!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 Supported species : Mo S random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = -255.06967086986919 2^p V(r_1,...,r_N) = -255.06967086986728 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 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 | 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 1 -4.40985483e+01 2.97403439e+01 -1.84658126e+01 | -4.40985483e+01 2.97403439e+01 -1.84658126e+01 2 -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 | -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 3 2.28466850e+01 3.03125185e+01 3.99236006e+01 | 2.28466850e+01 3.03125185e+01 3.99236006e+01 4 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 | 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 5 -4.40985483e+01 2.97403439e+01 -1.84658126e+01 | -4.40985483e+01 2.97403439e+01 -1.84658126e+01 6 -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 | -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 7 2.28466850e+01 3.03125185e+01 3.99236006e+01 | 2.28466850e+01 3.03125185e+01 3.99236006e+01 8 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 | 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 9 -4.40985483e+01 2.97403439e+01 -1.84658126e+01 | -4.40985483e+01 2.97403439e+01 -1.84658126e+01 10 -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 | -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 11 2.28466850e+01 3.03125185e+01 3.99236006e+01 | 2.28466850e+01 3.03125185e+01 3.99236006e+01 12 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 | 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 13 -4.40985483e+01 2.97403439e+01 -1.84658126e+01 | -4.40985483e+01 2.97403439e+01 -1.84658126e+01 14 -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 | -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 15 2.28466850e+01 3.03125185e+01 3.99236006e+01 | 2.28466850e+01 3.03125185e+01 3.99236006e+01 16 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 | 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 17 -4.40985483e+01 2.97403439e+01 -1.84658126e+01 | -4.40985483e+01 2.97403439e+01 -1.84658126e+01 18 -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 | -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 19 2.28466850e+01 3.03125185e+01 3.99236006e+01 | 2.28466850e+01 3.03125185e+01 3.99236006e+01 20 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 | 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 21 -4.40985483e+01 2.97403439e+01 -1.84658126e+01 | -4.40985483e+01 2.97403439e+01 -1.84658126e+01 22 -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 | -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 23 2.28466850e+01 3.03125185e+01 3.99236006e+01 | 2.28466850e+01 3.03125185e+01 3.99236006e+01 24 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 | 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 25 -4.40985483e+01 2.97403439e+01 -1.84658126e+01 | -4.40985483e+01 2.97403439e+01 -1.84658126e+01 26 -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 | -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 27 2.28466850e+01 3.03125185e+01 3.99236006e+01 | 2.28466850e+01 3.03125185e+01 3.99236006e+01 28 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 | 2.42990969e+01 -4.67475845e+01 -2.08352536e+01 29 -4.40985483e+01 2.97403439e+01 -1.84658126e+01 | -4.40985483e+01 2.97403439e+01 -1.84658126e+01 30 -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 | -3.04723361e+00 -1.33052779e+01 -6.22534394e-01 31 2.28466850e+01 3.03125185e+01 3.99236006e+01 | 2.28466850e+01 3.03125185e+01 3.99236006e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = 3.935818942558058 2^p V(r_1,...,r_N) = 3.935818942558137 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 3.37747095e+01 4.62608366e+01 -3.56279780e+01 | 3.37747095e+01 4.62608366e+01 -3.56279780e+01 1 -4.31245211e+01 -2.42254491e+01 -3.27250360e+01 | -4.31245211e+01 -2.42254491e+01 -3.27250360e+01 2 -2.06366091e+01 -1.46501042e+01 2.21145243e+01 | -2.06366091e+01 -1.46501042e+01 2.21145243e+01 3 2.99864207e+01 -7.38528334e+00 4.62384897e+01 | 2.99864207e+01 -7.38528334e+00 4.62384897e+01 4 3.37747095e+01 4.62608366e+01 -3.56279780e+01 | 3.37747095e+01 4.62608366e+01 -3.56279780e+01 5 -4.31245211e+01 -2.42254491e+01 -3.27250360e+01 | -4.31245211e+01 -2.42254491e+01 -3.27250360e+01 6 -2.06366091e+01 -1.46501042e+01 2.21145243e+01 | -2.06366091e+01 -1.46501042e+01 