!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_CaCd__MO_145183423516_002 Supported species : Ca Cd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTT (Configuration in file "config-Ca-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)) = 813.785322564 2^p V(r_1,...,r_N) = 813.785322564 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 -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 | -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 1 -1.12935333e+01 2.43692761e+02 -4.15696748e+01 | -1.12935333e+01 2.43692761e+02 -4.15696748e+01 2 2.12702793e+02 -1.51900094e+02 3.31030571e+01 | 2.12702793e+02 -1.51900094e+02 3.31030571e+01 3 -7.69311762e+01 1.82667084e+01 1.45654359e+02 | -7.69311762e+01 1.82667085e+01 1.45654359e+02 4 -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 | -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 5 -1.12935333e+01 2.43692761e+02 -4.15696748e+01 | -1.12935333e+01 2.43692761e+02 -4.15696748e+01 6 2.12702793e+02 -1.51900094e+02 3.31030571e+01 | 2.12702793e+02 -1.51900094e+02 3.31030571e+01 7 -7.69311762e+01 1.82667084e+01 1.45654359e+02 | -7.69311762e+01 1.82667085e+01 1.45654359e+02 8 -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 | -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 9 -1.12935333e+01 2.43692761e+02 -4.15696748e+01 | -1.12935333e+01 2.43692761e+02 -4.15696748e+01 10 2.12702793e+02 -1.51900094e+02 3.31030571e+01 | 2.12702793e+02 -1.51900094e+02 3.31030571e+01 11 -7.69311762e+01 1.82667085e+01 1.45654359e+02 | -7.69311762e+01 1.82667085e+01 1.45654359e+02 12 -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 | -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 13 -1.12935333e+01 2.43692761e+02 -4.15696748e+01 | -1.12935333e+01 2.43692761e+02 -4.15696748e+01 14 2.12702793e+02 -1.51900094e+02 3.31030571e+01 | 2.12702793e+02 -1.51900094e+02 3.31030571e+01 15 -7.69311762e+01 1.82667085e+01 1.45654359e+02 | -7.69311762e+01 1.82667085e+01 1.45654359e+02 16 -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 | -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 17 -1.12935333e+01 2.43692761e+02 -4.15696748e+01 | -1.12935333e+01 2.43692761e+02 -4.15696748e+01 18 2.12702793e+02 -1.51900094e+02 3.31030571e+01 | 2.12702793e+02 -1.51900094e+02 3.31030571e+01 19 -7.69311762e+01 1.82667084e+01 1.45654359e+02 | -7.69311762e+01 1.82667085e+01 1.45654359e+02 20 -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 | -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 21 -1.12935333e+01 2.43692761e+02 -4.15696748e+01 | -1.12935333e+01 2.43692761e+02 -4.15696748e+01 22 2.12702793e+02 -1.51900094e+02 3.31030571e+01 | 2.12702793e+02 -1.51900094e+02 3.31030571e+01 23 -7.69311762e+01 1.82667084e+01 1.45654359e+02 | -7.69311762e+01 1.82667085e+01 1.45654359e+02 24 -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 | -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 25 -1.12935333e+01 2.43692761e+02 -4.15696748e+01 | -1.12935333e+01 2.43692761e+02 -4.15696748e+01 26 2.12702793e+02 -1.51900094e+02 3.31030571e+01 | 2.12702793e+02 -1.51900094e+02 3.31030571e+01 27 -7.69311762e+01 1.82667085e+01 1.45654359e+02 | -7.69311762e+01 1.82667085e+01 1.45654359e+02 28 -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 | -1.24478084e+02 -1.10059376e+02 -1.37187741e+02 29 -1.12935333e+01 2.43692761e+02 -4.15696748e+01 | -1.12935333e+01 2.43692761e+02 -4.15696748e+01 30 2.12702793e+02 -1.51900094e+02 3.31030571e+01 | 2.12702793e+02 -1.51900094e+02 3.31030571e+01 31 -7.69311762e+01 1.82667085e+01 1.45654359e+02 | -7.69311762e+01 1.82667085e+01 1.45654359e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTF (Configuration in file "config-Ca-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)) = 477.538194276 2^p V(r_1,...,r_N) = 477.538194276 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 2.24209311e+02 -1.62883563e+02 -9.66237948e+02 | 2.24209311e+02 -1.62883563e+02 -9.66237948e+02 1 -5.54852137e+01 2.84023019e+02 -1.25858455e+03 | -5.54852137e+01 2.84023019e+02 -1.25858455e+03 2 -1.01171023e+02 -3.35293757e+02 1.20544404e+03 | -1.01171023e+02 -3.35293757e+02 1.20544404e+03 3 -6.75530743e+01 2.14154301e+02 1.01937846e+03 | -6.75530743e+01 2.14154301e+02 1.01937846e+03 4 2.24209311e+02 -1.62883563e+02 -9.66237948e+02 | 2.24209311e+02 -1.62883563e+02 -9.66237948e+02 5 -5.54852137e+01 2.84023019e+02 -1.25858455e+03 | -5.54852137e+01 2.84023019e+02 -1.25858455e+03 6 -1.01171023e+02 -3.35293757e+02 1.20544404e+03 | -1.01171023e+02 -3.35293757e+02 1.20544404e+03 7 -6.75530743e+01 2.14154301e+02 1.01937846e+03 | -6.75530743e+01 2.14154301e+02 1.01937846e+03 8 2.24209311e+02 -1.62883563e+02 -9.66237948e+02 | 2.24209311e+02 -1.62883563e+02 -9.66237948e+02 9 -5.54852137e+01 2.84023019e+02 -1.25858455e+03 | -5.54852137e+01 2.84023019e+02 -1.25858455e+03 10 -1.01171023e+02 -3.35293757e+02 1.20544404e+03 | -1.01171023e+02 -3.35293757e+02 1.20544404e+03 11 -6.75530743e+01 2.14154301e+02 1.01937846e+03 | -6.75530743e+01 2.14154301e+02 1.01937846e+03 12 2.24209311e+02 -1.62883563e+02 -9.66237948e+02 | 2.24209311e+02 -1.62883563e+02 -9.66237948e+02 13 -5.54852137e+01 2.84023019e+02 -1.25858455e+03 | -5.54852137e+01 2.84023019e+02 -1.25858455e+03 14 -1.01171023e+02 -3.35293757e+02 1.20544404e+03 | -1.01171023e+02 -3.35293757e+02 1.20544404e+03 15 -6.75530743e+01 2.14154301e+02 1.01937846e+03 | -6.75530743e+01 2.14154301e+02 1.01937846e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFT (Configuration in file "config-Ca-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)) = 414.102230166 2^p V(r_1,...,r_N) = 414.102230166 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 -3.81641830e+02 -1.23400862e+03 4.99794854e+00 | -3.81641830e+02 -1.23400862e+03 4.99794854e+00 1 3.77957920e+02 1.17716395e+03 -6.58611999e+01 | 3.77957920e+02 1.17716395e+03 -6.58611999e+01 2 4.43342868e+02 -1.27834177e+03 -5.28181372e-01 | 4.43342868e+02 -1.27834177e+03 -5.28181372e-01 3 -4.39658959e+02 1.33518643e+03 6.13914327e+01 | -4.39658959e+02 1.33518643e+03 6.13914327e+01 4 -3.81641830e+02 -1.23400862e+03 4.99794854e+00 | -3.81641830e+02 -1.23400862e+03 4.99794854e+00 5 3.77957920e+02 1.17716395e+03 -6.58611999e+01 | 3.77957920e+02 1.17716395e+03 -6.58611999e+01 6 4.43342868e+02 -1.27834177e+03 -5.28181372e-01 | 4.43342868e+02 -1.27834177e+03 -5.28181372e-01 7 -4.39658959e+02 1.33518643e+03 6.13914327e+01 | -4.39658959e+02 1.33518643e+03 6.13914327e+01 8 -3.81641830e+02 -1.23400862e+03 4.99794855e+00 | -3.81641830e+02 -1.23400862e+03 4.99794854e+00 9 3.77957920e+02 1.17716395e+03 -6.58611999e+01 | 3.77957920e+02 1.17716395e+03 -6.58611999e+01 10 4.43342868e+02 -1.27834177e+03 -5.28181372e-01 | 4.43342868e+02 -1.27834177e+03 -5.28181372e-01 11 -4.39658959e+02 1.33518643e+03 6.13914327e+01 | -4.39658959e+02 1.33518643e+03 6.13914327e+01 12 -3.81641830e+02 -1.23400862e+03 4.99794855e+00 | -3.81641830e+02 -1.23400862e+03 4.99794854e+00 13 3.77957920e+02 1.17716395e+03 -6.58611999e+01 | 3.77957920e+02 1.17716395e+03 -6.58611999e+01 14 4.43342868e+02 -1.27834177e+03 -5.28181372e-01 | 4.43342868e+02 -1.27834177e+03 -5.28181372e-01 15 -4.39658959e+02 1.33518643e+03 6.13914327e+01 | -4.39658959e+02 1.33518643e+03 6.13914327e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFF (Configuration in file "config-Ca-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)) = 131.420674508 2^p V(r_1,...,r_N) = 131.420674508 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 -2.56673937e+02 -9.12440096e+02 -7.29436680e+02 | -2.56673937e+02 -9.12440096e+02 -7.29436680e+02 1 2.06398119e+02 7.92930950e+02 -8.27266906e+02 | 2.06398119e+02 7.92930950e+02 -8.27266906e+02 2 2.37208753e+02 -7.91380804e+02 7.87087043e+02 | 2.37208753e+02 -7.91380804e+02 7.87087043e+02 3 -1.86932936e+02 9.10889951e+02 7.69616544e+02 | -1.86932936e+02 9.10889951e+02 7.69616544e+02 4 -2.56673937e+02 -9.12440096e+02 -7.29436680e+02 | -2.56673937e+02 -9.12440096e+02 -7.29436680e+02 5 2.06398119e+02 7.92930950e+02 -8.27266906e+02 | 2.06398119e+02 7.92930950e+02 -8.27266906e+02 6 2.37208753e+02 -7.91380804e+02 7.87087043e+02 | 2.37208753e+02 -7.91380804e+02 7.87087043e+02 7 -1.86932936e+02 9.10889951e+02 7.69616544e+02 | -1.86932936e+02 9.10889951e+02 7.69616544e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTT (Configuration in file "config-Ca-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)) = 343.870910467 2^p V(r_1,...,r_N) = 343.870910467 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 -9.81167789e+02 -2.78982432e+02 -4.11433475e+02 | -9.81167789e+02 -2.78982432e+02 -4.11433475e+02 1 1.00216380e+03 4.47425539e+02 -1.65346322e+02 | 1.00216380e+03 4.47425539e+02 -1.65346322e+02 2 7.78917492e+02 -4.67559208e+02 1.18095781e+02 | 7.78917492e+02 -4.67559208e+02 1.18095781e+02 3 -7.99913506e+02 2.99116101e+02 4.58684016e+02 | -7.99913506e+02 2.99116101e+02 4.58684016e+02 4 -9.81167789e+02 -2.78982432e+02 -4.11433475e+02 | -9.81167789e+02 -2.78982432e+02 -4.11433475e+02 5 