!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 Supported species : Al Pb 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)) = 160.46461432415072 2^p V(r_1,...,r_N) = 160.46461432415012 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 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 | 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 1 -2.94011674e+00 3.13370170e+00 -1.97629006e-01 | -2.94011674e+00 3.13370170e+00 -1.97629006e-01 2 -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 | -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 3 4.01395551e+00 3.80939964e+00 2.87307557e-01 | 4.01395551e+00 3.80939964e+00 2.87307557e-01 4 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 | 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 5 -2.94011674e+00 3.13370170e+00 -1.97629006e-01 | -2.94011674e+00 3.13370170e+00 -1.97629006e-01 6 -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 | -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 7 4.01395551e+00 3.80939964e+00 2.87307557e-01 | 4.01395551e+00 3.80939964e+00 2.87307557e-01 8 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 | 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 9 -2.94011674e+00 3.13370170e+00 -1.97629006e-01 | -2.94011674e+00 3.13370170e+00 -1.97629006e-01 10 -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 | -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 11 4.01395551e+00 3.80939964e+00 2.87307557e-01 | 4.01395551e+00 3.80939964e+00 2.87307557e-01 12 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 | 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 13 -2.94011674e+00 3.13370170e+00 -1.97629006e-01 | -2.94011674e+00 3.13370170e+00 -1.97629006e-01 14 -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 | -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 15 4.01395551e+00 3.80939964e+00 2.87307557e-01 | 4.01395551e+00 3.80939964e+00 2.87307557e-01 16 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 | 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 17 -2.94011674e+00 3.13370170e+00 -1.97629006e-01 | -2.94011674e+00 3.13370170e+00 -1.97629006e-01 18 -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 | -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 19 4.01395551e+00 3.80939964e+00 2.87307557e-01 | 4.01395551e+00 3.80939964e+00 2.87307557e-01 20 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 | 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 21 -2.94011674e+00 3.13370170e+00 -1.97629006e-01 | -2.94011674e+00 3.13370170e+00 -1.97629006e-01 22 -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 | -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 23 4.01395551e+00 3.80939964e+00 2.87307557e-01 | 4.01395551e+00 3.80939964e+00 2.87307557e-01 24 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 | 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 25 -2.94011674e+00 3.13370170e+00 -1.97629006e-01 | -2.94011674e+00 3.13370170e+00 -1.97629006e-01 26 -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 | -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 27 4.01395551e+00 3.80939964e+00 2.87307557e-01 | 4.01395551e+00 3.80939964e+00 2.87307557e-01 28 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 | 1.12950105e+00 -2.67547534e+00 -4.21595810e-02 29 -2.94011674e+00 3.13370170e+00 -1.97629006e-01 | -2.94011674e+00 3.13370170e+00 -1.97629006e-01 30 -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 | -2.20333982e+00 -4.26762601e+00 -4.75189705e-02 31 4.01395551e+00 3.80939964e+00 2.87307557e-01 | 4.01395551e+00 3.80939964e+00 2.87307557e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 61.70806573998906 2^p V(r_1,...,r_N) = 61.70806573998916 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 5.90401103e+00 -6.37183623e-01 -1.38523988e+01 | 5.90401103e+00 -6.37183623e-01 -1.38523988e+01 1 -5.70079074e+00 1.66756753e-01 -1.48002563e+01 | -5.70079074e+00 1.66756753e-01 -1.48002563e+01 2 -6.30950335e+00 1.81483709e-01 1.55854568e+01 | -6.30950335e+00 1.81483709e-01 1.55854568e+01 3 6.10628305e+00 2.88943161e-01 1.30671983e+01 | 6.10628305e+00 2.88943161e-01 1.30671983e+01 4 5.90401103e+00 -6.37183623e-01 -1.38523988e+01 | 5.90401103e+00 -6.37183623e-01 -1.38523988e+01 5 -5.70079074e+00 1.66756753e-01 -1.48002563e+01 | -5.70079074e+00 1.66756753e-01 -1.48002563e+01 6 -6.30950335e+00 1.81483709e-01 1.55854568e+01 | -6.30950335e+00 1.81483709e-01 1.55854568e+01 7 6.10628305e+00 