!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 Supported species : Al Mn Pd 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)) = 318.87913828021703 2^p V(r_1,...,r_N) = 318.8791382802143 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 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 | 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 1 -6.62594545e+01 4.50673722e+01 -2.82301406e+01 | -6.62594545e+01 4.50673722e+01 -2.82301406e+01 2 -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 | -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 3 3.68760378e+01 3.14597960e+01 4.98401452e+01 | 3.68760378e+01 3.14597960e+01 4.98401452e+01 4 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 | 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 5 -6.62594545e+01 4.50673722e+01 -2.82301406e+01 | -6.62594545e+01 4.50673722e+01 -2.82301406e+01 6 -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 | -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 7 3.68760378e+01 3.14597960e+01 4.98401452e+01 | 3.68760378e+01 3.14597960e+01 4.98401452e+01 8 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 | 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 9 -6.62594545e+01 4.50673722e+01 -2.82301406e+01 | -6.62594545e+01 4.50673722e+01 -2.82301406e+01 10 -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 | -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 11 3.68760378e+01 3.14597960e+01 4.98401452e+01 | 3.68760378e+01 3.14597960e+01 4.98401452e+01 12 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 | 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 13 -6.62594545e+01 4.50673722e+01 -2.82301406e+01 | -6.62594545e+01 4.50673722e+01 -2.82301406e+01 14 -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 | -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 15 3.68760378e+01 3.14597960e+01 4.98401452e+01 | 3.68760378e+01 3.14597960e+01 4.98401452e+01 16 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 | 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 17 -6.62594545e+01 4.50673722e+01 -2.82301406e+01 | -6.62594545e+01 4.50673722e+01 -2.82301406e+01 18 -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 | -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 19 3.68760378e+01 3.14597960e+01 4.98401452e+01 | 3.68760378e+01 3.14597960e+01 4.98401452e+01 20 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 | 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 21 -6.62594545e+01 4.50673722e+01 -2.82301406e+01 | -6.62594545e+01 4.50673722e+01 -2.82301406e+01 22 -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 | -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 23 3.68760378e+01 3.14597960e+01 4.98401452e+01 | 3.68760378e+01 3.14597960e+01 4.98401452e+01 24 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 | 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 25 -6.62594545e+01 4.50673722e+01 -2.82301406e+01 | -6.62594545e+01 4.50673722e+01 -2.82301406e+01 26 -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 | -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 27 3.68760378e+01 3.14597960e+01 4.98401452e+01 | 3.68760378e+01 3.14597960e+01 4.98401452e+01 28 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 | 3.83210156e+01 -5.64496006e+01 -1.80012025e+01 29 -6.62594545e+01 4.50673722e+01 -2.82301406e+01 | -6.62594545e+01 4.50673722e+01 -2.82301406e+01 30 -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 | -8.93759896e+00 -2.00775675e+01 -3.60880209e+00 31 3.68760378e+01 3.14597960e+01 4.98401452e+01 | 3.68760378e+01 3.14597960e+01 4.98401452e+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)) = 96.72965287151571 2^p V(r_1,...,r_N) = 96.7296528715155 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 -6.17733744e+00 1.26647384e+01 -3.65278441e+01 | -6.17733744e+00 1.26647384e+01 -3.65278441e+01 1 7.90678188e+00 9.74646945e+00 -4.16567071e+01 | 7.90678188e+00 9.74646945e+00 -4.16567071e+01 2 -1.76542972e+00 -1.63550419e+01 3.21231534e+01 | -1.76542972e+00 -1.63550419e+01 3.21231534e+01 3 3.59852843e-02 -6.05616600e+00 4.60613978e+01 | 3.59852843e-02 -6.05616600e+00 4.60613978e+01 4 -6.17733744e+00 1.26647384e+01 -3.65278441e+01 | -6.17733744e+00 1.26647384e+01 -3.65278441e+01 5 7.90678188e+00 9.74646945e+00 -4.16567071e+01 | 7.90678188e+00 9.74646945e+00 -4.16567071e+01 6 -1.76542972e+00 -1.63550419e+01 3.21231534e+01 | -1.76542972e+00 -1.63550419e+01 3.21231534e+01 7 3.59852843e-02 -6.05616600e+00 4.60613978e+01 | 3.59852843e-02 -6.05616600e+00 4.60613978e+01 8 -6.17733744e+00 1.26647384e+01 -3.65278441e+01 | -6.17733744e+00 1.26647384e+01 -3.65278441e+01 9 7.90678188e+00 9.74646945e+00 -4.16567071e+01 | 7.90678188e+00 9.74646945e+00 -4.16567071e+01 10 -1.76542972e+00 -1.63550419e+01 3.21231534e+01 | -1.76542972e+00 -1.63550419e+01 3.21231534e+01 11 3.59852843e-02 -6.05616600e+00 4.60613978e+01 | 3.59852843e-02 -6.05616600e+00 4.60613978e+01 12 -6.17733744e+00 1.26647384e+01 -3.65278441e+01 | -6.17733744e+00 1.26647384e+01 -3.65278441e+01 13 7.90678188e+00 9.74646945e+00 -4.16567071e+01 | 7.90678188e+00 9.74646945e+00 -4.16567071e+01 14 -1.76542972e+00 -1.63550419e+01 3.21231534e+01 | -1.76542972e+00 -1.63550419e+01 3.21231534e+01 15 3.59852843e-02 -6.05616600e+00 4.60613978e+01 | 3.59852843e-02 -6.05616600e+00 4.60613978e+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)) = 129.10431150611083 2^p V(r_1,...,r_N) = 129.1043115061104 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 -5.75358627e+01 -2.78688776e+01 5.73423762e+01 | -5.75358627e+01 -2.78688776e+01 5.73423762e+01 1 3.15581430e+01 3.71706078e+01 4.33872307e+01 | 3.15581430e+01 3.71706078e+01 4.33872307e+01 2 5.35102751e+01 -3.66115685e+01 -6.74173182e+01 | 5.35102751e+01 -3.66115685e+01 -6.74173182e+01 3 -2.75325554e+01 2.73098382e+01 -3.33122887e+01 | -2.75325554e+01 2.73098382e+01 -3.33122887e+01 4 -5.75358627e+01 -2.78688776e+01 5.73423762e+01 | -5.75358627e+01 -2.78688776e+01 5.73423762e+01 5 3.15581430e+01 3.71706078e+01 4.33872307e+01 | 3.15581430e+01 3.71706078e+01 4.33872307e+01 6 5.35102751e+01 -3.66115685e+01 -6.74173182e+01 | 5.35102751e+01 -3.66115685e+01 -6.74173182e+01 7 -2.75325554e+01 2.73098382e+01 -3.33122887e+01 | -2.75325554e+01 2.73098382e+01 -3.33122887e+01 8 -5.75358627e+01 -2.78688776e+01 5.73423762e+01 | -5.75358627e+01 -2.78688776e+01 5.73423762e+01 9 3.15581430e+01 3.71706078e+01 4.33872307e+01 | 3.15581430e+01 3.71706078e+01 4.33872307e+01 10 5.35102751e+01 -3.66115685e+01 -6.74173182e+01 | 5.35102751e+01 -3.66115685e+01 -6.74173182e+01 11 -2.75325554e+01 2.73098382e+01 -3.33122887e+01 | -2.75325554e+01 2.73098382e+01 -3.33122887e+01 12 -5.75358627e+01 -2.78688776e+01 5.73423762e+01 | -5.75358627e+01 -2.78688776e+01 5.73423762e+01 13 3.15581430e+01 3.71706078e+01 4.33872307e+01 | 3.15581430e+01 3.71706078e+01 4.33872307e+01 14 5.35102751e+01 -3.66115685e+01 -6.74173182e+01 | 5.35102751e+01 -3.66115685e+01 -6.74173182e+01 15 -2.75325554e+01 2.73098382e+01 -3.33122887e+01 | -2.75325554e+01 2.73098382e+01 -3.33122887e+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)) = 73.13287661507248 2^p V(r_1,...,r_N) = 73.13287661507248 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 -1.37214668e+00 -4.22763976e+01 -4.50886924e+01 | -1.37214668e+00 -4.22763976e+01 -4.50886924e+01 1 -1.31501361e+01 7.49609584e+01 -4.70415151e+01 | -1.31501361e+01 7.49609584e+01 -4.70415151e+01 2 3.21305696e+01 -6.95315893e+01 6.60683540e+01 | 3.21305696e+01 -6.95315893e+01 6.60683540e+01 3 -1.76082869e+01 3.68470284e+01 2.60618534e+01 | -1.76082869e+01 3.68470284e+01 2.60618534e+01 4 -1.37214668e+00 -4.22763976e+01 -4.50886924e+01 | -1.37214668e+00 -4.22763976e+01 -4.50886924e+01 5 -1.31501361e+01 7.49609584e+01 -4.70415151e+01 | -1.31501361e+01 7.49609584e+01 -4.70415151e+01 6 3.21305696e+01 -6.95315893e+01 6.60683540e+01 | 3.21305696e+01 -6.95315893e+01 6.60683540e+01 7 -1.76082869e+01 3.68470284e+01 2.60618534e+01 | -1.76082869e+01 3.68470284e+01 2.60618534e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 92.67046804797917 2^p V(r_1,...,r_N) = 92.67046804797897 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 -2.86871366e+01 5.87402148e+00 5.88452089e+00 | -2.86871366e+01 5.87402148e+00 5.88452089e+00 1 3.02389551e+01 -2.75340837e+01 2.62106373e+01 | 3.02389551e+01 -2.75340837e+01 2.62106373e+01 2 3.51724308e+01 3.59156596e+01 -2.45910788e+01 | 3.51724308e+01 3.59156596e+01 -2.45910788e+01 3 -3.67242493e+01 -1.42555973e+01 -7.50407939e+00 | -3.67242493e+01 -1.42555973e+01 -7.50407939e+00 4 -2.86871366e+01 5.87402148e+00 5.88452089e+00 | -2.86871366e+01 5.87402148e+00 5.88452089e+00 5 3.02389551e+01 -2.75340837e+01 2.62106373e+01 | 3.02389551e+01 -2.75340837e+01 2.62106373e+01 6 3.51724308e+01 3.59156596e+01 -2.45910788e+01 | 3.51724308e+01 3.59156596e+01 -2.45910788e+01 7 -3.67242493e+01 -1.42555973e+01 -7.50407939e+00 | -3.67242493e+01 -1.42555973e+01 -7.50407939e+00 8 -2.86871366e+01 5.87402148e+00 5.88452089e+00 | -2.86871366e+01 5.87402148e+00 5.88452089e+00 9 3.02389551e+01 -2.75340837e+01 2.62106373e+01 | 3.02389551e+01 -2.75340837e+01 2.62106373e+01 10 3.51724308e+01 3.59156596e+01 -2.45910788e+01 | 3.51724308e+01 3.59156596e+01 -2.45910788e+01 11 -3.67242493e+01 -1.42555973e+01 -7.50407939e+00 | -3.67242493e+01 -1.42555973e+01 -7.50407939e+00 12 -2.86871366e+01 5.87402148e+00 5.88452089e+00 | -2.86871366e+01 5.87402148e+00 5.88452089e+00 13 3.02389551e+01 -2.75340837e+01 2.62106373e+01 | 3.02389551e+01 -2.75340837e+01 2.62106373e+01 14 3.51724308e+01 3.59156596e+01 -2.45910788e+01 | 3.51724308e+01 3.59156596e+01 -2.45910788e+01 15 -3.67242493e+01 -1.42555973e+01 -7.50407939e+00 | -3.67242493e+01 -1.42555973e+01 -7.50407939e+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)) = 106.47080407510023 2^p V(r_1,...,r_N) = 106.4708040751002 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 -7.15609656e+01 5.15902338e+01 -5.84781417e+01 | -7.15609656e+01 5.15902338e+01 -5.84781417e+01 1 9.30917859e+01 -5.25035578e+01 -6.66914069e+01 | 9.30917859e+01 -5.25035578e+01 -6.66914069e+01 2 6.16526325e+01 3.32026285e+01 5.28313709e+01 | 6.16526325e+01 3.32026285e+01 5.28313709e+01 3 -8.31834528e+01 -3.22893045e+01 7.23381777e+01 | -8.31834528e+01 -3.22893045e+01 7.23381777e+01 4 -7.15609656e+01 5.15902338e+01 -5.84781417e+01 | -7.15609656e+01 5.15902338e+01 -5.84781417e+01 5 9.30917859e+01 -5.25035578e+01 -6.66914069e+01 | 9.30917859e+01 -5.25035578e+01 -6.66914069e+01 6 6.16526325e+01 3.32026285e+01 5.28313709e+01 | 6.16526325e+01 3.32026285e+01 5.28313709e+01 7 -8.31834528e+01 -3.22893045e+01 7.23381777e+01 | -8.31834528e+01 -3.22893045e+01 7.23381777e+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)) = 17.253694602814132 2^p V(r_1,...,r_N) = 17.253694602814143 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 -1.70245035e+01 -2.61530753e+01 -1.62448012e+01 | -1.70245035e+01 -2.61530753e+01 -1.62448012e+01 1 2.26460778e+01 2.19755150e+01 -2.20577124e+01 | 2.26460778e+01 2.19755150e+01 -2.20577124e+01 2 1.46159734e+01 -2.20115936e+01 1.66624054e+01 | 1.46159734e+01 -2.20115936e+01 1.66624054e+01 3 -2.02375477e+01 2.61891538e+01 2.16401081e+01 | -2.02375477e+01 2.61891538e+01 2.16401081e+01 4 -1.70245035e+01 -2.61530753e+01 -1.62448012e+01 | -1.70245035e+01 -2.61530753e+01 -1.62448012e+01 5 2.26460778e+01 2.19755150e+01 -2.20577124e+01 | 2.26460778e+01 2.19755150e+01 -2.20577124e+01 6 1.46159734e+01 -2.20115936e+01 1.66624054e+01 | 1.46159734e+01 -2.20115936e+01 1.66624054e+01 7 -2.02375477e+01 2.61891538e+01 2.16401081e+01 | -2.02375477e+01 2.61891538e+01 2.16401081e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-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)) = -16.692592653234456 