!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 Supported species : C Fe Mn Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -126.23915975492255 2^p V(r_1,...,r_N) = -126.23915975492244 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 1.30985998e+01 -1.87199218e+00 3.20720507e+00 | 1.30985998e+01 -1.87199218e+00 3.20720507e+00 1 -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 | -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 2 -5.06722213e+00 -5.54923747e+00 4.44085937e+00 | -5.06722213e+00 -5.54923747e+00 4.44085937e+00 3 -4.30121571e+00 1.20664808e+01 -5.05997093e+00 | -4.30121571e+00 1.20664808e+01 -5.05997093e+00 4 1.30985998e+01 -1.87199218e+00 3.20720507e+00 | 1.30985998e+01 -1.87199218e+00 3.20720507e+00 5 -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 | -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 6 -5.06722213e+00 -5.54923747e+00 4.44085937e+00 | -5.06722213e+00 -5.54923747e+00 4.44085937e+00 7 -4.30121571e+00 1.20664808e+01 -5.05997093e+00 | -4.30121571e+00 1.20664808e+01 -5.05997093e+00 8 1.30985998e+01 -1.87199218e+00 3.20720507e+00 | 1.30985998e+01 -1.87199218e+00 3.20720507e+00 9 -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 | -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 10 -5.06722213e+00 -5.54923747e+00 4.44085937e+00 | -5.06722213e+00 -5.54923747e+00 4.44085937e+00 11 -4.30121571e+00 1.20664808e+01 -5.05997093e+00 | -4.30121571e+00 1.20664808e+01 -5.05997093e+00 12 1.30985998e+01 -1.87199218e+00 3.20720507e+00 | 1.30985998e+01 -1.87199218e+00 3.20720507e+00 13 -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 | -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 14 -5.06722213e+00 -5.54923747e+00 4.44085937e+00 | -5.06722213e+00 -5.54923747e+00 4.44085937e+00 15 -4.30121571e+00 1.20664808e+01 -5.05997093e+00 | -4.30121571e+00 1.20664808e+01 -5.05997093e+00 16 1.30985998e+01 -1.87199218e+00 3.20720507e+00 | 1.30985998e+01 -1.87199218e+00 3.20720507e+00 17 -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 | -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 18 -5.06722213e+00 -5.54923747e+00 4.44085937e+00 | -5.06722213e+00 -5.54923747e+00 4.44085937e+00 19 -4.30121571e+00 1.20664808e+01 -5.05997093e+00 | -4.30121571e+00 1.20664808e+01 -5.05997093e+00 20 1.30985998e+01 -1.87199218e+00 3.20720507e+00 | 1.30985998e+01 -1.87199218e+00 3.20720507e+00 21 -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 | -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 22 -5.06722213e+00 -5.54923747e+00 4.44085937e+00 | -5.06722213e+00 -5.54923747e+00 4.44085937e+00 23 -4.30121571e+00 1.20664808e+01 -5.05997093e+00 | -4.30121571e+00 1.20664808e+01 -5.05997093e+00 24 1.30985998e+01 -1.87199218e+00 3.20720507e+00 | 1.30985998e+01 -1.87199218e+00 3.20720507e+00 25 -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 | -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 26 -5.06722213e+00 -5.54923747e+00 4.44085937e+00 | -5.06722213e+00 -5.54923747e+00 4.44085937e+00 27 -4.30121571e+00 1.20664808e+01 -5.05997093e+00 | -4.30121571e+00 1.20664808e+01 -5.05997093e+00 28 1.30985998e+01 -1.87199218e+00 3.20720507e+00 | 1.30985998e+01 -1.87199218e+00 3.20720507e+00 29 -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 | -3.73016200e+00 -4.64525114e+00 -2.58809351e+00 30 -5.06722213e+00 -5.54923747e+00 4.44085937e+00 | -5.06722213e+00 -5.54923747e+00 4.44085937e+00 31 -4.30121571e+00 1.20664808e+01 -5.05997093e+00 | -4.30121571e+00 1.20664808e+01 -5.05997093e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -51.029071309569424 2^p V(r_1,...,r_N) = -51.02907130956937 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 5.38628395e+00 8.39092600e+00 -1.48944872e+01 | 5.38628395e+00 8.39092600e+00 -1.48944872e+01 1 1.57423752e+01 -1.68653964e+01 1.27348386e+01 | 1.57423752e+01 -1.68653964e+01 1.27348386e+01 2 -2.00753437e+01 -2.39962539e+00 1.28004438e+01 | -2.00753437e+01 -2.39962539e+00 1.28004438e+01 3 -1.05331542e+00 1.08740958e+01 -1.06407952e+01 | -1.05331542e+00 1.08740958e+01 -1.06407952e+01 4 5.38628395e+00 8.39092600e+00 -1.48944872e+01 | 5.38628395e+00 8.39092600e+00 -1.48944872e+01 5 1.57423752e+01 -1.68653964e+01 1.27348386e+01 | 1.57423752e+01 -1.68653964e+01 1.27348386e+01 6 -2.00753437e+01 -2.39962539e+00 1.28004438e+01 | -2.00753437e+01 -2.39962539e+00 1.28004438e+01 7 -1.05331542e+00 1.08740958e+01 -1.06407952e+01 | -1.05331542e+00 1.08740958e+01 -1.06407952e+01 8 5.38628395e+00 8.39092600e+00 -1.48944872e+01 | 5.38628395e+00 8.39092600e+00 -1.48944872e+01 9 1.57423752e+01 -1.68653964e+01 1.27348386e+01 | 1.57423752e+01 -1.68653964e+01 1.27348386e+01 10 -2.00753437e+01 -2.39962539e+00 1.28004438e+01 | -2.00753437e+01 -2.39962539e+00 1.28004438e+01 11 -1.05331542e+00 1.08740958e+01 -1.06407952e+01 | -1.05331542e+00 1.08740958e+01 -1.06407952e+01 12 5.38628395e+00 8.39092600e+00 -1.48944872e+01 | 5.38628395e+00 8.39092600e+00 -1.48944872e+01 13 1.57423752e+01 -1.68653964e+01 1.27348386e+01 | 1.57423752e+01 -1.68653964e+01 1.27348386e+01 14 -2.00753437e+01 -2.39962539e+00 1.28004438e+01 | -2.00753437e+01 -2.39962539e+00 1.28004438e+01 15 -1.05331542e+00 1.08740958e+01 -1.06407952e+01 | -1.05331542e+00 1.08740958e+01 -1.06407952e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -38.11789249970356 2^p V(r_1,...,r_N) = -38.11789249970349 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 5.15588187e-01 -8.23513948e-01 -4.07429734e+00 | 5.15588187e-01 -8.23513948e-01 -4.07429734e+00 1 -3.66596036e+00 1.99930272e-01 6.73406116e+00 | -3.66596036e+00 1.99930272e-01 6.73406116e+00 2 -2.47544808e+00 -2.09027131e+00 1.49602506e+00 | -2.47544808e+00 -2.09027131e+00 1.49602506e+00 3 5.62582025e+00 2.71385498e+00 -4.15578888e+00 | 5.62582025e+00 2.71385498e+00 -4.15578888e+00 4 5.15588187e-01 -8.23513948e-01 -4.07429734e+00 | 5.15588187e-01 -8.23513948e-01 -4.07429734e+00 5 -3.66596036e+00 1.99930272e-01 6.73406116e+00 | -3.66596036e+00 1.99930272e-01 6.73406116e+00 6 -2.47544808e+00 -2.09027131e+00 1.49602506e+00 | -2.47544808e+00 -2.09027131e+00 1.49602506e+00 7 5.62582025e+00 2.71385498e+00 -4.15578888e+00 | 5.62582025e+00 2.71385498e+00 -4.15578888e+00 8 5.15588187e-01 -8.23513948e-01 -4.07429734e+00 | 5.15588187e-01 -8.23513948e-01 -4.07429734e+00 9 -3.66596036e+00 1.99930272e-01 6.73406116e+00 | -3.66596036e+00 1.99930272e-01 6.73406116e+00 10 -2.47544808e+00 -2.09027131e+00 1.49602506e+00 | -2.47544808e+00 -2.09027131e+00 1.49602506e+00 11 5.62582025e+00 2.71385498e+00 -4.15578888e+00 | 5.62582025e+00 2.71385498e+00 -4.15578888e+00 12 5.15588187e-01 -8.23513948e-01 -4.07429734e+00 | 5.15588187e-01 -8.23513948e-01 -4.07429734e+00 13 -3.66596036e+00 1.99930272e-01 6.73406116e+00 | -3.66596036e+00 1.99930272e-01 6.73406116e+00 14 -2.47544808e+00 -2.09027131e+00 1.49602506e+00 | -2.47544808e+00 -2.09027131e+00 1.49602506e+00 15 5.62582025e+00 2.71385498e+00 -4.15578888e+00 | 5.62582025e+00 2.71385498e+00 -4.15578888e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -26.153661871079333 2^p V(r_1,...,r_N) = -26.15366187107933 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 5.83873334e+00 7.69308721e+00 -2.02012318e+00 | 5.83873334e+00 7.69308721e+00 -2.02012318e+00 