2.21145243e+01 7 2.99864207e+01 -7.38528334e+00 4.62384897e+01 | 2.99864207e+01 -7.38528334e+00 4.62384897e+01 8 3.37747095e+01 4.62608366e+01 -3.56279780e+01 | 3.37747095e+01 4.62608366e+01 -3.56279780e+01 9 -4.31245211e+01 -2.42254491e+01 -3.27250360e+01 | -4.31245211e+01 -2.42254491e+01 -3.27250360e+01 10 -2.06366091e+01 -1.46501042e+01 2.21145243e+01 | -2.06366091e+01 -1.46501042e+01 2.21145243e+01 11 2.99864207e+01 -7.38528334e+00 4.62384897e+01 | 2.99864207e+01 -7.38528334e+00 4.62384897e+01 12 3.37747095e+01 4.62608366e+01 -3.56279780e+01 | 3.37747095e+01 4.62608366e+01 -3.56279780e+01 13 -4.31245211e+01 -2.42254491e+01 -3.27250360e+01 | -4.31245211e+01 -2.42254491e+01 -3.27250360e+01 14 -2.06366091e+01 -1.46501042e+01 2.21145243e+01 | -2.06366091e+01 -1.46501042e+01 2.21145243e+01 15 2.99864207e+01 -7.38528334e+00 4.62384897e+01 | 2.99864207e+01 -7.38528334e+00 4.62384897e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = -12.074060257320282 2^p V(r_1,...,r_N) = -12.074060257320237 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 1.75008680e+01 -3.16087931e+01 -1.94391663e+01 | 1.75008680e+01 -3.16087931e+01 -1.94391663e+01 1 -2.50030851e+01 2.67448009e+01 -4.71133590e+00 | -2.50030851e+01 2.67448009e+01 -4.71133590e+00 2 -2.70472173e+01 -3.58641961e+01 1.00167419e+01 | -2.70472173e+01 -3.58641961e+01 1.00167419e+01 3 3.45494344e+01 4.07281883e+01 1.41337603e+01 | 3.45494344e+01 4.07281883e+01 1.41337603e+01 4 1.75008680e+01 -3.16087931e+01 -1.94391663e+01 | 1.75008680e+01 -3.16087931e+01 -1.94391663e+01 5 -2.50030851e+01 2.67448009e+01 -4.71133590e+00 | -2.50030851e+01 2.67448009e+01 -4.71133590e+00 6 -2.70472173e+01 -3.58641961e+01 1.00167419e+01 | -2.70472173e+01 -3.58641961e+01 1.00167419e+01 7 3.45494344e+01 4.07281883e+01 1.41337603e+01 | 3.45494344e+01 4.07281883e+01 1.41337603e+01 8 1.75008680e+01 -3.16087931e+01 -1.94391663e+01 | 1.75008680e+01 -3.16087931e+01 -1.94391663e+01 9 -2.50030851e+01 2.67448009e+01 -4.71133590e+00 | -2.50030851e+01 2.67448009e+01 -4.71133590e+00 10 -2.70472173e+01 -3.58641961e+01 1.00167419e+01 | -2.70472173e+01 -3.58641961e+01 1.00167419e+01 11 3.45494344e+01 4.07281883e+01 1.41337603e+01 | 3.45494344e+01 4.07281883e+01 1.41337603e+01 12 1.75008680e+01 -3.16087931e+01 -1.94391663e+01 | 1.75008680e+01 -3.16087931e+01 -1.94391663e+01 13 -2.50030851e+01 2.67448009e+01 -4.71133590e+00 | -2.50030851e+01 2.67448009e+01 -4.71133590e+00 14 -2.70472173e+01 -3.58641961e+01 1.00167419e+01 | -2.70472173e+01 -3.58641961e+01 1.00167419e+01 15 3.45494344e+01 4.07281883e+01 1.41337603e+01 | 3.45494344e+01 4.07281883e+01 1.41337603e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = 19.55308754005784 2^p V(r_1,...,r_N) = 19.553087540057845 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 1.79439748e+01 -3.55636051e+01 -2.49351257e+01 | 1.79439748e+01 -3.55636051e+01 -2.49351257e+01 1 -2.16493943e+01 3.04105336e+01 -2.28272678e+01 | -2.16493943e+01 3.04105336e+01 -2.28272678e+01 2 -1.83090937e+01 -2.74901265e+01 2.37008774e+01 | -1.83090937e+01 -2.74901265e+01 2.37008774e+01 3 2.20145133e+01 3.26431980e+01 2.40615161e+01 | 2.20145133e+01 3.26431980e+01 2.40615161e+01 4 1.79439748e+01 -3.55636051e+01 -2.49351257e+01 | 1.79439748e+01 -3.55636051e+01 -2.49351257e+01 5 -2.16493943e+01 3.04105336e+01 -2.28272678e+01 | -2.16493943e+01 3.04105336e+01 -2.28272678e+01 6 -1.83090937e+01 -2.74901265e+01 2.37008774e+01 | -1.83090937e+01 -2.74901265e+01 2.37008774e+01 7 2.20145133e+01 3.26431980e+01 2.40615161e+01 | 2.20145133e+01 3.26431980e+01 2.40615161e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = -11.234415692071408 2^p V(r_1,...,r_N) = -11.234415692071373 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 -2.39737295e+01 5.55603391e-02 -7.96759322e+00 | -2.39737295e+01 5.55603391e-02 -7.96759322e+00 1 2.27870772e+01 -3.00273522e+01 2.21541831e+01 | 2.27870772e+01 -3.00273522e+01 2.21541831e+01 2 2.84656008e+01 3.40905571e+01 -3.03981749e+01 | 2.84656008e+01 3.40905571e+01 -3.03981749e+01 3 -2.72789485e+01 -4.11876516e+00 1.62115850e+01 | -2.72789485e+01 -4.11876516e+00 1.62115850e+01 4 -2.39737295e+01 5.55603391e-02 -7.96759322e+00 | -2.39737295e+01 5.55603391e-02 -7.96759322e+00 5 2.27870772e+01 -3.00273522e+01 2.21541831e+01 | 2.27870772e+01 -3.00273522e+01 2.21541831e+01 6 2.84656008e+01 3.40905571e+01 -3.03981749e+01 | 2.84656008e+01 3.40905571e+01 -3.03981749e+01 7 -2.72789485e+01 -4.11876516e+00 1.62115850e+01 | -2.72789485e+01 -4.11876516e+00 1.62115850e+01 8 -2.39737295e+01 5.55603391e-02 -7.96759322e+00 | -2.39737295e+01 5.55603391e-02 -7.96759322e+00 9 2.27870772e+01 -3.00273522e+01 2.21541831e+01 | 2.27870772e+01 -3.00273522e+01 2.21541831e+01 10 2.84656008e+01 3.40905571e+01 -3.03981749e+01 | 2.84656008e+01 3.40905571e+01 -3.03981749e+01 11 -2.72789485e+01 -4.11876516e+00 1.62115850e+01 | -2.72789485e+01 -4.11876516e+00 1.62115850e+01 12 -2.39737295e+01 5.55603391e-02 -7.96759322e+00 | -2.39737295e+01 5.55603391e-02 -7.96759322e+00 13 2.27870772e+01 -3.00273522e+01 2.21541831e+01 | 2.27870772e+01 -3.00273522e+01 2.21541831e+01 14 2.84656008e+01 3.40905571e+01 -3.03981749e+01 | 2.84656008e+01 3.40905571e+01 -3.03981749e+01 15 -2.72789485e+01 -4.11876516e+00 1.62115850e+01 | -2.72789485e+01 -4.11876516e+00 1.62115850e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = 31.5391988835924 2^p V(r_1,...,r_N) = 31.539198883592395 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 -4.45327588e+01 -3.54327421e+00 -3.72327661e+01 | -4.45327588e+01 -3.54327421e+00 -3.72327661e+01 1 2.67458306e+01 1.01523072e+01 -2.87957840e+01 | 2.67458306e+01 1.01523072e+01 -2.87957840e+01 2 4.56576304e+01 3.18679163e+00 4.02925687e+01 | 4.56576304e+01 3.18679163e+00 4.02925687e+01 3 -2.78707022e+01 -9.79582457e+00 2.57359814e+01 | -2.78707022e+01 -9.79582457e+00 2.57359814e+01 4 -4.45327588e+01 -3.54327421e+00 -3.72327661e+01 | -4.45327588e+01 -3.54327421e+00 -3.72327661e+01 5 2.67458306e+01 1.01523072e+01 -2.87957840e+01 | 2.67458306e+01 1.01523072e+01 -2.87957840e+01 6 4.56576304e+01 3.18679163e+00 4.02925687e+01 | 4.56576304e+01 3.18679163e+00 4.02925687e+01 7 -2.78707022e+01 -9.79582457e+00 2.57359814e+01 | -2.78707022e+01 -9.79582457e+00 2.57359814e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = 67.59278899607119 2^p V(r_1,...,r_N) = 67.5927889960712 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 -4.82640369e+01 -3.59020155e+01 3.19418205e+01 | -4.82640369e+01 -3.59020155e+01 3.19418205e+01 1 4.18012906e+01 3.49547830e+01 -2.39094228e+01 | 4.18012906e+01 3.49547830e+01 -2.39094228e+01 2 6.97790799e+01 -4.73856590e+01 -1.57093039e+01 | 6.97790799e+01 -4.73856590e+01 -1.57093039e+01 3 -6.33163337e+01 4.83328914e+01 7.67690620e+00 | -6.33163337e+01 4.83328914e+01 7.67690620e+00 4 -4.82640369e+01 -3.59020155e+01 3.19418205e+01 | -4.82640369e+01 -3.59020155e+01 3.19418205e+01 5 4.18012906e+01 3.49547830e+01 -2.39094228e+01 | 4.18012906e+01 3.49547830e+01 -2.39094228e+01 6 6.97790799e+01 -4.73856590e+01 -1.57093039e+01 | 6.97790799e+01 -4.73856590e+01 -1.57093039e+01 7 -6.33163337e+01 4.83328914e+01 7.67690620e+00 | -6.33163337e+01 4.83328914e+01 7.67690620e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-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)) = 532.0123670506723 2^p V(r_1,...,r_N) = 532.0123670506692 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 -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 | -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 1 1.10245822e+00 1.60827786e+00 -4.80818677e+00 | 1.10245822e+00 1.60827786e+00 -4.80818677e+00 2 1.22521026e+00 -1.58980259e+00 4.46802057e+00 | 1.22521026e+00 -1.58980259e+00 4.46802057e+00 3 -7.28234804e-01 4.28722396e+00 6.22939008e+00 | -7.28234804e-01 4.28722396e+00 6.22939008e+00 4 -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 | -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 5 1.10245822e+00 1.60827786e+00 -4.80818677e+00 | 1.10245822e+00 1.60827786e+00 -4.80818677e+00 6 1.22521026e+00 -1.58980259e+00 4.46802057e+00 | 1.22521026e+00 -1.58980259e+00 4.46802057e+00 7 -7.28234804e-01 4.28722396e+00 6.22939008e+00 | -7.28234804e-01 4.28722396e+00 6.22939008e+00 8 -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 | -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 9 1.10245822e+00 1.60827786e+00 -4.80818677e+00 | 1.10245822e+00 1.60827786e+00 -4.80818677e+00 10 1.22521026e+00 -1.58980259e+00 4.46802057e+00 | 1.22521026e+00 -1.58980259e+00 4.46802057e+00 11 -7.28234804e-01 4.28722396e+00 6.22939008e+00 | -7.28234804e-01 4.28722396e+00 6.22939008e+00 12 -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 | -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 13 1.10245822e+00 1.60827786e+00 -4.80818677e+00 | 1.10245822e+00 1.60827786e+00 -4.80818677e+00 14 1.22521026e+00 -1.58980259e+00 4.46802057e+00 | 1.22521026e+00 -1.58980259e+00 4.46802057e+00 15 -7.28234804e-01 4.28722396e+00 6.22939008e+00 | -7.28234804e-01 4.28722396e+00 6.22939008e+00 16 -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 | -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 17 1.10245822e+00 1.60827786e+00 -4.80818677e+00 | 1.10245822e+00 1.60827786e+00 -4.80818677e+00 18 1.22521026e+00 -1.58980259e+00 4.46802057e+00 | 1.22521026e+00 -1.58980259e+00 4.46802057e+00 19 -7.28234804e-01 4.28722396e+00 6.22939008e+00 | -7.28234804e-01 4.28722396e+00 6.22939008e+00 20 -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 | -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 21 1.10245822e+00 1.60827786e+00 -4.80818677e+00 | 1.10245822e+00 1.60827786e+00 -4.80818677e+00 22 1.22521026e+00 -1.58980259e+00 4.46802057e+00 | 1.22521026e+00 -1.58980259e+00 4.46802057e+00 23 -7.28234804e-01 4.28722396e+00 6.22939008e+00 | -7.28234804e-01 4.28722396e+00 6.22939008e+00 24 -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 | -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 25 1.10245822e+00 1.60827786e+00 -4.80818677e+00 | 1.10245822e+00 1.60827786e+00 -4.80818677e+00 26 1.22521026e+00 -1.58980259e+00 4.46802057e+00 | 1.22521026e+00 -1.58980259e+00 4.46802057e+00 27 -7.28234804e-01 4.28722396e+00 6.22939008e+00 | -7.28234804e-01 4.28722396e+00 6.22939008e+00 28 -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 | -1.59943368e+00 -4.30569922e+00 -5.88922388e+00 29 1.10245822e+00 1.60827786e+00 -4.80818677e+00 | 1.10245822e+00 1.60827786e+00 -4.80818677e+00 30 1.22521026e+00 -1.58980259e+00 4.46802057e+00 | 1.22521026e+00 -1.58980259e+00 4.46802057e+00 31 -7.28234804e-01 4.28722396e+00 6.22939008e+00 | -7.28234804e-01 4.28722396e+00 6.22939008e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-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)) = 187.77244043166615 2^p V(r_1,...,r_N) = 187.77244043166604 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 -3.16054558e+00 -5.35241959e+00 -1.36401168e+01 | -3.16054558e+00 -5.35241959e+00 -1.36401168e+01 1 2.40669539e+00 5.05075550e+00 -1.23955176e+01 | 2.40669539e+00 5.05075550e+00 -1.23955176e+01 2 6.58904773e+00 -7.30147493e+00 1.41901517e+01 | 6.58904773e+00 -7.30147493e+00 1.41901517e+01 3 -5.83519754e+00 7.60313903e+00 1.18454827e+01 | -5.83519754e+00 7.60313903e+00 1.18454827e+01 4 -3.16054558e+00 -5.35241959e+00 -1.36401168e+01 | -3.16054558e+00 -5.35241959e+00 -1.36401168e+01 5 2.40669539e+00 5.05075550e+00 -1.23955176e+01 | 2.40669539e+00 5.05075550e+00 -1.23955176e+01 6 6.58904773e+00 -7.30147493e+00 1.41901517e+01 | 6.58904773e+00 -7.30147493e+00 1.41901517e+01 7 -5.83519754e+00 7.60313903e+00 1.18454827e+01 | -5.83519754e+00 7.60313903e+00 1.18454827e+01 8 -3.16054558e+00 -5.35241959e+00 -1.36401168e+01 | -3.16054558e+00 -5.35241959e+00 -1.36401168e+01 9 2.40669539e+00 5.05075550e+00 -1.23955176e+01 | 2.40669539e+00 5.05075550e+00 -1.23955176e+01 10 6.58904773e+00 -7.30147493e+00 1.41901517e+01 | 6.58904773e+00 -7.30147493e+00 1.41901517e+01 11 -5.83519754e+00 7.60313903e+00 1.18454827e+01 | -5.83519754e+00 7.60313903e+00 1.18454827e+01 12 -3.16054558e+00 -5.35241959e+00 -1.36401168e+01 | -3.16054558e+00 -5.35241959e+00 -1.36401168e+01 13 2.40669539e+00 5.05075550e+00 -1.23955176e+01 | 2.40669539e+00 5.05075550e+00 -1.23955176e+01 14 6.58904773e+00 -7.30147493e+00 1.41901517e+01 | 6.58904773e+00 -7.30147493e+00 1.41901517e+01 15 -5.83519754e+00 7.60313903e+00 1.18454827e+01 | -5.83519754e+00 7.60313903e+00 1.18454827e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-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)) = 188.86458981944102 2^p V(r_1,...,r_N) = 188.86458981944122 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 -4.49961343e+00 -1.21850168e+01 -4.26903277e+00 | -4.49961343e+00 -1.21850168e+01 -4.26903277e+00 1 9.66721406e-01 1.13428265e+01 -7.80221281e-01 | 9.66721406e-01 1.13428265e+01 -7.80221281e-01 2 8.10955041e+00 -1.43857270e+01 3.40171584e+00 | 8.10955041e+00 -1.43857270e+01 3.40171584e+00 3 -4.57665839e+00 1.52279173e+01 1.64753821e+00 | -4.57665839e+00 1.52279173e+01 1.64753821e+00 4 -4.49961343e+00 -1.21850168e+01 -4.26903277e+00 | -4.49961343e+00 -1.21850168e+01 -4.26903277e+00 5 9.66721406e-01 1.13428265e+01 -7.80221281e-01 | 9.66721406e-01 1.13428265e+01 -7.80221281e-01 6 8.10955041e+00 -1.43857270e+01 3.40171584e+00 | 8.10955041e+00 -1.43857270e+01 3.40171584e+00 7 -4.57665839e+00 1.52279173e+01 1.64753821e+00 | -4.57665839e+00 1.52279173e+01 1.64753821e+00 8 -4.49961343e+00 -1.21850168e+01 -4.26903277e+00 | -4.49961343e+00 -1.21850168e+01 -4.26903277e+00 9 9.66721406e-01 1.13428265e+01 -7.80221281e-01 | 9.66721406e-01 1.13428265e+01 -7.80221281e-01 10 8.10955041e+00 -1.43857270e+01 3.40171584e+00 | 8.10955041e+00 -1.43857270e+01 3.40171584e+00 11 -4.57665839e+00 1.52279173e+01 1.64753821e+00 | -4.57665839e+00 1.52279173e+01 1.64753821e+00 12 -4.49961343e+00 -1.21850168e+01 -4.26903277e+00 | -4.49961343e+00 -1.21850168e+01 -4.26903277e+00 13 9.66721406e-01 1.13428265e+01 -7.80221281e-01 | 9.66721406e-01 1.13428265e+01 -7.80221281e-01 14 8.10955041e+00 -1.43857270e+01 3.40171584e+00 | 8.10955041e+00 -1.43857270e+01 3.40171584e+00 15 -4.57665839e+00 1.52279173e+01 1.64753821e+00 | -4.57665839e+00 1.52279173e+01 1.64753821e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-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)) = 65.3220006073713 2^p V(r_1,...,r_N) = 65.3220006073713 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 -6.64662311e-01 -1.12534807e+01 -9.46651601e+00 | -6.64662311e-01 -1.12534807e+01 -9.46651601e+00 1 3.50899853e-01 9.01299966e+00 -1.05934864e+01 | 3.50899853e-01 9.01299966e+00 -1.05934864e+01 2 3.32408206e+00 -1.07143459e+01 1.04510495e+01 | 3.32408206e+00 -1.07143459e+01 1.04510495e+01 3 -3.01031960e+00 1.29548269e+01 9.60895286e+00 | -3.01031960e+00 1.29548269e+01 9.60895286e+00 4 -6.64662311e-01 -1.12534807e+01 -9.46651601e+00 | -6.64662311e-01 -1.12534807e+01 -9.46651601e+00 5 3.50899853e-01 9.01299966e+00 -1.05934864e+01 | 3.50899853e-01 9.01299966e+00 -1.05934864e+01 6 3.32408206e+00 -1.07143459e+01 1.04510495e+01 | 3.32408206e+00 -1.07143459e+01 1.04510495e+01 7 -3.01031960e+00 1.29548269e+01 9.60895286e+00 | -3.01031960e+00 1.29548269e+01 9.60895286e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-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)) = 167.61079421380254 2^p V(r_1,...,r_N) = 167.61079421380262 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 -1.08577521e+01 -6.69793489e+00 -6.94066419e+00 | -1.08577521e+01 -6.69793489e+00 -6.94066419e+00 1 9.94737761e+00 2.73205178e+00 -2.77535651e+00 | 9.94737761e+00 2.73205178e+00 -2.77535651e+00 2 1.11403462e+01 -2.96700038e+00 3.00646728e+00 | 1.11403462e+01 -2.96700038e+00 3.00646728e+00 3 -1.02299716e+01 6.93288350e+00 6.70955343e+00 | -1.02299716e+01 6.93288350e+00 6.70955343e+00 4 -1.08577521e+01 -6.69793489e+00 -6.94066419e+00 | -1.08577521e+01 -6.69793489e+00 -6.94066419e+00 5 9.94737761e+00 2.73205178e+00 -2.77535651e+00 | 9.94737761e+00 2.73205178e+00 -2.77535651e+00 6 1.11403462e+01 -2.96700038e+00 3.00646728e+00 | 1.11403462e+01 -2.96700038e+00 3.00646728e+00 7 -1.02299716e+01 6.93288350e+00 6.70955343e+00 | -1.02299716e+01 6.93288350e+00 6.70955343e+00 8 -1.08577521e+01 -6.69793489e+00 -6.94066419e+00 | -1.08577521e+01 -6.69793489e+00 -6.94066419e+00 9 9.94737761e+00 2.73205178e+00 -2.77535651e+00 | 9.94737761e+00 2.73205178e+00 -2.77535651e+00 10 1.11403462e+01 -2.96700038e+00 3.00646728e+00 | 1.11403462e+01 -2.96700038e+00 3.00646728e+00 11 -1.02299716e+01 6.93288350e+00 6.70955343e+00 | -1.02299716e+01 6.93288350e+00 6.70955343e+00 12 -1.08577521e+01 -6.69793489e+00 -6.94066419e+00 | -1.08577521e+01 -6.69793489e+00 -6.94066419e+00 13 9.94737761e+00 2.73205178e+00 -2.77535651e+00 | 9.94737761e+00 2.73205178e+00 -2.77535651e+00 14 1.11403462e+01 -2.96700038e+00 3.00646728e+00 | 1.11403462e+01 -2.96700038e+00 3.00646728e+00 15 -1.02299716e+01 6.93288350e+00 6.70955343e+00 | -1.02299716e+01 6.93288350e+00 6.70955343e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-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)) = 65.07647535432972 2^p V(r_1,...,r_N) = 65.0764753543297 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 -9.60649715e+00 -2.87498253e+00 -1.00427582e+01 | -9.60649715e+00 -2.87498253e+00 -1.00427582e+01 1 1.20085799e+01 3.90281857e+00 -1.07375270e+01 | 1.20085799e+01 3.90281857e+00 -1.07375270e+01 2 8.95214342e+00 -4.11575314e+00 1.19136291e+01 | 8.95214342e+00 -4.11575314e+00 1.19136291e+01 3 -1.13542261e+01 3.08791710e+00 8.86665609e+00 | -1.13542261e+01 3.08791710e+00 8.86665609e+00 4 -9.60649715e+00 -2.87498253e+00 -1.00427582e+01 | -9.60649715e+00 -2.87498253e+00 -1.00427582e+01 5 1.20085799e+01 3.90281857e+00 -1.07375270e+01 | 1.20085799e+01 3.90281857e+00 -1.07375270e+01 