!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 Supported species : Al Cu 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)) = 75.17641660959383 2^p V(r_1,...,r_N) = 75.17641660959418 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 1 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 2 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 3 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 4 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 5 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 6 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 7 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 8 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 9 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 10 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 11 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 12 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 13 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 14 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 15 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 16 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 17 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 18 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 19 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 20 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 21 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 22 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 23 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 24 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 25 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 26 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 27 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 28 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 29 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 30 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 31 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-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)) = 7.409880987057939 2^p V(r_1,...,r_N) = 7.409880987057968 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 -5.11213518e-01 -1.57977577e+00 -6.85535003e+00 | -5.11213518e-01 -1.57977577e+00 -6.85535003e+00 1 -3.52792458e-01 1.32947296e+00 -5.36942622e+00 | -3.52792458e-01 1.32947296e+00 -5.36942622e+00 2 6.34789290e-01 -1.20315771e+00 6.40841068e+00 | 6.34789290e-01 -1.20315771e+00 6.40841068e+00 3 2.29216686e-01 1.45346052e+00 5.81636557e+00 | 2.29216686e-01 1.45346052e+00 5.81636557e+00 4 -5.11213518e-01 -1.57977577e+00 -6.85535003e+00 | -5.11213518e-01 -1.57977577e+00 -6.85535003e+00 5 -3.52792458e-01 1.32947296e+00 -5.36942622e+00 | -3.52792458e-01 1.32947296e+00 -5.36942622e+00 6 6.34789290e-01 -1.20315771e+00 6.40841068e+00 | 6.34789290e-01 -1.20315771e+00 6.40841068e+00 7 2.29216686e-01 1.45346052e+00 5.81636557e+00 | 2.29216686e-01 1.45346052e+00 5.81636557e+00 8 -5.11213518e-01 -1.57977577e+00 -6.85535003e+00 | -5.11213518e-01 -1.57977577e+00 -6.85535003e+00 9 -3.52792458e-01 1.32947296e+00 -5.36942622e+00 | -3.52792458e-01 1.32947296e+00 -5.36942622e+00 10 6.34789290e-01 -1.20315771e+00 6.40841068e+00 | 6.34789290e-01 -1.20315771e+00 6.40841068e+00 11 2.29216686e-01 1.45346052e+00 5.81636557e+00 | 2.29216686e-01 1.45346052e+00 5.81636557e+00 12 -5.11213518e-01 -1.57977577e+00 -6.85535003e+00 | -5.11213518e-01 -1.57977577e+00 -6.85535003e+00 13 -3.52792458e-01 1.32947296e+00 -5.36942622e+00 | -3.52792458e-01 1.32947296e+00 -5.36942622e+00 14 6.34789290e-01 -1.20315771e+00 6.40841068e+00 | 6.34789290e-01 -1.20315771e+00 6.40841068e+00 15 2.29216686e-01 1.45346052e+00 5.81636557e+00 | 2.29216686e-01 1.45346052e+00 5.81636557e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.806288248155326 2^p V(r_1,...,r_N) = 8.80628824815534 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 -2.70147350e-01 -7.11911820e+00 1.75463073e+00 | -2.70147350e-01 -7.11911820e+00 1.75463073e+00 1 -2.75977847e-01 6.91963939e+00 1.30733184e+00 | -2.75977847e-01 6.91963939e+00 1.30733184e+00 2 3.32526434e-01 -6.85522766e+00 -1.40806081e+00 | 3.32526434e-01 -6.85522766e+00 -1.40806081e+00 3 