1 5.02502845e+00 -6.04234482e+00 -9.26501945e+00 | 5.02502845e+00 -6.04234482e+00 -9.26501945e+00 2 -4.94789870e+00 6.87550753e+00 4.28749898e+00 | -4.94789870e+00 6.87550753e+00 4.28749898e+00 3 -5.91586309e+00 -8.52624992e+00 6.99764365e+00 | -5.91586309e+00 -8.52624992e+00 6.99764365e+00 4 5.83873334e+00 7.69308721e+00 -2.02012318e+00 | 5.83873334e+00 7.69308721e+00 -2.02012318e+00 5 5.02502845e+00 -6.04234482e+00 -9.26501945e+00 | 5.02502845e+00 -6.04234482e+00 -9.26501945e+00 6 -4.94789870e+00 6.87550753e+00 4.28749898e+00 | -4.94789870e+00 6.87550753e+00 4.28749898e+00 7 -5.91586309e+00 -8.52624992e+00 6.99764365e+00 | -5.91586309e+00 -8.52624992e+00 6.99764365e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -39.46075635666028 2^p V(r_1,...,r_N) = -39.460756356660255 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 7.68781211e+00 1.24623193e+01 6.99335345e+00 | 7.68781211e+00 1.24623193e+01 6.99335345e+00 1 -5.04413915e+00 -4.55149018e+00 7.53735231e+00 | -5.04413915e+00 -4.55149018e+00 7.53735231e+00 2 -8.92838166e+00 -1.38057776e+01 1.06071691e+01 | -8.92838166e+00 -1.38057776e+01 1.06071691e+01 3 6.28470870e+00 5.89494841e+00 -2.51378749e+01 | 6.28470870e+00 5.89494841e+00 -2.51378749e+01 4 7.68781211e+00 1.24623193e+01 6.99335345e+00 | 7.68781211e+00 1.24623193e+01 6.99335345e+00 5 -5.04413915e+00 -4.55149018e+00 7.53735231e+00 | -5.04413915e+00 -4.55149018e+00 7.53735231e+00 6 -8.92838166e+00 -1.38057776e+01 1.06071691e+01 | -8.92838166e+00 -1.38057776e+01 1.06071691e+01 7 6.28470870e+00 5.89494841e+00 -2.51378749e+01 | 6.28470870e+00 5.89494841e+00 -2.51378749e+01 8 7.68781211e+00 1.24623193e+01 6.99335345e+00 | 7.68781211e+00 1.24623193e+01 6.99335345e+00 9 -5.04413915e+00 -4.55149018e+00 7.53735231e+00 | -5.04413915e+00 -4.55149018e+00 7.53735231e+00 10 -8.92838166e+00 -1.38057776e+01 1.06071691e+01 | -8.92838166e+00 -1.38057776e+01 1.06071691e+01 11 6.28470870e+00 5.89494841e+00 -2.51378749e+01 | 6.28470870e+00 5.89494841e+00 -2.51378749e+01 12 7.68781211e+00 1.24623193e+01 6.99335345e+00 | 7.68781211e+00 1.24623193e+01 6.99335345e+00 13 -5.04413915e+00 -4.55149018e+00 7.53735231e+00 | -5.04413915e+00 -4.55149018e+00 7.53735231e+00 14 -8.92838166e+00 -1.38057776e+01 1.06071691e+01 | -8.92838166e+00 -1.38057776e+01 1.06071691e+01 15 6.28470870e+00 5.89494841e+00 -2.51378749e+01 | 6.28470870e+00 5.89494841e+00 -2.51378749e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = -15.807552945389514 2^p V(r_1,...,r_N) = -15.807552945389514 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 -1.94838073e+01 1.26727221e+01 5.03215119e-01 | -1.94838073e+01 1.26727221e+01 5.03215119e-01 1 2.20845995e+01 -3.36860112e+00 6.72895417e+00 | 2.20845995e+01 -3.36860112e+00 6.72895417e+00 2 2.65824131e+00 -1.05235005e+01 -6.29764427e+00 | 2.65824131e+00 -1.05235005e+01 -6.29764427e+00 3 -5.25903349e+00 1.21937950e+00 -9.34525019e-01 | -5.25903349e+00 1.21937950e+00 -9.34525019e-01 4 -1.94838073e+01 1.26727221e+01 5.03215119e-01 | -1.94838073e+01 1.26727221e+01 5.03215119e-01 5 2.20845995e+01 -3.36860112e+00 6.72895417e+00 | 2.20845995e+01 -3.36860112e+00 6.72895417e+00 6 2.65824131e+00 -1.05235005e+01 -6.29764427e+00 | 2.65824131e+00 -1.05235005e+01 -6.29764427e+00 7 -5.25903349e+00 1.21937950e+00 -9.34525019e-01 | -5.25903349e+00 1.21937950e+00 -9.34525019e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = -22.43121429613571 2^p V(r_1,...,r_N) = -22.431214296135696 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 -2.45277957e+00 -1.68444749e+01 -5.56479311e+00 | -2.45277957e+00 -1.68444749e+01 -5.56479311e+00 1 1.10727729e+01 1.79879647e+01 -2.15178332e+01 | 1.10727729e+01 1.79879647e+01 -2.15178332e+01 2 -4.44688997e+00 -1.21784574e+01 1.87059396e+01 | -4.44688997e+00 -1.21784574e+01 1.87059396e+01 3 -4.17310340e+00 1.10349676e+01 8.37668676e+00 | -4.17310340e+00 1.10349676e+01 8.37668676e+00 4 -2.45277957e+00 -1.68444749e+01 -5.56479311e+00 | -2.45277957e+00 -1.68444749e+01 -5.56479311e+00 5 1.10727729e+01 1.79879647e+01 -2.15178332e+01 | 1.10727729e+01 1.79879647e+01 -2.15178332e+01 6 -4.44688997e+00 -1.21784574e+01 1.87059396e+01 | -4.44688997e+00 -1.21784574e+01 1.87059396e+01 7 -4.17310340e+00 1.10349676e+01 8.37668676e+00 | -4.17310340e+00 1.10349676e+01 8.37668676e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 15.294857360494984 2^p V(r_1,...,r_N) = 15.294857360494937 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 -2.27255186e+00 -5.92872512e-01 1.14067928e+01 | -2.27255186e+00 -5.92872512e-01 1.14067928e+01 1 1.21866810e+01 -5.88223625e+00 2.15004946e+01 | 1.21866810e+01 -5.88223625e+00 2.15004946e+01 2 3.13009723e+00 6.29602589e+00 -1.48472449e+01 | 3.13009723e+00 6.29602589e+00 -1.48472449e+01 3 -1.30442264e+01 1.79082871e-01 -1.80600425e+01 | -1.30442264e+01 1.79082871e-01 -1.80600425e+01 4 -2.27255186e+00 -5.92872512e-01 1.14067928e+01 | -2.27255186e+00 -5.92872512e-01 1.14067928e+01 5 1.21866810e+01 -5.88223625e+00 2.15004946e+01 | 1.21866810e+01 -5.88223625e+00 2.15004946e+01 6 3.13009723e+00 6.29602589e+00 -1.48472449e+01 | 3.13009723e+00 6.29602589e+00 -1.48472449e+01 7 -1.30442264e+01 1.79082871e-01 -1.80600425e+01 | -1.30442264e+01 1.79082871e-01 -1.80600425e+01 8 -2.27255186e+00 -5.92872512e-01 1.14067928e+01 | -2.27255186e+00 -5.92872512e-01 1.14067928e+01 9 1.21866810e+01 -5.88223625e+00 2.15004946e+01 | 1.21866810e+01 -5.88223625e+00 2.15004946e+01 10 3.13009723e+00 6.29602589e+00 -1.48472449e+01 | 3.13009723e+00 6.29602589e+00 -1.48472449e+01 11 -1.30442264e+01 1.79082871e-01 -1.80600425e+01 | -1.30442264e+01 1.79082871e-01 -1.80600425e+01 12 -2.27255186e+00 -5.92872512e-01 1.14067928e+01 | -2.27255186e+00 -5.92872512e-01 1.14067928e+01 13 1.21866810e+01 -5.88223625e+00 2.15004946e+01 | 1.21866810e+01 -5.88223625e+00 2.15004946e+01 14 3.13009723e+00 6.29602589e+00 -1.48472449e+01 | 3.13009723e+00 6.29602589e+00 -1.48472449e+01 15 -1.30442264e+01 1.79082871e-01 -1.80600425e+01 | -1.30442264e+01 1.79082871e-01 -1.80600425e+01 16 -2.27255186e+00 -5.92872512e-01 1.14067928e+01 | -2.27255186e+00 -5.92872512e-01 1.14067928e+01 17 1.21866810e+01 -5.88223625e+00 2.15004946e+01 | 1.21866810e+01 -5.88223625e+00 2.15004946e+01 18 3.13009723e+00 6.29602589e+00 -1.48472449e+01 | 3.13009723e+00 6.29602589e+00 -1.48472449e+01 19 -1.30442264e+01 1.79082871e-01 -1.80600425e+01 | -1.30442264e+01 1.79082871e-01 -1.80600425e+01 20 -2.27255186e+00 -5.92872512e-01 1.14067928e+01 | -2.27255186e+00 -5.92872512e-01 1.14067928e+01 21 1.21866810e+01 -5.88223625e+00 2.15004946e+01 | 1.21866810e+01 -5.88223625e+00 2.15004946e+01 22 3.13009723e+00 6.29602589e+00 -1.48472449e+01 | 3.13009723e+00 6.29602589e+00 -1.48472449e+01 23 -1.30442264e+01 1.79082871e-01 -1.80600425e+01 | -1.30442264e+01 1.79082871e-01 -1.80600425e+01 24 -2.27255186e+00 -5.92872512e-01 1.14067928e+01 | -2.27255186e+00 -5.92872512e-01 1.14067928e+01 25 1.21866810e+01 -5.88223625e+00 2.15004946e+01 | 1.21866810e+01 -5.88223625e+00 2.15004946e+01 26 3.13009723e+00 6.29602589e+00 -1.48472449e+01 | 3.13009723e+00 6.29602589e+00 -1.48472449e+01 27 -1.30442264e+01 1.79082871e-01 -1.80600425e+01 | -1.30442264e+01 1.79082871e-01 -1.80600425e+01 28 -2.27255186e+00 -5.92872512e-01 