!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 Supported species : Al Fe 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)) = 240.98186818635872 2^p V(r_1,...,r_N) = 240.98186818636273 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 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 | 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 1 -1.76296133e+01 1.91014950e+01 3.48313232e+00 | -1.76296133e+01 1.91014950e+01 3.48313232e+00 2 -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 | -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 3 1.02585425e+01 1.94300305e+01 8.12359634e+00 | 1.02585425e+01 1.94300305e+01 8.12359634e+00 4 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 | 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 5 -1.76296133e+01 1.91014950e+01 3.48313232e+00 | -1.76296133e+01 1.91014950e+01 3.48313232e+00 6 -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 | -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 7 1.02585425e+01 1.94300305e+01 8.12359634e+00 | 1.02585425e+01 1.94300305e+01 8.12359634e+00 8 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 | 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 9 -1.76296133e+01 1.91014950e+01 3.48313232e+00 | -1.76296133e+01 1.91014950e+01 3.48313232e+00 10 -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 | -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 11 1.02585425e+01 1.94300305e+01 8.12359634e+00 | 1.02585425e+01 1.94300305e+01 8.12359634e+00 12 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 | 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 13 -1.76296133e+01 1.91014950e+01 3.48313232e+00 | -1.76296133e+01 1.91014950e+01 3.48313232e+00 14 -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 | -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 15 1.02585425e+01 1.94300305e+01 8.12359634e+00 | 1.02585425e+01 1.94300305e+01 8.12359634e+00 16 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 | 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 17 -1.76296133e+01 1.91014950e+01 3.48313232e+00 | -1.76296133e+01 1.91014950e+01 3.48313232e+00 18 -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 | -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 19 1.02585425e+01 1.94300305e+01 8.12359634e+00 | 1.02585425e+01 1.94300305e+01 8.12359634e+00 20 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 | 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 21 -1.76296133e+01 1.91014950e+01 3.48313232e+00 | -1.76296133e+01 1.91014950e+01 3.48313232e+00 22 -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 | -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 23 1.02585425e+01 1.94300305e+01 8.12359634e+00 | 1.02585425e+01 1.94300305e+01 8.12359634e+00 24 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 | 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 25 -1.76296133e+01 1.91014950e+01 3.48313232e+00 | -1.76296133e+01 1.91014950e+01 3.48313232e+00 26 -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 | -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 27 1.02585425e+01 1.94300305e+01 8.12359634e+00 | 1.02585425e+01 1.94300305e+01 8.12359634e+00 28 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 | 1.11198885e+01 -2.28661436e+01 -6.27226524e+00 29 -1.76296133e+01 1.91014950e+01 3.48313232e+00 | -1.76296133e+01 1.91014950e+01 3.48313232e+00 30 -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 | -3.74881775e+00 -1.56653819e+01 -5.33446341e+00 31 1.02585425e+01 1.94300305e+01 8.12359634e+00 | 1.02585425e+01 1.94300305e+01 8.12359634e+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)) = 72.3521239833727 2^p V(r_1,...,r_N) = 72.35212398337273 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 1.64402766e+01 2.11983962e+01 -2.23775653e+01 | 1.64402766e+01 2.11983962e+01 -2.23775653e+01 1 -2.04809606e+01 -1.10902942e+01 -2.25238629e+01 | -2.04809606e+01 -1.10902942e+01 -2.25238629e+01 2 -1.22069822e+01 -7.64401021e+00 1.76078479e+01 | -1.22069822e+01 -7.64401021e+00 1.76078479e+01 3 1.62476663e+01 -2.46409184e+00 2.72935803e+01 | 1.62476663e+01 -2.46409184e+00 2.72935803e+01 4 1.64402766e+01 2.11983962e+01 -2.23775653e+01 | 1.64402766e+01 2.11983962e+01 -2.23775653e+01 5 -2.04809606e+01 -1.10902942e+01 -2.25238629e+01 | -2.04809606e+01 -1.10902942e+01 -2.25238629e+01 6 -1.22069822e+01 -7.64401021e+00 