2.13598763e-01 7.05470646e+00 -1.65390177e+00 | 2.13598763e-01 7.05470646e+00 -1.65390177e+00 4 -2.70147350e-01 -7.11911820e+00 1.75463073e+00 | -2.70147350e-01 -7.11911820e+00 1.75463073e+00 5 -2.75977847e-01 6.91963939e+00 1.30733184e+00 | -2.75977847e-01 6.91963939e+00 1.30733184e+00 6 3.32526434e-01 -6.85522766e+00 -1.40806081e+00 | 3.32526434e-01 -6.85522766e+00 -1.40806081e+00 7 2.13598763e-01 7.05470646e+00 -1.65390177e+00 | 2.13598763e-01 7.05470646e+00 -1.65390177e+00 8 -2.70147350e-01 -7.11911820e+00 1.75463073e+00 | -2.70147350e-01 -7.11911820e+00 1.75463073e+00 9 -2.75977847e-01 6.91963939e+00 1.30733184e+00 | -2.75977847e-01 6.91963939e+00 1.30733184e+00 10 3.32526434e-01 -6.85522766e+00 -1.40806081e+00 | 3.32526434e-01 -6.85522766e+00 -1.40806081e+00 11 2.13598763e-01 7.05470646e+00 -1.65390177e+00 | 2.13598763e-01 7.05470646e+00 -1.65390177e+00 12 -2.70147350e-01 -7.11911820e+00 1.75463073e+00 | -2.70147350e-01 -7.11911820e+00 1.75463073e+00 13 -2.75977847e-01 6.91963939e+00 1.30733184e+00 | -2.75977847e-01 6.91963939e+00 1.30733184e+00 14 3.32526434e-01 -6.85522766e+00 -1.40806081e+00 | 3.32526434e-01 -6.85522766e+00 -1.40806081e+00 15 2.13598763e-01 7.05470646e+00 -1.65390177e+00 | 2.13598763e-01 7.05470646e+00 -1.65390177e+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)) = 9.302435990055988 2^p V(r_1,...,r_N) = 9.302435990055992 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 -7.73660863e-01 -5.05157370e+00 -5.26524631e+00 | -7.73660863e-01 -5.05157370e+00 -5.26524631e+00 1 1.09862366e+00 4.79580778e+00 -5.68209082e+00 | 1.09862366e+00 4.79580778e+00 -5.68209082e+00 2 -3.09973264e-01 -5.11855667e+00 4.44283734e+00 | -3.09973264e-01 -5.11855667e+00 4.44283734e+00 3 -1.49895343e-02 5.37432259e+00 6.50449980e+00 | -1.49895343e-02 5.37432259e+00 6.50449980e+00 4 -7.73660863e-01 -5.05157370e+00 -5.26524631e+00 | -7.73660863e-01 -5.05157370e+00 -5.26524631e+00 5 1.09862366e+00 4.79580778e+00 -5.68209082e+00 | 1.09862366e+00 4.79580778e+00 -5.68209082e+00 6 -3.09973264e-01 -5.11855667e+00 4.44283734e+00 | -3.09973264e-01 -5.11855667e+00 4.44283734e+00 7 -1.49895343e-02 5.37432259e+00 6.50449980e+00 | -1.49895343e-02 5.37432259e+00 6.50449980e+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)) = 18.026121018667155 2^p V(r_1,...,r_N) = 18.026121018667165 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.51713302e+00 -1.93679124e+00 2.65326236e-01 | -6.51713302e+00 -1.93679124e+00 2.65326236e-01 1 8.07167473e+00 1.76667672e+00 6.29727146e-01 | 8.07167473e+00 1.76667672e+00 6.29727146e-01 2 5.48842923e+00 -1.38598342e+00 1.12117542e-02 | 5.48842923e+00 -1.38598342e+00 1.12117542e-02 3 -7.04297094e+00 1.55609794e+00 -9.06265136e-01 | -7.04297094e+00 1.55609794e+00 -9.06265136e-01 4 -6.51713302e+00 -1.93679124e+00 2.65326236e-01 | -6.51713302e+00 -1.93679124e+00 2.65326236e-01 5 8.07167473e+00 1.76667672e+00 6.29727146e-01 | 8.07167473e+00 1.76667672e+00 6.29727146e-01 6 5.48842923e+00 -1.38598342e+00 1.12117542e-02 | 5.48842923e+00 -1.38598342e+00 1.12117542e-02 7 -7.04297094e+00 1.55609794e+00 -9.06265136e-01 | -7.04297094e+00 1.55609794e+00 -9.06265136e-01 8 -6.51713302e+00 -1.93679124e+00 2.65326236e-01 | -6.51713302e+00 -1.93679124e+00 2.65326236e-01 9 8.07167473e+00 1.76667672e+00 6.29727146e-01 | 8.07167473e+00 1.76667672e+00 6.29727146e-01 10 5.48842923e+00 -1.38598342e+00 1.12117542e-02 | 5.48842923e+00 -1.38598342e+00 1.12117542e-02 11 -7.04297094e+00 1.55609794e+00 -9.06265136e-01 | -7.04297094e+00 1.55609794e+00 -9.06265136e-01 12 -6.51713302e+00 -1.93679124e+00 2.65326236e-01 | -6.51713302e+00 -1.93679124e+00 2.65326236e-01 13 8.07167473e+00 1.76667672e+00 6.29727146e-01 | 8.07167473e+00 1.76667672e+00 6.29727146e-01 14 5.48842923e+00 -1.38598342e+00 1.12117542e-02 | 5.48842923e+00 -1.38598342e+00 1.12117542e-02 15 -7.04297094e+00 1.55609794e+00 -9.06265136e-01 | -7.04297094e+00 1.55609794e+00 -9.06265136e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5.486776610403829 2^p V(r_1,...,r_N) = 5.486776610403834 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 -5.09230357e+00 -2.77802033e-02 -5.14312899e+00 | -5.09230357e+00 -2.77802033e-02 -5.14312899e+00 1 4.44206966e+00 -9.51342231e-01 -5.70289256e+00 | 4.44206966e+00 -9.51342231e-01 -5.70289256e+00 2 6.70597073e+00 2.12188839e-01 5.18164134e+00 | 6.70597073e+00 2.12188839e-01 5.18164134e+00 3 -6.05573682e+00 7.66933595e-01 5.66438020e+00 | -6.05573682e+00 7.66933595e-01 5.66438020e+00 4 -5.09230357e+00 -2.77802033e-02 -5.14312899e+00 | -5.09230357e+00 -2.77802033e-02 -5.14312899e+00 5 4.44206966e+00 -9.51342231e-01 -5.70289256e+00 | 4.44206966e+00 -9.51342231e-01 -5.70289256e+00 6 6.70597073e+00 2.12188839e-01 5.18164134e+00 | 6.70597073e+00 2.12188839e-01 5.18164134e+00 7 -6.05573682e+00 7.66933595e-01 5.66438020e+00 | -6.05573682e+00 7.66933595e-01 5.66438020e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.491281036624356 2^p V(r_1,...,r_N) = 7.4912810366243585 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 -5.83953377e+00 -5.56878933e+00 -4.34406800e-01 | -5.83953377e+00 -5.56878933e+00 -4.34406800e-01 1 6.38935163e+00 5.09961220e+00 6.28158338e-01 | 6.38935163e+00 5.09961220e+00 6.28158338e-01 2 5.19959914e+00 -4.62125612e+00 -3.17398496e-01 | 5.19959914e+00 -4.62125612e+00 -3.17398496e-01 3 -5.74941700e+00 5.09043325e+00 1.23646958e-01 | -5.74941700e+00 5.09043325e+00 1.23646958e-01 4 -5.83953377e+00 -5.56878933e+00 -4.34406800e-01 | -5.83953377e+00 -5.56878933e+00 -4.34406800e-01 5 6.38935163e+00 5.09961220e+00 6.28158338e-01 | 6.38935163e+00 5.09961220e+00 6.28158338e-01 6 5.19959914e+00 -4.62125612e+00 -3.17398496e-01 | 5.19959914e+00 -4.62125612e+00 -3.17398496e-01 7 -5.74941700e+00 5.09043325e+00 1.23646958e-01 | -5.74941700e+00 5.09043325e+00 1.23646958e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 118.40190520503882 2^p V(r_1,...,r_N) = 118.40190520503937 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 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 | 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 1 -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 | -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 2 -2.12853693e+01 2.12907924e+01 1.70323901e+01 | -2.12853693e+01 2.12907924e+01 1.70323901e+01 3 3.23085922e+01 -8.82419749e+00 2.10566822e+01 | 3.23085922e+01 -8.82419749e+00 2.10566822e+01 4 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 | 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 5 -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 | -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 6 -2.12853693e+01 2.12907924e+01 1.70323901e+01 | -2.12853693e+01 2.12907924e+01 1.70323901e+01 7 3.23085922e+01 -8.82419749e+00 2.10566822e+01 | 3.23085922e+01 -8.82419749e+00 2.10566822e+01 8 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 | 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 9 -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 | -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 10 -2.12853693e+01 2.12907924e+01 1.70323901e+01 | -2.12853693e+01 2.12907924e+01 1.70323901e+01 11 3.23085922e+01 -8.82419749e+00 2.10566822e+01 | 3.23085922e+01 -8.82419749e+00 2.10566822e+01 12 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 | 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 13 -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 | -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 14 -2.12853693e+01 2.12907924e+01 1.70323901e+01 | -2.12853693e+01 2.12907924e+01 1.70323901e+01 15 3.23085922e+01 -8.82419749e+00 2.10566822e+01 | 3.23085922e+01 -8.82419749e+00 2.10566822e+01 16 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 | 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 17 -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 | -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 18 -2.12853693e+01 2.12907924e+01 1.70323901e+01 | -2.12853693e+01 2.12907924e+01 1.70323901e+01 19 3.23085922e+01 -8.82419749e+00 2.10566822e+01 | 3.23085922e+01 -8.82419749e+00 2.10566822e+01 20 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 | 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 21 -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 | -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 22 -2.12853693e+01 2.12907924e+01 1.70323901e+01 | -2.12853693e+01 2.12907924e+01 1.70323901e+01 23 