!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 Supported species : Ni Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43.78096346918236 2^p V(r_1,...,r_N) = 43.78096346918325 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 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 | 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 1 -5.57798486e+01 3.53897075e+01 -2.38896578e+01 | -5.57798486e+01 3.53897075e+01 -2.38896578e+01 2 -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 | -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 3 2.79860815e+01 1.70774941e+01 4.09173130e+01 | 2.79860815e+01 1.70774941e+01 4.09173130e+01 4 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 | 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 5 -5.57798486e+01 3.53897075e+01 -2.38896578e+01 | -5.57798486e+01 3.53897075e+01 -2.38896578e+01 6 -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 | -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 7 2.79860815e+01 1.70774941e+01 4.09173130e+01 | 2.79860815e+01 1.70774941e+01 4.09173130e+01 8 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 | 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 9 -5.57798486e+01 3.53897075e+01 -2.38896578e+01 | -5.57798486e+01 3.53897075e+01 -2.38896578e+01 10 -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 | -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 11 2.79860815e+01 1.70774941e+01 4.09173130e+01 | 2.79860815e+01 1.70774941e+01 4.09173130e+01 12 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 | 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 13 -5.57798486e+01 3.53897075e+01 -2.38896578e+01 | -5.57798486e+01 3.53897075e+01 -2.38896578e+01 14 -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 | -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 15 2.79860815e+01 1.70774941e+01 4.09173130e+01 | 2.79860815e+01 1.70774941e+01 4.09173130e+01 16 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 | 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 17 -5.57798486e+01 3.53897075e+01 -2.38896578e+01 | -5.57798486e+01 3.53897075e+01 -2.38896578e+01 18 -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 | -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 19 2.79860815e+01 1.70774941e+01 4.09173130e+01 | 2.79860815e+01 1.70774941e+01 4.09173130e+01 20 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 | 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 21 -5.57798486e+01 3.53897075e+01 -2.38896578e+01 | -5.57798486e+01 3.53897075e+01 -2.38896578e+01 22 -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 | -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 23 2.79860815e+01 1.70774941e+01 4.09173130e+01 | 2.79860815e+01 1.70774941e+01 4.09173130e+01 24 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 | 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 25 -5.57798486e+01 3.53897075e+01 -2.38896578e+01 | -5.57798486e+01 3.53897075e+01 -2.38896578e+01 26 -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 | -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 27 2.79860815e+01 1.70774941e+01 4.09173130e+01 | 2.79860815e+01 1.70774941e+01 4.09173130e+01 28 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 | 3.27636655e+01 -4.24847468e+01 -1.08441259e+01 29 -5.57798486e+01 3.53897075e+01 -2.38896578e+01 | -5.57798486e+01 3.53897075e+01 -2.38896578e+01 30 -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 | -4.96989848e+00 -9.98245475e+00 -6.18352937e+00 31 2.79860815e+01 1.70774941e+01 4.09173130e+01 | 2.79860815e+01 1.70774941e+01 4.09173130e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.2324381552197408 2^p V(r_1,...,r_N) = -3.23243815521943 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 -2.30669747e+01 -1.09394011e+01 -3.82756691e+01 | -2.30669747e+01 -1.09394011e+01 -3.82756691e+01 1 1.04645040e+01 -6.97359239e-01 -1.51870493e+01 | 1.04645040e+01 -6.97359239e-01 -1.51870493e+01 2 3.74183085e+01 -1.61207662e+01 3.02910222e+01 | 3.74183085e+01 -1.61207662e+01 3.02910222e+01 3 -2.48158378e+01 2.77575266e+01 2.31716963e+01 | -2.48158378e+01 2.77575266e+01 2.31716963e+01 4 -2.30669747e+01 -1.09394011e+01 -3.82756691e+01 | -2.30669747e+01 -1.09394011e+01 -3.82756691e+01 5 1.04645040e+01 -6.97359239e-01 -1.51870493e+01 | 1.04645040e+01 -6.97359239e-01 -1.51870493e+01 6 3.74183085e+01 -1.61207662e+01 3.02910222e+01 | 3.74183085e+01 -1.61207662e+01 3.02910222e+01 7 -2.48158378e+01 2.77575266e+01 2.31716963e+01 | -2.48158378e+01 2.77575266e+01 2.31716963e+01 8 -2.30669747e+01 -1.09394011e+01 -3.82756691e+01 | -2.30669747e+01 -1.09394011e+01 -3.82756691e+01 9 1.04645040e+01 -6.97359239e-01 -1.51870493e+01 | 1.04645040e+01 -6.97359239e-01 -1.51870493e+01 10 3.74183085e+01 -1.61207662e+01 3.02910222e+01 | 3.74183085e+01 -1.61207662e+01 3.02910222e+01 11 -2.48158378e+01 2.77575266e+01 2.31716963e+01 | -2.48158378e+01 2.77575266e+01 2.31716963e+01 12 -2.30669747e+01 -1.09394011e+01 -3.82756691e+01 | -2.30669747e+01 -1.09394011e+01 -3.82756691e+01 13 1.04645040e+01 -6.97359239e-01 -1.51870493e+01 | 1.04645040e+01 -6.97359239e-01 -1.51870493e+01 14 3.74183085e+01 -1.61207662e+01 3.02910222e+01 | 3.74183085e+01 -1.61207662e+01 3.02910222e+01 15 -2.48158378e+01 2.77575266e+01 2.31716963e+01 | -2.48158378e+01 2.77575266e+01 2.31716963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37.51501687291144 2^p V(r_1,...,r_N) = 37.515016872911715 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 3.43038305e+01 -4.02423391e+01 -3.63513018e+01 | 3.43038305e+01 -4.02423391e+01 -3.63513018e+01 1 -3.71671729e+01 2.84063251e+01 -5.35455325e+00 | -3.71671729e+01 2.84063251e+01 -5.35455325e+00 2 -4.65771816e+01 -3.48702413e+01 1.72615830e+01 | -4.65771816e+01 -3.48702413e+01 1.72615830e+01 3 4.94405241e+01 4.67062553e+01 2.44442721e+01 | 4.94405241e+01 4.67062553e+01 2.44442721e+01 4 3.43038305e+01 -4.02423391e+01 -3.63513018e+01 | 3.43038305e+01 -4.02423391e+01 -3.63513018e+01 5 -3.71671729e+01 2.84063251e+01 -5.35455325e+00 | -3.71671729e+01 2.84063251e+01 -5.35455325e+00 6 -4.65771816e+01 -3.48702413e+01 1.72615830e+01 | -4.65771816e+01 -3.48702413e+01 1.72615830e+01 7 4.94405241e+01 4.67062553e+01 2.44442721e+01 | 4.94405241e+01 4.67062553e+01 2.44442721e+01 8 3.43038305e+01 -4.02423391e+01 -3.63513018e+01 | 3.43038305e+01 -4.02423391e+01 -3.63513018e+01 9 -3.71671729e+01 2.84063251e+01 -5.35455325e+00 | -3.71671729e+01 2.84063251e+01 -5.35455325e+00 10 -4.65771816e+01 -3.48702413e+01 1.72615830e+01 | -4.65771816e+01 -3.48702413e+01 1.72615830e+01 11 4.94405241e+01 4.67062553e+01 2.44442721e+01 | 4.94405241e+01 4.67062553e+01 2.44442721e+01 12 3.43038305e+01 -4.02423391e+01 -3.63513018e+01 | 3.43038305e+01 -4.02423391e+01 -3.63513018e+01 13 -3.71671729e+01 2.84063251e+01 -5.35455325e+00 | -3.71671729e+01 2.84063251e+01 -5.35455325e+00 14 -4.65771816e+01 -3.48702413e+01 1.72615830e+01 | -4.65771816e+01 -3.48702413e+01 1.72615830e+01 15 4.94405241e+01 4.67062553e+01 2.44442721e+01 | 4.94405241e+01 4.67062553e+01 2.44442721e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.301870843667705 2^p V(r_1,...,r_N) = 4.30187084366772 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 2.12327073e+01 -3.84651856e+01 -2.12085062e+01 | 2.12327073e+01 -3.84651856e+01 -2.12085062e+01 1 -3.05958134e+01 2.91629832e+01 -1.57864898e+01 | -3.05958134e+01 2.91629832e+01 -1.57864898e+01 2 -2.54717515e+01 -2.40023894e+01 1.46271425e+01 | -2.54717515e+01 -2.40023894e+01 1.46271425e+01 3 3.48348576e+01 3.33045918e+01 2.23678535e+01 | 3.48348576e+01 3.33045918e+01 2.23678535e+01 4 2.12327073e+01 -3.84651856e+01 -2.12085062e+01 | 2.12327073e+01 -3.84651856e+01 -2.12085062e+01 5 -3.05958134e+01 2.91629832e+01 -1.57864898e+01 | -3.05958134e+01 2.91629832e+01 -1.57864898e+01 6 -2.54717515e+01 -2.40023894e+01 1.46271425e+01 | -2.54717515e+01 -2.40023894e+01 1.46271425e+01 7 3.48348576e+01 3.33045918e+01 2.23678535e+01 | 3.48348576e+01 3.33045918e+01 2.23678535e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23.165153590025366 2^p V(r_1,...,r_N) = 23.165153590025607 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 -1.93713959e+01 -1.35445124e+01 -1.13330179e+01 | -1.93713959e+01 -1.35445124e+01 -1.13330179e+01 1 1.97285648e+01 -3.59362295e+01 2.71502514e+01 | 1.97285648e+01 -3.59362295e+01 2.71502514e+01 2 1.80294417e+01 4.02747992e+01 -4.06542999e+01 | 1.80294417e+01 4.02747992e+01 -4.06542999e+01 3 -1.83866106e+01 9.20594271e+00 2.48370664e+01 | -1.83866106e+01 9.20594271e+00 2.48370664e+01 4 -1.93713959e+01 -1.35445124e+01 -1.13330179e+01 | -1.93713959e+01 -1.35445124e+01 -1.13330179e+01 