1.14067928e+01 | -2.27255186e+00 -5.92872512e-01 1.14067928e+01 29 1.21866810e+01 -5.88223625e+00 2.15004946e+01 | 1.21866810e+01 -5.88223625e+00 2.15004946e+01 30 3.13009723e+00 6.29602589e+00 -1.48472449e+01 | 3.13009723e+00 6.29602589e+00 -1.48472449e+01 31 -1.30442264e+01 1.79082871e-01 -1.80600425e+01 | -1.30442264e+01 1.79082871e-01 -1.80600425e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 41.69832027828275 2^p V(r_1,...,r_N) = 41.698320278282786 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 -6.75055910e+00 2.08964095e+01 -1.87981717e+01 | -6.75055910e+00 2.08964095e+01 -1.87981717e+01 1 8.53723888e+00 -1.89882922e+01 -1.91475462e+01 | 8.53723888e+00 -1.89882922e+01 -1.91475462e+01 2 -4.47532219e+01 5.34004095e+01 2.41821047e+01 | -4.47532219e+01 5.34004095e+01 2.41821047e+01 3 4.29665422e+01 -5.53085267e+01 1.37636132e+01 | 4.29665422e+01 -5.53085267e+01 1.37636132e+01 4 -6.75055910e+00 2.08964095e+01 -1.87981717e+01 | -6.75055910e+00 2.08964095e+01 -1.87981717e+01 5 8.53723888e+00 -1.89882922e+01 -1.91475462e+01 | 8.53723888e+00 -1.89882922e+01 -1.91475462e+01 6 -4.47532219e+01 5.34004095e+01 2.41821047e+01 | -4.47532219e+01 5.34004095e+01 2.41821047e+01 7 4.29665422e+01 -5.53085267e+01 1.37636132e+01 | 4.29665422e+01 -5.53085267e+01 1.37636132e+01 8 -6.75055910e+00 2.08964095e+01 -1.87981717e+01 | -6.75055910e+00 2.08964095e+01 -1.87981717e+01 9 8.53723888e+00 -1.89882922e+01 -1.91475462e+01 | 8.53723888e+00 -1.89882922e+01 -1.91475462e+01 10 -4.47532219e+01 5.34004095e+01 2.41821047e+01 | -4.47532219e+01 5.34004095e+01 2.41821047e+01 11 4.29665422e+01 -5.53085267e+01 1.37636132e+01 | 4.29665422e+01 -5.53085267e+01 1.37636132e+01 12 -6.75055910e+00 2.08964095e+01 -1.87981717e+01 | -6.75055910e+00 2.08964095e+01 -1.87981717e+01 13 8.53723888e+00 -1.89882922e+01 -1.91475462e+01 | 8.53723888e+00 -1.89882922e+01 -1.91475462e+01 14 -4.47532219e+01 5.34004095e+01 2.41821047e+01 | -4.47532219e+01 5.34004095e+01 2.41821047e+01 15 4.29665422e+01 -5.53085267e+01 1.37636132e+01 | 4.29665422e+01 -5.53085267e+01 1.37636132e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 3.983551270951761 2^p V(r_1,...,r_N) = 3.983551270951759 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 1.72816961e+01 -1.88801486e+01 2.12181551e+01 | 1.72816961e+01 -1.88801486e+01 2.12181551e+01 1 4.06324837e+00 1.60556463e+01 1.45662106e+01 | 4.06324837e+00 1.60556463e+01 1.45662106e+01 2 -1.36517870e+01 -1.46332125e+01 -1.89674910e+01 | -1.36517870e+01 -1.46332125e+01 -1.89674910e+01 3 -7.69315743e+00 1.74577148e+01 -1.68168747e+01 | -7.69315743e+00 1.74577148e+01 -1.68168747e+01 4 1.72816961e+01 -1.88801486e+01 2.12181551e+01 | 1.72816961e+01 -1.88801486e+01 2.12181551e+01 5 4.06324837e+00 1.60556463e+01 1.45662106e+01 | 4.06324837e+00 1.60556463e+01 1.45662106e+01 6 -1.36517870e+01 -1.46332125e+01 -1.89674910e+01 | -1.36517870e+01 -1.46332125e+01 -1.89674910e+01 7 -7.69315743e+00 1.74577148e+01 -1.68168747e+01 | -7.69315743e+00 1.74577148e+01 -1.68168747e+01 8 1.72816961e+01 -1.88801486e+01 2.12181551e+01 | 1.72816961e+01 -1.88801486e+01 2.12181551e+01 9 4.06324837e+00 1.60556463e+01 1.45662106e+01 | 4.06324837e+00 1.60556463e+01 1.45662106e+01 10 -1.36517870e+01 -1.46332125e+01 -1.89674910e+01 | -1.36517870e+01 -1.46332125e+01 -1.89674910e+01 11 -7.69315743e+00 1.74577148e+01 -1.68168747e+01 | -7.69315743e+00 1.74577148e+01 -1.68168747e+01 12 1.72816961e+01 -1.88801486e+01 2.12181551e+01 | 1.72816961e+01 -1.88801486e+01 2.12181551e+01 13 4.06324837e+00 1.60556463e+01 1.45662106e+01 | 4.06324837e+00 1.60556463e+01 1.45662106e+01 14 -1.36517870e+01 -1.46332125e+01 -1.89674910e+01 | -1.36517870e+01 -1.46332125e+01 -1.89674910e+01 15 -7.69315743e+00 1.74577148e+01 -1.68168747e+01 | -7.69315743e+00 1.74577148e+01 -1.68168747e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = -15.590101407754956 2^p V(r_1,...,r_N) = -15.590101407754952 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 2.43290442e+00 -6.37671651e+00 -1.18181758e+01 | 2.43290442e+00 -6.37671651e+00 -1.18181758e+01 1 6.52499414e+00 3.25609551e+00 -9.82126121e+00 | 6.52499414e+00 3.25609551e+00 -9.82126121e+00 2 -2.36574464e+00 -5.42732241e+00 6.93421661e+00 | -2.36574464e+00 -5.42732241e+00 6.93421661e+00 3 -6.59215392e+00 8.54794341e+00 1.47052204e+01 | -6.59215392e+00 8.54794341e+00 1.47052204e+01 4 2.43290442e+00 -6.37671651e+00 -1.18181758e+01 | 2.43290442e+00 -6.37671651e+00 -1.18181758e+01 5 6.52499414e+00 3.25609551e+00 -9.82126121e+00 | 6.52499414e+00 3.25609551e+00 -9.82126121e+00 6 -2.36574464e+00 -5.42732241e+00 6.93421661e+00 | -2.36574464e+00 -5.42732241e+00 6.93421661e+00 7 -6.59215392e+00 8.54794341e+00 1.47052204e+01 | -6.59215392e+00 8.54794341e+00 1.47052204e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -28.071742714653386 2^p V(r_1,...,r_N) = -28.071742714653414 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 -1.06500719e+01 1.79794662e+00 -1.90737760e-01 | -1.06500719e+01 1.79794662e+00 -1.90737760e-01 1 1.11910184e+01 -8.42441868e+00 -7.75962671e+00 | 1.11910184e+01 -8.42441868e+00 -7.75962671e+00 2 1.20821221e+01 1.06003894e+00 6.59685447e+00 | 1.20821221e+01 1.06003894e+00 6.59685447e+00 3 -1.26230686e+01 5.56643311e+00 1.35351001e+00 | -1.26230686e+01 5.56643311e+00 1.35351001e+00 4 -1.06500719e+01 1.79794662e+00 -1.90737760e-01 | -1.06500719e+01 1.79794662e+00 -1.90737760e-01 5 1.11910184e+01 -8.42441868e+00 -7.75962671e+00 | 1.11910184e+01 -8.42441868e+00 -7.75962671e+00 6 1.20821221e+01 1.06003894e+00 6.59685447e+00 | 1.20821221e+01 1.06003894e+00 6.59685447e+00 7 -1.26230686e+01 5.56643311e+00 1.35351001e+00 | -1.26230686e+01 5.56643311e+00 1.35351001e+00 8 -1.06500719e+01 1.79794662e+00 -1.90737760e-01 | -1.06500719e+01 1.79794662e+00 -1.90737760e-01 9 1.11910184e+01 -8.42441868e+00 -7.75962671e+00 | 1.11910184e+01 -8.42441868e+00 -7.75962671e+00 10 1.20821221e+01 1.06003894e+00 6.59685447e+00 | 1.20821221e+01 1.06003894e+00 6.59685447e+00 11 -1.26230686e+01 5.56643311e+00 1.35351001e+00 | -1.26230686e+01 5.56643311e+00 1.35351001e+00 12 -1.06500719e+01 1.79794662e+00 -1.90737760e-01 | -1.06500719e+01 1.79794662e+00 -1.90737760e-01 13 1.11910184e+01 -8.42441868e+00 -7.75962671e+00 | 1.11910184e+01 -8.42441868e+00 -7.75962671e+00 14 1.20821221e+01 1.06003894e+00 6.59685447e+00 | 1.20821221e+01 1.06003894e+00 6.59685447e+00 15 -1.26230686e+01 5.56643311e+00 1.35351001e+00 | -1.26230686e+01 5.56643311e+00 1.35351001e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = -7.842715505522454 2^p V(r_1,...,r_N) = -7.842715505522461 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 -1.00871023e+01 5.94223531e+00 -1.61015378e+01 | -1.00871023e+01 5.94223531e+00 -1.61015378e+01 1 1.17052507e+01 3.06934807e+00 -1.51006876e+01 | 1.17052507e+01 3.06934807e+00 -1.51006876e+01 2 1.03351807e+01 -2.96913660e+00 1.56692364e+01 | 1.03351807e+01 -2.96913660e+00 1.56692364e+01 3 -1.19533290e+01 -6.04244678e+00 1.55329891e+01 | -1.19533290e+01 -6.04244678e+00 1.55329891e+01 4 -1.00871023e+01 5.94223531e+00 -1.61015378e+01 | -1.00871023e+01 5.94223531e+00 -1.61015378e+01 5 1.17052507e+01 3.06934807e+00 -1.51006876e+01 | 1.17052507e+01 3.06934807e+00 -1.51006876e+01 6 1.03351807e+01 -2.96913660e+00 1.56692364e+01 | 1.03351807e+01 -2.96913660e+00 1.56692364e+01 7 -1.19533290e+01 -6.04244678e+00 1.55329891e+01 | -1.19533290e+01 -6.04244678e+00 1.55329891e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.37411961552167 2^p V(r_1,...,r_N) = -17.37411961552168 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 -6.63424962e+00 -9.80077756e+00 2.69146215e+00 | -6.63424962e+00 -9.80077756e+00 2.69146215e+00 1 1.27267317e+01 7.80696188e+00 4.07992148e+00 | 1.27267317e+01 7.80696188e+00 4.07992148e+00 2 2.45665081e+00 -3.01881499e+00 -2.71486224e+00 | 2.45665081e+00 -3.01881499e+00 -2.71486224e+00 3 -8.54913290e+00 5.01263066e+00 -4.05652139e+00 | -8.54913290e+00 5.01263066e+00 -4.05652139e+00 4 -6.63424962e+00 -9.80077756e+00 2.69146215e+00 | -6.63424962e+00 -9.80077756e+00 2.69146215e+00 5 1.27267317e+01 7.80696188e+00 4.07992148e+00 | 1.27267317e+01 7.80696188e+00 4.07992148e+00 6 2.45665081e+00 -3.01881499e+00 -2.71486224e+00 | 2.45665081e+00 -3.01881499e+00 -2.71486224e+00 7 -8.54913290e+00 5.01263066e+00 -4.05652139e+00 | -8.54913290e+00 5.01263066e+00 -4.05652139e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 186.2764617197607 2^p V(r_1,...,r_N) = 186.27646171976102 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 -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 | -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 1 7.41404494e+01 -1.67621490e+02 1.65358394e+02 | 7.41404494e+01 -1.67621490e+02 1.65358394e+02 2 4.55490769e+01 1.28908715e+02 -3.49919195e+01 | 4.55490769e+01 1.28908715e+02 -3.49919195e+01 3 5.17187009e+01 4.31791179e+01 -2.25191145e+01 | 5.17187009e+01 4.31791179e+01 -2.25191145e+01 4 -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 | -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 5 7.41404494e+01 -1.67621490e+02 1.65358394e+02 | 7.41404494e+01 -1.67621490e+02 1.65358394e+02 6 4.55490769e+01 1.28908715e+02 -3.49919195e+01 | 4.55490769e+01 1.28908715e+02 -3.49919195e+01 7 5.17187009e+01 4.31791179e+01 -2.25191145e+01 | 5.17187009e+01 4.31791179e+01 -2.25191145e+01 8 -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 | -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 9 7.41404494e+01 -1.67621490e+02 1.65358394e+02 | 7.41404494e+01 -1.67621490e+02 1.65358394e+02 10 4.55490769e+01 1.28908715e+02 -3.49919195e+01 | 4.55490769e+01 1.28908715e+02 -3.49919195e+01 11 5.17187009e+01 4.31791179e+01 -2.25191145e+01 | 5.17187009e+01 4.31791179e+01 -2.25191145e+01 12 -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 | -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 13 7.41404494e+01 -1.67621490e+02 1.65358394e+02 | 7.41404494e+01 -1.67621490e+02 1.65358394e+02 14 4.55490769e+01 1.28908715e+02 -3.49919195e+01 | 4.55490769e+01 1.28908715e+02 -3.49919195e+01 15 5.17187009e+01 4.31791179e+01 -2.25191145e+01 | 5.17187009e+01 4.31791179e+01 -2.25191145e+01 16 -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 | -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 17 7.41404494e+01 -1.67621490e+02 1.65358394e+02 | 7.41404494e+01 -1.67621490e+02 1.65358394e+02 18 4.55490769e+01 1.28908715e+02 -3.49919195e+01 | 4.55490769e+01 1.28908715e+02 -3.49919195e+01 19 5.17187009e+01 4.31791179e+01 -2.25191145e+01 | 5.17187009e+01 4.31791179e+01 -2.25191145e+01 20 -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 | -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 21 7.41404494e+01 -1.67621490e+02 1.65358394e+02 | 7.41404494e+01 -1.67621490e+02 1.65358394e+02 22 4.55490769e+01 1.28908715e+02 -3.49919195e+01 | 4.55490769e+01 1.28908715e+02 -3.49919195e+01 23 5.17187009e+01 4.31791179e+01 -2.25191145e+01 | 5.17187009e+01 4.31791179e+01 -2.25191145e+01 24 -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 | -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 25 7.41404494e+01 -1.67621490e+02 1.65358394e+02 | 7.41404494e+01 -1.67621490e+02 1.65358394e+02 26 4.55490769e+01 1.28908715e+02 -3.49919195e+01 | 4.55490769e+01 1.28908715e+02 -3.49919195e+01 27 5.17187009e+01 4.31791179e+01 -2.25191145e+01 | 5.17187009e+01 4.31791179e+01 -2.25191145e+01 28 -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 | -1.71408227e+02 -4.46634313e+00 -1.07847360e+02 29 7.41404494e+01 -1.67621490e+02 1.65358394e+02 | 7.41404494e+01 -1.67621490e+02 1.65358394e+02 30 4.55490769e+01 1.28908715e+02 -3.49919195e+01 | 4.55490769e+01 1.28908715e+02 -3.49919195e+01 31 5.17187009e+01 4.31791179e+01 -2.25191145e+01 | 5.17187009e+01 4.31791179e+01 -2.25191145e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62.51002195327899 2^p V(r_1,...,r_N) = 62.51002195327935 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 7.26033454e+00 -4.89485012e+00 -1.64961440e+01 | 7.26033454e+00 -4.89485012e+00 -1.64961440e+01 1 -4.65561066e+00 5.59858286e+00 -1.88819646e+01 | -4.65561066e+00 5.59858286e+00 -1.88819646e+01 2 -5.17070058e+00 -2.92948747e+00 2.03438221e+01 | -5.17070058e+00 -2.92948747e+00 2.03438221e+01 3 2.56597670e+00 2.22575473e+00 1.50342865e+01 | 2.56597670e+00 2.22575473e+00 1.50342865e+01 4 7.26033454e+00 -4.89485012e+00 -1.64961440e+01 | 7.26033454e+00 -4.89485012e+00 -1.64961440e+01 5 -4.65561066e+00 5.59858286e+00 -1.88819646e+01 | -4.65561066e+00 5.59858286e+00 -1.88819646e+01 6 -5.17070058e+00 -2.92948747e+00 2.03438221e+01 | -5.17070058e+00 -2.92948747e+00 2.03438221e+01 7 2.56597670e+00 2.22575473e+00 1.50342865e+01 | 2.56597670e+00 2.22575473e+00 1.50342865e+01 8 7.26033454e+00 -4.89485012e+00 -1.64961440e+01 | 7.26033454e+00 -4.89485012e+00 -1.64961440e+01 9 -4.65561066e+00 5.59858286e+00 -1.88819646e+01 | -4.65561066e+00 5.59858286e+00 -1.88819646e+01 10 -5.17070058e+00 -2.92948747e+00 2.03438221e+01 | -5.17070058e+00 -2.92948747e+00 2.03438221e+01 11 2.56597670e+00 2.22575473e+00 1.50342865e+01 | 2.56597670e+00 2.22575473e+00 1.50342865e+01 12 7.26033454e+00 -4.89485012e+00 -1.64961440e+01 | 7.26033454e+00 -4.89485012e+00 -1.64961440e+01 13 -4.65561066e+00 5.59858286e+00 -1.88819646e+01 | -4.65561066e+00 5.59858286e+00 -1.88819646e+01 14 -5.17070058e+00 -2.92948747e+00 2.03438221e+01 | -5.17070058e+00 -2.92948747e+00 2.03438221e+01 15 2.56597670e+00 2.22575473e+00 1.50342865e+01 | 2.56597670e+00 2.22575473e+00 1.50342865e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 86.00560585664606 2^p V(r_1,...,r_N) = 86.00560585664607 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 7.40464509e+00 -1.88035652e+01 -4.58911196e+00 | 7.40464509e+00 -1.88035652e+01 -4.58911196e+00 1 -1.32065284e+01 2.07713312e+01 -1.90121048e+01 | -1.32065284e+01 2.07713312e+01 -1.90121048e+01 2 -8.55403373e+00 -2.62872782e+01 7.93828853e+00 | -8.55403373e+00 -2.62872782e+01 7.93828853e+00 3 1.43559170e+01 2.43195122e+01 1.56629282e+01 | 1.43559170e+01 2.43195122e+01 1.56629282e+01 4 7.40464509e+00 -1.88035652e+01 -4.58911196e+00 | 7.40464509e+00 -1.88035652e+01 -4.58911196e+00 5 -1.32065284e+01 2.07713312e+01 -1.90121048e+01 | -1.32065284e+01 2.07713312e+01 -1.90121048e+01 6 -8.55403373e+00 -2.62872782e+01 7.93828853e+00 | -8.55403373e+00 -2.62872782e+01 7.93828853e+00 7 1.43559170e+01 2.43195122e+01 1.56629282e+01 | 1.43559170e+01 2.43195122e+01 1.56629282e+01 8 7.40464509e+00 -1.88035652e+01 -4.58911196e+00 | 