3.23085922e+01 -8.82419749e+00 2.10566822e+01 | 3.23085922e+01 -8.82419749e+00 2.10566822e+01 24 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 | 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 25 -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 | -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 26 -2.12853693e+01 2.12907924e+01 1.70323901e+01 | -2.12853693e+01 2.12907924e+01 1.70323901e+01 27 3.23085922e+01 -8.82419749e+00 2.10566822e+01 | 3.23085922e+01 -8.82419749e+00 2.10566822e+01 28 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 | 2.25349413e+01 -1.21368354e+01 -1.02259576e+01 29 -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 | -3.35581643e+01 -3.29759520e-01 -2.78631147e+01 30 -2.12853693e+01 2.12907924e+01 1.70323901e+01 | -2.12853693e+01 2.12907924e+01 1.70323901e+01 31 3.23085922e+01 -8.82419749e+00 2.10566822e+01 | 3.23085922e+01 -8.82419749e+00 2.10566822e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 22.533862151336223 2^p V(r_1,...,r_N) = 22.533862151336233 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 1.15786247e+01 -3.14521249e+00 -1.65712483e+01 | 1.15786247e+01 -3.14521249e+00 -1.65712483e+01 1 -1.35647926e+01 4.82521871e+00 -1.78411543e+01 | -1.35647926e+01 4.82521871e+00 -1.78411543e+01 2 4.22608775e+00 5.63647934e+00 1.47817400e+01 | 4.22608775e+00 5.63647934e+00 1.47817400e+01 3 -2.23991987e+00 -7.31648555e+00 1.96306626e+01 | -2.23991987e+00 -7.31648555e+00 1.96306626e+01 4 1.15786247e+01 -3.14521249e+00 -1.65712483e+01 | 1.15786247e+01 -3.14521249e+00 -1.65712483e+01 5 -1.35647926e+01 4.82521871e+00 -1.78411543e+01 | -1.35647926e+01 4.82521871e+00 -1.78411543e+01 6 4.22608775e+00 5.63647934e+00 1.47817400e+01 | 4.22608775e+00 5.63647934e+00 1.47817400e+01 7 -2.23991987e+00 -7.31648555e+00 1.96306626e+01 | -2.23991987e+00 -7.31648555e+00 1.96306626e+01 8 1.15786247e+01 -3.14521249e+00 -1.65712483e+01 | 1.15786247e+01 -3.14521249e+00 -1.65712483e+01 9 -1.35647926e+01 4.82521871e+00 -1.78411543e+01 | -1.35647926e+01 4.82521871e+00 -1.78411543e+01 10 4.22608775e+00 5.63647934e+00 1.47817400e+01 | 4.22608775e+00 5.63647934e+00 1.47817400e+01 11 -2.23991987e+00 -7.31648555e+00 1.96306626e+01 | -2.23991987e+00 -7.31648555e+00 1.96306626e+01 12 1.15786247e+01 -3.14521249e+00 -1.65712483e+01 | 1.15786247e+01 -3.14521249e+00 -1.65712483e+01 13 -1.35647926e+01 4.82521871e+00 -1.78411543e+01 | -1.35647926e+01 4.82521871e+00 -1.78411543e+01 14 4.22608775e+00 5.63647934e+00 1.47817400e+01 | 4.22608775e+00 5.63647934e+00 1.47817400e+01 15 -2.23991987e+00 -7.31648555e+00 1.96306626e+01 | -2.23991987e+00 -7.31648555e+00 1.96306626e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.028469983903035 2^p V(r_1,...,r_N) = 13.028469983902994 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 -1.14874378e+01 -1.29529717e+01 -4.17533108e+00 | -1.14874378e+01 -1.29529717e+01 -4.17533108e+00 1 -9.79653839e+00 7.34087017e+00 1.46761730e+01 | -9.79653839e+00 7.34087017e+00 1.46761730e+01 2 1.35421014e+01 -8.92291928e+00 5.57481710e+00 | 1.35421014e+01 -8.92291928e+00 5.57481710e+00 3 7.74187487e+00 1.45350208e+01 -1.60756590e+01 | 7.74187487e+00 1.45350208e+01 -1.60756590e+01 4 -1.14874378e+01 -1.29529717e+01 -4.17533108e+00 | -1.14874378e+01 -1.29529717e+01 -4.17533108e+00 5 -9.79653839e+00 7.34087017e+00 1.46761730e+01 | -9.79653839e+00 7.34087017e+00 1.46761730e+01 6 1.35421014e+01 -8.92291928e+00 5.57481710e+00 | 1.35421014e+01 -8.92291928e+00 5.57481710e+00 7 7.74187487e+00 1.45350208e+01 -1.60756590e+01 | 7.74187487e+00 1.45350208e+01 -1.60756590e+01 8 -1.14874378e+01 -1.29529717e+01 -4.17533108e+00 | -1.14874378e+01 -1.29529717e+01 -4.17533108e+00 9 -9.79653839e+00 7.34087017e+00 1.46761730e+01 | -9.79653839e+00 7.34087017e+00 1.46761730e+01 10 1.35421014e+01 -8.92291928e+00 5.57481710e+00 | 1.35421014e+01 -8.92291928e+00 5.57481710e+00 11 7.74187487e+00 1.45350208e+01 -1.60756590e+01 | 7.74187487e+00 1.45350208e+01 -1.60756590e+01 12 -1.14874378e+01 -1.29529717e+01 -4.17533108e+00 | -1.14874378e+01 -1.29529717e+01 -4.17533108e+00 13 -9.79653839e+00 7.34087017e+00 1.46761730e+01 | -9.79653839e+00 7.34087017e+00 1.46761730e+01 14 1.35421014e+01 -8.92291928e+00 