5 1.97285648e+01 -3.59362295e+01 2.71502514e+01 | 1.97285648e+01 -3.59362295e+01 2.71502514e+01 6 1.80294417e+01 4.02747992e+01 -4.06542999e+01 | 1.80294417e+01 4.02747992e+01 -4.06542999e+01 7 -1.83866106e+01 9.20594271e+00 2.48370664e+01 | -1.83866106e+01 9.20594271e+00 2.48370664e+01 8 -1.93713959e+01 -1.35445124e+01 -1.13330179e+01 | -1.93713959e+01 -1.35445124e+01 -1.13330179e+01 9 1.97285648e+01 -3.59362295e+01 2.71502514e+01 | 1.97285648e+01 -3.59362295e+01 2.71502514e+01 10 1.80294417e+01 4.02747992e+01 -4.06542999e+01 | 1.80294417e+01 4.02747992e+01 -4.06542999e+01 11 -1.83866106e+01 9.20594271e+00 2.48370664e+01 | -1.83866106e+01 9.20594271e+00 2.48370664e+01 12 -1.93713959e+01 -1.35445124e+01 -1.13330179e+01 | -1.93713959e+01 -1.35445124e+01 -1.13330179e+01 13 1.97285648e+01 -3.59362295e+01 2.71502514e+01 | 1.97285648e+01 -3.59362295e+01 2.71502514e+01 14 1.80294417e+01 4.02747992e+01 -4.06542999e+01 | 1.80294417e+01 4.02747992e+01 -4.06542999e+01 15 -1.83866106e+01 9.20594271e+00 2.48370664e+01 | -1.83866106e+01 9.20594271e+00 2.48370664e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.045583084751406 2^p V(r_1,...,r_N) = 16.04558308475142 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 -3.41096564e+01 8.82891380e+00 -3.00184296e+01 | -3.41096564e+01 8.82891380e+00 -3.00184296e+01 1 1.66941701e+01 -3.56986569e+01 -3.83226329e+01 | 1.66941701e+01 -3.56986569e+01 -3.83226329e+01 2 4.22412747e+01 4.53040069e+01 5.50359989e+01 | 4.22412747e+01 4.53040069e+01 5.50359989e+01 3 -2.48257884e+01 -1.84342639e+01 1.33050637e+01 | -2.48257884e+01 -1.84342639e+01 1.33050637e+01 4 -3.41096564e+01 8.82891380e+00 -3.00184296e+01 | -3.41096564e+01 8.82891380e+00 -3.00184296e+01 5 1.66941701e+01 -3.56986569e+01 -3.83226329e+01 | 1.66941701e+01 -3.56986569e+01 -3.83226329e+01 6 4.22412747e+01 4.53040069e+01 5.50359989e+01 | 4.22412747e+01 4.53040069e+01 5.50359989e+01 7 -2.48257884e+01 -1.84342639e+01 1.33050637e+01 | -2.48257884e+01 -1.84342639e+01 1.33050637e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54.543807468218496 2^p V(r_1,...,r_N) = 54.54380746821849 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 -5.24929221e+01 -2.92768673e+01 4.40760103e+01 | -5.24929221e+01 -2.92768673e+01 4.40760103e+01 1 4.58984542e+01 3.50991028e+01 -3.70560983e+01 | 4.58984542e+01 3.50991028e+01 -3.70560983e+01 2 7.90649397e+01 -5.27678910e+01 -1.82996404e+01 | 7.90649397e+01 -5.27678910e+01 -1.82996404e+01 3 -7.24704718e+01 4.69456555e+01 1.12797284e+01 | -7.24704718e+01 4.69456555e+01 1.12797284e+01 4 -5.24929221e+01 -2.92768673e+01 4.40760103e+01 | -5.24929221e+01 -2.92768673e+01 4.40760103e+01 5 4.58984542e+01 3.50991028e+01 -3.70560983e+01 | 4.58984542e+01 3.50991028e+01 -3.70560983e+01 6 7.90649397e+01 -5.27678910e+01 -1.82996404e+01 | 7.90649397e+01 -5.27678910e+01 -1.82996404e+01 7 -7.24704718e+01 4.69456555e+01 1.12797284e+01 | -7.24704718e+01 4.69456555e+01 1.12797284e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 2553.8601746667705 2^p V(r_1,...,r_N) = 2553.8601746667705 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 -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 | -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 1 1.21935011e+01 1.55584296e+01 -5.69979892e+01 | 1.21935011e+01 1.55584296e+01 -5.69979892e+01 2 1.47072691e+01 -1.53575956e+01 5.13806993e+01 | 1.47072691e+01 -1.53575956e+01 5.13806993e+01 3 -7.57317967e+00 4.59690580e+01 7.00367732e+01 | -7.57317967e+00 4.59690580e+01 7.00367732e+01 4 -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 | -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 5 1.21935011e+01 1.55584296e+01 -5.69979892e+01 | 1.21935011e+01 1.55584296e+01 -5.69979892e+01 6 1.47072691e+01 -1.53575956e+01 5.13806993e+01 | 1.47072691e+01 -1.53575956e+01 5.13806993e+01 7 -7.57317967e+00 4.59690580e+01 7.00367732e+01 | -7.57317967e+00 4.59690580e+01 7.00367732e+01 8 -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 | -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 9 1.21935011e+01 1.55584296e+01 -5.69979892e+01 | 1.21935011e+01 1.55584296e+01 -5.69979892e+01 10 1.47072691e+01 -1.53575956e+01 5.13806993e+01 | 1.47072691e+01 -1.53575956e+01 5.13806993e+01 11 -7.57317967e+00 4.59690580e+01 7.00367732e+01 | -7.57317967e+00 4.59690580e+01 