1.76078479e+01 | -1.22069822e+01 -7.64401021e+00 1.76078479e+01 7 1.62476663e+01 -2.46409184e+00 2.72935803e+01 | 1.62476663e+01 -2.46409184e+00 2.72935803e+01 8 1.64402766e+01 2.11983962e+01 -2.23775653e+01 | 1.64402766e+01 2.11983962e+01 -2.23775653e+01 9 -2.04809606e+01 -1.10902942e+01 -2.25238629e+01 | -2.04809606e+01 -1.10902942e+01 -2.25238629e+01 10 -1.22069822e+01 -7.64401021e+00 1.76078479e+01 | -1.22069822e+01 -7.64401021e+00 1.76078479e+01 11 1.62476663e+01 -2.46409184e+00 2.72935803e+01 | 1.62476663e+01 -2.46409184e+00 2.72935803e+01 12 1.64402766e+01 2.11983962e+01 -2.23775653e+01 | 1.64402766e+01 2.11983962e+01 -2.23775653e+01 13 -2.04809606e+01 -1.10902942e+01 -2.25238629e+01 | -2.04809606e+01 -1.10902942e+01 -2.25238629e+01 14 -1.22069822e+01 -7.64401021e+00 1.76078479e+01 | -1.22069822e+01 -7.64401021e+00 1.76078479e+01 15 1.62476663e+01 -2.46409184e+00 2.72935803e+01 | 1.62476663e+01 -2.46409184e+00 2.72935803e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 67.5394671191899 2^p V(r_1,...,r_N) = 67.5394671191898 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 1.03734796e+01 -2.19050561e+01 -1.03980431e+01 | 1.03734796e+01 -2.19050561e+01 -1.03980431e+01 1 -1.48829242e+01 2.07540273e+01 -2.81545786e+00 | -1.48829242e+01 2.07540273e+01 -2.81545786e+00 2 -1.38347342e+01 -2.35563743e+01 6.27351273e+00 | -1.38347342e+01 -2.35563743e+01 6.27351273e+00 3 1.83441788e+01 2.47074030e+01 6.93998826e+00 | 1.83441788e+01 2.47074030e+01 6.93998826e+00 4 1.03734796e+01 -2.19050561e+01 -1.03980431e+01 | 1.03734796e+01 -2.19050561e+01 -1.03980431e+01 5 -1.48829242e+01 2.07540273e+01 -2.81545786e+00 | -1.48829242e+01 2.07540273e+01 -2.81545786e+00 6 -1.38347342e+01 -2.35563743e+01 6.27351273e+00 | -1.38347342e+01 -2.35563743e+01 6.27351273e+00 7 1.83441788e+01 2.47074030e+01 6.93998826e+00 | 1.83441788e+01 2.47074030e+01 6.93998826e+00 8 1.03734796e+01 -2.19050561e+01 -1.03980431e+01 | 1.03734796e+01 -2.19050561e+01 -1.03980431e+01 9 -1.48829242e+01 2.07540273e+01 -2.81545786e+00 | -1.48829242e+01 2.07540273e+01 -2.81545786e+00 10 -1.38347342e+01 -2.35563743e+01 6.27351273e+00 | -1.38347342e+01 -2.35563743e+01 6.27351273e+00 11 1.83441788e+01 2.47074030e+01 6.93998826e+00 | 1.83441788e+01 2.47074030e+01 6.93998826e+00 12 1.03734796e+01 -2.19050561e+01 -1.03980431e+01 | 1.03734796e+01 -2.19050561e+01 -1.03980431e+01 13 -1.48829242e+01 2.07540273e+01 -2.81545786e+00 | -1.48829242e+01 2.07540273e+01 -2.81545786e+00 14 -1.38347342e+01 -2.35563743e+01 6.27351273e+00 | -1.38347342e+01 -2.35563743e+01 6.27351273e+00 15 1.83441788e+01 2.47074030e+01 6.93998826e+00 | 1.83441788e+01 2.47074030e+01 6.93998826e+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)) = 17.546894432981098 2^p V(r_1,...,r_N) = 17.54689443298108 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 1.00755555e+01 -2.11825458e+01 -1.61942592e+01 | 1.00755555e+01 -2.11825458e+01 -1.61942592e+01 1 -1.16389549e+01 1.84936830e+01 -1.54754573e+01 | -1.16389549e+01 1.84936830e+01 -1.54754573e+01 2 -9.85204954e+00 -1.69768403e+01 1.59598547e+01 | -9.85204954e+00 -1.69768403e+01 1.59598547e+01 3 1.14154489e+01 1.96657031e+01 1.57098618e+01 | 1.14154489e+01 1.96657031e+01 1.57098618e+01 4 1.00755555e+01 -2.11825458e+01 -1.61942592e+01 | 1.00755555e+01 -2.11825458e+01 -1.61942592e+01 5 -1.16389549e+01 1.84936830e+01 -1.54754573e+01 | -1.16389549e+01 1.84936830e+01 -1.54754573e+01 6 -9.85204954e+00 -1.69768403e+01 1.59598547e+01 | -9.85204954e+00 -1.69768403e+01 1.59598547e+01 7 1.14154489e+01 1.96657031e+01 1.57098618e+01 | 1.14154489e+01 1.96657031e+01 1.57098618e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 66.1948871486552 2^p V(r_1,...,r_N) = 66.19488714865521 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 -1.79814332e+01 7.22077273e-01 -4.82295299e+00 | -1.79814332e+01 7.22077273e-01 -4.82295299e+00 1 1.80253743e+01 -1.40159030e+01 8.73313020e+00 | 1.80253743e+01 -1.40159030e+01 8.73313020e+00 2 2.04639293e+01 1.62335094e+01 -1.34369589e+01 | 2.04639293e+01 1.62335094e+01 -1.34369589e+01 3 -2.05078704e+01 -2.93968369e+00 9.52678170e+00 | -2.05078704e+01 -2.93968369e+00 9.52678170e+00 4 -1.79814332e+01 7.22077273e-01 -4.82295299e+00 | -1.79814332e+01 7.22077273e-01 -4.82295299e+00 5 1.80253743e+01 -1.40159030e+01 8.73313020e+00 | 1.80253743e+01 -1.40159030e+01 8.73313020e+00 6 2.04639293e+01 1.62335094e+01 -1.34369589e+01 | 2.04639293e+01 1.62335094e+01 -1.34369589e+01 7 -2.05078704e+01 -2.93968369e+00 9.52678170e+00 | -2.05078704e+01 -2.93968369e+00 9.52678170e+00 8 -1.79814332e+01 7.22077273e-01 -4.82295299e+00 | -1.79814332e+01 7.22077273e-01 -4.82295299e+00 9 1.80253743e+01 -1.40159030e+01 8.73313020e+00 | 1.80253743e+01 -1.40159030e+01 8.73313020e+00 10 2.04639293e+01 1.62335094e+01 -1.34369589e+01 | 2.04639293e+01 1.62335094e+01 -1.34369589e+01 11 -2.05078704e+01 -2.93968369e+00 9.52678170e+00 | -2.05078704e+01 -2.93968369e+00 9.52678170e+00 12 -1.79814332e+01 7.22077273e-01 -4.82295299e+00 | -1.79814332e+01 7.22077273e-01 -4.82295299e+00 13 1.80253743e+01 -1.40159030e+01 8.73313020e+00 | 1.80253743e+01 -1.40159030e+01 8.73313020e+00 14 2.04639293e+01 1.62335094e+01 -1.34369589e+01 | 2.04639293e+01 1.62335094e+01 -1.34369589e+01 15 -2.05078704e+01 -2.93968369e+00 9.52678170e+00 | -2.05078704e+01 -2.93968369e+00 9.52678170e+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)) = 25.473179831305842 2^p V(r_1,...,r_N) = 25.47317983130584 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 -2.50180720e+01 -2.23125425e+00 -2.13296049e+01 | -2.50180720e+01 -2.23125425e+00 -2.13296049e+01 1 1.76254665e+01 5.24443139e+00 -1.87056059e+01 | 1.76254665e+01 5.24443139e+00 -1.87056059e+01 2 2.50575194e+01 1.70163253e+00 2.24724748e+01 | 2.50575194e+01 1.70163253e+00 2.24724748e+01 3 -1.76649140e+01 -4.71480967e+00 1.75627361e+01 | -1.76649140e+01 -4.71480967e+00 1.75627361e+01 4 -2.50180720e+01 -2.23125425e+00 -2.13296049e+01 | -2.50180720e+01 -2.23125425e+00 -2.13296049e+01 5 1.76254665e+01 5.24443139e+00 -1.87056059e+01 | 1.76254665e+01 5.24443139e+00 -1.87056059e+01 6 2.50575194e+01 1.70163253e+00 2.24724748e+01 | 2.50575194e+01 1.70163253e+00 2.24724748e+01 7 -1.76649140e+01 -4.71480967e+00 1.75627361e+01 | -1.76649140e+01 -4.71480967e+00 1.75627361e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 44.55384401195847 2^p V(r_1,...,r_N) = 44.55384401195843 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 -2.46576975e+01 -2.21457639e+01 1.15015802e+01 | -2.46576975e+01 -2.21457639e+01 1.15015802e+01 1 2.43944818e+01 2.14499693e+01 -1.16467824e+01 | 2.43944818e+01 2.14499693e+01 -1.16467824e+01 2 3.26478186e+01 -2.49261120e+01 -4.46869161e+00 | 3.26478186e+01 -2.49261120e+01 -4.46869161e+00 3 -3.23846029e+01 2.56219066e+01 4.61389379e+00 | -3.23846029e+01 2.56219066e+01 4.61389379e+00 4 -2.46576975e+01 -2.21457639e+01 1.15015802e+01 | -2.46576975e+01 -2.21457639e+01 1.15015802e+01 5 2.43944818e+01 2.14499693e+01 -1.16467824e+01 | 2.43944818e+01 2.14499693e+01 -1.16467824e+01 6 3.26478186e+01 -2.49261120e+01 -4.46869161e+00 | 3.26478186e+01 -2.49261120e+01 -4.46869161e+00 7 -3.23846029e+01 2.56219066e+01 4.61389379e+00 | -3.23846029e+01 2.56219066e+01 4.61389379e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34.18861570851355 2^p V(r_1,...,r_N) = 34.188615708512714 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 -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 | -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 1 1.29978909e+01 4.75862487e+00 -1.98746587e+01 | 1.29978909e+01 4.75862487e+00 -1.98746587e+01 2 1.00486647e+01 -4.60280972e+00 1.58143869e+01 | 1.00486647e+01 -4.60280972e+00 1.58143869e+01 3 -1.34999243e+01 2.40588034e+01 3.27040196e+01 | -1.34999243e+01 2.40588034e+01 3.27040196e+01 4 -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 | -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 5 1.29978909e+01 4.75862487e+00 -1.98746587e+01 | 1.29978909e+01 4.75862487e+00 -1.98746587e+01 6 1.00486647e+01 -4.60280972e+00 1.58143869e+01 | 1.00486647e+01 -4.60280972e+00 1.58143869e+01 7 -1.34999243e+01 2.40588034e+01 3.27040196e+01 | -1.34999243e+01 2.40588034e+01 3.27040196e+01 8 -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 | -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 9 1.29978909e+01 4.75862487e+00 -1.98746587e+01 | 1.29978909e+01 4.75862487e+00 -1.98746587e+01 10 1.00486647e+01 -4.60280972e+00 1.58143869e+01 | 1.00486647e+01 -4.60280972e+00 1.58143869e+01 11 -1.34999243e+01 2.40588034e+01 3.27040196e+01 | -1.34999243e+01 2.40588034e+01 3.27040196e+01 12 -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 | -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 13 1.29978909e+01 4.75862487e+00 -1.98746587e+01 | 1.29978909e+01 4.75862487e+00 -1.98746587e+01 14 1.00486647e+01 -4.60280972e+00 1.58143869e+01 | 1.00486647e+01 -4.60280972e+00 1.58143869e+01 15 -1.34999243e+01 2.40588034e+01 3.27040196e+01 | -1.34999243e+01 2.40588034e+01 3.27040196e+01 16 -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 | -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 17 1.29978909e+01 4.75862487e+00 -1.98746587e+01 | 1.29978909e+01 4.75862487e+00 -1.98746587e+01 18 1.00486647e+01 -4.60280972e+00 1.58143869e+01 | 1.00486647e+01 -4.60280972e+00 1.58143869e+01 19 -1.34999243e+01 2.40588034e+01 3.27040196e+01 | -1.34999243e+01 2.40588034e+01 3.27040196e+01 20 -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 | -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 21 1.29978909e+01 4.75862487e+00 -1.98746587e+01 | 1.29978909e+01 4.75862487e+00 -1.98746587e+01 22 1.00486647e+01 -4.60280972e+00 1.58143869e+01 | 1.00486647e+01 -4.60280972e+00 1.58143869e+01 23 -1.34999243e+01 2.40588034e+01 3.27040196e+01 | -1.34999243e+01 2.40588034e+01 3.27040196e+01 24 -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 | -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 25 1.29978909e+01 4.75862487e+00 -1.98746587e+01 | 1.29978909e+01 4.75862487e+00 -1.98746587e+01 26 1.00486647e+01 -4.60280972e+00 1.58143869e+01 | 1.00486647e+01 -4.60280972e+00 1.58143869e+01 27 -1.34999243e+01 2.40588034e+01 3.27040196e+01 | -1.34999243e+01 2.40588034e+01 3.27040196e+01 28 -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 | -9.54663129e+00 -2.42146185e+01 -2.86437478e+01 29 1.29978909e+01 4.75862487e+00 -1.98746587e+01 | 1.29978909e+01 4.75862487e+00 -1.98746587e+01 30 1.00486647e+01 -4.60280972e+00 1.58143869e+01 | 1.00486647e+01 -4.60280972e+00 1.58143869e+01 31 -1.34999243e+01 2.40588034e+01 3.27040196e+01 | -1.34999243e+01 2.40588034e+01 3.27040196e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 73.40684038669902 2^p V(r_1,...,r_N) = 73.40684038669892 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 -2.95109832e+01 5.50164063e+01 -6.50282275e+01 | -2.95109832e+01 5.50164063e+01 -6.50282275e+01 1 2.85110606e+01 -2.54193382e+01 -1.92256224e+01 | 2.85110606e+01 -2.54193382e+01 -1.92256224e+01 2 3.14917137e+01 2.00155792e+01 3.33971696e+01 | 3.14917137e+01 2.00155792e+01 3.33971696e+01 3 -3.04917911e+01 -4.96126473e+01 5.08566803e+01 | -3.04917911e+01 -4.96126473e+01 5.08566803e+01 4 -2.95109832e+01 5.50164063e+01 -6.50282275e+01 | -2.95109832e+01 5.50164063e+01 -6.50282275e+01 5 2.85110606e+01 -2.54193382e+01 -1.92256224e+01 | 2.85110606e+01 -2.54193382e+01 -1.92256224e+01 6 3.14917137e+01 2.00155792e+01 3.33971696e+01 | 3.14917137e+01 2.00155792e+01 3.33971696e+01 7 -3.04917911e+01 -4.96126473e+01 5.08566803e+01 | -3.04917911e+01 -4.96126473e+01 5.08566803e+01 8 -2.95109832e+01 5.50164063e+01 -6.50282275e+01 | -2.95109832e+01 5.50164063e+01 -6.50282275e+01 9 2.85110606e+01 -2.54193382e+01 -1.92256224e+01 | 2.85110606e+01 -2.54193382e+01 -1.92256224e+01 10 3.14917137e+01 2.00155792e+01 3.33971696e+01 | 3.14917137e+01 2.00155792e+01 3.33971696e+01 11 -3.04917911e+01 -4.96126473e+01 5.08566803e+01 | -3.04917911e+01 -4.96126473e+01 5.08566803e+01 12 -2.95109832e+01 5.50164063e+01 -6.50282275e+01 | -2.95109832e+01 5.50164063e+01 -6.50282275e+01 13 2.85110606e+01 -2.54193382e+01 -1.92256224e+01 | 2.85110606e+01 -2.54193382e+01 -1.92256224e+01 14 3.14917137e+01 2.00155792e+01 3.33971696e+01 | 3.14917137e+01 2.00155792e+01 3.33971696e+01 15 -3.04917911e+01 -4.96126473e+01 5.08566803e+01 | -3.04917911e+01 -4.96126473e+01 5.08566803e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23.412900617193866 2^p V(r_1,...,r_N) = 23.412900617193912 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 -1.43662762e+01 -1.33485738e+01 -1.31815057e+01 | -1.43662762e+01 -1.33485738e+01 -1.31815057e+01 1 -9.82387617e-01 3.02852903e+01 -3.05825400e+01 | -9.82387617e-01 3.02852903e+01 -3.05825400e+01 2 1.20895412e+01 -3.21950871e+01 3.10199832e+01 | 1.20895412e+01 -3.21950871e+01 3.10199832e+01 3 3.25912259e+00 1.52583705e+01 1.27440625e+01 | 3.25912259e+00 1.52583705e+01 1.27440625e+01 4 -1.43662762e+01 -1.33485738e+01 -1.31815057e+01 | -1.43662762e+01 -1.33485738e+01 -1.31815057e+01 5 -9.82387617e-01 3.02852903e+01 -3.05825400e+01 | -9.82387617e-01 3.02852903e+01 -3.05825400e+01 6 1.20895412e+01 -3.21950871e+01 3.10199832e+01 | 1.20895412e+01 -3.21950871e+01 