5.57481710e+00 | 1.35421014e+01 -8.92291928e+00 5.57481710e+00 15 7.74187487e+00 1.45350208e+01 -1.60756590e+01 | 7.74187487e+00 1.45350208e+01 -1.60756590e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = 10.913756156470317 2^p V(r_1,...,r_N) = 10.913756156470331 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 -2.16891360e+01 -1.95926882e+01 -1.81632733e+01 | -2.16891360e+01 -1.95926882e+01 -1.81632733e+01 1 1.15460739e+01 2.43075596e+01 -2.19069041e+01 | 1.15460739e+01 2.43075596e+01 -2.19069041e+01 2 1.34607627e+01 -1.58184381e+01 3.11261140e+01 | 1.34607627e+01 -1.58184381e+01 3.11261140e+01 3 -3.31770061e+00 1.11035667e+01 8.94406338e+00 | -3.31770061e+00 1.11035667e+01 8.94406338e+00 4 -2.16891360e+01 -1.95926882e+01 -1.81632733e+01 | -2.16891360e+01 -1.95926882e+01 -1.81632733e+01 5 1.15460739e+01 2.43075596e+01 -2.19069041e+01 | 1.15460739e+01 2.43075596e+01 -2.19069041e+01 6 1.34607627e+01 -1.58184381e+01 3.11261140e+01 | 1.34607627e+01 -1.58184381e+01 3.11261140e+01 7 -3.31770061e+00 1.11035667e+01 8.94406338e+00 | -3.31770061e+00 1.11035667e+01 8.94406338e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 32.40796341780668 2^p V(r_1,...,r_N) = 32.40796341780665 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 -1.57506227e+01 1.31230266e+01 -2.06048137e+01 | -1.57506227e+01 1.31230266e+01 -2.06048137e+01 1 1.83369819e+01 -2.13109126e+01 -2.65895568e+01 | 1.83369819e+01 -2.13109126e+01 -2.65895568e+01 2 1.80592206e+01 2.34841359e+01 2.68259045e+01 | 1.80592206e+01 2.34841359e+01 2.68259045e+01 3 -2.06455798e+01 -1.52962499e+01 2.03684659e+01 | -2.06455798e+01 -1.52962499e+01 2.03684659e+01 4 -1.57506227e+01 1.31230266e+01 -2.06048137e+01 | -1.57506227e+01 1.31230266e+01 -2.06048137e+01 5 1.83369819e+01 -2.13109126e+01 -2.65895568e+01 | 1.83369819e+01 -2.13109126e+01 -2.65895568e+01 6 1.80592206e+01 2.34841359e+01 2.68259045e+01 | 1.80592206e+01 2.34841359e+01 2.68259045e+01 7 -2.06455798e+01 -1.52962499e+01 2.03684659e+01 | -2.06455798e+01 -1.52962499e+01 2.03684659e+01 8 -1.57506227e+01 1.31230266e+01 -2.06048137e+01 | -1.57506227e+01 1.31230266e+01 -2.06048137e+01 9 1.83369819e+01 -2.13109126e+01 -2.65895568e+01 | 1.83369819e+01 -2.13109126e+01 -2.65895568e+01 10 1.80592206e+01 2.34841359e+01 2.68259045e+01 | 1.80592206e+01 2.34841359e+01 2.68259045e+01 11 -2.06455798e+01 -1.52962499e+01 2.03684659e+01 | -2.06455798e+01 -1.52962499e+01 2.03684659e+01 12 -1.57506227e+01 1.31230266e+01 -2.06048137e+01 | -1.57506227e+01 1.31230266e+01 -2.06048137e+01 13 1.83369819e+01 -2.13109126e+01 -2.65895568e+01 | 1.83369819e+01 -2.13109126e+01 -2.65895568e+01 14 1.80592206e+01 2.34841359e+01 2.68259045e+01 | 1.80592206e+01 2.34841359e+01 2.68259045e+01 15 -2.06455798e+01 -1.52962499e+01 2.03684659e+01 | -2.06455798e+01 -1.52962499e+01 2.03684659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.1224591984415513 2^p V(r_1,...,r_N) = -2.1224591984415815 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 -2.36020609e+01 2.04371499e+01 -3.89209903e+00 | -2.36020609e+01 2.04371499e+01 -3.89209903e+00 1 2.27901409e+01 -2.12010722e+01 -6.83451435e+00 | 2.27901409e+01 -2.12010722e+01 -6.83451435e+00 2 6.78264721e+00 5.81842953e+00 5.49694492e+00 | 6.78264721e+00 5.81842953e+00 5.49694492e+00 3 -5.97072723e+00 -5.05450724e+00 5.22966846e+00 | -5.97072723e+00 -5.05450724e+00 5.22966846e+00 4 -2.36020609e+01 2.04371499e+01 -3.89209903e+00 | -2.36020609e+01 2.04371499e+01 -3.89209903e+00 5 2.27901409e+01 -2.12010722e+01 -6.83451435e+00 | 2.27901409e+01 -2.12010722e+01 -6.83451435e+00 6 6.78264721e+00 5.81842953e+00 5.49694492e+00 | 6.78264721e+00 5.81842953e+00 5.49694492e+00 7 -5.97072723e+00 -5.05450724e+00 5.22966846e+00 | -5.97072723e+00 -5.05450724e+00 5.22966846e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 26.403918125945598 2^p V(r_1,...,r_N) = 26.403918125945616 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.28312643e+01 -1.95359802e+01 -3.78712522e+01 | -4.28312643e+01 -1.95359802e+01 -3.78712522e+01 1 1.83440510e+01 1.59848889e+01 -1.54032531e+01 | 1.83440510e+01 1.59848889e+01 -1.54032531e+01 2 4.53063992e+01 -1.61938876e+01 3.49806191e+01 | 4.53063992e+01 -1.61938876e+01 