2^p V(r_1,...,r_N) = -16.692592653234215 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 -6.55207664e+00 1.08888697e+01 1.77152879e+00 | -6.55207664e+00 1.08888697e+01 1.77152879e+00 1 -3.57204169e-01 -8.73938936e+00 3.75038373e+00 | -3.57204169e-01 -8.73938936e+00 3.75038373e+00 2 3.85578847e+00 1.08079909e+01 -9.52495164e+00 | 3.85578847e+00 1.08079909e+01 -9.52495164e+00 3 3.05349234e+00 -1.29574712e+01 4.00303912e+00 | 3.05349234e+00 -1.29574712e+01 4.00303912e+00 4 -6.55207664e+00 1.08888697e+01 1.77152879e+00 | -6.55207664e+00 1.08888697e+01 1.77152879e+00 5 -3.57204169e-01 -8.73938936e+00 3.75038373e+00 | -3.57204169e-01 -8.73938936e+00 3.75038373e+00 6 3.85578847e+00 1.08079909e+01 -9.52495164e+00 | 3.85578847e+00 1.08079909e+01 -9.52495164e+00 7 3.05349234e+00 -1.29574712e+01 4.00303912e+00 | 3.05349234e+00 -1.29574712e+01 4.00303912e+00 8 -6.55207664e+00 1.08888697e+01 1.77152879e+00 | -6.55207664e+00 1.08888697e+01 1.77152879e+00 9 -3.57204169e-01 -8.73938936e+00 3.75038373e+00 | -3.57204169e-01 -8.73938936e+00 3.75038373e+00 10 3.85578847e+00 1.08079909e+01 -9.52495164e+00 | 3.85578847e+00 1.08079909e+01 -9.52495164e+00 11 3.05349234e+00 -1.29574712e+01 4.00303912e+00 | 3.05349234e+00 -1.29574712e+01 4.00303912e+00 12 -6.55207664e+00 1.08888697e+01 1.77152879e+00 | -6.55207664e+00 1.08888697e+01 1.77152879e+00 13 -3.57204169e-01 -8.73938936e+00 3.75038373e+00 | -3.57204169e-01 -8.73938936e+00 3.75038373e+00 14 3.85578847e+00 1.08079909e+01 -9.52495164e+00 | 3.85578847e+00 1.08079909e+01 -9.52495164e+00 15 3.05349234e+00 -1.29574712e+01 4.00303912e+00 | 3.05349234e+00 -1.29574712e+01 4.00303912e+00 16 -6.55207664e+00 1.08888697e+01 1.77152879e+00 | -6.55207664e+00 1.08888697e+01 1.77152879e+00 17 -3.57204169e-01 -8.73938936e+00 3.75038373e+00 | -3.57204169e-01 -8.73938936e+00 3.75038373e+00 18 3.85578847e+00 1.08079909e+01 -9.52495164e+00 | 3.85578847e+00 1.08079909e+01 -9.52495164e+00 19 3.05349234e+00 -1.29574712e+01 4.00303912e+00 | 3.05349234e+00 -1.29574712e+01 4.00303912e+00 20 -6.55207664e+00 1.08888697e+01 1.77152879e+00 | -6.55207664e+00 1.08888697e+01 1.77152879e+00 21 -3.57204169e-01 -8.73938936e+00 3.75038373e+00 | -3.57204169e-01 -8.73938936e+00 3.75038373e+00 22 3.85578847e+00 1.08079909e+01 -9.52495164e+00 | 3.85578847e+00 1.08079909e+01 -9.52495164e+00 23 3.05349234e+00 -1.29574712e+01 4.00303912e+00 | 3.05349234e+00 -1.29574712e+01 4.00303912e+00 24 -6.55207664e+00 1.08888697e+01 1.77152879e+00 | -6.55207664e+00 1.08888697e+01 1.77152879e+00 25 -3.57204169e-01 -8.73938936e+00 3.75038373e+00 | -3.57204169e-01 -8.73938936e+00 3.75038373e+00 26 3.85578847e+00 1.08079909e+01 -9.52495164e+00 | 3.85578847e+00 1.08079909e+01 -9.52495164e+00 27 3.05349234e+00 -1.29574712e+01 4.00303912e+00 | 3.05349234e+00 -1.29574712e+01 4.00303912e+00 28 -6.55207664e+00 1.08888697e+01 1.77152879e+00 | -6.55207664e+00 1.08888697e+01 1.77152879e+00 29 -3.57204169e-01 -8.73938936e+00 3.75038373e+00 | -3.57204169e-01 -8.73938936e+00 3.75038373e+00 30 3.85578847e+00 1.08079909e+01 -9.52495164e+00 | 3.85578847e+00 1.08079909e+01 -9.52495164e+00 31 3.05349234e+00 -1.29574712e+01 4.00303912e+00 | 3.05349234e+00 -1.29574712e+01 4.00303912e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-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)) = -33.3310668074319 2^p V(r_1,...,r_N) = -33.33106680743187 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 7.67618560e+00 -1.43344332e+01 -2.07617184e+01 | 7.67618560e+00 -1.43344332e+01 -2.07617184e+01 1 -8.79912980e+00 1.27179572e+01 -2.53243153e+01 | -8.79912980e+00 1.27179572e+01 -2.53243153e+01 2 6.81432743e+00 -1.29763505e+01 2.47749752e+01 | 6.81432743e+00 -1.29763505e+01 2.47749752e+01 3 -5.69138324e+00 1.45928266e+01 2.13110584e+01 | -5.69138324e+00 1.45928266e+01 2.13110584e+01 4 7.67618560e+00 -1.43344332e+01 -2.07617184e+01 | 7.67618560e+00 -1.43344332e+01 -2.07617184e+01 5 -8.79912980e+00 1.27179572e+01 -2.53243153e+01 | -8.79912980e+00 1.27179572e+01 -2.53243153e+01 6 6.81432743e+00 -1.29763505e+01 2.47749752e+01 | 6.81432743e+00 -1.29763505e+01 2.47749752e+01 7 -5.69138324e+00 1.45928266e+01 2.13110584e+01 | -5.69138324e+00 1.45928266e+01 2.13110584e+01 8 7.67618560e+00 -1.43344332e+01 -2.07617184e+01 | 7.67618560e+00 -1.43344332e+01 -2.07617184e+01 9 -8.79912980e+00 1.27179572e+01 -2.53243153e+01 | -8.79912980e+00 1.27179572e+01 -2.53243153e+01 10 6.81432743e+00 -1.29763505e+01 2.47749752e+01 | 6.81432743e+00 -1.29763505e+01 2.47749752e+01 11 -5.69138324e+00 1.45928266e+01 2.13110584e+01 | -5.69138324e+00 1.45928266e+01 2.13110584e+01 12 7.67618560e+00 -1.43344332e+01 -2.07617184e+01 | 7.67618560e+00 -1.43344332e+01 -2.07617184e+01 13 -8.79912980e+00 1.27179572e+01 -2.53243153e+01 | -8.79912980e+00 1.27179572e+01 -2.53243153e+01 14 6.81432743e+00 -1.29763505e+01 2.47749752e+01 | 6.81432743e+00 -1.29763505e+01 2.47749752e+01 15 -5.69138324e+00 1.45928266e+01 2.13110584e+01 | -5.69138324e+00 1.45928266e+01 2.13110584e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-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)) = -72.26608700321256 2^p V(r_1,...,r_N) = -72.26608700321259 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 -6.70325254e+00 -1.60582831e+01 -1.02351699e+00 | -6.70325254e+00 -1.60582831e+01 -1.02351699e+00 1 1.96624030e+00 1.84384294e+01 -6.38561131e+00 | 1.96624030e+00 1.84384294e+01 -6.38561131e+00 2 7.57083077e+00 -2.00284906e+01 5.36976569e+00 | 7.57083077e+00 -2.00284906e+01 5.36976569e+00 3 -2.83381852e+00 1.76483443e+01 2.03936261e+00 | -2.83381852e+00 1.76483443e+01 2.03936261e+00 4 -6.70325254e+00 -1.60582831e+01 -1.02351699e+00 | -6.70325254e+00 -1.60582831e+01 -1.02351699e+00 5 1.96624030e+00 1.84384294e+01 -6.38561131e+00 | 1.96624030e+00 1.84384294e+01 -6.38561131e+00 6 7.57083077e+00 -2.00284906e+01 5.36976569e+00 | 7.57083077e+00 -2.00284906e+01 5.36976569e+00 7 -2.83381852e+00 1.76483443e+01 2.03936261e+00 | -2.83381852e+00 1.76483443e+01 2.03936261e+00 8 -6.70325254e+00 -1.60582831e+01 -1.02351699e+00 | -6.70325254e+00 -1.60582831e+01 -1.02351699e+00 9 1.96624030e+00 1.84384294e+01 -6.38561131e+00 | 1.96624030e+00 1.84384294e+01 -6.38561131e+00 10 7.57083077e+00 -2.00284906e+01 5.36976569e+00 | 7.57083077e+00 -2.00284906e+01 5.36976569e+00 11 -2.83381852e+00 1.76483443e+01 2.03936261e+00 | -2.83381852e+00 1.76483443e+01 2.03936261e+00 12 -6.70325254e+00 -1.60582831e+01 -1.02351699e+00 | -6.70325254e+00 -1.60582831e+01 -1.02351699e+00 13 1.96624030e+00 1.84384294e+01 -6.38561131e+00 | 1.96624030e+00 1.84384294e+01 -6.38561131e+00 14 7.57083077e+00 -2.00284906e+01 5.36976569e+00 | 7.57083077e+00 -2.00284906e+01 5.36976569e+00 15 -2.83381852e+00 1.76483443e+01 2.03936261e+00 | -2.83381852e+00 1.76483443e+01 2.03936261e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-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)) = -46.058434075425474 2^p V(r_1,...,r_N) = -46.05843407542548 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 -1.75171232e+00 -5.42263391e-01 -1.83771324e+00 | -1.75171232e+00 -5.42263391e-01 -1.83771324e+00 1 1.73502068e+00 -1.29607106e+00 -5.53008686e-01 | 1.73502068e+00 -1.29607106e+00 -5.53008686e-01 2 2.83942194e+00 -1.99246970e+00 -1.31103432e-01 | 2.83942194e+00 -1.99246970e+00 -1.31103432e-01 3 -2.82273030e+00 3.83080416e+00 2.52182536e+00 | -2.82273030e+00 3.83080416e+00 2.52182536e+00 4 -1.75171232e+00 -5.42263391e-01 -1.83771324e+00 | -1.75171232e+00 -5.42263391e-01 -1.83771324e+00 5 1.73502068e+00 -1.29607106e+00 -5.53008686e-01 | 1.73502068e+00 -1.29607106e+00 -5.53008686e-01 6 2.83942194e+00 -1.99246970e+00 -1.31103432e-01 | 2.83942194e+00 -1.99246970e+00 -1.31103432e-01 7 -2.82273030e+00 3.83080416e+00 2.52182536e+00 | -2.82273030e+00 3.83080416e+00 2.52182536e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-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)) = -28.321756396334667 2^p V(r_1,...,r_N) = -28.321756396334624 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 -2.46417923e+01 -1.09245291e+01 1.06189979e+01 | -2.46417923e+01 -1.09245291e+01 1.06189979e+01 1 2.74608247e+01 7.21474969e+00 7.36701813e+00 | 2.74608247e+01 7.21474969e+00 7.36701813e+00 2 2.70735574e+01 -1.34438932e+01 -8.75520544e+00 | 2.70735574e+01 -1.34438932e+01 -8.75520544e+00 3 -2.98925899e+01 1.71536727e+01 -9.23081060e+00 | -2.98925899e+01 1.71536727e+01 -9.23081060e+00 4 -2.46417923e+01 -1.09245291e+01 1.06189979e+01 | -2.46417923e+01 -1.09245291e+01 1.06189979e+01 5 2.74608247e+01 7.21474969e+00 7.36701813e+00 | 2.74608247e+01 7.21474969e+00 7.36701813e+00 6 2.70735574e+01 -1.34438932e+01 -8.75520544e+00 | 2.70735574e+01 -1.34438932e+01 -8.75520544e+00 7 -2.98925899e+01 1.71536727e+01 -9.23081060e+00 | -2.98925899e+01 1.71536727e+01 -9.23081060e+00 8 -2.46417923e+01 -1.09245291e+01 1.06189979e+01 | -2.46417923e+01 -1.09245291e+01 1.06189979e+01 9 2.74608247e+01 7.21474969e+00 7.36701813e+00 | 2.74608247e+01 7.21474969e+00 7.36701813e+00 10 2.70735574e+01 -1.34438932e+01 -8.75520544e+00 | 2.70735574e+01 -1.34438932e+01 -8.75520544e+00 11 -2.98925899e+01 1.71536727e+01 -9.23081060e+00 | -2.98925899e+01 1.71536727e+01 -9.23081060e+00 12 -2.46417923e+01 -1.09245291e+01 1.06189979e+01 | -2.46417923e+01 -1.09245291e+01 1.06189979e+01 13 2.74608247e+01 7.21474969e+00 7.36701813e+00 | 2.74608247e+01 7.21474969e+00 7.36701813e+00 14 2.70735574e+01 -1.34438932e+01 -8.75520544e+00 | 2.70735574e+01 -1.34438932e+01 -8.75520544e+00 15 -2.98925899e+01 1.71536727e+01 -9.23081060e+00 | -2.98925899e+01 1.71536727e+01 -9.23081060e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-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)) = -36.82209176991496 2^p V(r_1,...,r_N) = -36.82209176991497 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 -1.45842201e+01 -4.07711233e+00 -1.31668174e+01 | -1.45842201e+01 -4.07711233e+00 -1.31668174e+01 1 5.60124758e+00 5.48111769e+00 -7.80660358e+00 | 5.60124758e+00 5.48111769e+00 -7.80660358e+00 2 1.58587417e+01 -5.93451801e+00 1.57534131e+01 | 1.58587417e+01 -5.93451801e+00 1.57534131e+01 3 -6.87576923e+00 4.53051264e+00 5.22000788e+00 | -6.87576923e+00 4.53051264e+00 5.22000788e+00 4 -1.45842201e+01 -4.07711233e+00 -1.31668174e+01 | -1.45842201e+01 -4.07711233e+00 -1.31668174e+01 5 5.60124758e+00 5.48111769e+00 -7.80660358e+00 | 5.60124758e+00 5.48111769e+00 -7.80660358e+00 6 1.58587417e+01 -5.93451801e+00 1.57534131e+01 | 1.58587417e+01 -5.93451801e+00 1.57534131e+01 7 -6.87576923e+00 4.53051264e+00 5.22000788e+00 | -6.87576923e+00 4.53051264e+00 5.22000788e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-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)) = -45.566092198439165 2^p V(r_1,...,r_N) = -45.56609219843917 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 -4.65474998e-01 -4.65671934e+00 -1.73026200e+00 | -4.65474998e-01 -4.65671934e+00 -1.73026200e+00 1 2.54885931e+00 1.73792322e+00 -2.51900269e+00 | 2.54885931e+00 1.73792322e+00 -2.51900269e+00 2 1.86149428e+00 -2.62849899e+00 1.42978218e+00 | 1.86149428e+00 -2.62849899e+00 1.42978218e+00 3 -3.94487859e+00 5.54729511e+00 2.81948250e+00 | -3.94487859e+00 5.54729511e+00 2.81948250e+00 4 -4.65474998e-01 -4.65671934e+00 -1.73026200e+00 | -4.65474998e-01 -4.65671934e+00 -1.73026200e+00 5 2.54885931e+00 1.73792322e+00 -2.51900269e+00 | 2.54885931e+00 1.73792322e+00 -2.51900269e+00 6 1.86149428e+00 -2.62849899e+00 1.42978218e+00 | 1.86149428e+00 -2.62849899e+00 1.42978218e+00 7 -3.94487859e+00 5.54729511e+00 2.81948250e+00 | -3.94487859e+00 5.54729511e+00 2.81948250e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 1269.679303348794 2^p V(r_1,...,r_N) = 1269.6793033487895 