Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-08-03 17:30:18) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 Supported species : Cr Fe H Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = -29.336431859741193 2^p V(r_1,...,r_N) = -29.336431859741598 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 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 | 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 1 -1.36345986e+01 1.35427801e+01 2.27629120e+00 | -1.36345986e+01 1.35427801e+01 2.27629120e+00 2 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 | 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 3 4.42005419e+00 1.48576084e+01 7.46621176e+00 | 4.42005419e+00 1.48576084e+01 7.46621176e+00 4 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 | 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 5 -1.36345986e+01 1.35427801e+01 2.27629120e+00 | -1.36345986e+01 1.35427801e+01 2.27629120e+00 6 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 | 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 7 4.42005419e+00 1.48576084e+01 7.46621176e+00 | 4.42005419e+00 1.48576084e+01 7.46621176e+00 8 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 | 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 9 -1.36345986e+01 1.35427801e+01 2.27629120e+00 | -1.36345986e+01 1.35427801e+01 2.27629120e+00 10 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 | 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 11 4.42005419e+00 1.48576084e+01 7.46621176e+00 | 4.42005419e+00 1.48576084e+01 7.46621176e+00 12 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 | 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 13 -1.36345986e+01 1.35427801e+01 2.27629120e+00 | -1.36345986e+01 1.35427801e+01 2.27629120e+00 14 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 | 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 15 4.42005419e+00 1.48576084e+01 7.46621176e+00 | 4.42005419e+00 1.48576084e+01 7.46621176e+00 16 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 | 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 17 -1.36345986e+01 1.35427801e+01 2.27629120e+00 | -1.36345986e+01 1.35427801e+01 2.27629120e+00 18 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 | 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 19 4.42005419e+00 1.48576084e+01 7.46621176e+00 | 4.42005419e+00 1.48576084e+01 7.46621176e+00 20 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 | 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 21 -1.36345986e+01 1.35427801e+01 2.27629120e+00 | -1.36345986e+01 1.35427801e+01 2.27629120e+00 22 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 | 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 23 4.42005419e+00 1.48576084e+01 7.46621176e+00 | 4.42005419e+00 1.48576084e+01 7.46621176e+00 24 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 | 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 25 -1.36345986e+01 1.35427801e+01 2.27629120e+00 | -1.36345986e+01 