1.00216380e+03 4.47425539e+02 -1.65346322e+02 | 1.00216380e+03 4.47425539e+02 -1.65346322e+02 6 7.78917492e+02 -4.67559208e+02 1.18095781e+02 | 7.78917492e+02 -4.67559208e+02 1.18095781e+02 7 -7.99913506e+02 2.99116101e+02 4.58684016e+02 | -7.99913506e+02 2.99116101e+02 4.58684016e+02 8 -9.81167789e+02 -2.78982432e+02 -4.11433475e+02 | -9.81167789e+02 -2.78982432e+02 -4.11433475e+02 9 1.00216380e+03 4.47425539e+02 -1.65346322e+02 | 1.00216380e+03 4.47425539e+02 -1.65346322e+02 10 7.78917492e+02 -4.67559208e+02 1.18095781e+02 | 7.78917492e+02 -4.67559208e+02 1.18095781e+02 11 -7.99913506e+02 2.99116101e+02 4.58684016e+02 | -7.99913506e+02 2.99116101e+02 4.58684016e+02 12 -9.81167789e+02 -2.78982432e+02 -4.11433475e+02 | -9.81167789e+02 -2.78982432e+02 -4.11433475e+02 13 1.00216380e+03 4.47425539e+02 -1.65346322e+02 | 1.00216380e+03 4.47425539e+02 -1.65346322e+02 14 7.78917492e+02 -4.67559208e+02 1.18095781e+02 | 7.78917492e+02 -4.67559208e+02 1.18095781e+02 15 -7.99913506e+02 2.99116101e+02 4.58684016e+02 | -7.99913506e+02 2.99116101e+02 4.58684016e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTF (Configuration in file "config-Ca-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)) = 143.693614654 2^p V(r_1,...,r_N) = 143.693614654 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 -1.14412746e+03 -7.44815061e+01 -8.35182284e+02 | -1.14412746e+03 -7.44815061e+01 -8.35182284e+02 1 8.91145014e+02 5.63369927e+01 -9.43198480e+02 | 8.91145014e+02 5.63369927e+01 -9.43198480e+02 2 1.09764181e+03 -2.42076309e+02 6.75757018e+02 | 1.09764181e+03 -2.42076309e+02 6.75757018e+02 3 -8.44659364e+02 2.60220822e+02 1.10262375e+03 | -8.44659364e+02 2.60220822e+02 1.10262375e+03 4 -1.14412746e+03 -7.44815061e+01 -8.35182284e+02 | -1.14412746e+03 -7.44815061e+01 -8.35182284e+02 5 8.91145014e+02 5.63369927e+01 -9.43198480e+02 | 8.91145014e+02 5.63369927e+01 -9.43198480e+02 6 1.09764181e+03 -2.42076309e+02 6.75757018e+02 | 1.09764181e+03 -2.42076309e+02 6.75757018e+02 7 -8.44659364e+02 2.60220822e+02 1.10262375e+03 | -8.44659364e+02 2.60220822e+02 1.10262375e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FFT (Configuration in file "config-Ca-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)) = 119.338634151 2^p V(r_1,...,r_N) = 119.338634151 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 -6.98948189e+02 -8.13293351e+02 7.31421030e+01 | -6.98948189e+02 -8.13293351e+02 7.31421030e+01 1 6.37782783e+02 6.39161699e+02 3.12537694e+02 | 6.37782783e+02 6.39161699e+02 3.12537694e+02 2 7.73334888e+02 -8.92623507e+02 -1.53656206e+02 | 7.73334888e+02 -8.92623507e+02 -1.53656206e+02 3 -7.12169482e+02 1.06675516e+03 -2.32023591e+02 | -7.12169482e+02 1.06675516e+03 -2.32023591e+02 4 -6.98948189e+02 -8.13293351e+02 7.31421030e+01 | -6.98948189e+02 -8.13293351e+02 7.31421030e+01 5 6.37782783e+02 6.39161699e+02 3.12537694e+02 | 6.37782783e+02 6.39161699e+02 3.12537694e+02 6 7.73334888e+02 -8.92623507e+02 -1.53656206e+02 | 7.73334888e+02 -8.92623507e+02 -1.53656206e+02 7 -7.12169482e+02 1.06675516e+03 -2.32023591e+02 | -7.12169482e+02 1.06675516e+03 -2.32023591e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-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)) = 1613.1519512 2^p V(r_1,...,r_N) = 1613.1519512 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 -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 | -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 1 1.02741039e+02 1.57776588e+02 -2.05191023e+01 | 1.02741039e+02 1.57776588e+02 -2.05191023e+01 2 2.19957354e+02 -1.40723718e+02 2.27088922e+02 | 2.19957354e+02 -1.40723718e+02 2.27088922e+02 3 -1.23083847e+02 2.34634795e+01 8.19727739e+00 | -1.23083847e+02 2.34634795e+01 8.19727739e+00 4 -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 | -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 5 1.02741039e+02 1.57776588e+02 -2.05191023e+01 | 1.02741039e+02 1.57776588e+02 -2.05191023e+01 6 2.19957354e+02 -1.40723718e+02 2.27088922e+02 | 2.19957354e+02 -1.40723718e+02 2.27088922e+02 7 -1.23083847e+02 2.34634795e+01 8.19727739e+00 | -1.23083847e+02 2.34634795e+01 8.19727739e+00 8 -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 | -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 9 1.02741039e+02 1.57776588e+02 -2.05191023e+01 | 1.02741039e+02 1.57776588e+02 -2.05191023e+01 10 2.19957354e+02 -1.40723718e+02 2.27088922e+02 | 2.19957354e+02 -1.40723718e+02 2.27088922e+02 11 -1.23083847e+02 2.34634795e+01 8.19727739e+00 | -1.23083847e+02 