7.00367732e+01 12 -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 | -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 13 1.21935011e+01 1.55584296e+01 -5.69979892e+01 | 1.21935011e+01 1.55584296e+01 -5.69979892e+01 14 1.47072691e+01 -1.53575956e+01 5.13806993e+01 | 1.47072691e+01 -1.53575956e+01 5.13806993e+01 15 -7.57317967e+00 4.59690580e+01 7.00367732e+01 | -7.57317967e+00 4.59690580e+01 7.00367732e+01 16 -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 | -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 17 1.21935011e+01 1.55584296e+01 -5.69979892e+01 | 1.21935011e+01 1.55584296e+01 -5.69979892e+01 18 1.47072691e+01 -1.53575956e+01 5.13806993e+01 | 1.47072691e+01 -1.53575956e+01 5.13806993e+01 19 -7.57317967e+00 4.59690580e+01 7.00367732e+01 | -7.57317967e+00 4.59690580e+01 7.00367732e+01 20 -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 | -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 21 1.21935011e+01 1.55584296e+01 -5.69979892e+01 | 1.21935011e+01 1.55584296e+01 -5.69979892e+01 22 1.47072691e+01 -1.53575956e+01 5.13806993e+01 | 1.47072691e+01 -1.53575956e+01 5.13806993e+01 23 -7.57317967e+00 4.59690580e+01 7.00367732e+01 | -7.57317967e+00 4.59690580e+01 7.00367732e+01 24 -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 | -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 25 1.21935011e+01 1.55584296e+01 -5.69979892e+01 | 1.21935011e+01 1.55584296e+01 -5.69979892e+01 26 1.47072691e+01 -1.53575956e+01 5.13806993e+01 | 1.47072691e+01 -1.53575956e+01 5.13806993e+01 27 -7.57317967e+00 4.59690580e+01 7.00367732e+01 | -7.57317967e+00 4.59690580e+01 7.00367732e+01 28 -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 | -1.93275906e+01 -4.61698919e+01 -6.44194833e+01 29 1.21935011e+01 1.55584296e+01 -5.69979892e+01 | 1.21935011e+01 1.55584296e+01 -5.69979892e+01 30 1.47072691e+01 -1.53575956e+01 5.13806993e+01 | 1.47072691e+01 -1.53575956e+01 5.13806993e+01 31 -7.57317967e+00 4.59690580e+01 7.00367732e+01 | -7.57317967e+00 4.59690580e+01 7.00367732e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 421.55230025807623 2^p V(r_1,...,r_N) = 421.55230025807606 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 -3.09116239e+01 -3.56780981e+01 -9.19840104e+01 | -3.09116239e+01 -3.56780981e+01 -9.19840104e+01 1 1.81457299e+01 2.95136734e+01 -7.17795382e+01 | 1.81457299e+01 2.95136734e+01 -7.17795382e+01 2 7.38791117e+01 -6.66898867e+01 8.81053683e+01 | 7.38791117e+01 -6.66898867e+01 8.81053683e+01 3 -6.11132177e+01 7.28543114e+01 7.56581803e+01 | -6.11132177e+01 7.28543114e+01 7.56581803e+01 4 -3.09116239e+01 -3.56780981e+01 -9.19840104e+01 | -3.09116239e+01 -3.56780981e+01 -9.19840104e+01 5 1.81457299e+01 2.95136734e+01 -7.17795382e+01 | 1.81457299e+01 2.95136734e+01 -7.17795382e+01 6 7.38791117e+01 -6.66898867e+01 8.81053683e+01 | 7.38791117e+01 -6.66898867e+01 8.81053683e+01 7 -6.11132177e+01 7.28543114e+01 7.56581803e+01 | -6.11132177e+01 7.28543114e+01 7.56581803e+01 8 -3.09116239e+01 -3.56780981e+01 -9.19840104e+01 | -3.09116239e+01 -3.56780981e+01 -9.19840104e+01 9 1.81457299e+01 2.95136734e+01 -7.17795382e+01 | 1.81457299e+01 2.95136734e+01 -7.17795382e+01 10 7.38791117e+01 -6.66898867e+01 8.81053683e+01 | 7.38791117e+01 -6.66898867e+01 8.81053683e+01 11 -6.11132177e+01 7.28543114e+01 7.56581803e+01 | -6.11132177e+01 7.28543114e+01 7.56581803e+01 12 -3.09116239e+01 -3.56780981e+01 -9.19840104e+01 | -3.09116239e+01 -3.56780981e+01 -9.19840104e+01 13 1.81457299e+01 2.95136734e+01 -7.17795382e+01 | 1.81457299e+01 2.95136734e+01 -7.17795382e+01 14 7.38791117e+01 -6.66898867e+01 8.81053683e+01 | 7.38791117e+01 -6.66898867e+01 8.81053683e+01 15 -6.11132177e+01 7.28543114e+01 7.56581803e+01 | -6.11132177e+01 7.28543114e+01 7.56581803e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 418.09584756732716 2^p V(r_1,...,r_N) = 418.09584756732636 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 -3.57526810e+01 -8.03529555e+01 -5.11059146e+01 | -3.57526810e+01 -8.03529555e+01 -5.11059146e+01 1 -8.75841583e+00 7.29227898e+01 -3.66159806e+00 | -8.75841583e+00 7.29227898e+01 -3.66159806e+00 2 6.32318436e+01 -8.55185500e+01 4.16077321e+01 | 6.32318436e+01 -8.55185500e+01 4.16077321e+01 3 -1.87207467e+01 9.29487157e+01 1.31597805e+01 | -1.87207467e+01 9.29487157e+01 1.31597805e+01 