6 8.95214342e+00 -4.11575314e+00 1.19136291e+01 | 8.95214342e+00 -4.11575314e+00 1.19136291e+01 7 -1.13542261e+01 3.08791710e+00 8.86665609e+00 | -1.13542261e+01 3.08791710e+00 8.86665609e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-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)) = 58.17090568375045 2^p V(r_1,...,r_N) = 58.170905683750455 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 -7.59125502e+00 -1.09361760e+01 2.22475208e+00 | -7.59125502e+00 -1.09361760e+01 2.22475208e+00 1 9.05467195e+00 9.76751283e+00 2.23456121e+00 | 9.05467195e+00 9.76751283e+00 2.23456121e+00 2 9.19445178e+00 -7.40949124e+00 -4.96652130e-01 | 9.19445178e+00 -7.40949124e+00 -4.96652130e-01 3 -1.06578687e+01 8.57815443e+00 -3.96266116e+00 | -1.06578687e+01 8.57815443e+00 -3.96266116e+00 4 -7.59125502e+00 -1.09361760e+01 2.22475208e+00 | -7.59125502e+00 -1.09361760e+01 2.22475208e+00 5 9.05467195e+00 9.76751283e+00 2.23456121e+00 | 9.05467195e+00 9.76751283e+00 2.23456121e+00 6 9.19445178e+00 -7.40949124e+00 -4.96652130e-01 | 9.19445178e+00 -7.40949124e+00 -4.96652130e-01 7 -1.06578687e+01 8.57815443e+00 -3.96266116e+00 | -1.06578687e+01 8.57815443e+00 -3.96266116e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = TTT (Configuration in file "config-MoS-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)) = 757.1913215744547 2^p V(r_1,...,r_N) = 757.1913215744556 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 -1.61893164e+02 1.68798311e+02 4.11413163e+01 | -1.61893164e+02 1.68798311e+02 4.11413163e+01 1 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 | 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 2 4.07011310e+01 1.75972186e+01 -2.29332778e+01 | 4.07011310e+01 1.75972186e+01 -2.29332778e+01 3 -1.99553098e+01 -3.12095354e+01 3.18631779e+01 | -1.99553098e+01 -3.12095354e+01 3.18631779e+01 4 -1.61893164e+02 1.68798311e+02 4.11413163e+01 | -1.61893164e+02 1.68798311e+02 4.11413163e+01 5 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 | 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 6 4.07011310e+01 1.75972186e+01 -2.29332778e+01 | 4.07011310e+01 1.75972186e+01 -2.29332778e+01 7 -1.99553098e+01 -3.12095354e+01 3.18631779e+01 | -1.99553098e+01 -3.12095354e+01 3.18631779e+01 8 -1.61893164e+02 1.68798311e+02 4.11413163e+01 | -1.61893164e+02 1.68798311e+02 4.11413163e+01 9 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 | 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 10 4.07011310e+01 1.75972186e+01 -2.29332778e+01 | 4.07011310e+01 1.75972186e+01 -2.29332778e+01 11 -1.99553098e+01 -3.12095354e+01 3.18631779e+01 | -1.99553098e+01 -3.12095354e+01 3.18631779e+01 12 -1.61893164e+02 1.68798311e+02 4.11413163e+01 | -1.61893164e+02 1.68798311e+02 4.11413163e+01 13 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 | 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 14 4.07011310e+01 1.75972186e+01 -2.29332778e+01 | 4.07011310e+01 1.75972186e+01 -2.29332778e+01 15 -1.99553098e+01 -3.12095354e+01 3.18631779e+01 | -1.99553098e+01 -3.12095354e+01 3.18631779e+01 16 -1.61893164e+02 1.68798311e+02 4.11413163e+01 | -1.61893164e+02 1.68798311e+02 4.11413163e+01 17 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 | 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 18 4.07011310e+01 1.75972186e+01 -2.29332778e+01 | 4.07011310e+01 1.75972186e+01 -2.29332778e+01 19 -1.99553098e+01 -3.12095354e+01 3.18631779e+01 | -1.99553098e+01 -3.12095354e+01 3.18631779e+01 20 -1.61893164e+02 1.68798311e+02 4.11413163e+01 | -1.61893164e+02 1.68798311e+02 4.11413163e+01 21 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 | 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 22 4.07011310e+01 1.75972186e+01 -2.29332778e+01 | 4.07011310e+01 1.75972186e+01 -2.29332778e+01 23 -1.99553098e+01 -3.12095354e+01 3.18631779e+01 | -1.99553098e+01 -3.12095354e+01 3.18631779e+01 24 -1.61893164e+02 1.68798311e+02 4.11413163e+01 | -1.61893164e+02 1.68798311e+02 4.11413163e+01 25 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 | 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 26 4.07011310e+01 1.75972186e+01 -2.29332778e+01 | 4.07011310e+01 1.75972186e+01 -2.29332778e+01 27 -1.99553098e+01 -3.12095354e+01 3.18631779e+01 | -1.99553098e+01 -3.12095354e+01 3.18631779e+01 28 -1.61893164e+02 1.68798311e+02 4.11413163e+01 | -1.61893164e+02 1.68798311e+02 4.11413163e+01 29 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 | 1.41147343e+02 -1.55185994e+02 -5.00712164e+01 30 4.07011310e+01 1.75972186e+01 -2.29332778e+01 | 4.07011310e+01 1.75972186e+01 -2.29332778e+01 31 -1.99553098e+01 -3.12095354e+01 3.18631779e+01 | -1.99553098e+01 -3.12095354e+01 3.18631779e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = TTF (Configuration in file "config-MoS-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)) = 142.95981934819952 2^p V(r_1,...,r_N) = 142.95981934819994 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 -6.74735369e+01 -6.15791770e+01 -5.07671377e+01 | -6.74735369e+01 -6.15791770e+01 -5.07671377e+01 1 6.16589265e+01 5.56754016e+01 -2.23635565e+01 | 6.16589265e+01 5.56754016e+01 -2.23635565e+01 2 2.48968601e+01 -7.43176706e+00 3.01974851e+01 | 2.48968601e+01 -7.43176706e+00 3.01974851e+01 3 -1.90822497e+01 1.33355424e+01 4.29332091e+01 | -1.90822497e+01 1.33355424e+01 4.29332091e+01 4 -6.74735369e+01 -6.15791770e+01 -5.07671377e+01 | -6.74735369e+01 -6.15791770e+01 -5.07671377e+01 5 6.16589265e+01 5.56754016e+01 -2.23635565e+01 | 6.16589265e+01 5.56754016e+01 -2.23635565e+01 6 2.48968601e+01 -7.43176706e+00 3.01974851e+01 | 2.48968601e+01 -7.43176706e+00 3.01974851e+01 7 -1.90822497e+01 1.33355424e+01 4.29332091e+01 | -1.90822497e+01 1.33355424e+01 4.29332091e+01 8 -6.74735369e+01 -6.15791770e+01 -5.07671377e+01 | -6.74735369e+01 -6.15791770e+01 -5.07671377e+01 9 6.16589265e+01 5.56754016e+01 -2.23635565e+01 | 6.16589265e+01 5.56754016e+01 -2.23635565e+01 10 2.48968601e+01 -7.43176706e+00 3.01974851e+01 | 2.48968601e+01 -7.43176706e+00 3.01974851e+01 11 -1.90822497e+01 1.33355424e+01 4.29332091e+01 | -1.90822497e+01 1.33355424e+01 4.29332091e+01 12 -6.74735369e+01 -6.15791770e+01 -5.07671377e+01 | -6.74735369e+01 -6.15791770e+01 -5.07671377e+01 13 6.16589265e+01 5.56754016e+01 -2.23635565e+01 | 6.16589265e+01 5.56754016e+01 -2.23635565e+01 14 2.48968601e+01 -7.43176706e+00 3.01974851e+01 | 2.48968601e+01 -7.43176706e+00 3.01974851e+01 15 -1.90822497e+01 1.33355424e+01 4.29332091e+01 | -1.90822497e+01 1.33355424e+01 4.29332091e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = TFT (Configuration in file "config-MoS-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)) = 56.04810918107931 2^p V(r_1,...,r_N) = 56.048109181079134 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.68398698e+00 -3.76612938e+01 -1.39978267e+01 | -8.68398698e+00 -3.76612938e+01 -1.39978267e+01 1 1.75077093e+01 2.43317332e+01 -2.09209830e+01 | 1.75077093e+01 2.43317332e+01 -2.09209830e+01 2 3.68102547e+01 -5.10241353e+01 8.94739411e+00 | 3.68102547e+01 -5.10241353e+01 8.94739411e+00 3 -4.56339770e+01 6.43536959e+01 2.59714155e+01 | -4.56339770e+01 6.43536959e+01 2.59714155e+01 4 -8.68398698e+00 -3.76612938e+01 -1.39978267e+01 | -8.68398698e+00 -3.76612938e+01 -1.39978267e+01 5 1.75077093e+01 2.43317332e+01 -2.09209830e+01 | 1.75077093e+01 2.43317332e+01 -2.09209830e+01 6 3.68102547e+01 -5.10241353e+01 8.94739411e+00 | 3.68102547e+01 -5.10241353e+01 8.94739411e+00 7 -4.56339770e+01 6.43536959e+01 2.59714155e+01 | -4.56339770e+01 6.43536959e+01 2.59714155e+01 8 -8.68398698e+00 -3.76612938e+01 -1.39978267e+01 | -8.68398698e+00 -3.76612938e+01 -1.39978267e+01 9 1.75077093e+01 2.43317332e+01 -2.09209830e+01 | 1.75077093e+01 2.43317332e+01 -2.09209830e+01 10 3.68102547e+01 -5.10241353e+01 8.94739411e+00 | 3.68102547e+01 -5.10241353e+01 8.94739411e+00 11 -4.56339770e+01 6.43536959e+01 2.59714155e+01 | -4.56339770e+01 6.43536959e+01 2.59714155e+01 12 -8.68398698e+00 -3.76612938e+01 -1.39978267e+01 | -8.68398698e+00 -3.76612938e+01 -1.39978267e+01 13 1.75077093e+01 2.43317332e+01 -2.09209830e+01 | 1.75077093e+01 2.43317332e+01 -2.09209830e+01 14 3.68102547e+01 -5.10241353e+01 8.94739411e+00 | 3.68102547e+01 -5.10241353e+01 8.94739411e+00 15 -4.56339770e+01 6.43536959e+01 2.59714155e+01 | -4.56339770e+01 6.43536959e+01 2.59714155e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = TFF (Configuration in file "config-MoS-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)) = 18.04269737094711 2^p V(r_1,...,r_N) = 18.04269737094711 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 -1.38666388e+01 -2.50573052e+01 -1.09062305e+01 | -1.38666388e+01 -2.50573052e+01 -1.09062305e+01 1 6.10038535e+01 2.31973525e+01 -6.43054368e+01 | 6.10038535e+01 2.31973525e+01 -6.43054368e+01 2 5.05808112e+00 -1.43102204e+01 1.05034777e+01 | 5.05808112e+00 -1.43102204e+01 1.05034777e+01 