2.34634795e+01 8.19727739e+00 12 -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 | -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 13 1.02741039e+02 1.57776588e+02 -2.05191023e+01 | 1.02741039e+02 1.57776588e+02 -2.05191023e+01 14 2.19957354e+02 -1.40723718e+02 2.27088922e+02 | 2.19957354e+02 -1.40723718e+02 2.27088922e+02 15 -1.23083847e+02 2.34634795e+01 8.19727739e+00 | -1.23083847e+02 2.34634795e+01 8.19727739e+00 16 -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 | -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 17 1.02741039e+02 1.57776588e+02 -2.05191023e+01 | 1.02741039e+02 1.57776588e+02 -2.05191023e+01 18 2.19957354e+02 -1.40723718e+02 2.27088922e+02 | 2.19957354e+02 -1.40723718e+02 2.27088922e+02 19 -1.23083847e+02 2.34634795e+01 8.19727739e+00 | -1.23083847e+02 2.34634795e+01 8.19727739e+00 20 -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 | -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 21 1.02741039e+02 1.57776588e+02 -2.05191023e+01 | 1.02741039e+02 1.57776588e+02 -2.05191023e+01 22 2.19957354e+02 -1.40723718e+02 2.27088922e+02 | 2.19957354e+02 -1.40723718e+02 2.27088922e+02 23 -1.23083847e+02 2.34634795e+01 8.19727739e+00 | -1.23083847e+02 2.34634795e+01 8.19727739e+00 24 -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 | -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 25 1.02741039e+02 1.57776588e+02 -2.05191023e+01 | 1.02741039e+02 1.57776588e+02 -2.05191023e+01 26 2.19957354e+02 -1.40723718e+02 2.27088922e+02 | 2.19957354e+02 -1.40723718e+02 2.27088922e+02 27 -1.23083847e+02 2.34634795e+01 8.19727739e+00 | -1.23083847e+02 2.34634795e+01 8.19727739e+00 28 -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 | -1.99614546e+02 -4.05163497e+01 -2.14767097e+02 29 1.02741039e+02 1.57776588e+02 -2.05191023e+01 | 1.02741039e+02 1.57776588e+02 -2.05191023e+01 30 2.19957354e+02 -1.40723718e+02 2.27088922e+02 | 2.19957354e+02 -1.40723718e+02 2.27088922e+02 31 -1.23083847e+02 2.34634795e+01 8.19727739e+00 | -1.23083847e+02 2.34634795e+01 8.19727739e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-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)) = 313.617857614 2^p V(r_1,...,r_N) = 313.617857614 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 -5.65883510e+01 -9.58943545e+01 -1.68535881e+02 | -5.65883510e+01 -9.58943545e+01 -1.68535881e+02 1 6.58371594e+01 8.59108217e+01 -1.73245104e+02 | 6.58371594e+01 8.59108217e+01 -1.73245104e+02 2 1.47355254e+02 -1.06872123e+02 1.66138232e+02 | 1.47355254e+02 -1.06872123e+02 1.66138232e+02 3 -1.56604063e+02 1.16855656e+02 1.75642753e+02 | -1.56604063e+02 1.16855656e+02 1.75642753e+02 4 -5.65883510e+01 -9.58943545e+01 -1.68535881e+02 | -5.65883510e+01 -9.58943545e+01 -1.68535881e+02 5 6.58371594e+01 8.59108217e+01 -1.73245104e+02 | 6.58371594e+01 8.59108217e+01 -1.73245104e+02 6 1.47355254e+02 -1.06872123e+02 1.66138232e+02 | 1.47355254e+02 -1.06872123e+02 1.66138232e+02 7 -1.56604063e+02 1.16855656e+02 1.75642753e+02 | -1.56604063e+02 1.16855656e+02 1.75642753e+02 8 -5.65883510e+01 -9.58943545e+01 -1.68535881e+02 | -5.65883510e+01 -9.58943545e+01 -1.68535881e+02 9 6.58371594e+01 8.59108217e+01 -1.73245104e+02 | 6.58371594e+01 8.59108217e+01 -1.73245104e+02 10 1.47355254e+02 -1.06872123e+02 1.66138232e+02 | 1.47355254e+02 -1.06872123e+02 1.66138232e+02 11 -1.56604063e+02 1.16855656e+02 1.75642753e+02 | -1.56604063e+02 1.16855656e+02 1.75642753e+02 12 -5.65883510e+01 -9.58943545e+01 -1.68535881e+02 | -5.65883510e+01 -9.58943545e+01 -1.68535881e+02 13 6.58371594e+01 8.59108217e+01 -1.73245104e+02 | 6.58371594e+01 8.59108217e+01 -1.73245104e+02 14 1.47355254e+02 -1.06872123e+02 1.66138232e+02 | 1.47355254e+02 -1.06872123e+02 1.66138232e+02 15 -1.56604063e+02 1.16855656e+02 1.75642753e+02 | -1.56604063e+02 1.16855656e+02 1.75642753e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-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)) = 237.420372012 2^p V(r_1,...,r_N) = 237.420372012 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 -1.36250863e+02 -7.07521595e+01 -4.38394933e+01 | -1.36250863e+02 -7.07521595e+01 -4.38394933e+01 1 1.16114733e+01 1.05454375e+02 -1.28926240e+02 | 1.16114733e+01 1.05454375e+02 -1.28926240e+02 2 1.20417396e+02 -8.33795273e+01 4.02979624e+01 | 1.20417396e+02 -8.33795273e+01 4.02979624e+01 3 4.22199351e+00 4.86773115e+01 1.32467771e+02 | 4.22199351e+00 4.86773115e+01 1.32467771e+02 4 -1.36250863e+02 -7.07521595e+01 -4.38394933e+01 | -1.36250863e+02 -7.07521595e+01 -4.38394933e+01 5 1.16114733e+01 1.05454375e+02 -1.28926240e+02 | 1.16114733e+01 1.05454375e+02 -1.28926240e+02 6 1.20417396e+02 -8.33795273e+01 4.02979624e+01 | 1.20417396e+02 -8.33795273e+01 4.02979624e+01 7 4.22199351e+00 4.86773115e+01 1.32467771e+02 | 4.22199351e+00 4.86773115e+01 1.32467771e+02 8 -1.36250863e+02 -7.07521595e+01 -4.38394933e+01 | -1.36250863e+02 -7.07521595e+01 -4.38394933e+01 9 1.16114733e+01 1.05454375e+02 -1.28926240e+02 | 1.16114733e+01 1.05454375e+02 -1.28926240e+02 10 1.20417396e+02 -8.33795273e+01 4.02979624e+01 | 1.20417396e+02 -8.33795273e+01 4.02979624e+01 11 4.22199351e+00 4.86773115e+01 1.32467771e+02 | 4.22199351e+00 4.86773115e+01 1.32467771e+02 12 -1.36250863e+02 -7.07521595e+01 -4.38394933e+01 | -1.36250863e+02 -7.07521595e+01 -4.38394933e+01 13 1.16114733e+01 1.05454375e+02 -1.28926240e+02 | 1.16114733e+01 1.05454375e+02 -1.28926240e+02 14 1.20417396e+02 -8.33795273e+01 4.02979624e+01 | 1.20417396e+02 -8.33795273e+01 4.02979624e+01 15 4.22199351e+00 4.86773115e+01 1.32467771e+02 | 4.22199351e+00 4.86773115e+01 1.32467771e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-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)) = 121.449522754 2^p V(r_1,...,r_N) = 121.449522754 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 -1.71980835e+01 -1.18320557e+02 -1.16261033e+02 | -1.71980835e+01 -1.18320557e+02 -1.16261033e+02 1 -1.72396160e+01 2.10769875e+02 -1.33345687e+02 | -1.72396160e+01 2.10769875e+02 -1.33345687e+02 2 -2.33838782e+01 -1.72295718e+02 1.68704861e+02 | -2.33838782e+01 -1.72295718e+02 1.68704861e+02 3 5.78215776e+01 7.98463989e+01 8.09018590e+01 | 5.78215776e+01 7.98463989e+01 8.09018590e+01 4 -1.71980835e+01 -1.18320557e+02 -1.16261033e+02 | -1.71980835e+01 -1.18320557e+02 -1.16261033e+02 5 -1.72396160e+01 2.10769875e+02 -1.33345687e+02 | -1.72396160e+01 2.10769875e+02 -1.33345687e+02 6 -2.33838782e+01 -1.72295718e+02 1.68704861e+02 | -2.33838782e+01 -1.72295718e+02 1.68704861e+02 7 5.78215776e+01 7.98463989e+01 8.09018590e+01 | 5.78215776e+01 7.98463989e+01 8.09018590e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-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)) = 338.614963406 2^p V(r_1,...,r_N) = 338.614963406 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 -1.95698616e+02 1.42255911e+02 -1.05017008e+02 | -1.95698616e+02 1.42255911e+02 -1.05017008e+02 1 1.89258907e+02 -8.06227245e+01 -7.61297246e+01 | 1.89258907e+02 -8.06227245e+01 -7.61297246e+01 2 1.99648496e+02 1.04680636e+02 8.38643083e+01 | 1.99648496e+02 1.04680636e+02 8.38643083e+01 3 -1.93208787e+02 -1.66313823e+02 9.72824248e+01 | -1.93208787e+02 -1.66313823e+02 9.72824248e+01 4 -1.95698616e+02 1.42255911e+02 -1.05017008e+02 | -1.95698616e+02 1.42255911e+02 -1.05017008e+02 5 1.89258907e+02 -8.06227245e+01 -7.61297246e+01 | 1.89258907e+02 -8.06227245e+01 -7.61297246e+01 6 1.99648496e+02 1.04680636e+02 8.38643083e+01 | 1.99648496e+02 1.04680636e+02 8.38643083e+01 7 -1.93208787e+02 -1.66313823e+02 9.72824248e+01 | -1.93208787e+02 -1.66313823e+02 9.72824248e+01 8 -1.95698616e+02 1.42255911e+02 -1.05017008e+02 | -1.95698616e+02 1.42255911e+02 -1.05017008e+02 9 1.89258907e+02 -8.06227245e+01 -7.61297246e+01 | 1.89258907e+02 -8.06227245e+01 -7.61297246e+01 10 1.99648496e+02 1.04680636e+02 8.38643083e+01 | 1.99648496e+02 1.04680636e+02 8.38643083e+01 11 -1.93208787e+02 -1.66313823e+02 9.72824248e+01 | -1.93208787e+02 -1.66313823e+02 9.72824248e+01 12 -1.95698616e+02 1.42255911e+02 -1.05017008e+02 | -1.95698616e+02 1.42255911e+02 -1.05017008e+02 13 1.89258907e+02 -8.06227245e+01 -7.61297246e+01 | 1.89258907e+02 -8.06227245e+01 -7.61297246e+01 14 1.99648496e+02 1.04680636e+02 8.38643083e+01 | 1.99648496e+02 1.04680636e+02 8.38643083e+01 15 -1.93208787e+02 -1.66313823e+02 9.72824248e+01 | -1.93208787e+02 -1.66313823e+02 9.72824248e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-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)) = 122.640415036 2^p V(r_1,...,r_N) = 122.640415036 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 -1.69621068e+02 3.74599939e+01 -1.21886713e+02 | -1.69621068e+02 3.74599939e+01 -1.21886713e+02 1 1.75030605e+02 -7.96210430e+01 -1.56206108e+02 | 1.75030605e+02 -7.96210430e+01 -1.56206108e+02 2 1.24423364e+02 1.94796482e+01 1.02483193e+02 | 1.24423364e+02 1.94796482e+01 1.02483193e+02 3 -1.29832901e+02 2.26814009e+01 1.75609629e+02 | -1.29832901e+02 2.26814009e+01 1.75609629e+02 4 -1.69621068e+02 3.74599939e+01 -1.21886713e+02 | -1.69621068e+02 3.74599939e+01 -1.21886713e+02 5 1.75030605e+02 -7.96210430e+01 -1.56206108e+02 | 1.75030605e+02 -7.96210430e+01 -1.56206108e+02 6 1.24423364e+02 1.94796482e+01 1.02483193e+02 | 1.24423364e+02 1.94796482e+01 1.02483193e+02 7 -1.29832901e+02 2.26814009e+01 1.75609629e+02 | -1.29832901e+02 2.26814009e+01 1.75609629e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-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)) = 60.842417743 2^p V(r_1,...,r_N) = 60.842417743 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 -4.48148499e+01 -9.10798014e+01 -7.74878557e+01 | -4.48148499e+01 -9.10798014e+01 -7.74878557e+01 1 5.41578625e+01 4.75015746e+01 -3.97247644e+01 | 5.41578625e+01 4.75015746e+01 -3.97247644e+01 2 6.89043672e+01 -3.71346821e+01 3.46140233e+01 | 6.89043672e+01 -3.71346821e+01 3.46140233e+01 3 -7.82473797e+01 8.07129089e+01 8.25985968e+01 | -7.82473797e+01 8.07129089e+01 8.25985968e+01 4 -4.48148499e+01 -9.10798014e+01 -7.74878557e+01 | -4.48148499e+01 -9.10798014e+01 -7.74878557e+01 5 5.41578625e+01 4.75015746e+01 -3.97247644e+01 | 5.41578625e+01 4.75015746e+01 -3.97247644e+01 6 6.89043672e+01 -3.71346821e+01 3.46140233e+01 | 6.89043672e+01 -3.71346821e+01 3.46140233e+01 7 -7.82473797e+01 8.07129089e+01 8.25985968e+01 | -7.82473797e+01 8.07129089e+01 8.25985968e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = TTT (Configuration in file "config-CaCd-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)) = 980.913378217 2^p V(r_1,...,r_N) = 980.913378217 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 -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 | -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 1 2.92101299e+02 3.37467791e+02 -9.91053914e+01 | 2.92101299e+02 3.37467791e+02 -9.91053914e+01 2 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 | 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 3 -3.16671870e+02 2.59202920e+02 3.04611111e+02 | -3.16671870e+02 2.59202920e+02 3.04611111e+02 4 -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 | -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 5 2.92101299e+02 3.37467791e+02 -9.91053914e+01 | 2.92101299e+02 3.37467791e+02 -9.91053914e+01 6 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 | 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 7 -3.16671870e+02 2.59202920e+02 3.04611111e+02 | -3.16671870e+02 2.59202920e+02 3.04611111e+02 8 -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 | -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 9 2.92101299e+02 3.37467791e+02 -9.91053914e+01 | 2.92101299e+02 3.37467791e+02 -9.91053914e+01 10 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 | 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 11 -3.16671870e+02 2.59202920e+02 3.04611111e+02 | -3.16671870e+02 2.59202920e+02 3.04611111e+02 12 -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 | -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 13 2.92101299e+02 3.37467791e+02 -9.91053914e+01 | 2.92101299e+02 3.37467791e+02 -9.91053914e+01 14 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 | 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 15 -3.16671870e+02 2.59202920e+02 3.04611111e+02 | -3.16671870e+02 2.59202920e+02 3.04611111e+02 16 -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 | -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 17 2.92101299e+02 3.37467791e+02 -9.91053914e+01 | 2.92101299e+02 3.37467791e+02 -9.91053914e+01 18 2.10183523e+02 -2.47832307e+02 -8.73454628e+00 | 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 19 -3.16671870e+02 2.59202920e+02 3.04611111e+02 | -3.16671870e+02 2.59202920e+02 3.04611111e+02 20 -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 | -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 21 2.92101299e+02 3.37467791e+02 -9.91053914e+01 | 2.92101299e+02 3.37467791e+02 -9.91053914e+01 22 2.10183523e+02 -2.47832307e+02 -8.73454628e+00 | 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 23 -3.16671870e+02 2.59202920e+02 3.04611111e+02 | -3.16671870e+02 2.59202920e+02 3.04611111e+02 24 -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 | -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 25 2.92101299e+02 3.37467791e+02 -9.91053914e+01 | 2.92101299e+02 3.37467791e+02 -9.91053914e+01 26 2.10183523e+02 -2.47832307e+02 -8.73454628e+00 | 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 27 -3.16671870e+02 2.59202920e+02 3.04611111e+02 | -3.16671870e+02 2.59202920e+02 