3.10199832e+01 7 3.25912259e+00 1.52583705e+01 1.27440625e+01 | 3.25912259e+00 1.52583705e+01 1.27440625e+01 8 -1.43662762e+01 -1.33485738e+01 -1.31815057e+01 | -1.43662762e+01 -1.33485738e+01 -1.31815057e+01 9 -9.82387617e-01 3.02852903e+01 -3.05825400e+01 | -9.82387617e-01 3.02852903e+01 -3.05825400e+01 10 1.20895412e+01 -3.21950871e+01 3.10199832e+01 | 1.20895412e+01 -3.21950871e+01 3.10199832e+01 11 3.25912259e+00 1.52583705e+01 1.27440625e+01 | 3.25912259e+00 1.52583705e+01 1.27440625e+01 12 -1.43662762e+01 -1.33485738e+01 -1.31815057e+01 | -1.43662762e+01 -1.33485738e+01 -1.31815057e+01 13 -9.82387617e-01 3.02852903e+01 -3.05825400e+01 | -9.82387617e-01 3.02852903e+01 -3.05825400e+01 14 1.20895412e+01 -3.21950871e+01 3.10199832e+01 | 1.20895412e+01 -3.21950871e+01 3.10199832e+01 15 3.25912259e+00 1.52583705e+01 1.27440625e+01 | 3.25912259e+00 1.52583705e+01 1.27440625e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.049361132189917 2^p V(r_1,...,r_N) = -2.0493611321898864 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 -7.53640203e-01 -1.04020823e+01 -1.25032231e+01 | -7.53640203e-01 -1.04020823e+01 -1.25032231e+01 1 -7.51144958e-01 4.65107196e+00 -5.00496267e+00 | -7.51144958e-01 4.65107196e+00 -5.00496267e+00 2 -1.61301331e+01 -2.12772778e+01 1.00543834e+01 | -1.61301331e+01 -2.12772778e+01 1.00543834e+01 3 1.76349183e+01 2.70282882e+01 7.45380233e+00 | 1.76349183e+01 2.70282882e+01 7.45380233e+00 4 -7.53640203e-01 -1.04020823e+01 -1.25032231e+01 | -7.53640203e-01 -1.04020823e+01 -1.25032231e+01 5 -7.51144958e-01 4.65107196e+00 -5.00496267e+00 | -7.51144958e-01 4.65107196e+00 -5.00496267e+00 6 -1.61301331e+01 -2.12772778e+01 1.00543834e+01 | -1.61301331e+01 -2.12772778e+01 1.00543834e+01 7 1.76349183e+01 2.70282882e+01 7.45380233e+00 | 1.76349183e+01 2.70282882e+01 7.45380233e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 102.54412337287437 2^p V(r_1,...,r_N) = 102.54412337287401 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 -5.62422703e+01 -1.31048919e+01 4.88896711e+01 | -5.62422703e+01 -1.31048919e+01 4.88896711e+01 1 2.94868407e+01 2.28960298e+01 -6.94103123e-01 | 2.94868407e+01 2.28960298e+01 -6.94103123e-01 2 6.09544110e+01 -1.44622462e+01 -3.74212098e+01 | 6.09544110e+01 -1.44622462e+01 -3.74212098e+01 3 -3.41989813e+01 4.67110835e+00 -1.07743582e+01 | -3.41989813e+01 4.67110835e+00 -1.07743582e+01 4 -5.62422703e+01 -1.31048919e+01 4.88896711e+01 | -5.62422703e+01 -1.31048919e+01 4.88896711e+01 5 2.94868407e+01 2.28960298e+01 -6.94103123e-01 | 2.94868407e+01 2.28960298e+01 -6.94103123e-01 6 6.09544110e+01 -1.44622462e+01 -3.74212098e+01 | 6.09544110e+01 -1.44622462e+01 -3.74212098e+01 7 -3.41989813e+01 4.67110835e+00 -1.07743582e+01 | -3.41989813e+01 4.67110835e+00 -1.07743582e+01 8 -5.62422703e+01 -1.31048919e+01 4.88896711e+01 | -5.62422703e+01 -1.31048919e+01 4.88896711e+01 9 2.94868407e+01 2.28960298e+01 -6.94103123e-01 | 2.94868407e+01 2.28960298e+01 -6.94103123e-01 10 6.09544110e+01 -1.44622462e+01 -3.74212098e+01 | 6.09544110e+01 -1.44622462e+01 -3.74212098e+01 11 -3.41989813e+01 4.67110835e+00 -1.07743582e+01 | -3.41989813e+01 4.67110835e+00 -1.07743582e+01 12 -5.62422703e+01 -1.31048919e+01 4.88896711e+01 | -5.62422703e+01 -1.31048919e+01 4.88896711e+01 13 2.94868407e+01 2.28960298e+01 -6.94103123e-01 | 2.94868407e+01 2.28960298e+01 -6.94103123e-01 14 6.09544110e+01 -1.44622462e+01 -3.74212098e+01 | 6.09544110e+01 -1.44622462e+01 -3.74212098e+01 15 -3.41989813e+01 4.67110835e+00 -1.07743582e+01 | -3.41989813e+01 4.67110835e+00 -1.07743582e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.32108096739101 2^p V(r_1,...,r_N) = 10.321080967391005 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 -3.36257684e+01 4.23654497e+00 -2.31930121e+01 | -3.36257684e+01 4.23654497e+00 -2.31930121e+01 1 9.69631198e+00 -1.33825234e+01 -2.02120920e+01 | 9.69631198e+00 -1.33825234e+01 -2.02120920e+01 2 3.38791194e+01 1.35128426e+01 3.15546121e+01 | 3.38791194e+01 1.35128426e+01 3.15546121e+01 3 -9.94966298e+00 -4.36686409e+00 1.18504920e+01 | -9.94966298e+00 -4.36686409e+00 1.18504920e+01 4 -3.36257684e+01 4.23654497e+00 -2.31930121e+01 | -3.36257684e+01 4.23654497e+00 -2.31930121e+01 5 9.69631198e+00 -1.33825234e+01 -2.02120920e+01 | 9.69631198e+00 -1.33825234e+01 -2.02120920e+01 6 3.38791194e+01 1.35128426e+01 3.15546121e+01 | 3.38791194e+01 1.35128426e+01 