4 -3.57526810e+01 -8.03529555e+01 -5.11059146e+01 | -3.57526810e+01 -8.03529555e+01 -5.11059146e+01 5 -8.75841583e+00 7.29227898e+01 -3.66159806e+00 | -8.75841583e+00 7.29227898e+01 -3.66159806e+00 6 6.32318436e+01 -8.55185500e+01 4.16077321e+01 | 6.32318436e+01 -8.55185500e+01 4.16077321e+01 7 -1.87207467e+01 9.29487157e+01 1.31597805e+01 | -1.87207467e+01 9.29487157e+01 1.31597805e+01 8 -3.57526810e+01 -8.03529555e+01 -5.11059146e+01 | -3.57526810e+01 -8.03529555e+01 -5.11059146e+01 9 -8.75841583e+00 7.29227898e+01 -3.66159806e+00 | -8.75841583e+00 7.29227898e+01 -3.66159806e+00 10 6.32318436e+01 -8.55185500e+01 4.16077321e+01 | 6.32318436e+01 -8.55185500e+01 4.16077321e+01 11 -1.87207467e+01 9.29487157e+01 1.31597805e+01 | -1.87207467e+01 9.29487157e+01 1.31597805e+01 12 -3.57526810e+01 -8.03529555e+01 -5.11059146e+01 | -3.57526810e+01 -8.03529555e+01 -5.11059146e+01 13 -8.75841583e+00 7.29227898e+01 -3.66159806e+00 | -8.75841583e+00 7.29227898e+01 -3.66159806e+00 14 6.32318436e+01 -8.55185500e+01 4.16077321e+01 | 6.32318436e+01 -8.55185500e+01 4.16077321e+01 15 -1.87207467e+01 9.29487157e+01 1.31597805e+01 | -1.87207467e+01 9.29487157e+01 1.31597805e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 97.14533377045001 2^p V(r_1,...,r_N) = 97.14533377045002 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 1.54831540e+01 -5.26246843e+01 -4.27070023e+01 | 1.54831540e+01 -5.26246843e+01 -4.27070023e+01 1 -2.77044735e+01 4.88251638e+01 -4.36902706e+01 | -2.77044735e+01 4.88251638e+01 -4.36902706e+01 2 -3.11747255e+01 -5.87772194e+01 3.81894632e+01 | -3.11747255e+01 -5.87772194e+01 3.81894632e+01 3 4.33960450e+01 6.25767400e+01 4.82078097e+01 | 4.33960450e+01 6.25767400e+01 4.82078097e+01 4 1.54831540e+01 -5.26246843e+01 -4.27070023e+01 | 1.54831540e+01 -5.26246843e+01 -4.27070023e+01 5 -2.77044735e+01 4.88251638e+01 -4.36902706e+01 | -2.77044735e+01 4.88251638e+01 -4.36902706e+01 6 -3.11747255e+01 -5.87772194e+01 3.81894632e+01 | -3.11747255e+01 -5.87772194e+01 3.81894632e+01 7 4.33960450e+01 6.25767400e+01 4.82078097e+01 | 4.33960450e+01 6.25767400e+01 4.82078097e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 430.89167147241386 2^p V(r_1,...,r_N) = 430.89167147241386 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 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 1 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 2 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 3 -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 4 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 5 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 6 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 7 -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 8 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 9 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 10 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 11 -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 12 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 13 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 14 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 15 -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989496e+01 -3.58263844e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 78.40159083875666 2^p V(r_1,...,r_N) = 78.40159083875658 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 -3.33065303e+01 7.43603017e+00 -5.40511071e+01 | -3.33065303e+01 7.43603017e+00 -5.40511071e+01 1 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 | 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 2 3.48108998e+01 1.17475903e+01 4.74381965e+01 | 3.48108998e+01 1.17475903e+01 4.74381965e+01 3 -5.46448690e+01 -9.19223028e+00 3.82342525e+01 | -5.46448690e+01 -9.19223028e+00 3.82342525e+01 4 -3.33065303e+01 7.43603017e+00 -5.40511071e+01 | -3.33065303e+01 7.43603017e+00 -5.40511071e+01 5 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 | 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 6 3.48108998e+01 1.17475903e+01 4.74381965e+01 | 3.48108998e+01 1.17475903e+01 4.74381965e+01 7 -5.46448690e+01 -9.19223028e+00 3.82342525e+01 | -5.46448690e+01 -9.19223028e+00 3.82342525e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 105.2112362313102 2^p V(r_1,...,r_N) = 105.21123623131015 