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 -1.98691784e+02 -7.45662121e+01 1.17312083e+02 | -1.98691784e+02 -7.45662121e+01 1.17312083e+02 1 8.25653143e+01 9.00079515e+01 1.00659158e+01 | 8.25653143e+01 9.00079515e+01 1.00659158e+01 2 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 | 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 3 -2.16315010e+02 1.97830003e+02 2.78041791e+01 | -2.16315010e+02 1.97830003e+02 2.78041791e+01 4 -1.98691784e+02 -7.45662121e+01 1.17312083e+02 | -1.98691784e+02 -7.45662121e+01 1.17312083e+02 5 8.25653143e+01 9.00079515e+01 1.00659158e+01 | 8.25653143e+01 9.00079515e+01 1.00659158e+01 6 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 | 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 7 -2.16315010e+02 1.97830003e+02 2.78041791e+01 | -2.16315010e+02 1.97830003e+02 2.78041791e+01 8 -1.98691784e+02 -7.45662121e+01 1.17312083e+02 | -1.98691784e+02 -7.45662121e+01 1.17312083e+02 9 8.25653143e+01 9.00079515e+01 1.00659158e+01 | 8.25653143e+01 9.00079515e+01 1.00659158e+01 10 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 | 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 11 -2.16315010e+02 1.97830003e+02 2.78041791e+01 | -2.16315010e+02 1.97830003e+02 2.78041791e+01 12 -1.98691784e+02 -7.45662121e+01 1.17312083e+02 | -1.98691784e+02 -7.45662121e+01 1.17312083e+02 13 8.25653143e+01 9.00079515e+01 1.00659158e+01 | 8.25653143e+01 9.00079515e+01 1.00659158e+01 14 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 | 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 15 -2.16315010e+02 1.97830003e+02 2.78041791e+01 | -2.16315010e+02 1.97830003e+02 2.78041791e+01 16 -1.98691784e+02 -7.45662121e+01 1.17312083e+02 | -1.98691784e+02 -7.45662121e+01 1.17312083e+02 17 8.25653143e+01 9.00079515e+01 1.00659158e+01 | 8.25653143e+01 9.00079515e+01 1.00659158e+01 18 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 | 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 19 -2.16315010e+02 1.97830003e+02 2.78041791e+01 | -2.16315010e+02 1.97830003e+02 2.78041791e+01 20 -1.98691784e+02 -7.45662121e+01 1.17312083e+02 | -1.98691784e+02 -7.45662121e+01 1.17312083e+02 21 8.25653143e+01 9.00079515e+01 1.00659158e+01 | 8.25653143e+01 9.00079515e+01 1.00659158e+01 22 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 | 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 23 -2.16315010e+02 1.97830003e+02 2.78041791e+01 | -2.16315010e+02 1.97830003e+02 2.78041791e+01 24 -1.98691784e+02 -7.45662121e+01 1.17312083e+02 | -1.98691784e+02 -7.45662121e+01 1.17312083e+02 25 8.25653143e+01 9.00079515e+01 1.00659158e+01 | 8.25653143e+01 9.00079515e+01 1.00659158e+01 26 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 | 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 27 -2.16315010e+02 1.97830003e+02 2.78041791e+01 | -2.16315010e+02 1.97830003e+02 2.78041791e+01 28 -1.98691784e+02 -7.45662121e+01 1.17312083e+02 | -1.98691784e+02 -7.45662121e+01 1.17312083e+02 29 8.25653143e+01 9.00079515e+01 1.00659158e+01 | 8.25653143e+01 9.00079515e+01 1.00659158e+01 30 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 | 3.32441479e+02 -2.13271743e+02 -1.55182178e+02 31 -2.16315010e+02 1.97830003e+02 2.78041791e+01 | -2.16315010e+02 1.97830003e+02 2.78041791e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 532.7723824650866 2^p V(r_1,...,r_N) = 532.7723824650865 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 2.09980173e+02 -1.30944195e+02 -2.91576988e+02 | 2.09980173e+02 -1.30944195e+02 -2.91576988e+02 1 -1.21552583e+02 3.30144255e+01 -8.24930517e+01 | -1.21552583e+02 3.30144255e+01 -8.24930517e+01 2 -2.75541941e+02 -1.59727170e+02 1.69452225e+02 | -2.75541941e+02 -1.59727170e+02 1.69452225e+02 3 1.87114351e+02 2.57656940e+02 2.04617814e+02 | 1.87114351e+02 2.57656940e+02 2.04617814e+02 4 2.09980173e+02 -1.30944195e+02 -2.91576988e+02 | 2.09980173e+02 -1.30944195e+02 -2.91576988e+02 5 -1.21552583e+02 3.30144255e+01 -8.24930517e+01 | -1.21552583e+02 3.30144255e+01 -8.24930517e+01 6 -2.75541941e+02 -1.59727170e+02 1.69452225e+02 | -2.75541941e+02 -1.59727170e+02 1.69452225e+02 7 1.87114351e+02 2.57656940e+02 2.04617814e+02 | 1.87114351e+02 2.57656940e+02 2.04617814e+02 8 2.09980173e+02 -1.30944195e+02 -2.91576988e+02 | 2.09980173e+02 -1.30944195e+02 -2.91576988e+02 9 -1.21552583e+02 3.30144255e+01 -8.24930517e+01 | -1.21552583e+02 3.30144255e+01 -8.24930517e+01 10 -2.75541941e+02 -1.59727170e+02 1.69452225e+02 | -2.75541941e+02 -1.59727170e+02 1.69452225e+02 11 1.87114351e+02 2.57656940e+02 2.04617814e+02 | 1.87114351e+02 2.57656940e+02 2.04617814e+02 12 2.09980173e+02 -1.30944195e+02 -2.91576988e+02 | 2.09980173e+02 -1.30944195e+02 -2.91576988e+02 13 -1.21552583e+02 3.30144255e+01 -8.24930517e+01 | -1.21552583e+02 3.30144255e+01 -8.24930517e+01 14 -2.75541941e+02 -1.59727170e+02 1.69452225e+02 | -2.75541941e+02 -1.59727170e+02 1.69452225e+02 15 1.87114351e+02 2.57656940e+02 2.04617814e+02 | 1.87114351e+02 2.57656940e+02 2.04617814e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 197.30107400031065 2^p V(r_1,...,r_N) = 197.30107400030997 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 -2.69165857e+01 -7.87761670e+01 2.10905872e+01 | -2.69165857e+01 -7.87761670e+01 2.10905872e+01 1 1.10354423e+01 6.41714789e+01 -1.69293325e+01 | 1.10354423e+01 6.41714789e+01 -1.69293325e+01 2 5.32635182e+01 -9.50451757e+01 2.64658152e+01 | 5.32635182e+01 -9.50451757e+01 2.64658152e+01 3 -3.73823748e+01 1.09649864e+02 -3.06270698e+01 | -3.73823748e+01 1.09649864e+02 -3.06270698e+01 4 -2.69165857e+01 -7.87761670e+01 2.10905872e+01 | -2.69165857e+01 -7.87761670e+01 2.10905872e+01 5 1.10354423e+01 6.41714789e+01 -1.69293325e+01 | 1.10354423e+01 6.41714789e+01 -1.69293325e+01 6 5.32635182e+01 -9.50451757e+01 2.64658152e+01 | 5.32635182e+01 -9.50451757e+01 2.64658152e+01 7 -3.73823748e+01 1.09649864e+02 -3.06270698e+01 | -3.73823748e+01 1.09649864e+02 -3.06270698e+01 8 -2.69165857e+01 -7.87761670e+01 2.10905872e+01 | -2.69165857e+01 -7.87761670e+01 2.10905872e+01 9 1.10354423e+01 6.41714789e+01 -1.69293325e+01 | 1.10354423e+01 6.41714789e+01 -1.69293325e+01 10 5.32635182e+01 -9.50451757e+01 2.64658152e+01 | 5.32635182e+01 -9.50451757e+01 2.64658152e+01 11 -3.73823748e+01 1.09649864e+02 -3.06270698e+01 | -3.73823748e+01 1.09649864e+02 -3.06270698e+01 12 -2.69165857e+01 -7.87761670e+01 2.10905872e+01 | -2.69165857e+01 -7.87761670e+01 2.10905872e+01 13 1.10354423e+01 6.41714789e+01 -1.69293325e+01 | 1.10354423e+01 6.41714789e+01 -1.69293325e+01 14 5.32635182e+01 -9.50451757e+01 2.64658152e+01 | 5.32635182e+01 -9.50451757e+01 2.64658152e+01 15 -3.73823748e+01 1.09649864e+02 -3.06270698e+01 | -3.73823748e+01 1.09649864e+02 -3.06270698e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 151.40208220603438 2^p V(r_1,...,r_N) = 151.40208220603452 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 1.07038079e+02 -1.09447297e+02 -9.11925770e+01 | 1.07038079e+02 -1.09447297e+02 -9.11925770e+01 1 -1.01525373e+02 1.55768121e+02 -1.14343266e+02 | -1.01525373e+02 1.55768121e+02 -1.14343266e+02 2 -1.19858668e+02 -1.61210442e+02 1.09500443e+02 | -1.19858668e+02 -1.61210442e+02 1.09500443e+02 3 1.14345962e+02 1.14889618e+02 9.60353999e+01 | 1.14345962e+02 1.14889618e+02 9.60353999e+01 4 1.07038079e+02 -1.09447297e+02 -9.11925770e+01 | 1.07038079e+02 -1.09447297e+02 -9.11925770e+01 5 -1.01525373e+02 1.55768121e+02 -1.14343266e+02 | -1.01525373e+02 1.55768121e+02 -1.14343266e+02 6 -1.19858668e+02 -1.61210442e+02 1.09500443e+02 | -1.19858668e+02 -1.61210442e+02 1.09500443e+02 7 1.14345962e+02 1.14889618e+02 9.60353999e+01 | 1.14345962e+02 1.14889618e+02 9.60353999e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 1842.2927138055873 2^p V(r_1,...,r_N) = 1842.2927138055836 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 -1.39472892e+03 -2.52584735e+02 -1.37344997e+03 | -1.39472892e+03 -2.52584735e+02 -1.37344997e+03 1 4.82960114e+02 4.42861528e+02 -4.45764658e+02 | 4.82960114e+02 4.42861528e+02 -4.45764658e+02 2 1.27800795e+03 -3.55976852e+02 1.49612075e+03 | 1.27800795e+03 -3.55976852e+02 1.49612075e+03 3 -3.66239143e+02 1.65700059e+02 3.23093878e+02 | -3.66239143e+02 1.65700059e+02 3.23093878e+02 4 -1.39472892e+03 -2.52584735e+02 -1.37344997e+03 | -1.39472892e+03 -2.52584735e+02 -1.37344997e+03 5 4.82960114e+02 4.42861528e+02 -4.45764658e+02 | 4.82960114e+02 4.42861528e+02 -4.45764658e+02 6 1.27800795e+03 -3.55976852e+02 1.49612075e+03 | 1.27800795e+03 -3.55976852e+02 1.49612075e+03 7 -3.66239143e+02 1.65700059e+02 3.23093878e+02 | -3.66239143e+02 1.65700059e+02 3.23093878e+02 8 -1.39472892e+03 -2.52584735e+02 -1.37344997e+03 | -1.39472892e+03 -2.52584735e+02 -1.37344997e+03 9 4.82960114e+02 4.42861528e+02 -4.45764658e+02 | 4.82960114e+02 4.42861528e+02 -4.45764658e+02 10 1.27800795e+03 -3.55976852e+02 1.49612075e+03 | 1.27800795e+03 -3.55976852e+02 1.49612075e+03 11 -3.66239143e+02 1.65700059e+02 3.23093878e+02 | -3.66239143e+02 1.65700059e+02 3.23093878e+02 12 -1.39472892e+03 -2.52584735e+02 -1.37344997e+03 | -1.39472892e+03 -2.52584735e+02 -1.37344997e+03 13 4.82960114e+02 4.42861528e+02 -4.45764658e+02 | 4.82960114e+02 4.42861528e+02 -4.45764658e+02 14 1.27800795e+03 -3.55976852e+02 1.49612075e+03 | 1.27800795e+03 -3.55976852e+02 1.49612075e+03 15 -3.66239143e+02 1.65700059e+02 3.23093878e+02 | -3.66239143e+02 1.65700059e+02 3.23093878e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 148.4447405203036 2^p V(r_1,...,r_N) = 148.44474052030347 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 -8.34708520e+01 -8.58173463e+01 -1.04923377e+02 | -8.34708520e+01 -8.58173463e+01 -1.04923377e+02 1 5.56535867e+01 1.08076280e+02 -1.19955522e+02 | 5.56535867e+01 1.08076280e+02 -1.19955522e+02 2 1.75682436e+02 -1.71686371e+02 1.02816574e+02 | 1.75682436e+02 -1.71686371e+02 1.02816574e+02 3 -1.47865171e+02 1.49427438e+02 1.22062324e+02 | -1.47865171e+02 1.49427438e+02 1.22062324e+02 4 -8.34708520e+01 -8.58173463e+01 -1.04923377e+02 | -8.34708520e+01 -8.58173463e+01 -1.04923377e+02 5 5.56535867e+01 1.08076280e+02 -1.19955522e+02 | 5.56535867e+01 1.08076280e+02 -1.19955522e+02 6 1.75682436e+02 -1.71686371e+02 1.02816574e+02 | 1.75682436e+02 -1.71686371e+02 1.02816574e+02 7 -1.47865171e+02 1.49427438e+02 1.22062324e+02 | -1.47865171e+02 1.49427438e+02 1.22062324e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 294.93251906203 2^p V(r_1,...,r_N) = 294.93251906203 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 -2.59096210e+02 -1.49883539e+02 2.00314191e+02 | -2.59096210e+02 -1.49883539e+02 2.00314191e+02 1 1.33991048e+02 1.32471885e+02 4.97091106e+01 | 1.33991048e+02 1.32471885e+02 4.97091106e+01 2 3.38838851e+02 -2.92227100e+02 -1.90334316e+02 | 3.38838851e+02 -2.92227100e+02 -1.90334316e+02 3 -2.13733688e+02 3.09638754e+02 -5.96889854e+01 | -2.13733688e+02 3.09638754e+02 -5.96889854e+01 4 -2.59096210e+02 -1.49883539e+02 2.00314191e+02 | -2.59096210e+02 -1.49883539e+02 2.00314191e+02 5 1.33991048e+02 1.32471885e+02 4.97091106e+01 | 1.33991048e+02 1.32471885e+02 4.97091106e+01 6 3.38838851e+02 -2.92227100e+02 -1.90334316e+02 | 3.38838851e+02 -2.92227100e+02 -1.90334316e+02 7 -2.13733688e+02 3.09638754e+02 -5.96889854e+01 | -2.13733688e+02 3.09638754e+02 -5.96889854e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = TTT (Configuration in file "config-AlMnPd-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)) = 159.9300511079802 2^p V(r_1,...,r_N) = 159.93005110798168 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 1.54659546e+01 8.29553762e+00 9.34822983e+00 | 1.54659546e+01 8.29553762e+00 9.34822983e+00 1 -3.73333205e+01 -1.64129076e+01 4.25372428e+01 | -3.73333205e+01 -1.64129076e+01 