7.40464509e+00 -1.88035652e+01 -4.58911196e+00 9 -1.32065284e+01 2.07713312e+01 -1.90121048e+01 | -1.32065284e+01 2.07713312e+01 -1.90121048e+01 10 -8.55403373e+00 -2.62872782e+01 7.93828853e+00 | -8.55403373e+00 -2.62872782e+01 7.93828853e+00 11 1.43559170e+01 2.43195122e+01 1.56629282e+01 | 1.43559170e+01 2.43195122e+01 1.56629282e+01 12 7.40464509e+00 -1.88035652e+01 -4.58911196e+00 | 7.40464509e+00 -1.88035652e+01 -4.58911196e+00 13 -1.32065284e+01 2.07713312e+01 -1.90121048e+01 | -1.32065284e+01 2.07713312e+01 -1.90121048e+01 14 -8.55403373e+00 -2.62872782e+01 7.93828853e+00 | -8.55403373e+00 -2.62872782e+01 7.93828853e+00 15 1.43559170e+01 2.43195122e+01 1.56629282e+01 | 1.43559170e+01 2.43195122e+01 1.56629282e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43.59865516484779 2^p V(r_1,...,r_N) = 43.59865516484779 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 1.72102102e+01 -2.11828165e+01 -1.84251448e+01 | 1.72102102e+01 -2.11828165e+01 -1.84251448e+01 1 -9.55743453e+00 1.95900896e+01 -1.45565196e+01 | -9.55743453e+00 1.95900896e+01 -1.45565196e+01 2 -1.76119147e+01 -3.50640039e+01 1.65698892e+01 | -1.76119147e+01 -3.50640039e+01 1.65698892e+01 3 9.95913907e+00 3.66567307e+01 1.64117752e+01 | 9.95913907e+00 3.66567307e+01 1.64117752e+01 4 1.72102102e+01 -2.11828165e+01 -1.84251448e+01 | 1.72102102e+01 -2.11828165e+01 -1.84251448e+01 5 -9.55743453e+00 1.95900896e+01 -1.45565196e+01 | -9.55743453e+00 1.95900896e+01 -1.45565196e+01 6 -1.76119147e+01 -3.50640039e+01 1.65698892e+01 | -1.76119147e+01 -3.50640039e+01 1.65698892e+01 7 9.95913907e+00 3.66567307e+01 1.64117752e+01 | 9.95913907e+00 3.66567307e+01 1.64117752e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 107.9649003092654 2^p V(r_1,...,r_N) = 107.96490030926537 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 -3.55944635e+01 -1.46485312e+01 -5.99918590e+00 | -3.55944635e+01 -1.46485312e+01 -5.99918590e+00 1 3.57205088e+01 6.83940452e+00 -1.87605234e+01 | 3.57205088e+01 6.83940452e+00 -1.87605234e+01 2 2.63822049e+01 -2.10299268e+00 1.46316339e+01 | 2.63822049e+01 -2.10299268e+00 1.46316339e+01 3 -2.65082502e+01 9.91211939e+00 1.01280753e+01 | -2.65082502e+01 9.91211939e+00 1.01280753e+01 4 -3.55944635e+01 -1.46485312e+01 -5.99918590e+00 | -3.55944635e+01 -1.46485312e+01 -5.99918590e+00 5 3.57205088e+01 6.83940452e+00 -1.87605234e+01 | 3.57205088e+01 6.83940452e+00 -1.87605234e+01 6 2.63822049e+01 -2.10299268e+00 1.46316339e+01 | 2.63822049e+01 -2.10299268e+00 1.46316339e+01 7 -2.65082502e+01 9.91211939e+00 1.01280753e+01 | -2.65082502e+01 9.91211939e+00 1.01280753e+01 8 -3.55944635e+01 -1.46485312e+01 -5.99918590e+00 | -3.55944635e+01 -1.46485312e+01 -5.99918590e+00 9 3.57205088e+01 6.83940452e+00 -1.87605234e+01 | 3.57205088e+01 6.83940452e+00 -1.87605234e+01 10 2.63822049e+01 -2.10299268e+00 1.46316339e+01 | 2.63822049e+01 -2.10299268e+00 1.46316339e+01 11 -2.65082502e+01 9.91211939e+00 1.01280753e+01 | -2.65082502e+01 9.91211939e+00 1.01280753e+01 12 -3.55944635e+01 -1.46485312e+01 -5.99918590e+00 | -3.55944635e+01 -1.46485312e+01 -5.99918590e+00 13 3.57205088e+01 6.83940452e+00 -1.87605234e+01 | 3.57205088e+01 6.83940452e+00 -1.87605234e+01 14 2.63822049e+01 -2.10299268e+00 1.46316339e+01 | 2.63822049e+01 -2.10299268e+00 1.46316339e+01 15 -2.65082502e+01 9.91211939e+00 1.01280753e+01 | -2.65082502e+01 9.91211939e+00 1.01280753e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.42734549020471 2^p V(r_1,...,r_N) = 41.42734549020465 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 -1.91367482e+01 -4.18452300e+00 -1.72047157e+01 | -1.91367482e+01 -4.18452300e+00 -1.72047157e+01 1 1.95873415e+01 -9.56017576e+00 -1.81831664e+01 | 1.95873415e+01 -9.56017576e+00 -1.81831664e+01 2 1.77082973e+01 8.69554486e+00 1.44451610e+01 | 1.77082973e+01 8.69554486e+00 1.44451610e+01 3 -1.81588905e+01 5.04915391e+00 2.09427211e+01 | -1.81588905e+01 5.04915391e+00 2.09427211e+01 4 -1.91367482e+01 -4.18452300e+00 -1.72047157e+01 | -1.91367482e+01 -4.18452300e+00 -1.72047157e+01 5 1.95873415e+01 -9.56017576e+00 -1.81831664e+01 | 1.95873415e+01 -9.56017576e+00 -1.81831664e+01 6 1.77082973e+01 8.69554486e+00 1.44451610e+01 | 1.77082973e+01 8.69554486e+00 1.44451610e+01 7 -1.81588905e+01 5.04915391e+00 2.09427211e+01 | -1.81588905e+01 5.04915391e+00 2.09427211e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.44828484637636 2^p V(r_1,...,r_N) = 45.44828484637638 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 -2.95826629e+01 -1.77160929e+01 -2.09423859e+01 | -2.95826629e+01 -1.77160929e+01 -2.09423859e+01 1 2.56010365e+01 2.60871257e+01 -1.43410559e+01 | 2.56010365e+01 2.60871257e+01 -1.43410559e+01 2 1.87901918e+01 -3.11605055e+01 2.48383236e+01 | 1.87901918e+01 -3.11605055e+01 2.48383236e+01 3 -1.48085654e+01 2.27894727e+01 1.04451182e+01 | -1.48085654e+01 2.27894727e+01 1.04451182e+01 4 -2.95826629e+01 -1.77160929e+01 -2.09423859e+01 | -2.95826629e+01 -1.77160929e+01 -2.09423859e+01 5 2.56010365e+01 2.60871257e+01 -1.43410559e+01 | 2.56010365e+01 2.60871257e+01 -1.43410559e+01 6 1.87901918e+01 -3.11605055e+01 2.48383236e+01 | 1.87901918e+01 -3.11605055e+01 2.48383236e+01 7 -1.48085654e+01 2.27894727e+01 1.04451182e+01 | -1.48085654e+01 2.27894727e+01 1.04451182e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 855.4958339993804 2^p V(r_1,...,r_N) = 855.4958339993796 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 -2.32477918e+02 1.48626546e+02 1.16663495e+02 | -2.32477918e+02 1.48626546e+02 1.16663495e+02 1 3.31938225e+02 -1.67980302e+02 1.75680598e+02 | 3.31938225e+02 -1.67980302e+02 1.75680598e+02 2 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 | 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 3 -1.88855877e+02 9.40219044e+01 -1.87247194e+02 | -1.88855877e+02 9.40219044e+01 -1.87247194e+02 4 -2.32477918e+02 1.48626546e+02 1.16663495e+02 | -2.32477918e+02 1.48626546e+02 1.16663495e+02 5 3.31938225e+02 -1.67980302e+02 1.75680598e+02 | 3.31938225e+02 -1.67980302e+02 1.75680598e+02 6 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 | 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 7 -1.88855877e+02 9.40219044e+01 -1.87247194e+02 | -1.88855877e+02 9.40219044e+01 -1.87247194e+02 8 -2.32477918e+02 1.48626546e+02 1.16663495e+02 | -2.32477918e+02 1.48626546e+02 1.16663495e+02 9 3.31938225e+02 -1.67980302e+02 1.75680598e+02 | 3.31938225e+02 -1.67980302e+02 1.75680598e+02 10 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 | 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 11 -1.88855877e+02 9.40219044e+01 -1.87247194e+02 | -1.88855877e+02 9.40219044e+01 -1.87247194e+02 12 -2.32477918e+02 1.48626546e+02 1.16663495e+02 | -2.32477918e+02 1.48626546e+02 1.16663495e+02 13 3.31938225e+02 -1.67980302e+02 1.75680598e+02 | 3.31938225e+02 -1.67980302e+02 1.75680598e+02 14 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 | 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 15 -1.88855877e+02 9.40219044e+01 -1.87247194e+02 | -1.88855877e+02 9.40219044e+01 -1.87247194e+02 16 -2.32477918e+02 1.48626546e+02 1.16663495e+02 | -2.32477918e+02 1.48626546e+02 1.16663495e+02 17 3.31938225e+02 -1.67980302e+02 1.75680598e+02 | 3.31938225e+02 -1.67980302e+02 