3 -5.21952958e+01 1.61701730e+01 6.47081897e+01 | -5.21952958e+01 1.61701730e+01 6.47081897e+01 4 -1.38666388e+01 -2.50573052e+01 -1.09062305e+01 | -1.38666388e+01 -2.50573052e+01 -1.09062305e+01 5 6.10038535e+01 2.31973525e+01 -6.43054368e+01 | 6.10038535e+01 2.31973525e+01 -6.43054368e+01 6 5.05808112e+00 -1.43102204e+01 1.05034777e+01 | 5.05808112e+00 -1.43102204e+01 1.05034777e+01 7 -5.21952958e+01 1.61701730e+01 6.47081897e+01 | -5.21952958e+01 1.61701730e+01 6.47081897e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = FTT (Configuration in file "config-MoS-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)) = 120.28622546975036 2^p V(r_1,...,r_N) = 120.28622546975052 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 -1.01437399e+02 -5.07685068e+01 -2.77358848e+01 | -1.01437399e+02 -5.07685068e+01 -2.77358848e+01 1 7.99356469e+01 6.12478790e+01 -1.61160934e+01 | 7.99356469e+01 6.12478790e+01 -1.61160934e+01 2 7.91068944e+01 1.80506590e+01 3.39889539e+01 | 7.91068944e+01 1.80506590e+01 3.39889539e+01 3 -5.76051428e+01 -2.85300312e+01 9.86302427e+00 | -5.76051428e+01 -2.85300312e+01 9.86302427e+00 4 -1.01437399e+02 -5.07685068e+01 -2.77358848e+01 | -1.01437399e+02 -5.07685068e+01 -2.77358848e+01 5 7.99356469e+01 6.12478790e+01 -1.61160934e+01 | 7.99356469e+01 6.12478790e+01 -1.61160934e+01 6 7.91068944e+01 1.80506590e+01 3.39889539e+01 | 7.91068944e+01 1.80506590e+01 3.39889539e+01 7 -5.76051428e+01 -2.85300312e+01 9.86302427e+00 | -5.76051428e+01 -2.85300312e+01 9.86302427e+00 8 -1.01437399e+02 -5.07685068e+01 -2.77358848e+01 | -1.01437399e+02 -5.07685068e+01 -2.77358848e+01 9 7.99356469e+01 6.12478790e+01 -1.61160934e+01 | 7.99356469e+01 6.12478790e+01 -1.61160934e+01 10 7.91068944e+01 1.80506590e+01 3.39889539e+01 | 7.91068944e+01 1.80506590e+01 3.39889539e+01 11 -5.76051428e+01 -2.85300312e+01 9.86302427e+00 | -5.76051428e+01 -2.85300312e+01 9.86302427e+00 12 -1.01437399e+02 -5.07685068e+01 -2.77358848e+01 | -1.01437399e+02 -5.07685068e+01 -2.77358848e+01 13 7.99356469e+01 6.12478790e+01 -1.61160934e+01 | 7.99356469e+01 6.12478790e+01 -1.61160934e+01 14 7.91068944e+01 1.80506590e+01 3.39889539e+01 | 7.91068944e+01 1.80506590e+01 3.39889539e+01 15 -5.76051428e+01 -2.85300312e+01 9.86302427e+00 | -5.76051428e+01 -2.85300312e+01 9.86302427e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = FTF (Configuration in file "config-MoS-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 148.65469206263097 2^p V(r_1,...,r_N) = 148.65469206263103 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 -2.34579869e+02 2.24039644e+02 -6.32950566e+01 | -2.34579869e+02 2.24039644e+02 -6.32950566e+01 1 2.27167094e+02 -1.90294344e+02 -4.30339599e+01 | 2.27167094e+02 -1.90294344e+02 -4.30339599e+01 2 5.32859993e+01 2.09035459e+01 4.77777818e+01 | 5.32859993e+01 2.09035459e+01 4.77777818e+01 3 -4.58732242e+01 -5.46488460e+01 5.85512347e+01 | -4.58732242e+01 -5.46488460e+01 5.85512347e+01 4 -2.34579869e+02 2.24039644e+02 -6.32950566e+01 | -2.34579869e+02 2.24039644e+02 -6.32950566e+01 5 2.27167094e+02 -1.90294344e+02 -4.30339599e+01 | 2.27167094e+02 -1.90294344e+02 -4.30339599e+01 6 5.32859993e+01 2.09035459e+01 4.77777818e+01 | 5.32859993e+01 2.09035459e+01 4.77777818e+01 7 -4.58732242e+01 -5.46488460e+01 5.85512347e+01 | -4.58732242e+01 -5.46488460e+01 5.85512347e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo S, PBC = FFT (Configuration in file "config-MoS-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)) = 136.33297268362242 2^p V(r_1,...,r_N) = 136.33297268362242 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 -1.34426543e+02 -6.54148772e+01 -1.97590916e+02 | -1.34426543e+02 -6.54148772e+01 -1.97590916e+02 1 3.11862380e+01 2.30795666e+01 -4.65661683e+00 | 3.11862380e+01 2.30795666e+01 -4.65661683e+00 2 1.64221068e+02 -8.31375735e+01 1.27581701e+02 | 1.64221068e+02 -8.31375735e+01 1.27581701e+02 3 -6.09807630e+01 1.25472884e+02 7.46658321e+01 | -6.09807630e+01 1.25472884e+02 7.46658321e+01 4 -1.34426543e+02 -6.54148772e+01 -1.97590916e+02 | -1.34426543e+02 -6.54148772e+01 -1.97590916e+02 5 3.11862380e+01 2.30795666e+01 -4.65661683e+00 | 3.11862380e+01 2.30795666e+01 -4.65661683e+00 6 1.64221068e+02 -8.31375735e+01 1.27581701e+02 | 1.64221068e+02 -8.31375735e+01 1.27581701e+02 7 -6.09807630e+01 1.25472884e+02 7.46658321e+01 | -6.09807630e+01 1.25472884e+02 7.46658321e+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.