3.49806191e+01 3 -2.08191859e+01 1.97449788e+01 1.82938862e+01 | -2.08191859e+01 1.97449788e+01 1.82938862e+01 4 -4.28312643e+01 -1.95359802e+01 -3.78712522e+01 | -4.28312643e+01 -1.95359802e+01 -3.78712522e+01 5 1.83440510e+01 1.59848889e+01 -1.54032531e+01 | 1.83440510e+01 1.59848889e+01 -1.54032531e+01 6 4.53063992e+01 -1.61938876e+01 3.49806191e+01 | 4.53063992e+01 -1.61938876e+01 3.49806191e+01 7 -2.08191859e+01 1.97449788e+01 1.82938862e+01 | -2.08191859e+01 1.97449788e+01 1.82938862e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TTT (Configuration in file "config-AlCu-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)) = -16.357735205028504 2^p V(r_1,...,r_N) = -16.357735205028366 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 -1.50137135e+00 -2.21350044e-01 2.22857137e+00 | -1.50137135e+00 -2.21350044e-01 2.22857137e+00 1 -7.72763408e+00 2.36854129e+00 -1.07353665e+01 | -7.72763408e+00 2.36854129e+00 -1.07353665e+01 2 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 | 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 3 6.47942362e+00 -1.22133408e+00 1.01202803e+01 | 6.47942362e+00 -1.22133408e+00 1.01202803e+01 4 -1.50137135e+00 -2.21350044e-01 2.22857137e+00 | -1.50137135e+00 -2.21350044e-01 2.22857137e+00 5 -7.72763408e+00 2.36854129e+00 -1.07353665e+01 | -7.72763408e+00 2.36854129e+00 -1.07353665e+01 6 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 | 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 7 6.47942362e+00 -1.22133408e+00 1.01202803e+01 | 6.47942362e+00 -1.22133408e+00 1.01202803e+01 8 -1.50137135e+00 -2.21350044e-01 2.22857137e+00 | -1.50137135e+00 -2.21350044e-01 2.22857137e+00 9 -7.72763408e+00 2.36854129e+00 -1.07353665e+01 | -7.72763408e+00 2.36854129e+00 -1.07353665e+01 10 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 | 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 11 6.47942362e+00 -1.22133408e+00 1.01202803e+01 | 6.47942362e+00 -1.22133408e+00 1.01202803e+01 12 -1.50137135e+00 -2.21350044e-01 2.22857137e+00 | -1.50137135e+00 -2.21350044e-01 2.22857137e+00 13 -7.72763408e+00 2.36854129e+00 -1.07353665e+01 | -7.72763408e+00 2.36854129e+00 -1.07353665e+01 14 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 | 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 15 6.47942362e+00 -1.22133408e+00 1.01202803e+01 | 6.47942362e+00 -1.22133408e+00 1.01202803e+01 16 -1.50137135e+00 -2.21350044e-01 2.22857137e+00 | -1.50137135e+00 -2.21350044e-01 2.22857137e+00 17 -7.72763408e+00 2.36854129e+00 -1.07353665e+01 | -7.72763408e+00 2.36854129e+00 -1.07353665e+01 18 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 | 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 19 6.47942362e+00 -1.22133408e+00 1.01202803e+01 | 6.47942362e+00 -1.22133408e+00 1.01202803e+01 20 -1.50137135e+00 -2.21350044e-01 2.22857137e+00 | -1.50137135e+00 -2.21350044e-01 2.22857137e+00 21 -7.72763408e+00 2.36854129e+00 -1.07353665e+01 | -7.72763408e+00 2.36854129e+00 -1.07353665e+01 22 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 | 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 23 6.47942362e+00 -1.22133408e+00 1.01202803e+01 | 6.47942362e+00 -1.22133408e+00 1.01202803e+01 24 -1.50137135e+00 -2.21350044e-01 2.22857137e+00 | -1.50137135e+00 -2.21350044e-01 2.22857137e+00 25 -7.72763408e+00 2.36854129e+00 -1.07353665e+01 | -7.72763408e+00 2.36854129e+00 -1.07353665e+01 26 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 | 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 27 6.47942362e+00 -1.22133408e+00 1.01202803e+01 | 6.47942362e+00 -1.22133408e+00 1.01202803e+01 28 -1.50137135e+00 -2.21350044e-01 2.22857137e+00 | -1.50137135e+00 -2.21350044e-01 2.22857137e+00 29 -7.72763408e+00 2.36854129e+00 -1.07353665e+01 | -7.72763408e+00 2.36854129e+00 -1.07353665e+01 30 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 | 2.74958181e+00 -9.25857163e-01 -1.61348518e+00 31 6.47942362e+00 -1.22133408e+00 1.01202803e+01 | 6.47942362e+00 -1.22133408e+00 1.01202803e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TTF (Configuration in file "config-AlCu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.586548535769139 2^p V(r_1,...,r_N) = -6.586548535769123 