1.75680598e+02 18 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 | 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 19 -1.88855877e+02 9.40219044e+01 -1.87247194e+02 | -1.88855877e+02 9.40219044e+01 -1.87247194e+02 20 -2.32477918e+02 1.48626546e+02 1.16663495e+02 | -2.32477918e+02 1.48626546e+02 1.16663495e+02 21 3.31938225e+02 -1.67980302e+02 1.75680598e+02 | 3.31938225e+02 -1.67980302e+02 1.75680598e+02 22 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 | 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 23 -1.88855877e+02 9.40219044e+01 -1.87247194e+02 | -1.88855877e+02 9.40219044e+01 -1.87247194e+02 24 -2.32477918e+02 1.48626546e+02 1.16663495e+02 | -2.32477918e+02 1.48626546e+02 1.16663495e+02 25 3.31938225e+02 -1.67980302e+02 1.75680598e+02 | 3.31938225e+02 -1.67980302e+02 1.75680598e+02 26 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 | 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 27 -1.88855877e+02 9.40219044e+01 -1.87247194e+02 | -1.88855877e+02 9.40219044e+01 -1.87247194e+02 28 -2.32477918e+02 1.48626546e+02 1.16663495e+02 | -2.32477918e+02 1.48626546e+02 1.16663495e+02 29 3.31938225e+02 -1.67980302e+02 1.75680598e+02 | 3.31938225e+02 -1.67980302e+02 1.75680598e+02 30 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 | 8.93955691e+01 -7.46681479e+01 -1.05096900e+02 31 -1.88855877e+02 9.40219044e+01 -1.87247194e+02 | -1.88855877e+02 9.40219044e+01 -1.87247194e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 1326.8120964976208 2^p V(r_1,...,r_N) = 1326.8120964976204 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 -2.65499963e+02 -8.21829062e+02 -4.31979382e+02 | -2.65499963e+02 -8.21829062e+02 -4.31979382e+02 1 4.85920402e+02 4.58982506e+02 -6.89545749e+01 | 4.85920402e+02 4.58982506e+02 -6.89545749e+01 2 -4.23283992e+02 -3.27696579e+02 7.61178129e+01 | -4.23283992e+02 -3.27696579e+02 7.61178129e+01 3 2.02863553e+02 6.90543135e+02 4.24816144e+02 | 2.02863553e+02 6.90543135e+02 4.24816144e+02 4 -2.65499963e+02 -8.21829062e+02 -4.31979382e+02 | -2.65499963e+02 -8.21829062e+02 -4.31979382e+02 5 4.85920402e+02 4.58982506e+02 -6.89545749e+01 | 4.85920402e+02 4.58982506e+02 -6.89545749e+01 6 -4.23283992e+02 -3.27696579e+02 7.61178129e+01 | -4.23283992e+02 -3.27696579e+02 7.61178129e+01 7 2.02863553e+02 6.90543135e+02 4.24816144e+02 | 2.02863553e+02 6.90543135e+02 4.24816144e+02 8 -2.65499963e+02 -8.21829062e+02 -4.31979382e+02 | -2.65499963e+02 -8.21829062e+02 -4.31979382e+02 9 4.85920402e+02 4.58982506e+02 -6.89545749e+01 | 4.85920402e+02 4.58982506e+02 -6.89545749e+01 10 -4.23283992e+02 -3.27696579e+02 7.61178129e+01 | -4.23283992e+02 -3.27696579e+02 7.61178129e+01 11 2.02863553e+02 6.90543135e+02 4.24816144e+02 | 2.02863553e+02 6.90543135e+02 4.24816144e+02 12 -2.65499963e+02 -8.21829062e+02 -4.31979382e+02 | -2.65499963e+02 -8.21829062e+02 -4.31979382e+02 13 4.85920402e+02 4.58982506e+02 -6.89545749e+01 | 4.85920402e+02 4.58982506e+02 -6.89545749e+01 14 -4.23283992e+02 -3.27696579e+02 7.61178129e+01 | -4.23283992e+02 -3.27696579e+02 7.61178129e+01 15 2.02863553e+02 6.90543135e+02 4.24816144e+02 | 2.02863553e+02 6.90543135e+02 4.24816144e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 454.2006663391024 2^p V(r_1,...,r_N) = 454.20066633910216 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 1.12690382e+02 -1.47105096e+02 2.42647218e+02 | 1.12690382e+02 -1.47105096e+02 2.42647218e+02 1 -3.37243633e+01 6.23240346e+01 3.72144225e+01 | -3.37243633e+01 6.23240346e+01 3.72144225e+01 2 -1.43806123e+02 -1.34995267e+02 -1.26032774e+02 | -1.43806123e+02 -1.34995267e+02 -1.26032774e+02 3 6.48401039e+01 2.19776328e+02 -1.53828867e+02 | 6.48401039e+01 2.19776328e+02 -1.53828867e+02 4 1.12690382e+02 -1.47105096e+02 2.42647218e+02 | 1.12690382e+02 -1.47105096e+02 2.42647218e+02 5 -3.37243633e+01 6.23240346e+01 3.72144225e+01 | -3.37243633e+01 6.23240346e+01 3.72144225e+01 6 -1.43806123e+02 -1.34995267e+02 -1.26032774e+02 | -1.43806123e+02 -1.34995267e+02 -1.26032774e+02 7 6.48401039e+01 2.19776328e+02 -1.53828867e+02 | 6.48401039e+01 2.19776328e+02 -1.53828867e+02 8 1.12690382e+02 -1.47105096e+02 2.42647218e+02 | 1.12690382e+02 -1.47105096e+02 2.42647218e+02 9 -3.37243633e+01 6.23240346e+01 3.72144225e+01 | -3.37243633e+01 6.23240346e+01 3.72144225e+01 10 -1.43806123e+02 -1.34995267e+02 -1.26032774e+02 | -1.43806123e+02 -1.34995267e+02 -1.26032774e+02 11 6.48401039e+01 2.19776328e+02 -1.53828867e+02 | 6.48401039e+01 2.19776328e+02 -1.53828867e+02 12 1.12690382e+02 -1.47105096e+02 2.42647218e+02 | 1.12690382e+02 -1.47105096e+02 2.42647218e+02 13 -3.37243633e+01 6.23240346e+01 3.72144225e+01 | -3.37243633e+01 6.23240346e+01 3.72144225e+01 14 -1.43806123e+02 -1.34995267e+02 -1.26032774e+02 | -1.43806123e+02 -1.34995267e+02 -1.26032774e+02 15 6.48401039e+01 2.19776328e+02 -1.53828867e+02 | 6.48401039e+01 2.19776328e+02 -1.53828867e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 227.0113056502443 2^p V(r_1,...,r_N) = 227.01130565024448 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 -2.02501323e+02 -2.14755026e+02 -1.66776838e+02 | -2.02501323e+02 -2.14755026e+02 -1.66776838e+02 1 1.40182037e+02 2.06510517e+02 -1.68799599e+02 | 1.40182037e+02 2.06510517e+02 -1.68799599e+02 2 1.36598966e+02 -1.31783594e+02 2.26572752e+02 | 1.36598966e+02 -1.31783594e+02 2.26572752e+02 3 -7.42796803e+01 1.40028103e+02 1.09003685e+02 | -7.42796803e+01 1.40028103e+02 1.09003685e+02 4 -2.02501323e+02 -2.14755026e+02 -1.66776838e+02 | -2.02501323e+02 -2.14755026e+02 -1.66776838e+02 5 1.40182037e+02 2.06510517e+02 -1.68799599e+02 | 1.40182037e+02 2.06510517e+02 -1.68799599e+02 6 1.36598966e+02 -1.31783594e+02 2.26572752e+02 | 1.36598966e+02 -1.31783594e+02 2.26572752e+02 7 -7.42796803e+01 1.40028103e+02 1.09003685e+02 | -7.42796803e+01 1.40028103e+02 1.09003685e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 766.0215514688724 2^p V(r_1,...,r_N) = 766.0215514688728 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 -1.88428319e+02 -2.22131424e+02 -3.96840492e+02 | -1.88428319e+02 -2.22131424e+02 -3.96840492e+02 1 8.23404747e+01 -2.61101285e+02 -3.72590182e+02 | 8.23404747e+01 -2.61101285e+02 -3.72590182e+02 2 1.30589638e+02 2.68609799e+02 4.44587369e+02 | 1.30589638e+02 2.68609799e+02 4.44587369e+02 3 -2.45017941e+01 2.14622909e+02 3.24843306e+02 | -2.45017941e+01 2.14622909e+02 3.24843306e+02 4 -1.88428319e+02 -2.22131424e+02 -3.96840492e+02 | -1.88428319e+02 -2.22131424e+02 -3.96840492e+02 5 8.23404747e+01 -2.61101285e+02 -3.72590182e+02 | 8.23404747e+01 -2.61101285e+02 -3.72590182e+02 6 1.30589638e+02 2.68609799e+02 4.44587369e+02 | 1.30589638e+02 2.68609799e+02 4.44587369e+02 7 -2.45017941e+01 2.14622909e+02 3.24843306e+02 | -2.45017941e+01 2.14622909e+02 3.24843306e+02 8 -1.88428319e+02 -2.22131424e+02 -3.96840492e+02 | -1.88428319e+02 -2.22131424e+02 -3.96840492e+02 9 8.23404747e+01 -2.61101285e+02 -3.72590182e+02 | 8.23404747e+01 -2.61101285e+02 -3.72590182e+02 10 1.30589638e+02 2.68609799e+02 4.44587369e+02 | 1.30589638e+02 2.68609799e+02 4.44587369e+02 11 -2.45017941e+01 2.14622909e+02 3.24843306e+02 | -2.45017941e+01 2.14622909e+02 3.24843306e+02 12 -1.88428319e+02 -2.22131424e+02 -3.96840492e+02 | -1.88428319e+02 -2.22131424e+02 -3.96840492e+02 13 8.23404747e+01 -2.61101285e+02 -3.72590182e+02 | 8.23404747e+01 -2.61101285e+02 -3.72590182e+02 14 1.30589638e+02 2.68609799e+02 4.44587369e+02 | 1.30589638e+02 2.68609799e+02 4.44587369e+02 15 -2.45017941e+01 2.14622909e+02 3.24843306e+02 | -2.45017941e+01 2.14622909e+02 3.24843306e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 257.9270899446758 2^p V(r_1,...,r_N) = 257.92708994467563 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 -2.64473224e+02 2.66696670e+02 -1.09715827e+02 | -2.64473224e+02 2.66696670e+02 -1.09715827e+02 1 2.62942550e+02 -1.99886334e+02 -1.87476589e+02 | 2.62942550e+02 -1.99886334e+02 -1.87476589e+02 2 1.21498740e+02 -3.89838681e+01 1.61806693e+02 | 1.21498740e+02 -3.89838681e+01 1.61806693e+02 3 -1.19968066e+02 -2.78264685e+01 1.35385722e+02 | -1.19968066e+02 -2.78264685e+01 1.35385722e+02 4 -2.64473224e+02 2.66696670e+02 -1.09715827e+02 | -2.64473224e+02 2.66696670e+02 -1.09715827e+02 5 2.62942550e+02 -1.99886334e+02 -1.87476589e+02 | 2.62942550e+02 -1.99886334e+02 -1.87476589e+02 6 1.21498740e+02 -3.89838681e+01 1.61806693e+02 | 1.21498740e+02 -3.89838681e+01 1.61806693e+02 7 -1.19968066e+02 -2.78264685e+01 1.35385722e+02 | -1.19968066e+02 -2.78264685e+01 1.35385722e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 100.7832606805563 2^p V(r_1,...,r_N) = 100.78326068055617 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 -8.79422668e+01 -1.13098277e+02 6.51072307e+01 | -8.79422668e+01 -1.13098277e+02 6.51072307e+01 1 9.17044185e+01 7.95013807e+01 1.32013280e+01 | 9.17044185e+01 7.95013807e+01 1.32013280e+01 2 6.94164837e+01 -7.54749572e+01 -5.26259159e+01 | 6.94164837e+01 -7.54749572e+01 -5.26259159e+01 3 -7.31786354e+01 1.09071853e+02 -2.56826428e+01 | -7.31786354e+01 1.09071853e+02 -2.56826428e+01 4 -8.79422668e+01 -1.13098277e+02 6.51072307e+01 | -8.79422668e+01 -1.13098277e+02 6.51072307e+01 5 9.17044185e+01 7.95013807e+01 1.32013280e+01 | 9.17044185e+01 7.95013807e+01 1.32013280e+01 6 6.94164837e+01 -7.54749572e+01 -5.26259159e+01 | 6.94164837e+01 -7.54749572e+01 -5.26259159e+01 7 -7.31786354e+01 1.09071853e+02 -2.56826428e+01 | -7.31786354e+01 1.09071853e+02 -2.56826428e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Mn Si, PBC = TTT (Configuration in file "config-CFeMnSi-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)) = 353.4360184676798 2^p V(r_1,...,r_N) = 353.43601846767945 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 -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 | -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 1 -7.00625931e+00 -2.54830312e+01 7.38737222e+01 | -7.00625931e+00 -2.54830312e+01 7.38737222e+01 2 1.56440320e+01 1.98761504e+01 -4.35380331e+01 | 1.56440320e+01 1.98761504e+01 -4.35380331e+01 3 5.73697710e+00 1.72162621e+01 1.82344538e+00 | 5.73697710e+00 1.72162621e+01 1.82344538e+00 4 -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 | -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 5 -7.00625931e+00 -2.54830312e+01 7.38737222e+01 | -7.00625931e+00 -2.54830312e+01 7.38737222e+01 6 1.56440320e+01 1.98761504e+01 -4.35380331e+01 | 1.56440320e+01 1.98761504e+01 -4.35380331e+01 7 5.73697710e+00 1.72162621e+01 1.82344538e+00 | 5.73697710e+00 1.72162621e+01 1.82344538e+00 8 -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 | -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 9 -7.00625931e+00 -2.54830312e+01 7.38737222e+01 | -7.00625931e+00 -2.54830312e+01 7.38737222e+01 10 1.56440320e+01 1.98761504e+01 -4.35380331e+01 | 1.56440320e+01 1.98761504e+01 -4.35380331e+01 11 5.73697710e+00 1.72162621e+01 1.82344538e+00 | 5.73697710e+00 1.72162621e+01 1.82344538e+00 12 -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 | -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 13 -7.00625931e+00 -2.54830312e+01 7.38737222e+01 | -7.00625931e+00 -2.54830312e+01 7.38737222e+01 14 1.56440320e+01 1.98761504e+01 -4.35380331e+01 | 1.56440320e+01 1.98761504e+01 -4.35380331e+01 15 5.73697710e+00 1.72162621e+01 1.82344538e+00 | 5.73697710e+00 1.72162621e+01 1.82344538e+00 16 -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 | -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 17 -7.00625931e+00 -2.54830312e+01 7.38737222e+01 | -7.00625931e+00 -2.54830312e+01 7.38737222e+01 18 1.56440320e+01 1.98761504e+01 -4.35380331e+01 | 1.56440320e+01 1.98761504e+01 -4.35380331e+01 19 5.73697710e+00 1.72162621e+01 1.82344538e+00 | 5.73697710e+00 1.72162621e+01 1.82344538e+00 20 -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 | -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 21 -7.00625931e+00 -2.54830312e+01 7.38737222e+01 | -7.00625931e+00 -2.54830312e+01 7.38737222e+01 22 1.56440320e+01 1.98761504e+01 -4.35380331e+01 | 1.56440320e+01 1.98761504e+01 -4.35380331e+01 23 5.73697710e+00 1.72162621e+01 1.82344538e+00 | 5.73697710e+00 1.72162621e+01 1.82344538e+00 24 -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 | -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 25 -7.00625931e+00 -2.54830312e+01 7.38737222e+01 | -7.00625931e+00 -2.54830312e+01 7.38737222e+01 26 1.56440320e+01 1.98761504e+01 -4.35380331e+01 | 1.56440320e+01 1.98761504e+01 -4.35380331e+01 27 5.73697710e+00 1.72162621e+01 1.82344538e+00 | 5.73697710e+00 1.72162621e+01 1.82344538e+00 28 -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 | -1.43747498e+01 -1.16093813e+01 -3.21591344e+01 29 -7.00625931e+00 -2.54830312e+01 7.38737222e+01 | -7.00625931e+00 -2.54830312e+01 7.38737222e+01 30 1.56440320e+01 1.98761504e+01 -4.35380331e+01 | 1.56440320e+01 1.98761504e+01 -4.35380331e+01 31 5.73697710e+00 1.72162621e+01 1.82344538e+00 | 5.73697710e+00 1.72162621e+01 1.82344538e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Mn Si, PBC = TTF (Configuration in file "config-CFeMnSi-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)) = 118.67662803495247 2^p V(r_1,...,r_N) = 118.67662803495244 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 -7.87112743e+00 -3.67258333e+00 -1.68837672e+01 | -7.87112743e+00 -3.67258333e+00 -1.68837672e+01 1 4.60836101e+00 -3.26772518e+00 -3.43906996e+01 | 4.60836101e+00 -3.26772518e+00 -3.43906996e+01 2 -6.32843281e+00 2.19509105e+01 1.96346175e+01 | -6.32843281e+00 2.19509105e+01 1.96346175e+01 3 9.59119922e+00 -1.50106019e+01 3.16398492e+01 | 9.59119922e+00 -1.50106019e+01 3.16398492e+01 4 -7.87112743e+00 -3.67258333e+00 -1.68837672e+01 | -7.87112743e+00 -3.67258333e+00 -1.68837672e+01 5 4.60836101e+00 -3.26772518e+00 -3.43906996e+01 | 4.60836101e+00 -3.26772518e+00 -3.43906996e+01 6 -6.32843281e+00 2.19509105e+01 1.96346175e+01 | -6.32843281e+00 2.19509105e+01 1.96346175e+01 7 9.59119922e+00 -1.50106019e+01 3.16398492e+01 | 9.59119922e+00 -1.50106019e+01 3.16398492e+01 8 -7.87112743e+00 -3.67258333e+00 -1.68837672e+01 | -7.87112743e+00 -3.67258333e+00 -1.68837672e+01 9 4.60836101e+00 -3.26772518e+00 -3.43906996e+01 | 4.60836101e+00 -3.26772518e+00 -3.43906996e+01 10 -6.32843281e+00 2.19509105e+01 1.96346175e+01 | -6.32843281e+00 2.19509105e+01 1.96346175e+01 11 9.59119922e+00 -1.50106019e+01 3.16398492e+01 | 9.59119922e+00 -1.50106019e+01 3.16398492e+01 12 -7.87112743e+00 -3.67258333e+00 -1.68837672e+01 | -7.87112743e+00 -3.67258333e+00 -1.68837672e+01 13 4.60836101e+00 -3.26772518e+00 -3.43906996e+01 | 4.60836101e+00 -3.26772518e+00 -3.43906996e+01 14 -6.32843281e+00 2.19509105e+01 1.96346175e+01 | -6.32843281e+00 2.19509105e+01 1.96346175e+01 15 9.59119922e+00 -1.50106019e+01 3.16398492e+01 | 9.59119922e+00 -1.50106019e+01 3.16398492e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Mn Si, PBC = TFT (Configuration in file "config-CFeMnSi-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)) = 212.7166966822917 2^p V(r_1,...,r_N) = 212.71669668229197 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 -4.25435610e+01 -7.48187679e+01 -7.53673038e+01 | -4.25435610e+01 -7.48187679e+01 -7.53673038e+01 1 8.49819916e+01 7.65505248e+00 -5.99255847e+00 | 8.49819916e+01 7.65505248e+00 -5.99255847e+00 2 -1.87081047e+01 -6.44987492e+01 3.42356788e+01 | -1.87081047e+01 -6.44987492e+01 3.42356788e+01 3 -2.37303260e+01 1.31662465e+02 4.71241834e+01 | -2.37303260e+01 1.31662465e+02 4.71241834e+01 4 -4.25435610e+01 -7.48187679e+01 -7.53673038e+01 | -4.25435610e+01 -7.48187679e+01 -7.53673038e+01 5 8.49819916e+01 7.65505248e+00 -5.99255847e+00 | 8.49819916e+01 7.65505248e+00 -5.99255847e+00 6 -1.87081047e+01 -6.44987492e+01 3.42356788e+01 | -1.87081047e+01 -6.44987492e+01 3.42356788e+01 7 -2.37303260e+01 1.31662465e+02 4.71241834e+01 | -2.37303260e+01 1.31662465e+02 4.71241834e+01 8 -4.25435610e+01 -7.48187679e+01 -7.53673038e+01 | -4.25435610e+01 -7.48187679e+01 -7.53673038e+01 9 8.49819916e+01 7.65505248e+00 -5.99255847e+00 | 8.49819916e+01 7.65505248e+00 -5.99255847e+00 10 -1.87081047e+01 -6.44987492e+01 3.42356788e+01 | -1.87081047e+01 -6.44987492e+01 3.42356788e+01 11 -2.37303260e+01 1.31662465e+02 4.71241834e+01 | -2.37303260e+01 1.31662465e+02 4.71241834e+01 12 -4.25435610e+01 -7.48187679e+01 -7.53673038e+01 | -4.25435610e+01 -7.48187679e+01 -7.53673038e+01 13 8.49819916e+01 7.65505248e+00 -5.99255847e+00 | 8.49819916e+01 7.65505248e+00 -5.99255847e+00 14 -1.87081047e+01 -6.44987492e+01 3.42356788e+01 | -1.87081047e+01 -6.44987492e+01 3.42356788e+01 15 -2.37303260e+01 1.31662465e+02 4.71241834e+01 | -2.37303260e+01 1.31662465e+02 4.71241834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Mn Si, PBC = TFF (Configuration in file "config-CFeMnSi-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)) = 62.16849214442627 2^p V(r_1,...,r_N) = 62.16849214442628 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 -4.24795241e+01 7.69250741e+00 -4.55060654e+01 | -4.24795241e+01 7.69250741e+00 -4.55060654e+01 1 2.50045964e+01 -5.93851045e+01 -1.67129600e+01 | 2.50045964e+01 -5.93851045e+01 -1.67129600e+01 2 -4.29691835e+00 -2.27541169e+01 -6.01185387e+00 | -4.29691835e+00 -2.27541169e+01 -6.01185387e+00 3 2.17718460e+01 7.44467139e+01 6.82308793e+01 | 2.17718460e+01 7.44467139e+01 6.82308793e+01 4 -4.24795241e+01 7.69250741e+00 -4.55060654e+01 | -4.24795241e+01 7.69250741e+00 -4.55060654e+01 5 2.50045964e+01 -5.93851045e+01 -1.67129600e+01 | 2.50045964e+01 -5.93851045e+01 -1.67129600e+01 6 -4.29691835e+00 -2.27541169e+01 -6.01185387e+00 | -4.29691835e+00 -2.27541169e+01 -6.01185387e+00 7 2.17718460e+01 7.44467139e+01 6.82308793e+01 | 2.17718460e+01 7.44467139e+01 6.82308793e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Mn Si, PBC = FTT (Configuration in file "config-CFeMnSi-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)) = 297.0387218228646 2^p V(r_1,...,r_N) = 297.03872182286455 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 -1.63962707e+02 -1.08789406e+01 -1.43077253e+02 | -1.63962707e+02 -1.08789406e+01 -1.43077253e+02 1 1.79603745e+00 -2.92980799e+00 5.10946566e-01 | 1.79603745e+00 -2.92980799e+00 5.10946566e-01 2 2.21703427e+02 1.94461705e+01 2.03733913e+02 | 2.21703427e+02 1.94461705e+01 2.03733913e+02 3 -5.95367575e+01 -5.63742189e+00 -6.11676064e+01 | -5.95367575e+01 -5.63742189e+00 -6.11676064e+01 4 -1.63962707e+02 -1.08789406e+01 -1.43077253e+02 | -1.63962707e+02 -1.08789406e+01 -1.43077253e+02 5 1.79603745e+00 -2.92980799e+00 5.10946566e-01 | 1.79603745e+00 -2.92980799e+00 5.10946566e-01 6 2.21703427e+02 1.94461705e+01 2.03733913e+02 | 2.21703427e+02 1.94461705e+01 2.03733913e+02 7 -5.95367575e+01 -5.63742189e+00 -6.11676064e+01 | -5.95367575e+01 -5.63742189e+00 -6.11676064e+01 8 -1.63962707e+02 -1.08789406e+01 -1.43077253e+02 | -1.63962707e+02 -1.08789406e+01 -1.43077253e+02 9 1.79603745e+00 -2.92980799e+00 5.10946566e-01 | 1.79603745e+00 -2.92980799e+00 5.10946566e-01 10 2.21703427e+02 1.94461705e+01 2.03733913e+02 | 2.21703427e+02 1.94461705e+01 2.03733913e+02 11 -5.95367575e+01 -5.63742189e+00 -6.11676064e+01 | -5.95367575e+01 -5.63742189e+00 -6.11676064e+01 12 -1.63962707e+02 -1.08789406e+01 -1.43077253e+02 | -1.63962707e+02 -1.08789406e+01 -1.43077253e+02 13 1.79603745e+00 -2.92980799e+00 5.10946566e-01 | 1.79603745e+00 -2.92980799e+00 5.10946566e-01 14 2.21703427e+02 1.94461705e+01 2.03733913e+02 | 2.21703427e+02 1.94461705e+01 2.03733913e+02 15 -5.95367575e+01 -5.63742189e+00 -6.11676064e+01 | -5.95367575e+01 -5.63742189e+00 -6.11676064e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Mn Si, PBC = FTF (Configuration in file "config-CFeMnSi-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)) = 44.039256719291565 2^p V(r_1,...,r_N) = 44.03925671929157 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 -2.79395570e+01 3.16496436e+01 -6.67316903e+01 | -2.79395570e+01 3.16496436e+01 -6.67316903e+01 1 4.07905155e+01 2.88214543e+01 -2.89663487e+01 | 4.07905155e+01 2.88214543e+01 -2.89663487e+01 2 7.54956184e+00 -2.59552042e+01 2.90235236e+01 | 7.54956184e+00 -2.59552042e+01 2.90235236e+01 3 -2.04005203e+01 -3.45158937e+01 6.66745155e+01 | -2.04005203e+01 -3.45158937e+01 6.66745155e+01 4 -2.79395570e+01 3.16496436e+01 -6.67316903e+01 | -2.79395570e+01 3.16496436e+01 -6.67316903e+01 5 4.07905155e+01 2.88214543e+01 -2.89663487e+01 | 4.07905155e+01 2.88214543e+01 -2.89663487e+01 6 7.54956184e+00 -2.59552042e+01 2.90235236e+01 | 7.54956184e+00 -2.59552042e+01 2.90235236e+01 7 -2.04005203e+01 -3.45158937e+01 6.66745155e+01 | -2.04005203e+01 -3.45158937e+01 6.66745155e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Fe Mn Si, PBC = FFT (Configuration in file "config-CFeMnSi-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)) = 39.16147974507949 2^p V(r_1,...,r_N) = 39.1614797450795 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 1.70494556e+01 -4.97113769e+01 5.83136108e+01 | 1.70494556e+01 -4.97113769e+01 5.83136108e+01 1 -3.29841941e+01 -4.29426256e+01 1.85616111e+01 | -3.29841941e+01 -4.29426256e+01 1.85616111e+01 2 7.48579974e+00 1.56566492e+01 1.29096695e+01 | 7.48579974e+00 1.56566492e+01 1.29096695e+01 3 8.44893874e+00 7.69973533e+01 -8.97848914e+01 | 8.44893874e+00 7.69973533e+01 -8.97848914e+01 4 1.70494556e+01 -4.97113769e+01 5.83136108e+01 | 1.70494556e+01 -4.97113769e+01 5.83136108e+01 5 -3.29841941e+01 -4.29426256e+01 1.85616111e+01 | -3.29841941e+01 -4.29426256e+01 1.85616111e+01 6 7.48579974e+00 1.56566492e+01 1.29096695e+01 | 7.48579974e+00 1.56566492e+01 1.29096695e+01 7 8.44893874e+00 7.69973533e+01 -8.97848914e+01 | 8.44893874e+00 7.69973533e+01 -8.97848914e+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.