1.35427801e+01 2.27629120e+00 26 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 | 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 27 4.42005419e+00 1.48576084e+01 7.46621176e+00 | 4.42005419e+00 1.48576084e+01 7.46621176e+00 28 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 | 6.12669488e+00 -1.79760470e+01 -5.89521254e+00 29 -1.36345986e+01 1.35427801e+01 2.27629120e+00 | -1.36345986e+01 1.35427801e+01 2.27629120e+00 30 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 | 3.08784958e+00 -1.04243415e+01 -3.84729041e+00 31 4.42005419e+00 1.48576084e+01 7.46621176e+00 | 4.42005419e+00 1.48576084e+01 7.46621176e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 64.49066062343806 2^p V(r_1,...,r_N) = 64.49066062343796 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 2.31922776e+01 3.17730554e+01 -2.63493275e+01 | 2.31922776e+01 3.17730554e+01 -2.63493275e+01 1 -2.98567097e+01 -1.62846745e+01 -2.52692458e+01 | -2.98567097e+01 -1.62846745e+01 -2.52692458e+01 2 -1.54093554e+01 -1.09360628e+01 1.76042231e+01 | -1.54093554e+01 -1.09360628e+01 1.76042231e+01 3 2.20737876e+01 -4.55231806e+00 3.40143502e+01 | 2.20737876e+01 -4.55231806e+00 3.40143502e+01 4 2.31922776e+01 3.17730554e+01 -2.63493275e+01 | 2.31922776e+01 3.17730554e+01 -2.63493275e+01 5 -2.98567097e+01 -1.62846745e+01 -2.52692458e+01 | -2.98567097e+01 -1.62846745e+01 -2.52692458e+01 6 -1.54093554e+01 -1.09360628e+01 1.76042231e+01 | -1.54093554e+01 -1.09360628e+01 1.76042231e+01 7 2.20737876e+01 -4.55231806e+00 3.40143502e+01 | 2.20737876e+01 -4.55231806e+00 3.40143502e+01 8 2.31922776e+01 3.17730554e+01 -2.63493275e+01 | 2.31922776e+01 3.17730554e+01 -2.63493275e+01 9 -2.98567097e+01 -1.62846745e+01 -2.52692458e+01 | -2.98567097e+01 -1.62846745e+01 -2.52692458e+01 10 -1.54093554e+01 -1.09360628e+01 1.76042231e+01 | -1.54093554e+01 -1.09360628e+01 1.76042231e+01 11 2.20737876e+01 -4.55231806e+00 3.40143502e+01 | 2.20737876e+01 -4.55231806e+00 3.40143502e+01 12 2.31922776e+01 3.17730554e+01 -2.63493275e+01 | 2.31922776e+01 3.17730554e+01 -2.63493275e+01 13 -2.98567097e+01 -1.62846745e+01 -2.52692458e+01 | -2.98567097e+01 -1.62846745e+01 -2.52692458e+01 14 -1.54093554e+01 -1.09360628e+01 1.76042231e+01 | -1.54093554e+01 -1.09360628e+01 1.76042231e+01 15 2.20737876e+01 -4.55231806e+00 3.40143502e+01 | 2.20737876e+01 -4.55231806e+00 3.40143502e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = 8.819558148255378 2^p V(r_1,...,r_N) = 8.819558148255382 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.85566670e+00 -1.45895939e+01 9.49679852e+00 | -9.85566670e+00 -1.45895939e+01 9.49679852e+00 1 6.09581630e+00 1.58927553e+01 1.12437521e+01 | 6.09581630e+00 1.58927553e+01 1.12437521e+01 2 9.55681475e+00 -1.56147215e+01 -1.09751442e+01 | 9.55681475e+00 -1.56147215e+01 -1.09751442e+01 3 -5.79696435e+00 1.43115602e+01 -9.76540636e+00 | -5.79696435e+00 1.43115602e+01 -9.76540636e+00 4 -9.85566670e+00 -1.45895939e+01 9.49679852e+00 | -9.85566670e+00 -1.45895939e+01 9.49679852e+00 5 6.09581630e+00 1.58927553e+01 1.12437521e+01 | 6.09581630e+00 1.58927553e+01 1.12437521e+01 6 9.55681475e+00 -1.56147215e+01 -1.09751442e+01 | 9.55681475e+00 -1.56147215e+01 -1.09751442e+01 7 -5.79696435e+00 1.43115602e+01 -9.76540636e+00 | -5.79696435e+00 1.43115602e+01 -9.76540636e+00 8 -9.85566670e+00 -1.45895939e+01 9.49679852e+00 | -9.85566670e+00 -1.45895939e+01 9.49679852e+00 9 6.09581630e+00 1.58927553e+01 1.12437521e+01 | 6.09581630e+00 1.58927553e+01 1.12437521e+01 10 9.55681475e+00 -1.56147215e+01 -1.09751442e+01 | 9.55681475e+00 -1.56147215e+01 -1.09751442e+01 11 -5.79696435e+00 1.43115602e+01 -9.76540636e+00 | -5.79696435e+00 1.43115602e+01 -9.76540636e+00 12 -9.85566670e+00 -1.45895939e+01 9.49679852e+00 | -9.85566670e+00 -1.45895939e+01 9.49679852e+00 13 6.09581630e+00 1.58927553e+01 1.12437521e+01 | 6.09581630e+00 1.58927553e+01 1.12437521e+01 14 9.55681475e+00 -1.56147215e+01 -1.09751442e+01 | 9.55681475e+00 -1.56147215e+01 -1.09751442e+01 15 -5.79696435e+00 1.43115602e+01 -9.76540636e+00 | -5.79696435e+00 1.43115602e+01 -9.76540636e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = 40.008594146368814 2^p V(r_1,...,r_N) = 40.00859414636881 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 -8.67021405e-01 -2.34514005e+01 -2.51504213e+01 | -8.67021405e-01 -2.34514005e+01 -2.51504213e+01 1 -4.12596695e+00 3.67095592e+01 -2.50116917e+01 | -4.12596695e+00 3.67095592e+01 -2.50116917e+01 2 1.47266586e+01 -3.53163392e+01 3.25602007e+01 | 1.47266586e+01 -3.53163392e+01 3.25602007e+01 3 -9.73367029e+00 2.20581805e+01 1.76019123e+01 | -9.73367029e+00 2.20581805e+01 1.76019123e+01 4 -8.67021405e-01 -2.34514005e+01 -2.51504213e+01 | -8.67021405e-01 -2.34514005e+01 -2.51504213e+01 5 -4.12596695e+00 3.67095592e+01 -2.50116917e+01 | -4.12596695e+00 3.67095592e+01 -2.50116917e+01 6 1.47266586e+01 -3.53163392e+01 3.25602007e+01 | 1.47266586e+01 -3.53163392e+01 3.25602007e+01 7 -9.73367029e+00 2.20581805e+01 1.76019123e+01 | -9.73367029e+00 2.20581805e+01 1.76019123e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 36.031147339808605 2^p V(r_1,...,r_N) = 36.03114733980861 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 -2.00928046e+01 3.98718575e+00 3.82401171e+00 | -2.00928046e+01 3.98718575e+00 3.82401171e+00 1 2.09210705e+01 -1.52522725e+01 1.34174106e+01 | 2.09210705e+01 -1.52522725e+01 1.34174106e+01 2 2.28849720e+01 1.92376352e+01 -1.25758597e+01 | 2.28849720e+01 1.92376352e+01 -1.25758597e+01 3 -2.37132379e+01 -7.97254841e+00 -4.66556258e+00 | -2.37132379e+01 -7.97254841e+00 -4.66556258e+00 4 -2.00928046e+01 3.98718575e+00 3.82401171e+00 | -2.00928046e+01 3.98718575e+00 3.82401171e+00 5 2.09210705e+01 -1.52522725e+01 1.34174106e+01 | 2.09210705e+01 -1.52522725e+01 1.34174106e+01 6 2.28849720e+01 1.92376352e+01 -1.25758597e+01 | 2.28849720e+01 1.92376352e+01 -1.25758597e+01 7 -2.37132379e+01 -7.97254841e+00 -4.66556258e+00 | -2.37132379e+01 -7.97254841e+00 -4.66556258e+00 8 -2.00928046e+01 