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 -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 | -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 1 3.42673122e+01 4.91059960e+01 -9.44553970e+00 | 3.42673122e+01 4.91059960e+01 -9.44553970e+00 2 7.16310931e+01 -4.51213796e+01 1.69862404e+01 | 7.16310931e+01 -4.51213796e+01 1.69862404e+01 3 -6.53609348e+01 5.65439874e+01 2.09167960e+01 | -6.53609348e+01 5.65439874e+01 2.09167960e+01 4 -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 | -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 5 3.42673122e+01 4.91059960e+01 -9.44553970e+00 | 3.42673122e+01 4.91059960e+01 -9.44553970e+00 6 7.16310931e+01 -4.51213796e+01 1.69862404e+01 | 7.16310931e+01 -4.51213796e+01 1.69862404e+01 7 -6.53609348e+01 5.65439874e+01 2.09167960e+01 | -6.53609348e+01 5.65439874e+01 2.09167960e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = TTT (Configuration in file "config-NiZr-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)) = 2063.7109170082913 2^p V(r_1,...,r_N) = 2063.7109170083118 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 -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 | -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 1 5.78114569e+01 2.23313503e+01 -2.99051951e+01 | 5.78114569e+01 2.23313503e+01 -2.99051951e+01 2 1.15017292e+01 5.51013611e+00 1.40849767e+01 | 1.15017292e+01 5.51013611e+00 1.40849767e+01 3 -3.29671995e+01 1.92413793e+01 4.46484514e+01 | -3.29671995e+01 1.92413793e+01 4.46484514e+01 4 -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 | -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 5 5.78114569e+01 2.23313503e+01 -2.99051951e+01 | 5.78114569e+01 2.23313503e+01 -2.99051951e+01 6 1.15017292e+01 5.51013611e+00 1.40849767e+01 | 1.15017292e+01 5.51013611e+00 1.40849767e+01 7 -3.29671995e+01 1.92413793e+01 4.46484514e+01 | -3.29671995e+01 1.92413793e+01 4.46484514e+01 8 -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 | -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 9 5.78114569e+01 2.23313503e+01 -2.99051951e+01 | 5.78114569e+01 2.23313503e+01 -2.99051951e+01 10 1.15017292e+01 5.51013611e+00 1.40849767e+01 | 1.15017292e+01 5.51013611e+00 1.40849767e+01 11 -3.29671995e+01 1.92413793e+01 4.46484514e+01 | -3.29671995e+01 1.92413793e+01 4.46484514e+01 12 -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 | -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 13 5.78114569e+01 2.23313503e+01 -2.99051951e+01 | 5.78114569e+01 2.23313503e+01 -2.99051951e+01 14 1.15017292e+01 5.51013611e+00 1.40849767e+01 | 1.15017292e+01 5.51013611e+00 1.40849767e+01 15 -3.29671995e+01 1.92413793e+01 4.46484514e+01 | -3.29671995e+01 1.92413793e+01 4.46484514e+01 16 -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 | -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 17 5.78114569e+01 2.23313503e+01 -2.99051951e+01 | 5.78114569e+01 2.23313503e+01 -2.99051951e+01 18 1.15017292e+01 5.51013611e+00 1.40849767e+01 | 1.15017292e+01 5.51013611e+00 1.40849767e+01 19 -3.29671995e+01 1.92413793e+01 4.46484514e+01 | -3.29671995e+01 1.92413793e+01 4.46484514e+01 20 -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 | -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 21 5.78114569e+01 2.23313503e+01 -2.99051951e+01 | 5.78114569e+01 2.23313503e+01 -2.99051951e+01 22 1.15017292e+01 5.51013611e+00 1.40849767e+01 | 1.15017292e+01 5.51013611e+00 1.40849767e+01 23 -3.29671995e+01 1.92413793e+01 4.46484514e+01 | -3.29671995e+01 1.92413793e+01 4.46484514e+01 24 -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 | -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 25 5.78114569e+01 2.23313503e+01 -2.99051951e+01 | 5.78114569e+01 2.23313503e+01 -2.99051951e+01 26 1.15017292e+01 5.51013611e+00 1.40849767e+01 | 1.15017292e+01 5.51013611e+00 1.40849767e+01 27 -3.29671995e+01 1.92413793e+01 4.46484514e+01 | -3.29671995e+01 1.92413793e+01 4.46484514e+01 28 -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 | -3.63459865e+01 -4.70828657e+01 -2.88282329e+01 29 5.78114569e+01 2.23313503e+01 -2.99051951e+01 | 5.78114569e+01 2.23313503e+01 -2.99051951e+01 30 1.15017292e+01 5.51013611e+00 1.40849767e+01 | 1.15017292e+01 5.51013611e+00 1.40849767e+01 31 -3.29671995e+01 1.92413793e+01 4.46484514e+01 | -3.29671995e+01 1.92413793e+01 