00 1.63599241e+01 -1.38979563e+01 | 3.28962191e+00 1.63599241e+01 -1.38979563e+01 2 6.16781452e+00 -1.69735166e+01 1.40546855e+01 | 6.16781452e+00 -1.69735166e+01 1.40546855e+01 3 -2.50503027e+00 8.40809253e+00 2.72315372e+00 | -2.50503027e+00 8.40809253e+00 2.72315372e+00 4 -6.95240616e+00 -7.79450011e+00 -2.87988286e+00 | -6.95240616e+00 -7.79450011e+00 -2.87988286e+00 5 3.28962191e+00 1.63599241e+01 -1.38979563e+01 | 3.28962191e+00 1.63599241e+01 -1.38979563e+01 6 6.16781452e+00 -1.69735166e+01 1.40546855e+01 | 6.16781452e+00 -1.69735166e+01 1.40546855e+01 7 -2.50503027e+00 8.40809253e+00 2.72315372e+00 | -2.50503027e+00 8.40809253e+00 2.72315372e+00 8 -6.95240616e+00 -7.79450011e+00 -2.87988286e+00 | -6.95240616e+00 -7.79450011e+00 -2.87988286e+00 9 3.28962191e+00 1.63599241e+01 -1.38979563e+01 | 3.28962191e+00 1.63599241e+01 -1.38979563e+01 10 6.16781452e+00 -1.69735166e+01 1.40546855e+01 | 6.16781452e+00 -1.69735166e+01 1.40546855e+01 11 -2.50503027e+00 8.40809253e+00 2.72315372e+00 | -2.50503027e+00 8.40809253e+00 2.72315372e+00 12 -6.95240616e+00 -7.79450011e+00 -2.87988286e+00 | -6.95240616e+00 -7.79450011e+00 -2.87988286e+00 13 3.28962191e+00 1.63599241e+01 -1.38979563e+01 | 3.28962191e+00 1.63599241e+01 -1.38979563e+01 14 6.16781452e+00 -1.69735166e+01 1.40546855e+01 | 6.16781452e+00 -1.69735166e+01 1.40546855e+01 15 -2.50503027e+00 8.40809253e+00 2.72315372e+00 | -2.50503027e+00 8.40809253e+00 2.72315372e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFF (Configuration in file "config-AlNi-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)) = -1.5020261671953867 2^p V(r_1,...,r_N) = -1.5020261671953767 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 -1.20621617e+01 -1.35267349e+01 -8.48732056e+00 | -1.20621617e+01 -1.35267349e+01 -8.48732056e+00 1 1.66974912e+01 1.28602558e+01 -1.12102345e+01 | 1.66974912e+01 1.28602558e+01 -1.12102345e+01 2 8.08570385e+00 -9.10668231e+00 7.87664106e+00 | 8.08570385e+00 -9.10668231e+00 7.87664106e+00 3 -1.27210334e+01 9.77316146e+00 1.18209140e+01 | -1.27210334e+01 9.77316146e+00 1.18209140e+01 4 -1.20621617e+01 -1.35267349e+01 -8.48732056e+00 | -1.20621617e+01 -1.35267349e+01 -8.48732056e+00 5 1.66974912e+01 1.28602558e+01 -1.12102345e+01 | 1.66974912e+01 1.28602558e+01 -1.12102345e+01 6 8.08570385e+00 -9.10668231e+00 7.87664106e+00 | 8.08570385e+00 -9.10668231e+00 7.87664106e+00 7 -1.27210334e+01 9.77316146e+00 1.18209140e+01 | -1.27210334e+01 9.77316146e+00 1.18209140e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTT (Configuration in file "config-AlNi-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)) = -20.611210494632754 2^p V(r_1,...,r_N) = -20.61121049463265 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 -1.05140047e+01 -3.81094542e+00 -2.17775233e+00 | -1.05140047e+01 -3.81094542e+00 -2.17775233e+00 1 1.26138223e+01 3.40878025e+00 3.53922126e+00 | 1.26138223e+01 3.40878025e+00 3.53922126e+00 2 1.03392284e+01 -2.26121203e+00 2.18554147e+00 | 1.03392284e+01 -2.26121203e+00 2.18554147e+00 3 -1.24390460e+01 2.66337720e+00 -3.54701040e+00 | -1.24390460e+01 2.66337720e+00 -3.54701040e+00 4 -1.05140047e+01 -3.81094542e+00 -2.17775233e+00 | -1.05140047e+01 -3.81094542e+00 -2.17775233e+00 5 1.26138223e+01 3.40878025e+00 3.53922126e+00 | 1.26138223e+01 3.40878025e+00 3.53922126e+00 6 1.03392284e+01 -2.26121203e+00 2.18554147e+00 | 1.03392284e+01 -2.26121203e+00 2.18554147e+00 7 -1.24390460e+01 2.66337720e+00 -3.54701040e+00 | -1.24390460e+01 2.66337720e+00 -3.54701040e+00 8 -1.05140047e+01 -3.81094542e+00 -2.17775233e+00 | -1.05140047e+01 -3.81094542e+00 -2.17775233e+00 9 1.26138223e+01 3.40878025e+00 3.53922126e+00 | 1.26138223e+01 3.40878025e+00 3.53922126e+00 10 1.03392284e+01 -2.26121203e+00 2.18554147e+00 | 1.03392284e+01 -2.26121203e+00 2.18554147e+00 11 -1.24390460e+01 2.66337720e+00 -3.54701040e+00 | -1.24390460e+01 2.66337720e+00 -3.54701040e+00 12 -1.05140047e+01 -3.81094542e+00 -2.17775233e+00 | -1.05140047e+01 -3.81094542e+00 -2.17775233e+00 13 1.26138223e+01 3.40878025e+00 3.53922126e+00 | 1.26138223e+01 3.40878025e+00 3.53922126e+00 14 1.03392284e+01 -2.26121203e+00 2.18554147e+00 | 1.03392284e+01 -2.26121203e+00 2.18554147e+00 15 -1.24390460e+01 2.66337720e+00 -3.54701040e+00 | -1.24390460e+01 2.66337720e+00 -3.54701040e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTF (Configuration in file "config-AlNi-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)) = -1.1299424331494783 2^p V(r_1,...,r_N) = -1.1299424331494845 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 -8.22051759e+00 -2.36462183e+00 -6.43782494e+00 | -8.22051759e+00 -2.36462183e+00 -6.43782494e+00 1 8.71230615e+00 9.09816997e+00 -1.31429786e+01 | 8.71230615e+00 9.09816997e+00 -1.31429786e+01 2 1.19570395e+01 -1.75008254e+01 1.00729836e+01 | 1.19570395e+01 -1.75008254e+01 1.00729836e+01 3 -1.24488280e+01 1.07672773e+01 9.50781997e+00 | -1.24488280e+01 1.07672773e+01 9.50781997e+00 4 -8.22051759e+00 -2.36462183e+00 -6.43782494e+00 | -8.22051759e+00 -2.36462183e+00 -6.43782494e+00 5 8.71230615e+00 9.09816997e+00 -1.31429786e+01 | 8.71230615e+00 9.09816997e+00 -1.31429786e+01 6 1.19570395e+01 -1.75008254e+01 1.00729836e+01 | 1.19570395e+01 -1.75008254e+01 1.00729836e+01 7 -1.24488280e+01 1.07672773e+01 9.50781997e+00 | -1.24488280e+01 1.07672773e+01 9.50781997e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FFT (Configuration in file "config-AlNi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.328879235215588 2^p V(r_1,...,r_N) = -6.328879235215574 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 -1.10605694e+01 -1.09954395e+01 7.44968186e-01 | -1.10605694e+01 -1.09954395e+01 7.44968186e-01 1 1.84573444e+01 9.37914007e+00 5.76133764e+00 | 1.84573444e+01 9.37914007e+00 5.76133764e+00 2 4.90862621e+00 -4.14011031e+00 4.53362788e-01 | 4.90862621e+00 -4.14011031e+00 4.53362788e-01 3 -1.23054011e+01 5.75640976e+00 -6.95966861e+00 | -1.23054011e+01 5.75640976e+00 -6.95966861e+00 4 -1.10605694e+01 -1.09954395e+01 7.44968186e-01 | -1.10605694e+01 -1.09954395e+01 7.44968186e-01 5 1.84573444e+01 9.37914007e+00 5.76133764e+00 | 1.84573444e+01 9.37914007e+00 5.76133764e+00 6 4.90862621e+00 -4.14011031e+00 4.53362788e-01 | 4.90862621e+00 -4.14011031e+00 4.53362788e-01 7 -1.23054011e+01 5.75640976e+00 -6.95966861e+00 | -1.23054011e+01 5.75640976e+00 -6.95966861e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.