4.25372428e+01 2 -1.45786761e+01 1.92940623e+01 -1.74537823e+01 | -1.45786761e+01 1.92940623e+01 -1.74537823e+01 3 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 | 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 4 1.54659546e+01 8.29553762e+00 9.34822983e+00 | 1.54659546e+01 8.29553762e+00 9.34822983e+00 5 -3.73333205e+01 -1.64129076e+01 4.25372428e+01 | -3.73333205e+01 -1.64129076e+01 4.25372428e+01 6 -1.45786761e+01 1.92940623e+01 -1.74537823e+01 | -1.45786761e+01 1.92940623e+01 -1.74537823e+01 7 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 | 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 8 1.54659546e+01 8.29553762e+00 9.34822983e+00 | 1.54659546e+01 8.29553762e+00 9.34822983e+00 9 -3.73333205e+01 -1.64129076e+01 4.25372428e+01 | -3.73333205e+01 -1.64129076e+01 4.25372428e+01 10 -1.45786761e+01 1.92940623e+01 -1.74537823e+01 | -1.45786761e+01 1.92940623e+01 -1.74537823e+01 11 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 | 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 12 1.54659546e+01 8.29553762e+00 9.34822983e+00 | 1.54659546e+01 8.29553762e+00 9.34822983e+00 13 -3.73333205e+01 -1.64129076e+01 4.25372428e+01 | -3.73333205e+01 -1.64129076e+01 4.25372428e+01 14 -1.45786761e+01 1.92940623e+01 -1.74537823e+01 | -1.45786761e+01 1.92940623e+01 -1.74537823e+01 15 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 | 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 16 1.54659546e+01 8.29553762e+00 9.34822983e+00 | 1.54659546e+01 8.29553762e+00 9.34822983e+00 17 -3.73333205e+01 -1.64129076e+01 4.25372428e+01 | -3.73333205e+01 -1.64129076e+01 4.25372428e+01 18 -1.45786761e+01 1.92940623e+01 -1.74537823e+01 | -1.45786761e+01 1.92940623e+01 -1.74537823e+01 19 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 | 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 20 1.54659546e+01 8.29553762e+00 9.34822983e+00 | 1.54659546e+01 8.29553762e+00 9.34822983e+00 21 -3.73333205e+01 -1.64129076e+01 4.25372428e+01 | -3.73333205e+01 -1.64129076e+01 4.25372428e+01 22 -1.45786761e+01 1.92940623e+01 -1.74537823e+01 | -1.45786761e+01 1.92940623e+01 -1.74537823e+01 23 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 | 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 24 1.54659546e+01 8.29553762e+00 9.34822983e+00 | 1.54659546e+01 8.29553762e+00 9.34822983e+00 25 -3.73333205e+01 -1.64129076e+01 4.25372428e+01 | -3.73333205e+01 -1.64129076e+01 4.25372428e+01 26 -1.45786761e+01 1.92940623e+01 -1.74537823e+01 | -1.45786761e+01 1.92940623e+01 -1.74537823e+01 27 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 | 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 28 1.54659546e+01 8.29553762e+00 9.34822983e+00 | 1.54659546e+01 8.29553762e+00 9.34822983e+00 29 -3.73333205e+01 -1.64129076e+01 4.25372428e+01 | -3.73333205e+01 -1.64129076e+01 4.25372428e+01 30 -1.45786761e+01 1.92940623e+01 -1.74537823e+01 | -1.45786761e+01 1.92940623e+01 -1.74537823e+01 31 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 | 3.64460421e+01 -1.11766923e+01 -3.44316904e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = TTF (Configuration in file "config-AlMnPd-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)) = 35.15651237120597 2^p V(r_1,...,r_N) = 35.15651237120611 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 1.04661518e+01 -7.61628745e+00 -2.99166339e+01 | 1.04661518e+01 -7.61628745e+00 -2.99166339e+01 1 -9.76036582e+00 3.17539158e+00 -2.54743705e+01 | -9.76036582e+00 3.17539158e+00 -2.54743705e+01 2 -3.18801296e+01 1.50288529e+01 2.68832704e+01 | -3.18801296e+01 1.50288529e+01 2.68832704e+01 3 3.11743436e+01 -1.05879570e+01 2.85077341e+01 | 3.11743436e+01 -1.05879570e+01 2.85077341e+01 4 1.04661518e+01 -7.61628745e+00 -2.99166339e+01 | 1.04661518e+01 -7.61628745e+00 -2.99166339e+01 5 -9.76036582e+00 3.17539158e+00 -2.54743705e+01 | -9.76036582e+00 3.17539158e+00 -2.54743705e+01 6 -3.18801296e+01 1.50288529e+01 2.68832704e+01 | -3.18801296e+01 1.50288529e+01 2.68832704e+01 7 3.11743436e+01 -1.05879570e+01 2.85077341e+01 | 3.11743436e+01 -1.05879570e+01 2.85077341e+01 8 1.04661518e+01 -7.61628745e+00 -2.99166339e+01 | 1.04661518e+01 -7.61628745e+00 -2.99166339e+01 9 -9.76036582e+00 3.17539158e+00 -2.54743705e+01 | -9.76036582e+00 3.17539158e+00 -2.54743705e+01 10 -3.18801296e+01 1.50288529e+01 2.68832704e+01 | -3.18801296e+01 1.50288529e+01 2.68832704e+01 11 3.11743436e+01 -1.05879570e+01 2.85077341e+01 | 3.11743436e+01 -1.05879570e+01 2.85077341e+01 12 1.04661518e+01 -7.61628745e+00 -2.99166339e+01 | 1.04661518e+01 -7.61628745e+00 -2.99166339e+01 13 -9.76036582e+00 3.17539158e+00 -2.54743705e+01 | -9.76036582e+00 3.17539158e+00 -2.54743705e+01 14 -3.18801296e+01 1.50288529e+01 2.68832704e+01 | -3.18801296e+01 1.50288529e+01 2.68832704e+01 15 3.11743436e+01 -1.05879570e+01 2.85077341e+01 | 3.11743436e+01 -1.05879570e+01 2.85077341e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = TFT (Configuration in file "config-AlMnPd-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)) = 21.398431716717347 2^p V(r_1,...,r_N) = 21.39843171671741 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 1.79833876e+01 -2.55059771e+01 -2.28701047e+01 | 1.79833876e+01 -2.55059771e+01 -2.28701047e+01 1 -9.17387627e+00 1.80114785e+01 -1.67011875e+01 | -9.17387627e+00 1.80114785e+01 -1.67011875e+01 2 -1.99777731e+01 -2.08002942e+01 1.58191601e+01 | -1.99777731e+01 -2.08002942e+01 1.58191601e+01 3 1.11682618e+01 2.82947928e+01 2.37521322e+01 | 1.11682618e+01 2.82947928e+01 2.37521322e+01 4 1.79833876e+01 -2.55059771e+01 -2.28701047e+01 | 1.79833876e+01 -2.55059771e+01 -2.28701047e+01 5 -9.17387627e+00 1.80114785e+01 -1.67011875e+01 | -9.17387627e+00 1.80114785e+01 -1.67011875e+01 6 -1.99777731e+01 -2.08002942e+01 1.58191601e+01 | -1.99777731e+01 -2.08002942e+01 1.58191601e+01 7 1.11682618e+01 