4.46484514e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = TTF (Configuration in file "config-NiZr-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)) = 107.02506097103786 2^p V(r_1,...,r_N) = 107.02506097103763 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 2.92338911e+01 2.74590427e+01 -3.22814226e+01 | 2.92338911e+01 2.74590427e+01 -3.22814226e+01 1 -6.04297182e+01 -2.01653626e+01 -5.28248947e+01 | -6.04297182e+01 -2.01653626e+01 -5.28248947e+01 2 -1.56557728e+01 -8.45496398e+00 3.52362240e+01 | -1.56557728e+01 -8.45496398e+00 3.52362240e+01 3 4.68515999e+01 1.16128388e+00 4.98700933e+01 | 4.68515999e+01 1.16128388e+00 4.98700933e+01 4 2.92338911e+01 2.74590427e+01 -3.22814226e+01 | 2.92338911e+01 2.74590427e+01 -3.22814226e+01 5 -6.04297182e+01 -2.01653626e+01 -5.28248947e+01 | -6.04297182e+01 -2.01653626e+01 -5.28248947e+01 6 -1.56557728e+01 -8.45496398e+00 3.52362240e+01 | -1.56557728e+01 -8.45496398e+00 3.52362240e+01 7 4.68515999e+01 1.16128388e+00 4.98700933e+01 | 4.68515999e+01 1.16128388e+00 4.98700933e+01 8 2.92338911e+01 2.74590427e+01 -3.22814226e+01 | 2.92338911e+01 2.74590427e+01 -3.22814226e+01 9 -6.04297182e+01 -2.01653626e+01 -5.28248947e+01 | -6.04297182e+01 -2.01653626e+01 -5.28248947e+01 10 -1.56557728e+01 -8.45496398e+00 3.52362240e+01 | -1.56557728e+01 -8.45496398e+00 3.52362240e+01 11 4.68515999e+01 1.16128388e+00 4.98700933e+01 | 4.68515999e+01 1.16128388e+00 4.98700933e+01 12 2.92338911e+01 2.74590427e+01 -3.22814226e+01 | 2.92338911e+01 2.74590427e+01 -3.22814226e+01 13 -6.04297182e+01 -2.01653626e+01 -5.28248947e+01 | -6.04297182e+01 -2.01653626e+01 -5.28248947e+01 14 -1.56557728e+01 -8.45496398e+00 3.52362240e+01 | -1.56557728e+01 -8.45496398e+00 3.52362240e+01 15 4.68515999e+01 1.16128388e+00 4.98700933e+01 | 4.68515999e+01 1.16128388e+00 4.98700933e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = TFT (Configuration in file "config-NiZr-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)) = 121.40276179109628 2^p V(r_1,...,r_N) = 121.40276179109652 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 1.81698744e+01 -3.51059413e+01 -3.22380647e+01 | 1.81698744e+01 -3.51059413e+01 -3.22380647e+01 1 5.25685122e+00 4.72618667e+01 -1.78256500e+01 | 5.25685122e+00 4.72618667e+01 -1.78256500e+01 2 -1.10892993e+01 -5.89003625e+01 3.30618809e+01 | -1.10892993e+01 -5.89003625e+01 3.30618809e+01 3 -1.23374263e+01 4.67444370e+01 1.70018339e+01 | -1.23374263e+01 4.67444370e+01 1.70018339e+01 4 1.81698744e+01 -3.51059413e+01 -3.22380647e+01 | 1.81698744e+01 -3.51059413e+01 -3.22380647e+01 5 5.25685122e+00 4.72618667e+01 -1.78256500e+01 | 5.25685122e+00 4.72618667e+01 -1.78256500e+01 6 -1.10892993e+01 -5.89003625e+01 3.30618809e+01 | -1.10892993e+01 -5.89003625e+01 3.30618809e+01 7 -1.23374263e+01 4.67444370e+01 1.70018339e+01 | -1.23374263e+01 4.67444370e+01 1.70018339e+01 8 1.81698744e+01 -3.51059413e+01 -3.22380647e+01 | 1.81698744e+01 -3.51059413e+01 -3.22380647e+01 9 5.25685122e+00 4.72618667e+01 -1.78256500e+01 | 5.25685122e+00 4.72618667e+01 -1.78256500e+01 10 -1.10892993e+01 -5.89003625e+01 3.30618809e+01 | -1.10892993e+01 -5.89003625e+01 3.30618809e+01 11 -1.23374263e+01 4.67444370e+01 1.70018339e+01 | -1.23374263e+01 4.67444370e+01 1.70018339e+01 12 1.81698744e+01 -3.51059413e+01 -3.22380647e+01 | 1.81698744e+01 -3.51059413e+01 -3.22380647e+01 13 5.25685122e+00 4.72618667e+01 -1.78256500e+01 | 5.25685122e+00 4.72618667e+01 -1.78256500e+01 14 -1.10892993e+01 -5.89003625e+01 3.30618809e+01 | -1.10892993e+01 -5.89003625e+01 3.30618809e+01 15 -1.23374263e+01 4.67444370e+01 1.70018339e+01 | -1.23374263e+01 4.67444370e+01 1.70018339e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = TFF (Configuration in file "config-NiZr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.82799753032794 2^p V(r_1,...,r_N) = -12.827997530328005 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.41813462e+00 -1.09407374e+01 -1.44798459e+01 | 9.41813462e+00 -1.09407374e+01 -1.44798459e+01 1 -7.11137585e+00 2.63482877e+01 -1.35534749e+01 | -7.11137585e+00 2.63482877e+01 -1.35534749e+01 2 -2.71173454e+00 -1.90188530e+01 2.28399133e+01 | -2.71173454e+00 -1.90188530e+01 2.28399133e+01 3 4.04975762e-01 3.61130256e+00 5.19340745e+00 | 4.04975762e-01 3.61130256e+00 5.19340745e+00 4 9.41813462e+00 -1.09407374e+01 -1.44798459e+01 | 9.41813462e+00 -1.09407374e+01 -1.44798459e+01 5 -7.11137585e+00 2.63482877e+01 -1.35534749e+01 | -7.11137585e+00 2.63482877e+01 -1.35534749e+01 6 -2.71173454e+00 -1.90188530e+01 2.28399133e+01 | -2.71173454e+00 -1.90188530e+01 2.28399133e+01 7 4.04975762e-01 3.61130256e+00 5.19340745e+00 | 4.04975762e-01 3.61130256e+00 5.19340745e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = FTT (Configuration in file "config-NiZr-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)) = 302.21963963529595 2^p V(r_1,...,r_N) = 302.21963963529544 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 -7.58552472e+01 -4.68213881e+01 -8.64410240e+00 | -7.58552472e+01 -4.68213881e+01 -8.64410240e+00 1 8.95874405e+01 8.92954708e+01 -7.04578704e+01 | 8.95874405e+01 8.92954708e+01 -7.04578704e+01 2 8.47731487e+01 -7.42426888e+01 5.52165910e+01 | 8.47731487e+01 -7.42426888e+01 5.52165910e+01 3 -9.85053419e+01 3.17686061e+01 2.38853819e+01 | -9.85053419e+01 3.17686061e+01 2.38853819e+01 4 -7.58552472e+01 -4.68213881e+01 -8.64410240e+00 | -7.58552472e+01 -4.68213881e+01 -8.64410240e+00 5 8.95874405e+01 8.92954708e+01 -7.04578704e+01 | 8.95874405e+01 8.92954708e+01 -7.04578704e+01 6 8.47731487e+01 -7.42426888e+01 5.52165910e+01 | 8.47731487e+01 -7.42426888e+01 5.52165910e+01 7 -9.85053419e+01 3.17686061e+01 2.38853819e+01 | -9.85053419e+01 3.17686061e+01 2.38853819e+01 8 -7.58552472e+01 -4.68213881e+01 -8.64410240e+00 | -7.58552472e+01 -4.68213881e+01 -8.64410240e+00 9 8.95874405e+01 8.92954708e+01 -7.04578704e+01 | 8.95874405e+01 8.92954708e+01 -7.04578704e+01 10 8.47731487e+01 -7.42426888e+01 5.52165910e+01 | 8.47731487e+01 -7.42426888e+01 5.52165910e+01 11 -9.85053419e+01 3.17686061e+01 2.38853819e+01 | -9.85053419e+01 3.17686061e+01 2.38853819e+01 12 -7.58552472e+01 -4.68213881e+01 -8.64410240e+00 | -7.58552472e+01 -4.68213881e+01 -8.64410240e+00 13 8.95874405e+01 8.92954708e+01 -7.04578704e+01 | 8.95874405e+01 8.92954708e+01 -7.04578704e+01 14 8.47731487e+01 -7.42426888e+01 5.52165910e+01 | 8.47731487e+01 -7.42426888e+01 5.52165910e+01 15 -9.85053419e+01 3.17686061e+01 2.38853819e+01 | -9.85053419e+01 3.17686061e+01 2.38853819e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = FTF (Configuration in file "config-NiZr-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)) = 47.55984570085045 2^p V(r_1,...,r_N) = 47.55984570085049 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 -4.84013489e+01 -2.16283577e+01 -2.37430424e+01 | -4.84013489e+01 -2.16283577e+01 -2.37430424e+01 1 4.19780566e+01 2.39878144e+01 -1.67659501e+01 | 4.19780566e+01 2.39878144e+01 -1.67659501e+01 2 6.48414929e+01 -4.74628482e+01 1.96127894e+01 | 6.48414929e+01 -4.74628482e+01 1.96127894e+01 3 -5.84182006e+01 4.51033914e+01 2.08962031e+01 | -5.84182006e+01 4.51033914e+01 2.08962031e+01 4 -4.84013489e+01 -2.16283577e+01 -2.37430424e+01 | -4.84013489e+01 -2.16283577e+01 -2.37430424e+01 5 4.19780566e+01 2.39878144e+01 -1.67659501e+01 | 4.19780566e+01 2.39878144e+01 -1.67659501e+01 6 6.48414929e+01 -4.74628482e+01 1.96127894e+01 | 6.48414929e+01 -4.74628482e+01 1.96127894e+01 7 -5.84182006e+01 4.51033914e+01 2.08962031e+01 | -5.84182006e+01 4.51033914e+01 2.08962031e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = FFT (Configuration in file "config-NiZr-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)) = 37.179435419167376 2^p V(r_1,...,r_N) = 37.17943541916739 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 -4.01984192e+01 -5.32303661e+01 -5.89457165e+01 | -4.01984192e+01 -5.32303661e+01 -5.89457165e+01 1 2.10351781e+01 2.55683091e+01 -1.24857500e+01 | 2.10351781e+01 2.55683091e+01 -1.24857500e+01 2 6.89738474e+01 -3.85348985e+01 3.64528886e+01 | 6.89738474e+01 -3.85348985e+01 3.64528886e+01 3 -4.98106063e+01 6.61969556e+01 3.49785780e+01 | -4.98106063e+01 6.61969556e+01 3.49785780e+01 4 -4.01984192e+01 -5.32303661e+01 -5.89457165e+01 | -4.01984192e+01 -5.32303661e+01 -5.89457165e+01 5 2.10351781e+01 2.55683091e+01 -1.24857500e+01 | 2.10351781e+01 2.55683091e+01 -1.24857500e+01 6 6.89738474e+01 -3.85348985e+01 3.64528886e+01 | 6.89738474e+01 -3.85348985e+01 3.64528886e+01 7 -4.98106063e+01 6.61969556e+01 3.49785780e+01 | -4.98106063e+01 6.61969556e+01 3.49785780e+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.