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 2.90759359e-01 -3.80958014e+00 -6.39567688e+00 | 2.90759359e-01 -3.80958014e+00 -6.39567688e+00 1 -3.49062728e+00 8.33733282e+00 -1.41498658e+01 | -3.49062728e+00 8.33733282e+00 -1.41498658e+01 2 -4.30364395e+00 -9.10238106e+00 1.27887138e+01 | -4.30364395e+00 -9.10238106e+00 1.27887138e+01 3 7.50351187e+00 4.57462837e+00 7.75682890e+00 | 7.50351187e+00 4.57462837e+00 7.75682890e+00 4 2.90759359e-01 -3.80958014e+00 -6.39567688e+00 | 2.90759359e-01 -3.80958014e+00 -6.39567688e+00 5 -3.49062728e+00 8.33733282e+00 -1.41498658e+01 | -3.49062728e+00 8.33733282e+00 -1.41498658e+01 6 -4.30364395e+00 -9.10238106e+00 1.27887138e+01 | -4.30364395e+00 -9.10238106e+00 1.27887138e+01 7 7.50351187e+00 4.57462837e+00 7.75682890e+00 | 7.50351187e+00 4.57462837e+00 7.75682890e+00 8 2.90759359e-01 -3.80958014e+00 -6.39567688e+00 | 2.90759359e-01 -3.80958014e+00 -6.39567688e+00 9 -3.49062728e+00 8.33733282e+00 -1.41498658e+01 | -3.49062728e+00 8.33733282e+00 -1.41498658e+01 10 -4.30364395e+00 -9.10238106e+00 1.27887138e+01 | -4.30364395e+00 -9.10238106e+00 1.27887138e+01 11 7.50351187e+00 4.57462837e+00 7.75682890e+00 | 7.50351187e+00 4.57462837e+00 7.75682890e+00 12 2.90759359e-01 -3.80958014e+00 -6.39567688e+00 | 2.90759359e-01 -3.80958014e+00 -6.39567688e+00 13 -3.49062728e+00 8.33733282e+00 -1.41498658e+01 | -3.49062728e+00 8.33733282e+00 -1.41498658e+01 14 -4.30364395e+00 -9.10238106e+00 1.27887138e+01 | -4.30364395e+00 -9.10238106e+00 1.27887138e+01 15 7.50351187e+00 4.57462837e+00 7.75682890e+00 | 7.50351187e+00 4.57462837e+00 7.75682890e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TFT (Configuration in file "config-AlCu-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)) = 21.08498411814963 2^p V(r_1,...,r_N) = 21.084984118149638 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 -1.86897841e+00 -6.82697194e+00 -4.02638840e+00 | -1.86897841e+00 -6.82697194e+00 -4.02638840e+00 1 1.71822509e+01 6.30170058e+00 -1.91504425e+01 | 1.71822509e+01 6.30170058e+00 -1.91504425e+01 2 6.71598833e+00 -1.18465852e+01 5.68069936e+00 | 6.71598833e+00 -1.18465852e+01 5.68069936e+00 3 -2.20292608e+01 1.23718566e+01 1.74961315e+01 | -2.20292608e+01 1.23718566e+01 1.74961315e+01 4 -1.86897841e+00 -6.82697194e+00 -4.02638840e+00 | -1.86897841e+00 -6.82697194e+00 -4.02638840e+00 5 1.71822509e+01 6.30170058e+00 -1.91504425e+01 | 1.71822509e+01 6.30170058e+00 -1.91504425e+01 6 6.71598833e+00 -1.18465852e+01 5.68069936e+00 | 6.71598833e+00 -1.18465852e+01 5.68069936e+00 7 -2.20292608e+01 1.23718566e+01 1.74961315e+01 | -2.20292608e+01 1.23718566e+01 1.74961315e+01 8 -1.86897841e+00 -6.82697194e+00 -4.02638840e+00 | -1.86897841e+00 -6.82697194e+00 -4.02638840e+00 9 1.71822509e+01 6.30170058e+00 -1.91504425e+01 | 1.71822509e+01 6.30170058e+00 -1.91504425e+01 10 6.71598833e+00 -1.18465852e+01 5.68069936e+00 | 6.71598833e+00 -1.18465852e+01 5.68069936e+00 11 -2.20292608e+01 1.23718566e+01 1.74961315e+01 | -2.20292608e+01 1.23718566e+01 1.74961315e+01 12 -1.86897841e+00 -6.82697194e+00 -4.02638840e+00 | -1.86897841e+00 -6.82697194e+00 -4.02638840e+00 13 1.71822509e+01 6.30170058e+00 -1.91504425e+01 | 1.71822509e+01 6.30170058e+00 -1.91504425e+01 14 6.71598833e+00 -1.18465852e+01 5.68069936e+00 | 6.71598833e+00 -1.18465852e+01 5.68069936e+00 15 -2.20292608e+01 1.23718566e+01 1.74961315e+01 | -2.20292608e+01 1.23718566e+01 1.74961315e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TFF (Configuration in file "config-AlCu-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)) = -5.737570435082501 2^p V(r_1,...,r_N) = -5.7375704350825 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 -1.37498043e+00 -4.50156920e+00 -8.84394821e+00 | -1.37498043e+00 -4.50156920e+00 -8.84394821e+00 1 2.46499391e+00 2.65923709e+00 -4.34564098e+00 | 2.46499391e+00 2.65923709e+00 -4.34564098e+00 2 7.05150657e+00 -8.44282011e+00 4.66633223e+00 | 7.05150657e+00 -8.44282011e+00 4.66633223e+00 3 -8.14152004e+00 1.02851522e+01 8.52325696e+00 | -8.14152004e+00 1.02851522e+01 8.52325696e+00 4 -1.37498043e+00 -4.50156920e+00 -8.84394821e+00 | -1.37498043e+00 -4.50156920e+00 -8.84394821e+00 5 