3.15546121e+01 7 -9.94966298e+00 -4.36686409e+00 1.18504920e+01 | -9.94966298e+00 -4.36686409e+00 1.18504920e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.3196102815348345 2^p V(r_1,...,r_N) = 5.319610281534856 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 -2.08910760e+01 -2.97413489e+01 2.54706518e+00 | -2.08910760e+01 -2.97413489e+01 2.54706518e+00 1 2.20519116e+01 2.31104407e+01 -4.18781189e+00 | 2.20519116e+01 2.31104407e+01 -4.18781189e+00 2 8.70493398e+00 -9.74199109e+00 6.51778537e+00 | 8.70493398e+00 -9.74199109e+00 6.51778537e+00 3 -9.86576959e+00 1.63728993e+01 -4.87703866e+00 | -9.86576959e+00 1.63728993e+01 -4.87703866e+00 4 -2.08910760e+01 -2.97413489e+01 2.54706518e+00 | -2.08910760e+01 -2.97413489e+01 2.54706518e+00 5 2.20519116e+01 2.31104407e+01 -4.18781189e+00 | 2.20519116e+01 2.31104407e+01 -4.18781189e+00 6 8.70493398e+00 -9.74199109e+00 6.51778537e+00 | 8.70493398e+00 -9.74199109e+00 6.51778537e+00 7 -9.86576959e+00 1.63728993e+01 -4.87703866e+00 | -9.86576959e+00 1.63728993e+01 -4.87703866e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TTT (Configuration in file "config-AlFe-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)) = 203.856251592879 2^p V(r_1,...,r_N) = 203.85625159287954 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 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 | 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 1 -1.73538280e+01 -3.91118908e+01 4.15541825e+01 | -1.73538280e+01 -3.91118908e+01 4.15541825e+01 2 -1.10722703e+01 3.40452817e+01 -2.86103198e+01 | -1.10722703e+01 3.40452817e+01 -2.86103198e+01 3 1.28976938e+01 3.62165100e+01 2.83907469e+01 | 1.28976938e+01 3.62165100e+01 2.83907469e+01 4 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 | 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 5 -1.73538280e+01 -3.91118908e+01 4.15541825e+01 | -1.73538280e+01 -3.91118908e+01 4.15541825e+01 6 -1.10722703e+01 3.40452817e+01 -2.86103198e+01 | -1.10722703e+01 3.40452817e+01 -2.86103198e+01 7 1.28976938e+01 3.62165100e+01 2.83907469e+01 | 1.28976938e+01 3.62165100e+01 2.83907469e+01 8 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 | 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 9 -1.73538280e+01 -3.91118908e+01 4.15541825e+01 | -1.73538280e+01 -3.91118908e+01 4.15541825e+01 10 -1.10722703e+01 3.40452817e+01 -2.86103198e+01 | -1.10722703e+01 3.40452817e+01 -2.86103198e+01 11 1.28976938e+01 3.62165100e+01 2.83907469e+01 | 1.28976938e+01 3.62165100e+01 2.83907469e+01 12 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 | 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 13 -1.73538280e+01 -3.91118908e+01 4.15541825e+01 | -1.73538280e+01 -3.91118908e+01 4.15541825e+01 14 -1.10722703e+01 3.40452817e+01 -2.86103198e+01 | -1.10722703e+01 3.40452817e+01 -2.86103198e+01 15 1.28976938e+01 3.62165100e+01 2.83907469e+01 | 1.28976938e+01 3.62165100e+01 2.83907469e+01 16 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 | 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 17 -1.73538280e+01 -3.91118908e+01 4.15541825e+01 | -1.73538280e+01 -3.91118908e+01 4.15541825e+01 18 -1.10722703e+01 3.40452817e+01 -2.86103198e+01 | -1.10722703e+01 3.40452817e+01 -2.86103198e+01 19 1.28976938e+01 3.62165100e+01 2.83907469e+01 | 1.28976938e+01 3.62165100e+01 2.83907469e+01 20 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 | 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 21 -1.73538280e+01 -3.91118908e+01 4.15541825e+01 | -1.73538280e+01 -3.91118908e+01 4.15541825e+01 22 -1.10722703e+01 3.40452817e+01 -2.86103198e+01 | -1.10722703e+01 3.40452817e+01 -2.86103198e+01 23 1.28976938e+01 3.62165100e+01 2.83907469e+01 | 1.28976938e+01 3.62165100e+01 2.83907469e+01 24 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 | 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 25 -1.73538280e+01 -3.91118908e+01 4.15541825e+01 | -1.73538280e+01 -3.91118908e+01 4.15541825e+01 26 -1.10722703e+01 3.40452817e+01 -2.86103198e+01 | -1.10722703e+01 3.40452817e+01 -2.86103198e+01 27 1.28976938e+01 3.62165100e+01 2.83907469e+01 | 1.28976938e+01 3.62165100e+01 2.83907469e+01 28 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 | 1.55284046e+01 -3.11499009e+01 -4.13346096e+01 29 -1.73538280e+01 -3.91118908e+01 4.15541825e+01 | -1.73538280e+01 -3.91118908e+01 4.15541825e+01 30 -1.10722703e+01 3.40452817e+01 -2.86103198e+01 | -1.10722703e+01 3.40452817e+01 -2.86103198e+01 31 1.28976938e+01 3.62165100e+01 2.83907469e+01 | 1.28976938e+01 3.62165100e+01 2.83907469e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TTF (Configuration in file "config-AlFe-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)) = 21.23132139472226 2^p V(r_1,...,r_N) = 21.231321394722134 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 1.74392289e+01 1.45714846e+01 -1.49234245e+01 | 1.74392289e+01 1.45714846e+01 -1.49234245e+01 1 -2.88645187e+01 -1.10995014e+01 -1.97655833e+01 | -2.88645187e+01 -1.10995014e+01 -1.97655833e+01 2 -6.30365665e+00 -3.10699379e+00 7.71215061e+00 | -6.30365665e+00 -3.10699379e+00 7.71215061e+00 3 1.77289465e+01 -3.64989413e-01 2.69768572e+01 | 1.77289465e+01 -3.64989413e-01 2.69768572e+01 4 1.74392289e+01 1.45714846e+01 -1.49234245e+01 | 1.74392289e+01 1.45714846e+01 -1.49234245e+01 5 -2.88645187e+01 -1.10995014e+01 -1.97655833e+01 | -2.88645187e+01 -1.10995014e+01 -1.97655833e+01 6 -6.30365665e+00 -3.10699379e+00 7.71215061e+00 | -6.30365665e+00 -3.10699379e+00 7.71215061e+00 7 1.77289465e+01 -3.64989413e-01 2.69768572e+01 | 1.77289465e+01 -3.64989413e-01 2.69768572e+01 8 1.74392289e+01 1.45714846e+01 -1.49234245e+01 | 1.74392289e+01 1.45714846e+01 -1.49234245e+01 9 -2.88645187e+01 -1.10995014e+01 -1.97655833e+01 | -2.88645187e+01 -1.10995014e+01 -1.97655833e+01 10 -6.30365665e+00 -3.10699379e+00 7.71215061e+00 | -6.30365665e+00 -3.10699379e+00 7.71215061e+00 11 1.77289465e+01 -3.64989413e-01 2.69768572e+01 | 1.77289465e+01 -3.64989413e-01 2.69768572e+01 12 1.74392289e+01 1.45714846e+01 -1.49234245e+01 | 1.74392289e+01 1.45714846e+01 -1.49234245e+01 13 -2.88645187e+01 -1.10995014e+01 -1.97655833e+01 | -2.88645187e+01 -1.10995014e+01 -1.97655833e+01 14 -6.30365665e+00 -3.10699379e+00 7.71215061e+00 | -6.30365665e+00 -3.10699379e+00 7.71215061e+00 15 1.77289465e+01 -3.64989413e-01 2.69768572e+01 | 1.77289465e+01 -3.64989413e-01 2.69768572e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TFT (Configuration in file "config-AlFe-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)) = -2.75931221319022 2^p V(r_1,...,r_N) = -2.7593122131902867 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 1.12249671e+01 -1.44196195e+01 -1.52707484e+01 | 1.12249671e+01 -1.44196195e+01 -1.52707484e+01 1 2.23387863e+00 1.47505342e+01 -3.49672857e+00 | 2.23387863e+00 1.47505342e+01 -3.49672857e+00 2 -8.15573410e+00 -1.23793682e+01 1.63392531e+01 | -8.15573410e+00 -1.23793682e+01 1.63392531e+01 3 -5.30311159e+00 1.20484535e+01 2.42822386e+00 | -5.30311159e+00 1.20484535e+01 2.42822386e+00 4 1.12249671e+01 -1.44196195e+01 -1.52707484e+01 | 1.12249671e+01 -1.44196195e+01 -1.52707484e+01 5 2.23387863e+00 1.47505342e+01 -3.49672857e+00 | 2.23387863e+00 1.47505342e+01 -3.49672857e+00 6 -8.15573410e+00 -1.23793682e+01 1.63392531e+01 | -8.15573410e+00 -1.23793682e+01 1.63392531e+01 7 -5.30311159e+00 1.20484535e+01 2.42822386e+00 | -5.30311159e+00 1.20484535e+01 2.42822386e+00 8 1.12249671e+01 -1.44196195e+01 -1.52707484e+01 | 1.12249671e+01 -1.44196195e+01 -1.52707484e+01 9 2.23387863e+00 1.47505342e+01 -3.49672857e+00 | 2.23387863e+00 1.47505342e+01 -3.49672857e+00 10 -8.15573410e+00 -1.23793682e+01 1.63392531e+01 | -8.15573410e+00 -1.23793682e+01 1.63392531e+01 11 -5.30311159e+00 1.20484535e+01 2.42822386e+00 | -5.30311159e+00 1.20484535e+01 2.42822386e+00 12 1.12249671e+01 -1.44196195e+01 -1.52707484e+01 | 1.12249671e+01 -1.44196195e+01 -1.52707484e+01 13 2.23387863e+00 1.47505342e+01 -3.49672857e+00 | 2.23387863e+00 1.47505342e+01 -3.49672857e+00 14 -8.15573410e+00 -1.23793682e+01 1.63392531e+01 | -8.15573410e+00 -1.23793682e+01 1.63392531e+01 15 -5.30311159e+00 1.20484535e+01 2.42822386e+00 | -5.30311159e+00 1.20484535e+01 2.42822386e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = TFF (Configuration in file "config-AlFe-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)) = 21.16134264035802 2^p V(r_1,...,r_N) = 21.161342640358054 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 -9.72789595e+00 -1.76337202e+01 -3.37962644e+01 | -9.72789595e+00 -1.76337202e+01 -3.37962644e+01 1 5.90955557e-01 1.16143060e+01 -9.21072564e+00 | 5.90955557e-01 1.16143060e+01 -9.21072564e+00 2 3.51143841e+00 -2.15350654e+01 1.86122204e+01 | 3.51143841e+00 -2.15350654e+01 1.86122204e+01 3 5.62550198e+00 2.75544796e+01 