2.88943161e-01 1.30671983e+01 | 6.10628305e+00 2.88943161e-01 1.30671983e+01 8 5.90401103e+00 -6.37183623e-01 -1.38523988e+01 | 5.90401103e+00 -6.37183623e-01 -1.38523988e+01 9 -5.70079074e+00 1.66756753e-01 -1.48002563e+01 | -5.70079074e+00 1.66756753e-01 -1.48002563e+01 10 -6.30950335e+00 1.81483709e-01 1.55854568e+01 | -6.30950335e+00 1.81483709e-01 1.55854568e+01 11 6.10628305e+00 2.88943161e-01 1.30671983e+01 | 6.10628305e+00 2.88943161e-01 1.30671983e+01 12 5.90401103e+00 -6.37183623e-01 -1.38523988e+01 | 5.90401103e+00 -6.37183623e-01 -1.38523988e+01 13 -5.70079074e+00 1.66756753e-01 -1.48002563e+01 | -5.70079074e+00 1.66756753e-01 -1.48002563e+01 14 -6.30950335e+00 1.81483709e-01 1.55854568e+01 | -6.30950335e+00 1.81483709e-01 1.55854568e+01 15 6.10628305e+00 2.88943161e-01 1.30671983e+01 | 6.10628305e+00 2.88943161e-01 1.30671983e+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)) = 67.60733141384358 2^p V(r_1,...,r_N) = 67.60733141384367 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 5.55064047e+00 -1.32624967e+01 -5.23365084e-01 | 5.55064047e+00 -1.32624967e+01 -5.23365084e-01 1 -5.97657358e+00 1.60883623e+01 -1.84720382e+00 | -5.97657358e+00 1.60883623e+01 -1.84720382e+00 2 -4.68019183e+00 -1.49379884e+01 2.79921585e+00 | -4.68019183e+00 -1.49379884e+01 2.79921585e+00 3 5.10612494e+00 1.21121228e+01 -4.28646955e-01 | 5.10612494e+00 1.21121228e+01 -4.28646955e-01 4 5.55064047e+00 -1.32624967e+01 -5.23365084e-01 | 5.55064047e+00 -1.32624967e+01 -5.23365084e-01 5 -5.97657358e+00 1.60883623e+01 -1.84720382e+00 | -5.97657358e+00 1.60883623e+01 -1.84720382e+00 6 -4.68019183e+00 -1.49379884e+01 2.79921585e+00 | -4.68019183e+00 -1.49379884e+01 2.79921585e+00 7 5.10612494e+00 1.21121228e+01 -4.28646955e-01 | 5.10612494e+00 1.21121228e+01 -4.28646955e-01 8 5.55064047e+00 -1.32624967e+01 -5.23365084e-01 | 5.55064047e+00 -1.32624967e+01 -5.23365084e-01 9 -5.97657358e+00 1.60883623e+01 -1.84720382e+00 | -5.97657358e+00 1.60883623e+01 -1.84720382e+00 10 -4.68019183e+00 -1.49379884e+01 2.79921585e+00 | -4.68019183e+00 -1.49379884e+01 2.79921585e+00 11 5.10612494e+00 1.21121228e+01 -4.28646955e-01 | 5.10612494e+00 1.21121228e+01 -4.28646955e-01 12 5.55064047e+00 -1.32624967e+01 -5.23365084e-01 | 5.55064047e+00 -1.32624967e+01 -5.23365084e-01 13 -5.97657358e+00 1.60883623e+01 -1.84720382e+00 | -5.97657358e+00 1.60883623e+01 -1.84720382e+00 14 -4.68019183e+00 -1.49379884e+01 2.79921585e+00 | -4.68019183e+00 -1.49379884e+01 2.79921585e+00 15 5.10612494e+00 1.21121228e+01 -4.28646955e-01 | 5.10612494e+00 1.21121228e+01 -4.28646955e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 25.09302203734841 2^p V(r_1,...,r_N) = 25.0930220373484 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 -5.07206864e+00 -1.17579195e+01 -1.09801169e+01 | -5.07206864e+00 -1.17579195e+01 -1.09801169e+01 1 4.35862057e+00 1.30833461e+01 -1.08010509e+01 | 4.35862057e+00 1.30833461e+01 -1.08010509e+01 2 3.80255841e+00 -1.01136409e+01 1.25037808e+01 | 3.80255841e+00 -1.01136409e+01 1.25037808e+01 3 -3.08911034e+00 8.78821429e+00 9.27738699e+00 | -3.08911034e+00 8.78821429e+00 9.27738699e+00 4 -5.07206864e+00 -1.17579195e+01 -1.09801169e+01 | -5.07206864e+00 -1.17579195e+01 -1.09801169e+01 5 4.35862057e+00 1.30833461e+01 -1.08010509e+01 | 4.35862057e+00 1.30833461e+01 -1.08010509e+01 6 3.80255841e+00 -1.01136409e+01 1.25037808e+01 | 3.80255841e+00 -1.01136409e+01 1.25037808e+01 7 -3.08911034e+00 8.78821429e+00 9.27738699e+00 | -3.08911034e+00 8.78821429e+00 9.27738699e+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)) = 79.06175269139911 2^p V(r_1,...,r_N) = 79.06175269139926 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 -1.24808178e+01 -1.93551249e+00 -4.51503119e+00 | -1.24808178e+01 -1.93551249e+00 -4.51503119e+00 1 1.08980913e+01 7.85719383e-01 -5.24906223e+00 | 1.08980913e+01 7.85719383e-01 -5.24906223e+00 2 1.60723317e+01 -2.79558056e+00 6.06055005e+00 | 1.60723317e+01 -2.79558056e+00 6.06055005e+00 3 -1.44896052e+01 3.94537366e+00 3.70354337e+00 | -1.44896052e+01 3.94537366e+00 3.70354337e+00 4 -1.24808178e+01 -1.93551249e+00 -4.51503119e+00 | -1.24808178e+01 -1.93551249e+00 -4.51503119e+00 5 1.08980913e+01 7.85719383e-01 -5.24906223e+00 | 1.08980913e+01 7.85719383e-01 -5.24906223e+00 6 1.60723317e+01 -2.79558056e+00 6.06055005e+00 | 1.60723317e+01 -2.79558056e+00 6.06055005e+00 7 -1.44896052e+01 3.94537366e+00 3.70354337e+00 | -1.44896052e+01 3.94537366e+00 3.70354337e+00 8 -1.24808178e+01 -1.93551249e+00 -4.51503119e+00 | -1.24808178e+01 -1.93551249e+00 -4.51503119e+00 9 1.08980913e+01 7.85719383e-01 -5.24906223e+00 | 1.08980913e+01 7.85719383e-01 -5.24906223e+00 10 1.60723317e+01 -2.79558056e+00 6.06055005e+00 | 1.60723317e+01 -2.79558056e+00 6.06055005e+00 11 -1.44896052e+01 3.94537366e+00 3.70354337e+00 | -1.44896052e+01 3.94537366e+00 3.70354337e+00 12 -1.24808178e+01 -1.93551249e+00 -4.51503119e+00 | -1.24808178e+01 -1.93551249e+00 -4.51503119e+00 13 1.08980913e+01 7.85719383e-01 -5.24906223e+00 | 1.08980913e+01 7.85719383e-01 -5.24906223e+00 14 1.60723317e+01 -2.79558056e+00 6.06055005e+00 | 1.60723317e+01 -2.79558056e+00 6.06055005e+00 15 -1.44896052e+01 3.94537366e+00 3.70354337e+00 | -1.44896052e+01 3.94537366e+00 3.70354337e+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)) = 33.29574232673108 2^p V(r_1,...,r_N) = 33.29574232673108 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 -1.17932563e+01 2.27790028e+00 -1.01774061e+01 | -1.17932563e+01 2.27790028e+00 -1.01774061e+01 1 1.22677142e+01 -3.43285169e+00 -1.24753289e+01 | 1.22677142e+01 -3.43285169e+00 -1.24753289e+01 2 1.03578932e+01 2.93146763e+00 1.24535733e+01 | 1.03578932e+01 2.93146763e+00 1.24535733e+01 3 -1.08323511e+01 -1.77651622e+00 1.01991618e+01 | -1.08323511e+01 -1.77651622e+00 1.01991618e+01 4 -1.17932563e+01 2.27790028e+00 -1.01774061e+01 | -1.17932563e+01 2.27790028e+00 -1.01774061e+01 5 1.22677142e+01 -3.43285169e+00 -1.24753289e+01 | 1.22677142e+01 -3.43285169e+00 -1.24753289e+01 6 1.03578932e+01 2.93146763e+00 1.24535733e+01 | 1.03578932e+01 2.93146763e+00 1.24535733e+01 7 -1.08323511e+01 -1.77651622e+00 1.01991618e+01 | -1.08323511e+01 -1.77651622e+00 1.01991618e+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)) = 30.504585146672564 2^p V(r_1,...,r_N) = 30.504585146672564 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 -1.36177112e+01 -1.14209662e+01 -3.59950601e-01 | -1.36177112e+01 -1.14209662e+01 -3.59950601e-01 1 1.31206406e+01 1.20189288e+01 -1.34889257e+00 | 1.31206406e+01 1.20189288e+01 -1.34889257e+00 2 1.18868250e+01 -1.22011077e+01 5.06051297e-01 | 1.18868250e+01 -1.22011077e+01 5.06051297e-01 3 -1.13897544e+01 1.16031451e+01 1.20279188e+00 | -1.13897544e+01 1.16031451e+01 1.20279188e+00 4 -1.36177112e+01 -1.14209662e+01 -3.59950601e-01 | -1.36177112e+01 -1.14209662e+01 -3.59950601e-01 5 1.31206406e+01 1.20189288e+01 -1.34889257e+00 | 1.31206406e+01 1.20189288e+01 -1.34889257e+00 6 1.18868250e+01 -1.22011077e+01 5.06051297e-01 | 1.18868250e+01 -1.22011077e+01 5.06051297e-01 7 -1.13897544e+01 1.16031451e+01 1.20279188e+00 | -1.13897544e+01 1.16031451e+01 1.20279188e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTT (Configuration in file "config-Pb-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)) = 9331.661442178987 2^p V(r_1,...,r_N) = 9331.6614421788 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 -1.96990781e+01 -4.63182403e+01 1.56851141e+01 | -1.96990781e+01 -4.63182403e+01 1.56851141e+01 1 1.35831738e+01 4.89886363e+01 9.89466286e+00 | 1.35831738e+01 4.89886363e+01 9.89466286e+00 2 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 | 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 3 -3.80792169e+00 4.40113568e+01 -8.50366425e+00 | -3.80792169e+00 4.40113568e+01 -8.50366425e+00 4 -1.96990781e+01 -4.63182403e+01 1.56851141e+01 | -1.96990781e+01 -4.63182403e+01 1.56851141e+01 5 1.35831738e+01 4.89886363e+01 9.89466286e+00 | 1.35831738e+01 4.89886363e+01 9.89466286e+00 6 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 | 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 7 -3.80792169e+00 4.40113568e+01 -8.50366425e+00 | -3.80792169e+00 4.40113568e+01 -8.50366425e+00 8 -1.96990781e+01 -4.63182403e+01 1.56851141e+01 | -1.96990781e+01 -4.63182403e+01 1.56851141e+01 9 1.35831738e+01 4.89886363e+01 9.89466286e+00 | 1.35831738e+01 4.89886363e+01 9.89466286e+00 10 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 | 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 11 -3.80792169e+00 4.40113568e+01 -8.50366425e+00 | -3.80792169e+00 4.40113568e+01 -8.50366425e+00 12 -1.96990781e+01 -4.63182403e+01 1.56851141e+01 | -1.96990781e+01 -4.63182403e+01 1.56851141e+01 13 1.35831738e+01 4.89886363e+01 9.89466286e+00 | 1.35831738e+01 4.89886363e+01 9.89466286e+00 14 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 | 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 15 -3.80792169e+00 4.40113568e+01 -8.50366425e+00 | -3.80792169e+00 4.40113568e+01 -8.50366425e+00 16 -1.96990781e+01 -4.63182403e+01 1.56851141e+01 | -1.96990781e+01 -4.63182403e+01 1.56851141e+01 17 1.35831738e+01 4.89886363e+01 9.89466286e+00 | 1.35831738e+01 4.89886363e+01 9.89466286e+00 18 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 | 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 19 -3.80792169e+00 4.40113568e+01 -8.50366425e+00 | -3.80792169e+00 4.40113568e+01 -8.50366425e+00 20 -1.96990781e+01 -4.63182403e+01 1.56851141e+01 | -1.96990781e+01 -4.63182403e+01 1.56851141e+01 21 1.35831738e+01 4.89886363e+01 9.89466286e+00 | 1.35831738e+01 4.89886363e+01 9.89466286e+00 22 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 | 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 23 -3.80792169e+00 4.40113568e+01 -8.50366425e+00 | -3.80792169e+00 4.40113568e+01 -8.50366425e+00 24 -1.96990781e+01 -4.63182403e+01 1.56851141e+01 | -1.96990781e+01 -4.63182403e+01 1.56851141e+01 25 1.35831738e+01 4.89886363e+01 9.89466286e+00 | 1.35831738e+01 4.89886363e+01 9.89466286e+00 26 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 | 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 27 -3.80792169e+00 4.40113568e+01 -8.50366425e+00 | -3.80792169e+00 4.40113568e+01 -8.50366425e+00 28 -1.96990781e+01 -4.63182403e+01 1.56851141e+01 | -1.96990781e+01 -4.63182403e+01 1.56851141e+01 29 1.35831738e+01 4.89886363e+01 9.89466286e+00 | 1.35831738e+01 4.89886363e+01 9.89466286e+00 30 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 | 9.92382597e+00 -4.66817529e+01 -1.70761127e+01 31 -3.80792169e+00 4.40113568e+01 -8.50366425e+00 | -3.80792169e+00 4.40113568e+01 -8.50366425e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTF (Configuration in file "config-Pb-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)) = 2781.8251810884676 2^p V(r_1,...,r_N) = 2781.8251810884694 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 -1.86672468e+01 -1.56228043e+01 -1.65196049e+02 | -1.86672468e+01 -1.56228043e+01 -1.65196049e+02 1 1.78361344e+01 1.57678841e+01 -1.67087067e+02 | 1.78361344e+01 1.57678841e+01 -1.67087067e+02 2 1.50590023e+01 -1.40010933e+01 1.48695673e+02 | 1.50590023e+01 -1.40010933e+01 1.48695673e+02 3 -1.42278899e+01 1.38560136e+01 1.83587443e+02 | -1.42278899e+01 1.38560136e+01 1.83587443e+02 4 -1.86672468e+01 -1.56228043e+01 -1.65196049e+02 | -1.86672468e+01 -1.56228043e+01 -1.65196049e+02 5 1.78361344e+01 1.57678841e+01 -1.67087067e+02 | 1.78361344e+01 1.57678841e+01 -1.67087067e+02 6 1.50590023e+01 -1.40010933e+01 1.48695673e+02 | 1.50590023e+01 -1.40010933e+01 1.48695673e+02 7 -1.42278899e+01 1.38560136e+01 1.83587443e+02 | -1.42278899e+01 1.38560136e+01 1.83587443e+02 8 -1.86672468e+01 -1.56228043e+01 -1.65196049e+02 | -1.86672468e+01 -1.56228043e+01 -1.65196049e+02 9 1.78361344e+01 1.57678841e+01 -1.67087067e+02 | 1.78361344e+01 1.57678841e+01 -1.67087067e+02 10 1.50590023e+01 -1.40010933e+01 1.48695673e+02 | 1.50590023e+01 -1.40010933e+01 1.48695673e+02 11 -1.42278899e+01 1.38560136e+01 1.83587443e+02 | -1.42278899e+01 1.38560136e+01 1.83587443e+02 12 -1.86672468e+01 -1.56228043e+01 -1.65196049e+02 | -1.86672468e+01 -1.56228043e+01 -1.65196049e+02 13 1.78361344e+01 1.57678841e+01 -1.67087067e+02 | 1.78361344e+01 1.57678841e+01 -1.67087067e+02 14 1.50590023e+01 -1.40010933e+01 1.48695673e+02 | 1.50590023e+01 -1.40010933e+01 1.48695673e+02 15 -1.42278899e+01 1.38560136e+01 1.83587443e+02 | -1.42278899e+01 1.38560136e+01 1.83587443e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFT (Configuration in file "config-Pb-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)) = 2774.241037038518 2^p V(r_1,...,r_N) = 2774.241037038524 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 1.37561015e+00 -1.63138295e+02 -5.68374195e+00 | 1.37561015e+00 -1.63138295e+02 -5.68374195e+00 1 4.49297717e+00 2.03757079e+02 3.51335354e+00 | 4.49297717e+00 2.03757079e+02 3.51335354e+00 2 -9.12079270e+00 -1.75281660e+02 1.45256517e+00 | -9.12079270e+00 -1.75281660e+02 1.45256517e+00 3 3.25220537e+00 1.34662876e+02 7.17823236e-01 | 3.25220537e+00 1.34662876e+02 7.17823236e-01 4 1.37561015e+00 -1.63138295e+02 -5.68374195e+00 | 1.37561015e+00 -1.63138295e+02 -5.68374195e+00 5 4.49297717e+00 2.03757079e+02 3.51335354e+00 | 4.49297717e+00 2.03757079e+02 3.51335354e+00 6 -9.12079270e+00 -1.75281660e+02 1.45256517e+00 | -9.12079270e+00 -1.75281660e+02 1.45256517e+00 7 3.25220537e+00 1.34662876e+02 7.17823236e-01 | 3.25220537e+00 1.34662876e+02 7.17823236e-01 8 1.37561015e+00 -1.63138295e+02 -5.68374195e+00 | 1.37561015e+00 -1.63138295e+02 -5.68374195e+00 9 4.49297717e+00 2.03757079e+02 3.51335354e+00 | 4.49297717e+00 2.03757079e+02 3.51335354e+00 10 -9.12079270e+00 -1.75281660e+02 1.45256517e+00 | -9.12079270e+00 -1.75281660e+02 1.45256517e+00 11 3.25220537e+00 1.34662876e+02 7.17823236e-01 | 3.25220537e+00 1.34662876e+02 7.17823236e-01 12 1.37561015e+00 -1.63138295e+02 -5.68374195e+00 | 1.37561015e+00 -1.63138295e+02 -5.68374195e+00 13 4.49297717e+00 2.03757079e+02 3.51335354e+00 | 4.49297717e+00 2.03757079e+02 3.51335354e+00 14 -9.12079270e+00 -1.75281660e+02 1.45256517e+00 | -9.12079270e+00 -1.75281660e+02 1.45256517e+00 15 3.25220537e+00 1.34662876e+02 7.17823236e-01 | 3.25220537e+00 1.34662876e+02 7.17823236e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFF (Configuration in file "config-Pb-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)) = 581.0898369915485 2^p V(r_1,...,r_N) = 581.0898369915483 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 1.39033472e+01 -1.14323678e+02 -1.05453217e+02 | 1.39033472e+01 -1.14323678e+02 -1.05453217e+02 1 -9.65931258e+00 1.43531839e+02 -1.09561524e+02 | -9.65931258e+00 1.43531839e+02 -1.09561524e+02 2 -1.35928598e+01 -1.43723862e+02 9.93700442e+01 | -1.35928598e+01 -1.43723862e+02 9.93700442e+01 3 9.34882511e+00 1.14515700e+02 1.15644697e+02 | 9.34882511e+00 1.14515700e+02 1.15644697e+02 4 1.39033472e+01 -1.14323678e+02 -1.05453217e+02 | 1.39033472e+01 -1.14323678e+02 -1.05453217e+02 5 -9.65931258e+00 1.43531839e+02 -1.09561524e+02 | -9.65931258e+00 1.43531839e+02 -1.09561524e+02 6 -1.35928598e+01 -1.43723862e+02 9.93700442e+01 | -1.35928598e+01 -1.43723862e+02 9.93700442e+01 7 9.34882511e+00 1.14515700e+02 1.15644697e+02 | 9.34882511e+00 1.14515700e+02 1.15644697e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTT (Configuration in file "config-Pb-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)) = 3167.066792790944 2^p V(r_1,...,r_N) = 3167.0667927909435 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 -1.62688594e+02 -1.62915332e+01 -2.13279483e+01 | -1.62688594e+02 -1.62915332e+01 -2.13279483e+01 1 2.04502660e+02 3.16633894e+00 -4.09636559e+01 | 2.04502660e+02 3.16633894e+00 -4.09636559e+01 2 1.11786160e+02 5.28011689e+00 3.53121141e+01 | 1.11786160e+02 5.28011689e+00 3.53121141e+01 3 -1.53600225e+02 7.84507741e+00 2.69794902e+01 | -1.53600225e+02 7.84507741e+00 2.69794902e+01 4 -1.62688594e+02 -1.62915332e+01 -2.13279483e+01 | -1.62688594e+02 -1.62915332e+01 -2.13279483e+01 5 2.04502660e+02 3.16633894e+00 -4.09636559e+01 | 2.04502660e+02 3.16633894e+00 -4.09636559e+01 6 1.11786160e+02 5.28011689e+00 3.53121141e+01 | 1.11786160e+02 5.28011689e+00 3.53121141e+01 7 -1.53600225e+02 7.84507741e+00 2.69794902e+01 | -1.53600225e+02 7.84507741e+00 2.69794902e+01 8 -1.62688594e+02 -1.62915332e+01 -2.13279483e+01 | -1.62688594e+02 -1.62915332e+01 -2.13279483e+01 9 2.04502660e+02 3.16633894e+00 -4.09636559e+01 | 2.04502660e+02 3.16633894e+00 -4.09636559e+01 10 1.11786160e+02 5.28011689e+00 3.53121141e+01 | 1.11786160e+02 5.28011689e+00 3.53121141e+01 11 -1.53600225e+02 7.84507741e+00 2.69794902e+01 | -1.53600225e+02 7.84507741e+00 2.69794902e+01 12 -1.62688594e+02 -1.62915332e+01 -2.13279483e+01 | -1.62688594e+02 -1.62915332e+01 -2.13279483e+01 13 2.04502660e+02 3.16633894e+00 -4.09636559e+01 | 2.04502660e+02 3.16633894e+00 -4.09636559e+01 14 1.11786160e+02 5.28011689e+00 3.53121141e+01 | 1.11786160e+02 5.28011689e+00 3.53121141e+01 15 -1.53600225e+02 7.84507741e+00 2.69794902e+01 | -1.53600225e+02 7.84507741e+00 2.69794902e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTF (Configuration in file "config-Pb-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)) = 340.60922725706905 2^p V(r_1,...,r_N) = 340.60922725706905 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 -1.20025914e+02 -5.02949018e+00 -1.36908061e+02 | -1.20025914e+02 -5.02949018e+00 -1.36908061e+02 1 1.33482828e+02 5.96430590e+00 -1.23090471e+02 | 1.33482828e+02 5.96430590e+00 -1.23090471e+02 2 9.89962102e+01 4.62460673e+00 1.39429910e+02 | 9.89962102e+01 4.62460673e+00 1.39429910e+02 3 -1.12453125e+02 -5.55942246e+00 1.20568622e+02 | -1.12453125e+02 -5.55942246e+00 1.20568622e+02 4 -1.20025914e+02 -5.02949018e+00 -1.36908061e+02 | -1.20025914e+02 -5.02949018e+00 -1.36908061e+02 5 1.33482828e+02 5.96430590e+00 -1.23090471e+02 | 