3.04611111e+02 28 -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 | -1.85612952e+02 -3.48838404e+02 -1.96771173e+02 29 2.92101299e+02 3.37467791e+02 -9.91053914e+01 | 2.92101299e+02 3.37467791e+02 -9.91053914e+01 30 2.10183523e+02 -2.47832307e+02 -8.73454628e+00 | 2.10183523e+02 -2.47832307e+02 -8.73454629e+00 31 -3.16671870e+02 2.59202920e+02 3.04611111e+02 | -3.16671870e+02 2.59202920e+02 3.04611111e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = TTF (Configuration in file "config-CaCd-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)) = 283.610748197 2^p V(r_1,...,r_N) = 283.610748197 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 -2.52674308e+02 1.82815168e+02 -2.30583007e+02 | -2.52674308e+02 1.82815168e+02 -2.30583007e+02 1 4.03202637e+02 -1.83005018e+02 -6.77919312e+02 | 4.03202637e+02 -1.83005018e+02 -6.77919312e+02 2 1.40768518e+02 2.35884021e+02 2.12462657e+02 | 1.40768518e+02 2.35884021e+02 2.12462657e+02 3 -2.91296846e+02 -2.35694171e+02 6.96039662e+02 | -2.91296846e+02 -2.35694171e+02 6.96039662e+02 4 -2.52674308e+02 1.82815168e+02 -2.30583007e+02 | -2.52674308e+02 1.82815168e+02 -2.30583007e+02 5 4.03202637e+02 -1.83005018e+02 -6.77919312e+02 | 4.03202637e+02 -1.83005018e+02 -6.77919312e+02 6 1.40768518e+02 2.35884021e+02 2.12462657e+02 | 1.40768518e+02 2.35884021e+02 2.12462657e+02 7 -2.91296846e+02 -2.35694171e+02 6.96039662e+02 | -2.91296846e+02 -2.35694171e+02 6.96039662e+02 8 -2.52674308e+02 1.82815168e+02 -2.30583007e+02 | -2.52674308e+02 1.82815168e+02 -2.30583007e+02 9 4.03202637e+02 -1.83005018e+02 -6.77919312e+02 | 4.03202637e+02 -1.83005018e+02 -6.77919312e+02 10 1.40768518e+02 2.35884021e+02 2.12462657e+02 | 1.40768518e+02 2.35884021e+02 2.12462657e+02 11 -2.91296846e+02 -2.35694171e+02 6.96039662e+02 | -2.91296846e+02 -2.35694171e+02 6.96039662e+02 12 -2.52674308e+02 1.82815168e+02 -2.30583007e+02 | -2.52674308e+02 1.82815168e+02 -2.30583007e+02 13 4.03202637e+02 -1.83005018e+02 -6.77919312e+02 | 4.03202637e+02 -1.83005018e+02 -6.77919312e+02 14 1.40768518e+02 2.35884021e+02 2.12462657e+02 | 1.40768518e+02 2.35884021e+02 2.12462657e+02 15 -2.91296846e+02 -2.35694171e+02 6.96039662e+02 | -2.91296846e+02 -2.35694171e+02 6.96039662e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = TFT (Configuration in file "config-CaCd-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)) = 312.785349391 2^p V(r_1,...,r_N) = 312.785349391 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 1.51217061e+02 -4.35254313e+02 -1.53251239e+01 | 1.51217061e+02 -4.35254313e+02 -1.53251239e+01 1 -2.37239219e+02 3.25928552e+02 -5.52537208e+01 | -2.37239219e+02 3.25928552e+02 -5.52537208e+01 2 -1.27456565e+02 -4.94731314e+02 -1.84414244e+02 | -1.27456565e+02 -4.94731314e+02 -1.84414244e+02 3 2.13478723e+02 6.04057075e+02 2.54993089e+02 | 2.13478723e+02 6.04057075e+02 2.54993089e+02 4 1.51217061e+02 -4.35254313e+02 -1.53251239e+01 | 1.51217061e+02 -4.35254313e+02 -1.53251239e+01 5 -2.37239219e+02 3.25928552e+02 -5.52537208e+01 | -2.37239219e+02 3.25928552e+02 -5.52537208e+01 6 -1.27456565e+02 -4.94731314e+02 -1.84414244e+02 | -1.27456565e+02 -4.94731314e+02 -1.84414244e+02 7 2.13478723e+02 6.04057075e+02 2.54993089e+02 | 2.13478723e+02 6.04057075e+02 2.54993089e+02 8 1.51217061e+02 -4.35254313e+02 -1.53251239e+01 | 1.51217061e+02 -4.35254313e+02 -1.53251239e+01 9 -2.37239219e+02 3.25928552e+02 -5.52537208e+01 | -2.37239219e+02 3.25928552e+02 -5.52537208e+01 10 -1.27456565e+02 -4.94731314e+02 -1.84414244e+02 | -1.27456565e+02 -4.94731314e+02 -1.84414244e+02 11 2.13478723e+02 6.04057075e+02 2.54993089e+02 | 2.13478723e+02 6.04057075e+02 2.54993089e+02 12 1.51217061e+02 -4.35254313e+02 -1.53251239e+01 | 1.51217061e+02 -4.35254313e+02 -1.53251239e+01 13 -2.37239219e+02 3.25928552e+02 -5.52537208e+01 | -2.37239219e+02 3.25928552e+02 -5.52537208e+01 14 -1.27456565e+02 -4.94731314e+02 -1.84414244e+02 | -1.27456565e+02 -4.94731314e+02 -1.84414244e+02 15 2.13478723e+02 6.04057075e+02 2.54993089e+02 | 2.13478723e+02 6.04057075e+02 2.54993089e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = TFF (Configuration in file "config-CaCd-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)) = 161.625433105 2^p V(r_1,...,r_N) = 161.625433105 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 -1.45445326e+02 -2.69917221e+02 -4.37707355e+02 | -1.45445326e+02 -2.69917221e+02 -4.37707355e+02 1 1.81841924e+02 2.87549633e+02 -4.44538832e+02 | 1.81841924e+02 2.87549633e+02 -4.44538832e+02 2 