2.43947696e+01 | 5.62550198e+00 2.75544796e+01 2.43947696e+01 4 -9.72789595e+00 -1.76337202e+01 -3.37962644e+01 | -9.72789595e+00 -1.76337202e+01 -3.37962644e+01 5 5.90955557e-01 1.16143060e+01 -9.21072564e+00 | 5.90955557e-01 1.16143060e+01 -9.21072564e+00 6 3.51143841e+00 -2.15350654e+01 1.86122204e+01 | 3.51143841e+00 -2.15350654e+01 1.86122204e+01 7 5.62550198e+00 2.75544796e+01 2.43947696e+01 | 5.62550198e+00 2.75544796e+01 2.43947696e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FTT (Configuration in file "config-AlFe-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)) = 43.878044840987044 2^p V(r_1,...,r_N) = 43.87804484098708 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 -2.85015200e+01 -6.71659189e+00 -1.15710336e+01 | -2.85015200e+01 -6.71659189e+00 -1.15710336e+01 1 3.22197720e+01 6.97553917e+00 -1.39830335e+01 | 3.22197720e+01 6.97553917e+00 -1.39830335e+01 2 2.45563353e+01 -5.36283463e+00 1.23622082e+01 | 2.45563353e+01 -5.36283463e+00 1.23622082e+01 3 -2.82745873e+01 5.10388735e+00 1.31918589e+01 | -2.82745873e+01 5.10388735e+00 1.31918589e+01 4 -2.85015200e+01 -6.71659189e+00 -1.15710336e+01 | -2.85015200e+01 -6.71659189e+00 -1.15710336e+01 5 3.22197720e+01 6.97553917e+00 -1.39830335e+01 | 3.22197720e+01 6.97553917e+00 -1.39830335e+01 6 2.45563353e+01 -5.36283463e+00 1.23622082e+01 | 2.45563353e+01 -5.36283463e+00 1.23622082e+01 7 -2.82745873e+01 5.10388735e+00 1.31918589e+01 | -2.82745873e+01 5.10388735e+00 1.31918589e+01 8 -2.85015200e+01 -6.71659189e+00 -1.15710336e+01 | -2.85015200e+01 -6.71659189e+00 -1.15710336e+01 9 3.22197720e+01 6.97553917e+00 -1.39830335e+01 | 3.22197720e+01 6.97553917e+00 -1.39830335e+01 10 2.45563353e+01 -5.36283463e+00 1.23622082e+01 | 2.45563353e+01 -5.36283463e+00 1.23622082e+01 11 -2.82745873e+01 5.10388735e+00 1.31918589e+01 | -2.82745873e+01 5.10388735e+00 1.31918589e+01 12 -2.85015200e+01 -6.71659189e+00 -1.15710336e+01 | -2.85015200e+01 -6.71659189e+00 -1.15710336e+01 13 3.22197720e+01 6.97553917e+00 -1.39830335e+01 | 3.22197720e+01 6.97553917e+00 -1.39830335e+01 14 2.45563353e+01 -5.36283463e+00 1.23622082e+01 | 2.45563353e+01 -5.36283463e+00 1.23622082e+01 15 -2.82745873e+01 5.10388735e+00 1.31918589e+01 | -2.82745873e+01 5.10388735e+00 1.31918589e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FTF (Configuration in file "config-AlFe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.84164221310196 2^p V(r_1,...,r_N) = 16.84164221310195 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 -3.14849582e+01 -6.82862424e+00 -2.55987987e+01 | -3.14849582e+01 -6.82862424e+00 -2.55987987e+01 1 1.34084754e+01 1.38556456e+01 -1.96799773e+01 | 1.34084754e+01 1.38556456e+01 -1.96799773e+01 2 3.40985549e+01 -2.01551499e+01 3.35540170e+01 | 3.40985549e+01 -2.01551499e+01 3.35540170e+01 3 -1.60220722e+01 1.31281285e+01 1.17247590e+01 | -1.60220722e+01 1.31281285e+01 1.17247590e+01 4 -3.14849582e+01 -6.82862424e+00 -2.55987987e+01 | -3.14849582e+01 -6.82862424e+00 -2.55987987e+01 5 1.34084754e+01 1.38556456e+01 -1.96799773e+01 | 1.34084754e+01 1.38556456e+01 -1.96799773e+01 6 3.40985549e+01 -2.01551499e+01 3.35540170e+01 | 3.40985549e+01 -2.01551499e+01 3.35540170e+01 7 -1.60220722e+01 1.31281285e+01 1.17247590e+01 | -1.60220722e+01 1.31281285e+01 1.17247590e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Fe, PBC = FFT (Configuration in file "config-AlFe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.907823307528525 2^p V(r_1,...,r_N) = 1.9078233075285234 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 -1.61014945e+01 -7.93789735e+00 -6.77272780e+00 | -1.61014945e+01 -7.93789735e+00 -6.77272780e+00 1 1.24470445e+01 1.61238730e+01 -4.84379630e+00 | 1.24470445e+01 1.61238730e+01 -4.84379630e+00 2 1.43563845e+01 -1.82306244e+01 1.08331629e+01 | 1.43563845e+01 -1.82306244e+01 1.08331629e+01 3 -1.07019345e+01 1.00446488e+01 7.83361227e-01 | -1.07019345e+01 1.00446488e+01 7.83361227e-01 4 -1.61014945e+01 -7.93789735e+00 -6.77272780e+00 | -1.61014945e+01 -7.93789735e+00 -6.77272780e+00 5 1.24470445e+01 1.61238730e+01 -4.84379630e+00 | 1.24470445e+01 1.61238730e+01 -4.84379630e+00 6 1.43563845e+01 -1.82306244e+01 1.08331629e+01 | 1.43563845e+01 -1.82306244e+01 1.08331629e+01 7 -1.07019345e+01 1.00446488e+01 7.83361227e-01 | -1.07019345e+01 1.00446488e+01 7.83361227e-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.