1.33482828e+02 5.96430590e+00 -1.23090471e+02 6 9.89962102e+01 4.62460673e+00 1.39429910e+02 | 9.89962102e+01 4.62460673e+00 1.39429910e+02 7 -1.12453125e+02 -5.55942246e+00 1.20568622e+02 | -1.12453125e+02 -5.55942246e+00 1.20568622e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FFT (Configuration in file "config-Pb-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)) = 193.7113239862845 2^p V(r_1,...,r_N) = 193.71132398628473 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 -1.17628673e+02 -1.14135722e+02 -1.51642674e+00 | -1.17628673e+02 -1.14135722e+02 -1.51642674e+00 1 1.10596569e+02 1.18343864e+02 2.80338273e-01 | 1.10596569e+02 1.18343864e+02 2.80338273e-01 2 1.21164345e+02 -1.15683551e+02 -1.15610476e+00 | 1.21164345e+02 -1.15683551e+02 -1.15610476e+00 3 -1.14132241e+02 1.11475409e+02 2.39219323e+00 | -1.14132241e+02 1.11475409e+02 2.39219323e+00 4 -1.17628673e+02 -1.14135722e+02 -1.51642674e+00 | -1.17628673e+02 -1.14135722e+02 -1.51642674e+00 5 1.10596569e+02 1.18343864e+02 2.80338273e-01 | 1.10596569e+02 1.18343864e+02 2.80338273e-01 6 1.21164345e+02 -1.15683551e+02 -1.15610476e+00 | 1.21164345e+02 -1.15683551e+02 -1.15610476e+00 7 -1.14132241e+02 1.11475409e+02 2.39219323e+00 | -1.14132241e+02 1.11475409e+02 2.39219323e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pb, PBC = TTT (Configuration in file "config-AlPb-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)) = 4226.738376302672 2^p V(r_1,...,r_N) = 4226.7383763027 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 3.70402420e+00 -2.41570503e+00 2.21545572e+00 | 3.70402420e+00 -2.41570503e+00 2.21545572e+00 1 -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 | -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 2 1.41774039e+01 4.87871231e+00 1.39536633e+01 | 1.41774039e+01 4.87871231e+00 1.39536633e+01 3 -1.29111130e+01 4.09954893e+00 3.15690226e-01 | -1.29111130e+01 4.09954893e+00 3.15690226e-01 4 3.70402420e+00 -2.41570503e+00 2.21545572e+00 | 3.70402420e+00 -2.41570503e+00 2.21545572e+00 5 -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 | -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 6 1.41774039e+01 4.87871231e+00 1.39536633e+01 | 1.41774039e+01 4.87871231e+00 1.39536633e+01 7 -1.29111130e+01 4.09954893e+00 3.15690226e-01 | -1.29111130e+01 4.09954893e+00 3.15690226e-01 8 3.70402420e+00 -2.41570503e+00 2.21545572e+00 | 3.70402420e+00 -2.41570503e+00 2.21545572e+00 9 -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 | -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 10 1.41774039e+01 4.87871231e+00 1.39536633e+01 | 1.41774039e+01 4.87871231e+00 1.39536633e+01 11 -1.29111130e+01 4.09954893e+00 3.15690226e-01 | -1.29111130e+01 4.09954893e+00 3.15690226e-01 12 3.70402420e+00 -2.41570503e+00 2.21545572e+00 | 3.70402420e+00 -2.41570503e+00 2.21545572e+00 13 -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 | -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 14 1.41774039e+01 4.87871231e+00 1.39536633e+01 | 1.41774039e+01 4.87871231e+00 1.39536633e+01 15 -1.29111130e+01 4.09954893e+00 3.15690226e-01 | -1.29111130e+01 4.09954893e+00 3.15690226e-01 16 3.70402420e+00 -2.41570503e+00 2.21545572e+00 | 3.70402420e+00 -2.41570503e+00 2.21545572e+00 17 -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 | -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 18 1.41774039e+01 4.87871231e+00 1.39536633e+01 | 1.41774039e+01 4.87871231e+00 1.39536633e+01 19 -1.29111130e+01 4.09954893e+00 3.15690226e-01 | -1.29111130e+01 4.09954893e+00 3.15690226e-01 20 3.70402420e+00 -2.41570503e+00 2.21545572e+00 | 3.70402420e+00 -2.41570503e+00 2.21545572e+00 21 -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 | -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 22 1.41774039e+01 4.87871231e+00 1.39536633e+01 | 1.41774039e+01 4.87871231e+00 1.39536633e+01 23 -1.29111130e+01 4.09954893e+00 3.15690226e-01 | -1.29111130e+01 4.09954893e+00 3.15690226e-01 24 3.70402420e+00 -2.41570503e+00 2.21545572e+00 | 3.70402420e+00 -2.41570503e+00 2.21545572e+00 25 -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 | -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 26 1.41774039e+01 4.87871231e+00 1.39536633e+01 | 1.41774039e+01 4.87871231e+00 1.39536633e+01 27 -1.29111130e+01 4.09954893e+00 3.15690226e-01 | -1.29111130e+01 4.09954893e+00 3.15690226e-01 28 3.70402420e+00 -2.41570503e+00 2.21545572e+00 | 3.70402420e+00 -2.41570503e+00 2.21545572e+00 29 -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 | -4.97031509e+00 -6.56255621e+00 -1.64848092e+01 30 1.41774039e+01 4.87871231e+00 1.39536633e+01 | 1.41774039e+01 4.87871231e+00 1.39536633e+01 31 -1.29111130e+01 4.09954893e+00 3.15690226e-01 | -1.29111130e+01 4.09954893e+00 3.15690226e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pb, PBC = TTF (Configuration in file "config-AlPb-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)) = 845.0871770948646 2^p V(r_1,...,r_N) = 845.0871770948656 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 1.31571352e+00 6.10031636e+00 -8.85031152e+01 | 1.31571352e+00 6.10031636e+00 -8.85031152e+01 1 4.81718346e-01 -5.57088277e+00 -1.57023368e+01 | 4.81718346e-01 -5.57088277e+00 -1.57023368e+01 2 -7.65525745e+00 -1.00053177e+00 1.58339710e+01 | -7.65525745e+00 -1.00053177e+00 1.58339710e+01 3 5.85782558e+00 4.71098177e-01 8.83714810e+01 | 5.85782558e+00 4.71098177e-01 8.83714810e+01 4 1.31571352e+00 6.10031636e+00 -8.85031152e+01 | 1.31571352e+00 6.10031636e+00 -8.85031152e+01 5 4.81718346e-01 -5.57088277e+00 -1.57023368e+01 | 4.81718346e-01 -5.57088277e+00 -1.57023368e+01 6 -7.65525745e+00 -1.00053177e+00 1.58339710e+01 | -7.65525745e+00 -1.00053177e+00 1.58339710e+01 7 5.85782558e+00 4.71098177e-01 8.83714810e+01 | 5.85782558e+00 4.71098177e-01 8.83714810e+01 8 1.31571352e+00 6.10031636e+00 -8.85031152e+01 | 1.31571352e+00 6.10031636e+00 -8.85031152e+01 9 4.81718346e-01 -5.57088277e+00 -1.57023368e+01 | 4.81718346e-01 -5.57088277e+00 -1.57023368e+01 10 -7.65525745e+00 -1.00053177e+00 1.58339710e+01 | -7.65525745e+00 -1.00053177e+00 1.58339710e+01 11 5.85782558e+00 4.71098177e-01 8.83714810e+01 | 5.85782558e+00 4.71098177e-01 8.83714810e+01 12 1.31571352e+00 6.10031636e+00 -8.85031152e+01 | 1.31571352e+00 6.10031636e+00 -8.85031152e+01 13 4.81718346e-01 -5.57088277e+00 -1.57023368e+01 | 4.81718346e-01 -5.57088277e+00 -1.57023368e+01 14 -7.65525745e+00 -1.00053177e+00 1.58339710e+01 | -7.65525745e+00 -1.00053177e+00 1.58339710e+01 15 5.85782558e+00 4.71098177e-01 8.83714810e+01 | 5.85782558e+00 4.71098177e-01 8.83714810e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pb, PBC = TFT (Configuration in file "config-AlPb-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)) = 670.0774682197545 2^p V(r_1,...,r_N) = 670.0774682197565 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 5.03063658e-01 -1.02131214e+02 1.02865126e+01 | 5.03063658e-01 -1.02131214e+02 1.02865126e+01 1 4.65655938e-01 9.59677246e+01 8.42390862e+00 | 4.65655938e-01 9.59677246e+01 8.42390862e+00 2 1.25743834e+00 -1.83678862e+01 -8.96520232e+00 | 1.25743834e+00 -1.83678862e+01 -8.96520232e+00 3 -2.22615794e+00 2.45313755e+01 -9.74521887e+00 | -2.22615794e+00 2.45313755e+01 -9.74521887e+00 4 5.03063658e-01 -1.02131214e+02 1.02865126e+01 | 5.03063658e-01 -1.02131214e+02 1.02865126e+01 5 4.65655938e-01 9.59677246e+01 8.42390862e+00 | 4.65655938e-01 9.59677246e+01 8.42390862e+00 6 1.25743834e+00 -1.83678862e+01 -8.96520232e+00 | 1.25743834e+00 -1.83678862e+01 -8.96520232e+00 7 -2.22615794e+00 2.45313755e+01 -9.74521887e+00 | -2.22615794e+00 2.45313755e+01 -9.74521887e+00 8 5.03063658e-01 -1.02131214e+02 1.02865126e+01 | 5.03063658e-01 -1.02131214e+02 1.02865126e+01 9 4.65655938e-01 9.59677246e+01 8.42390862e+00 | 4.65655938e-01 9.59677246e+01 8.42390862e+00 10 1.25743834e+00 -1.83678862e+01 -8.96520232e+00 | 1.25743834e+00 -1.83678862e+01 -8.96520232e+00 11 -2.22615794e+00 2.45313755e+01 -9.74521887e+00 | -2.22615794e+00 2.45313755e+01 -9.74521887e+00 12 5.03063658e-01 -1.02131214e+02 1.02865126e+01 | 5.03063658e-01 -1.02131214e+02 1.02865126e+01 13 4.65655938e-01 9.59677246e+01 8.42390862e+00 | 4.65655938e-01 9.59677246e+01 8.42390862e+00 14 1.25743834e+00 -1.83678862e+01 -8.96520232e+00 | 1.25743834e+00 -1.83678862e+01 -8.96520232e+00 15 -2.22615794e+00 2.45313755e+01 -9.74521887e+00 | -2.22615794e+00 2.45313755e+01 -9.74521887e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pb, PBC = TFF (Configuration in file "config-AlPb-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)) = 68.19550717955904 2^p V(r_1,...,r_N) = 68.1955071795591 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 -3.25902016e-01 -1.43343698e+01 -1.36109645e+01 | -3.25902016e-01 -1.43343698e+01 -1.36109645e+01 1 -1.40950665e+00 1.09563362e+01 -2.54921950e+01 | -1.40950665e+00 1.09563362e+01 -2.54921950e+01 2 1.62874987e+00 -1.61474754e+01 1.19341798e+01 | 1.62874987e+00 -1.61474754e+01 