2.96798101e+02 -8.07129092e+02 3.86605218e+02 | 2.96798101e+02 -8.07129092e+02 3.86605218e+02 3 -3.33194700e+02 7.89496680e+02 4.95640969e+02 | -3.33194700e+02 7.89496680e+02 4.95640969e+02 4 -1.45445326e+02 -2.69917221e+02 -4.37707355e+02 | -1.45445326e+02 -2.69917221e+02 -4.37707355e+02 5 1.81841924e+02 2.87549633e+02 -4.44538832e+02 | 1.81841924e+02 2.87549633e+02 -4.44538832e+02 6 2.96798101e+02 -8.07129092e+02 3.86605218e+02 | 2.96798101e+02 -8.07129092e+02 3.86605218e+02 7 -3.33194700e+02 7.89496680e+02 4.95640969e+02 | -3.33194700e+02 7.89496680e+02 4.95640969e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = FTT (Configuration in file "config-CaCd-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)) = 238.913819824 2^p V(r_1,...,r_N) = 238.913819824 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 -4.01528393e+02 -2.46508740e+02 -1.70510454e+01 | -4.01528393e+02 -2.46508740e+02 -1.70510454e+01 1 4.59734430e+02 1.06081528e+02 -2.98882880e+02 | 4.59734430e+02 1.06081528e+02 -2.98882880e+02 2 1.12807301e+02 -9.54621159e+01 2.44561467e+02 | 1.12807301e+02 -9.54621159e+01 2.44561467e+02 3 -1.71013338e+02 2.35889328e+02 7.13724580e+01 | -1.71013338e+02 2.35889328e+02 7.13724580e+01 4 -4.01528393e+02 -2.46508740e+02 -1.70510454e+01 | -4.01528393e+02 -2.46508740e+02 -1.70510454e+01 5 4.59734430e+02 1.06081528e+02 -2.98882880e+02 | 4.59734430e+02 1.06081528e+02 -2.98882880e+02 6 1.12807301e+02 -9.54621159e+01 2.44561467e+02 | 1.12807301e+02 -9.54621159e+01 2.44561467e+02 7 -1.71013338e+02 2.35889328e+02 7.13724580e+01 | -1.71013338e+02 2.35889328e+02 7.13724580e+01 8 -4.01528393e+02 -2.46508740e+02 -1.70510454e+01 | -4.01528393e+02 -2.46508740e+02 -1.70510454e+01 9 4.59734430e+02 1.06081528e+02 -2.98882880e+02 | 4.59734430e+02 1.06081528e+02 -2.98882880e+02 10 1.12807301e+02 -9.54621159e+01 2.44561467e+02 | 1.12807301e+02 -9.54621159e+01 2.44561467e+02 11 -1.71013338e+02 2.35889328e+02 7.13724580e+01 | -1.71013338e+02 2.35889328e+02 7.13724580e+01 12 -4.01528393e+02 -2.46508740e+02 -1.70510454e+01 | -4.01528393e+02 -2.46508740e+02 -1.70510454e+01 13 4.59734430e+02 1.06081528e+02 -2.98882880e+02 | 4.59734430e+02 1.06081528e+02 -2.98882880e+02 14 1.12807301e+02 -9.54621159e+01 2.44561467e+02 | 1.12807301e+02 -9.54621159e+01 2.44561467e+02 15 -1.71013338e+02 2.35889328e+02 7.13724580e+01 | -1.71013338e+02 2.35889328e+02 7.13724580e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = FTF (Configuration in file "config-CaCd-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)) = 111.66731264 2^p V(r_1,...,r_N) = 111.66731264 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 -1.44475994e+02 -2.04924832e+02 -2.82454418e+02 | -1.44475994e+02 -2.04924832e+02 -2.82454418e+02 1 3.29223595e+02 1.75379268e+02 -4.27257634e+02 | 3.29223595e+02 1.75379268e+02 -4.27257634e+02 2 6.06303545e+02 -2.38783679e+02 3.64572119e+02 | 6.06303545e+02 -2.38783679e+02 3.64572119e+02 3 -7.91051146e+02 2.68329244e+02 3.45139933e+02 | -7.91051146e+02 2.68329244e+02 3.45139933e+02 4 -1.44475994e+02 -2.04924832e+02 -2.82454418e+02 | -1.44475994e+02 -2.04924832e+02 -2.82454418e+02 5 3.29223595e+02 1.75379268e+02 -4.27257634e+02 | 3.29223595e+02 1.75379268e+02 -4.27257634e+02 6 6.06303545e+02 -2.38783679e+02 3.64572119e+02 | 6.06303545e+02 -2.38783679e+02 3.64572119e+02 7 -7.91051146e+02 2.68329244e+02 3.45139933e+02 | -7.91051146e+02 2.68329244e+02 3.45139933e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Cd, PBC = FFT (Configuration in file "config-CaCd-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)) = 143.590657888 2^p V(r_1,...,r_N) = 143.590657888 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 -2.60879032e+02 -5.30863102e+02 3.80043227e+01 | -2.60879032e+02 -5.30863102e+02 3.80043227e+01 1 7.16811943e+02 5.28634385e+02 -5.32802496e+01 | 7.16811943e+02 5.28634385e+02 -5.32802496e+01 2 3.31162808e+02 -4.14345230e+02 8.20440813e+01 | 3.31162808e+02 -4.14345230e+02 8.20440813e+01 3 -7.87095720e+02 4.16573946e+02 -6.67681543e+01 | -7.87095720e+02 4.16573946e+02 -6.67681543e+01 4 -2.60879032e+02 -5.30863102e+02 3.80043227e+01 | -2.60879032e+02 -5.30863102e+02 3.80043227e+01 5 7.16811943e+02 5.28634385e+02 -5.32802496e+01 | 7.16811943e+02 5.28634385e+02 -5.32802496e+01 6 3.31162808e+02 -4.14345230e+02 8.20440813e+01 | 3.31162808e+02 -4.14345230e+02 8.20440813e+01 7 -7.87095720e+02 4.16573946e+02 -6.67681543e+01 | -7.87095720e+02 4.16573946e+02 -6.67681543e+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.