!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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) = -126.23915975492243 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) = -51.0290713095694 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) = -38.11789249970354 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) = -26.153661871079326 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) = -39.46075635666031 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) = -15.807552945389526 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) = -22.431214296135703 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) = 15.294857360494996 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) = 41.698320278282765 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) = 3.9835512709517262 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) = -15.590101407754949 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) = -7.84271550552246 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) = 186.27646171976124 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) = 62.51002195327928 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) = 86.00560585664604 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) = 107.96490030926542 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) = 41.427345490204644 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) = 45.44828484637637 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) = 855.4958339993797 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) = 454.2006663391024 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) = 227.0113056502445 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) = 766.0215514688729 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) = 257.92708994467574 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) = 100.7832606805562 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) = 353.4360184676797 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) = 118.67662803495242 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) = 212.71669668229194 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) = 297.03872182286466 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) = 44.039256719291586 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) = 39.16147974507949 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.