3.98718575e+00 3.82401171e+00 | -2.00928046e+01 3.98718575e+00 3.82401171e+00 9 2.09210705e+01 -1.52522725e+01 1.34174106e+01 | 2.09210705e+01 -1.52522725e+01 1.34174106e+01 10 2.28849720e+01 1.92376352e+01 -1.25758597e+01 | 2.28849720e+01 1.92376352e+01 -1.25758597e+01 11 -2.37132379e+01 -7.97254841e+00 -4.66556258e+00 | -2.37132379e+01 -7.97254841e+00 -4.66556258e+00 12 -2.00928046e+01 3.98718575e+00 3.82401171e+00 | -2.00928046e+01 3.98718575e+00 3.82401171e+00 13 2.09210705e+01 -1.52522725e+01 1.34174106e+01 | 2.09210705e+01 -1.52522725e+01 1.34174106e+01 14 2.28849720e+01 1.92376352e+01 -1.25758597e+01 | 2.28849720e+01 1.92376352e+01 -1.25758597e+01 15 -2.37132379e+01 -7.97254841e+00 -4.66556258e+00 | -2.37132379e+01 -7.97254841e+00 -4.66556258e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 58.79019930711056 2^p V(r_1,...,r_N) = 58.790199307110555 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 -3.43576836e+01 2.04668372e+01 -3.21994674e+01 | -3.43576836e+01 2.04668372e+01 -3.21994674e+01 1 4.18068532e+01 -2.02300621e+01 -3.26274359e+01 | 4.18068532e+01 -2.02300621e+01 -3.26274359e+01 2 3.19651635e+01 1.39076175e+01 3.01347771e+01 | 3.19651635e+01 1.39076175e+01 3.01347771e+01 3 -3.94143331e+01 -1.41443926e+01 3.46921263e+01 | -3.94143331e+01 -1.41443926e+01 3.46921263e+01 4 -3.43576836e+01 2.04668372e+01 -3.21994674e+01 | -3.43576836e+01 2.04668372e+01 -3.21994674e+01 5 4.18068532e+01 -2.02300621e+01 -3.26274359e+01 | 4.18068532e+01 -2.02300621e+01 -3.26274359e+01 6 3.19651635e+01 1.39076175e+01 3.01347771e+01 | 3.19651635e+01 1.39076175e+01 3.01347771e+01 7 -3.94143331e+01 -1.41443926e+01 3.46921263e+01 | -3.94143331e+01 -1.41443926e+01 3.46921263e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 7.037791448445193 2^p V(r_1,...,r_N) = 7.037791448445199 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 -1.17284336e+01 -1.61899864e+01 -1.02848442e+01 | -1.17284336e+01 -1.61899864e+01 -1.02848442e+01 1 1.45975029e+01 1.43947737e+01 -1.30844696e+01 | 1.45975029e+01 1.43947737e+01 -1.30844696e+01 2 1.00583009e+01 -1.42461146e+01 1.02668335e+01 | 1.00583009e+01 -1.42461146e+01 1.02668335e+01 3 -1.29273702e+01 1.60413272e+01 1.31024803e+01 | -1.29273702e+01 1.60413272e+01 1.31024803e+01 4 -1.17284336e+01 -1.61899864e+01 -1.02848442e+01 | -1.17284336e+01 -1.61899864e+01 -1.02848442e+01 5 1.45975029e+01 1.43947737e+01 -1.30844696e+01 | 1.45975029e+01 1.43947737e+01 -1.30844696e+01 6 1.00583009e+01 -1.42461146e+01 1.02668335e+01 | 1.00583009e+01 -1.42461146e+01 1.02668335e+01 7 -1.29273702e+01 1.60413272e+01 1.31024803e+01 | -1.29273702e+01 1.60413272e+01 1.31024803e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 91.77440967881896 2^p V(r_1,...,r_N) = 91.7744096788191 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.46177291e+00 1.89397165e+01 3.53092057e+00 | -9.46177291e+00 1.89397165e+01 3.53092057e+00 1 -3.16995182e+00 -1.55448047e+01 1.14601080e+01 | -3.16995182e+00 -1.55448047e+01 1.14601080e+01 2 -3.22489636e+00 2.41556862e+01 -1.90285396e+01 | -3.22489636e+00 2.41556862e+01 -1.90285396e+01 3 1.58566211e+01 -2.75505980e+01 4.03751099e+00 | 1.58566211e+01 -2.75505980e+01 4.03751099e+00 4 -9.46177291e+00 1.89397165e+01 3.53092057e+00 | -9.46177291e+00 1.89397165e+01 3.53092057e+00 5 -3.16995182e+00 -1.55448047e+01 1.14601080e+01 | -3.16995182e+00 -1.55448047e+01 1.14601080e+01 6 -3.22489636e+00 2.41556862e+01 -1.90285396e+01 | -3.22489636e+00 2.41556862e+01 -1.90285396e+01 7 1.58566211e+01 -2.75505980e+01 4.03751099e+00 | 1.58566211e+01 -2.75505980e+01 4.03751099e+00 8 -9.46177291e+00 1.89397165e+01 3.53092057e+00 | -9.46177291e+00 1.89397165e+01 3.53092057e+00 9 -3.16995182e+00 -1.55448047e+01 1.14601080e+01 | -3.16995182e+00 -1.55448047e+01 1.14601080e+01 10 -3.22489636e+00 2.41556862e+01 -1.90285396e+01 | -3.22489636e+00 2.41556862e+01 -1.90285396e+01 11 1.58566211e+01 -2.75505980e+01 4.03751099e+00 | 1.58566211e+01 -2.75505980e+01 4.03751099e+00 12 -9.46177291e+00 1.89397165e+01 3.53092057e+00 | -9.46177291e+00 1.89397165e+01 3.53092057e+00 13 -3.16995182e+00 -1.55448047e+01 1.14601080e+01 | -3.16995182e+00 -1.55448047e+01 1.14601080e+01 14 -3.22489636e+00 2.41556862e+01 -1.90285396e+01 | -3.22489636e+00 2.41556862e+01 -1.90285396e+01 15 1.58566211e+01 -2.75505980e+01 4.03751099e+00 | 1.58566211e+01 -2.75505980e+01 4.03751099e+00 16 -9.46177291e+00 1.89397165e+01 3.53092057e+00 | -9.46177291e+00 1.89397165e+01 3.53092057e+00 17 -3.16995182e+00 -1.55448047e+01 1.14601080e+01 | -3.16995182e+00 -1.55448047e+01 1.14601080e+01 18 -3.22489636e+00 2.41556862e+01 -1.90285396e+01 | -3.22489636e+00 2.41556862e+01 -1.90285396e+01 19 1.58566211e+01 -2.75505980e+01 4.03751099e+00 | 1.58566211e+01 -2.75505980e+01 4.03751099e+00 20 -9.46177291e+00 1.89397165e+01 3.53092057e+00 | -9.46177291e+00 1.89397165e+01 3.53092057e+00 21 -3.16995182e+00 -1.55448047e+01 1.14601080e+01 | -3.16995182e+00 -1.55448047e+01 1.14601080e+01 22 -3.22489636e+00 2.41556862e+01 -1.90285396e+01 | -3.22489636e+00 2.41556862e+01 -1.90285396e+01 23 1.58566211e+01 -2.75505980e+01 4.03751099e+00 | 1.58566211e+01 -2.75505980e+01 4.03751099e+00 24 -9.46177291e+00 1.89397165e+01 3.53092057e+00 | -9.46177291e+00 1.89397165e+01 3.53092057e+00 25 -3.16995182e+00 -1.55448047e+01 1.14601080e+01 | -3.16995182e+00 -1.55448047e+01 1.14601080e+01 26 -3.22489636e+00 2.41556862e+01 -1.90285396e+01 | -3.22489636e+00 2.41556862e+01 -1.90285396e+01 27 1.58566211e+01 -2.75505980e+01 4.03751099e+00 | 1.58566211e+01 -2.75505980e+01 4.03751099e+00 28 -9.46177291e+00 1.89397165e+01 3.53092057e+00 | -9.46177291e+00 1.89397165e+01 3.53092057e+00 29 -3.16995182e+00 -1.55448047e+01 1.14601080e+01 | -3.16995182e+00 -1.55448047e+01 1.14601080e+01 30 -3.22489636e+00 2.41556862e+01 -1.90285396e+01 | -3.22489636e+00 2.41556862e+01 -1.90285396e+01 31 1.58566211e+01 -2.75505980e+01 4.03751099e+00 | 1.58566211e+01 -2.75505980e+01 4.03751099e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 89.94646487947809 