1.19341798e+01 3 1.06658795e-01 1.95255090e+01 2.71689797e+01 | 1.06658795e-01 1.95255090e+01 2.71689797e+01 4 -3.25902016e-01 -1.43343698e+01 -1.36109645e+01 | -3.25902016e-01 -1.43343698e+01 -1.36109645e+01 5 -1.40950665e+00 1.09563362e+01 -2.54921950e+01 | -1.40950665e+00 1.09563362e+01 -2.54921950e+01 6 1.62874987e+00 -1.61474754e+01 1.19341798e+01 | 1.62874987e+00 -1.61474754e+01 1.19341798e+01 7 1.06658795e-01 1.95255090e+01 2.71689797e+01 | 1.06658795e-01 1.95255090e+01 2.71689797e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pb, PBC = FTT (Configuration in file "config-AlPb-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)) = 685.5013941355944 2^p V(r_1,...,r_N) = 685.5013941355932 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 -9.37147645e+01 -7.40560764e+00 -6.46200395e+00 | -9.37147645e+01 -7.40560764e+00 -6.46200395e+00 1 9.49537102e+01 1.15345709e+01 1.37889465e+01 | 9.49537102e+01 1.15345709e+01 1.37889465e+01 2 1.90959359e+01 6.41236050e-01 -4.96613356e+00 | 1.90959359e+01 6.41236050e-01 -4.96613356e+00 3 -2.03348816e+01 -4.77019935e+00 -2.36080897e+00 | -2.03348816e+01 -4.77019935e+00 -2.36080897e+00 4 -9.37147645e+01 -7.40560764e+00 -6.46200395e+00 | -9.37147645e+01 -7.40560764e+00 -6.46200395e+00 5 9.49537102e+01 1.15345709e+01 1.37889465e+01 | 9.49537102e+01 1.15345709e+01 1.37889465e+01 6 1.90959359e+01 6.41236050e-01 -4.96613356e+00 | 1.90959359e+01 6.41236050e-01 -4.96613356e+00 7 -2.03348816e+01 -4.77019935e+00 -2.36080897e+00 | -2.03348816e+01 -4.77019935e+00 -2.36080897e+00 8 -9.37147645e+01 -7.40560764e+00 -6.46200395e+00 | -9.37147645e+01 -7.40560764e+00 -6.46200395e+00 9 9.49537102e+01 1.15345709e+01 1.37889465e+01 | 9.49537102e+01 1.15345709e+01 1.37889465e+01 10 1.90959359e+01 6.41236050e-01 -4.96613356e+00 | 1.90959359e+01 6.41236050e-01 -4.96613356e+00 11 -2.03348816e+01 -4.77019935e+00 -2.36080897e+00 | -2.03348816e+01 -4.77019935e+00 -2.36080897e+00 12 -9.37147645e+01 -7.40560764e+00 -6.46200395e+00 | -9.37147645e+01 -7.40560764e+00 -6.46200395e+00 13 9.49537102e+01 1.15345709e+01 1.37889465e+01 | 9.49537102e+01 1.15345709e+01 1.37889465e+01 14 1.90959359e+01 6.41236050e-01 -4.96613356e+00 | 1.90959359e+01 6.41236050e-01 -4.96613356e+00 15 -2.03348816e+01 -4.77019935e+00 -2.36080897e+00 | -2.03348816e+01 -4.77019935e+00 -2.36080897e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pb, PBC = FTF (Configuration in file "config-AlPb-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)) = 61.10724433971037 2^p V(r_1,...,r_N) = 61.10724433971038 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 -2.69656439e+01 -7.42648819e-01 -1.47137532e+01 | -2.69656439e+01 -7.42648819e-01 -1.47137532e+01 1 2.69709228e+01 5.04098036e-01 -1.50180264e+01 | 2.69709228e+01 5.04098036e-01 -1.50180264e+01 2 1.43584304e+01 1.11892126e+00 1.28462374e+01 | 1.43584304e+01 1.11892126e+00 1.28462374e+01 3 -1.43637094e+01 -8.80370480e-01 1.68855422e+01 | -1.43637094e+01 -8.80370480e-01 1.68855422e+01 4 -2.69656439e+01 -7.42648819e-01 -1.47137532e+01 | -2.69656439e+01 -7.42648819e-01 -1.47137532e+01 5 2.69709228e+01 5.04098036e-01 -1.50180264e+01 | 2.69709228e+01 5.04098036e-01 -1.50180264e+01 6 1.43584304e+01 1.11892126e+00 1.28462374e+01 | 1.43584304e+01 1.11892126e+00 1.28462374e+01 7 -1.43637094e+01 -8.80370480e-01 1.68855422e+01 | -1.43637094e+01 -8.80370480e-01 1.68855422e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Pb, PBC = FFT (Configuration in file "config-AlPb-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)) = 43.45498923996774 2^p V(r_1,...,r_N) = 43.45498923996775 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 -1.44996321e+01 -1.27770363e+01 -2.20794696e+00 | -1.44996321e+01 -1.27770363e+01 -2.20794696e+00 1 2.01555036e+01 1.89961991e+01 -2.43721189e+00 | 2.01555036e+01 1.89961991e+01 -2.43721189e+00 2 7.79139151e+00 -2.09098533e+01 1.50902926e+00 | 7.79139151e+00 -2.09098533e+01 1.50902926e+00 3 -1.34472630e+01 1.46906905e+01 3.13612958e+00 | -1.34472630e+01 1.46906905e+01 3.13612958e+00 4 -1.44996321e+01 -1.27770363e+01 -2.20794696e+00 | -1.44996321e+01 -1.27770363e+01 -2.20794696e+00 5 2.01555036e+01 1.89961991e+01 -2.43721189e+00 | 2.01555036e+01 1.89961991e+01 -2.43721189e+00 6 7.79139151e+00 -2.09098533e+01 1.50902926e+00 | 7.79139151e+00 -2.09098533e+01 1.50902926e+00 7 -1.34472630e+01 1.46906905e+01 3.13612958e+00 | -1.34472630e+01 1.46906905e+01 3.13612958e+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.