2.46499391e+00 2.65923709e+00 -4.34564098e+00 | 2.46499391e+00 2.65923709e+00 -4.34564098e+00 6 7.05150657e+00 -8.44282011e+00 4.66633223e+00 | 7.05150657e+00 -8.44282011e+00 4.66633223e+00 7 -8.14152004e+00 1.02851522e+01 8.52325696e+00 | -8.14152004e+00 1.02851522e+01 8.52325696e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FTT (Configuration in file "config-AlCu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.785075629592143 2^p V(r_1,...,r_N) = -7.7850756295921 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 -1.05645876e+01 -2.74206980e+00 8.42148011e+00 | -1.05645876e+01 -2.74206980e+00 8.42148011e+00 1 1.64831014e+01 -2.85817199e+00 7.15732012e+00 | 1.64831014e+01 -2.85817199e+00 7.15732012e+00 2 6.76544727e+00 4.37982126e+00 -5.70944971e+00 | 6.76544727e+00 4.37982126e+00 -5.70944971e+00 3 -1.26839610e+01 1.22042053e+00 -9.86935051e+00 | -1.26839610e+01 1.22042053e+00 -9.86935051e+00 4 -1.05645876e+01 -2.74206980e+00 8.42148011e+00 | -1.05645876e+01 -2.74206980e+00 8.42148011e+00 5 1.64831014e+01 -2.85817199e+00 7.15732012e+00 | 1.64831014e+01 -2.85817199e+00 7.15732012e+00 6 6.76544727e+00 4.37982126e+00 -5.70944971e+00 | 6.76544727e+00 4.37982126e+00 -5.70944971e+00 7 -1.26839610e+01 1.22042053e+00 -9.86935051e+00 | -1.26839610e+01 1.22042053e+00 -9.86935051e+00 8 -1.05645876e+01 -2.74206980e+00 8.42148011e+00 | -1.05645876e+01 -2.74206980e+00 8.42148011e+00 9 1.64831014e+01 -2.85817199e+00 7.15732012e+00 | 1.64831014e+01 -2.85817199e+00 7.15732012e+00 10 6.76544727e+00 4.37982126e+00 -5.70944971e+00 | 6.76544727e+00 4.37982126e+00 -5.70944971e+00 11 -1.26839610e+01 1.22042053e+00 -9.86935051e+00 | -1.26839610e+01 1.22042053e+00 -9.86935051e+00 12 -1.05645876e+01 -2.74206980e+00 8.42148011e+00 | -1.05645876e+01 -2.74206980e+00 8.42148011e+00 13 1.64831014e+01 -2.85817199e+00 7.15732012e+00 | 1.64831014e+01 -2.85817199e+00 7.15732012e+00 14 6.76544727e+00 4.37982126e+00 -5.70944971e+00 | 6.76544727e+00 4.37982126e+00 -5.70944971e+00 15 -1.26839610e+01 1.22042053e+00 -9.86935051e+00 | -1.26839610e+01 1.22042053e+00 -9.86935051e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FTF (Configuration in file "config-AlCu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.503278790119086 2^p V(r_1,...,r_N) = 2.503278790119101 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 -7.82159041e+00 1.28214080e+01 -9.91287136e+00 | -7.82159041e+00 1.28214080e+01 -9.91287136e+00 1 2.27569300e+01 -7.98855671e+00 -1.73648548e+01 | 2.27569300e+01 -7.98855671e+00 -1.73648548e+01 2 3.47332928e+00 1.70096550e+00 3.69873309e+00 | 3.47332928e+00 1.70096550e+00 3.69873309e+00 3 -1.84086689e+01 -6.53381678e+00 2.35789930e+01 | -1.84086689e+01 -6.53381678e+00 2.35789930e+01 4 -7.82159041e+00 1.28214080e+01 -9.91287136e+00 | -7.82159041e+00 1.28214080e+01 -9.91287136e+00 5 2.27569300e+01 -7.98855671e+00 -1.73648548e+01 | 2.27569300e+01 -7.98855671e+00 -1.73648548e+01 6 3.47332928e+00 1.70096550e+00 3.69873309e+00 | 3.47332928e+00 1.70096550e+00 3.69873309e+00 7 -1.84086689e+01 -6.53381678e+00 2.35789930e+01 | -1.84086689e+01 -6.53381678e+00 2.35789930e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FFT (Configuration in file "config-AlCu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.679856757722028 2^p V(r_1,...,r_N) = -9.679856757722012 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 -3.39412447e+00 -7.48462292e+00 -1.78506631e+00 | -3.39412447e+00 -7.48462292e+00 -1.78506631e+00 1 1.69854398e+00 4.86198970e+00 -2.94004754e-03 | 1.69854398e+00 4.86198970e+00 -2.94004754e-03 2 4.10007976e+00 -4.13930594e+00 1.38957286e+00 | 4.10007976e+00 -4.13930594e+00 1.38957286e+00 3 -2.40449926e+00 6.76193917e+00 3.98433493e-01 | -2.40449926e+00 6.76193917e+00 3.98433493e-01 4 -3.39412447e+00 -7.48462292e+00 -1.78506631e+00 | -3.39412447e+00 -7.48462292e+00 -1.78506631e+00 5 1.69854398e+00 4.86198970e+00 -2.94004754e-03 | 1.69854398e+00 4.86198970e+00 -2.94004754e-03 6 4.10007976e+00 -4.13930594e+00 1.38957286e+00 | 4.10007976e+00 -4.13930594e+00 1.38957286e+00 7 -2.40449926e+00 6.76193917e+00 3.98433493e-01 | -2.40449926e+00 6.76193917e+00 3.98433493e-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.