2.82947928e+01 2.37521322e+01 | 1.11682618e+01 2.82947928e+01 2.37521322e+01 8 1.79833876e+01 -2.55059771e+01 -2.28701047e+01 | 1.79833876e+01 -2.55059771e+01 -2.28701047e+01 9 -9.17387627e+00 1.80114785e+01 -1.67011875e+01 | -9.17387627e+00 1.80114785e+01 -1.67011875e+01 10 -1.99777731e+01 -2.08002942e+01 1.58191601e+01 | -1.99777731e+01 -2.08002942e+01 1.58191601e+01 11 1.11682618e+01 2.82947928e+01 2.37521322e+01 | 1.11682618e+01 2.82947928e+01 2.37521322e+01 12 1.79833876e+01 -2.55059771e+01 -2.28701047e+01 | 1.79833876e+01 -2.55059771e+01 -2.28701047e+01 13 -9.17387627e+00 1.80114785e+01 -1.67011875e+01 | -9.17387627e+00 1.80114785e+01 -1.67011875e+01 14 -1.99777731e+01 -2.08002942e+01 1.58191601e+01 | -1.99777731e+01 -2.08002942e+01 1.58191601e+01 15 1.11682618e+01 2.82947928e+01 2.37521322e+01 | 1.11682618e+01 2.82947928e+01 2.37521322e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = TFF (Configuration in file "config-AlMnPd-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)) = 16.26058821371997 2^p V(r_1,...,r_N) = 16.260588213719966 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 -6.75668478e+00 -4.33907276e+01 -3.06375552e+01 | -6.75668478e+00 -4.33907276e+01 -3.06375552e+01 1 1.86929520e+01 1.37296738e+01 -2.71132410e+01 | 1.86929520e+01 1.37296738e+01 -2.71132410e+01 2 5.42324529e+00 -1.30277215e+01 9.53485182e+00 | 5.42324529e+00 -1.30277215e+01 9.53485182e+00 3 -1.73595125e+01 4.26887752e+01 4.82159444e+01 | -1.73595125e+01 4.26887752e+01 4.82159444e+01 4 -6.75668478e+00 -4.33907276e+01 -3.06375552e+01 | -6.75668478e+00 -4.33907276e+01 -3.06375552e+01 5 1.86929520e+01 1.37296738e+01 -2.71132410e+01 | 1.86929520e+01 1.37296738e+01 -2.71132410e+01 6 5.42324529e+00 -1.30277215e+01 9.53485182e+00 | 5.42324529e+00 -1.30277215e+01 9.53485182e+00 7 -1.73595125e+01 4.26887752e+01 4.82159444e+01 | -1.73595125e+01 4.26887752e+01 4.82159444e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = FTT (Configuration in file "config-AlMnPd-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)) = 12.080420324507768 2^p V(r_1,...,r_N) = 12.080420324507791 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 -2.48890646e+01 -1.21556506e+01 -1.11670234e+01 | -2.48890646e+01 -1.21556506e+01 -1.11670234e+01 1 2.61927598e+01 -6.08034251e+00 -6.27031279e+00 | 2.61927598e+01 -6.08034251e+00 -6.27031279e+00 2 2.03937722e+01 6.02275169e+00 9.65448858e+00 | 2.03937722e+01 6.02275169e+00 9.65448858e+00 3 -2.16974674e+01 1.22132414e+01 7.78284759e+00 | -2.16974674e+01 1.22132414e+01 7.78284759e+00 4 -2.48890646e+01 -1.21556506e+01 -1.11670234e+01 | -2.48890646e+01 -1.21556506e+01 -1.11670234e+01 5 2.61927598e+01 -6.08034251e+00 -6.27031279e+00 | 2.61927598e+01 -6.08034251e+00 -6.27031279e+00 6 2.03937722e+01 6.02275169e+00 9.65448858e+00 | 2.03937722e+01 6.02275169e+00 9.65448858e+00 7 -2.16974674e+01 1.22132414e+01 7.78284759e+00 | -2.16974674e+01 1.22132414e+01 7.78284759e+00 8 -2.48890646e+01 -1.21556506e+01 -1.11670234e+01 | -2.48890646e+01 -1.21556506e+01 -1.11670234e+01 9 2.61927598e+01 -6.08034251e+00 -6.27031279e+00 | 2.61927598e+01 -6.08034251e+00 -6.27031279e+00 10 2.03937722e+01 6.02275169e+00 9.65448858e+00 | 2.03937722e+01 6.02275169e+00 9.65448858e+00 11 -2.16974674e+01 1.22132414e+01 7.78284759e+00 | -2.16974674e+01 1.22132414e+01 7.78284759e+00 12 -2.48890646e+01 -1.21556506e+01 -1.11670234e+01 | -2.48890646e+01 -1.21556506e+01 -1.11670234e+01 13 2.61927598e+01 -6.08034251e+00 -6.27031279e+00 | 2.61927598e+01 -6.08034251e+00 -6.27031279e+00 14 2.03937722e+01 6.02275169e+00 9.65448858e+00 | 2.03937722e+01 6.02275169e+00 9.65448858e+00 15 -2.16974674e+01 1.22132414e+01 7.78284759e+00 | -2.16974674e+01 1.22132414e+01 7.78284759e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = FTF (Configuration in file "config-AlMnPd-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)) = 56.780137657639806 2^p V(r_1,...,r_N) = 56.780137657639834 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 -7.11087996e+01 -2.26969168e+01 -8.71107394e+01 | -7.11087996e+01 -2.26969168e+01 -8.71107394e+01 1 1.93061444e+01 1.10492758e+01 -1.71016988e+01 | 1.93061444e+01 1.10492758e+01 -1.71016988e+01 2 9.71316951e+01 -4.10588099e+01 6.83056955e+01 | 9.71316951e+01 -4.10588099e+01 6.83056955e+01 3 -4.53290399e+01 5.27064508e+01 3.59067428e+01 | -4.53290399e+01 5.27064508e+01 3.59067428e+01 4 -7.11087996e+01 -2.26969168e+01 -8.71107394e+01 | -7.11087996e+01 -2.26969168e+01 -8.71107394e+01 5 1.93061444e+01 1.10492758e+01 -1.71016988e+01 | 1.93061444e+01 1.10492758e+01 -1.71016988e+01 6 9.71316951e+01 -4.10588099e+01 6.83056955e+01 | 9.71316951e+01 -4.10588099e+01 6.83056955e+01 7 -4.53290399e+01 5.27064508e+01 3.59067428e+01 | -4.53290399e+01 5.27064508e+01 3.59067428e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = FFT (Configuration in file "config-AlMnPd-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)) = -12.87122698441432 2^p V(r_1,...,r_N) = -12.871226984414315 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 -1.37011239e+01 -6.11655255e+00 -2.87551210e+00 | -1.37011239e+01 -6.11655255e+00 -2.87551210e+00 1 7.64824844e+00 4.08409837e+00 -3.90712687e+00 | 7.64824844e+00 4.08409837e+00 -3.90712687e+00 2 1.37818402e+01 -5.87807594e+00 4.34378276e+00 | 1.37818402e+01 -5.87807594e+00 4.34378276e+00 3 -7.72896476e+00 7.91053011e+00 2.43885620e+00 | -7.72896476e+00 7.91053011e+00 2.43885620e+00 4 -1.37011239e+01 -6.11655255e+00 -2.87551210e+00 | -1.37011239e+01 -6.11655255e+00 -2.87551210e+00 5 7.64824844e+00 4.08409837e+00 -3.90712687e+00 | 7.64824844e+00 4.08409837e+00 -3.90712687e+00 6 1.37818402e+01 -5.87807594e+00 4.34378276e+00 | 1.37818402e+01 -5.87807594e+00 4.34378276e+00 7 -7.72896476e+00 7.91053011e+00 2.43885620e+00 | -7.72896476e+00 7.91053011e+00 2.43885620e+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.