2^p V(r_1,...,r_N) = 89.94646487947838 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 7.75567022e+00 -1.24636234e+01 -2.92009017e+01 | 7.75567022e+00 -1.24636234e+01 -2.92009017e+01 1 -1.58601554e+01 2.24497069e+01 -3.18673894e+01 | -1.58601554e+01 2.24497069e+01 -3.18673894e+01 2 2.00822425e+01 -1.99708129e+01 3.35381158e+01 | 2.00822425e+01 -1.99708129e+01 3.35381158e+01 3 -1.19777573e+01 9.98472939e+00 2.75301753e+01 | -1.19777573e+01 9.98472939e+00 2.75301753e+01 4 7.75567022e+00 -1.24636234e+01 -2.92009017e+01 | 7.75567022e+00 -1.24636234e+01 -2.92009017e+01 5 -1.58601554e+01 2.24497069e+01 -3.18673894e+01 | -1.58601554e+01 2.24497069e+01 -3.18673894e+01 6 2.00822425e+01 -1.99708129e+01 3.35381158e+01 | 2.00822425e+01 -1.99708129e+01 3.35381158e+01 7 -1.19777573e+01 9.98472939e+00 2.75301753e+01 | -1.19777573e+01 9.98472939e+00 2.75301753e+01 8 7.75567022e+00 -1.24636234e+01 -2.92009017e+01 | 7.75567022e+00 -1.24636234e+01 -2.92009017e+01 9 -1.58601554e+01 2.24497069e+01 -3.18673894e+01 | -1.58601554e+01 2.24497069e+01 -3.18673894e+01 10 2.00822425e+01 -1.99708129e+01 3.35381158e+01 | 2.00822425e+01 -1.99708129e+01 3.35381158e+01 11 -1.19777573e+01 9.98472939e+00 2.75301753e+01 | -1.19777573e+01 9.98472939e+00 2.75301753e+01 12 7.75567022e+00 -1.24636234e+01 -2.92009017e+01 | 7.75567022e+00 -1.24636234e+01 -2.92009017e+01 13 -1.58601554e+01 2.24497069e+01 -3.18673894e+01 | -1.58601554e+01 2.24497069e+01 -3.18673894e+01 14 2.00822425e+01 -1.99708129e+01 3.35381158e+01 | 2.00822425e+01 -1.99708129e+01 3.35381158e+01 15 -1.19777573e+01 9.98472939e+00 2.75301753e+01 | -1.19777573e+01 9.98472939e+00 2.75301753e+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)) = 102.99742091312044 2^p V(r_1,...,r_N) = 102.99742091312056 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 3.47938264e+01 -3.45159434e+01 3.98048145e+01 | 3.47938264e+01 -3.45159434e+01 3.98048145e+01 1 5.09303958e+00 3.14315250e+01 3.06901600e+01 | 5.09303958e+00 3.14315250e+01 3.06901600e+01 2 -2.48348077e+01 -2.70590439e+01 -3.75512387e+01 | -2.48348077e+01 -2.70590439e+01 -3.75512387e+01 3 -1.50520583e+01 3.01434623e+01 -3.29437358e+01 | -1.50520583e+01 3.01434623e+01 -3.29437358e+01 4 3.47938264e+01 -3.45159434e+01 3.98048145e+01 | 3.47938264e+01 -3.45159434e+01 3.98048145e+01 5 5.09303958e+00 3.14315250e+01 3.06901600e+01 | 5.09303958e+00 3.14315250e+01 3.06901600e+01 6 -2.48348077e+01 -2.70590439e+01 -3.75512387e+01 | -2.48348077e+01 -2.70590439e+01 -3.75512387e+01 7 -1.50520583e+01 3.01434623e+01 -3.29437358e+01 | -1.50520583e+01 3.01434623e+01 -3.29437358e+01 8 3.47938264e+01 -3.45159434e+01 3.98048145e+01 | 3.47938264e+01 -3.45159434e+01 3.98048145e+01 9 5.09303958e+00 3.14315250e+01 3.06901600e+01 | 5.09303958e+00 3.14315250e+01 3.06901600e+01 10 -2.48348077e+01 -2.70590439e+01 -3.75512387e+01 | -2.48348077e+01 -2.70590439e+01 -3.75512387e+01 11 -1.50520583e+01 3.01434623e+01 -3.29437358e+01 | -1.50520583e+01 3.01434623e+01 -3.29437358e+01 12 3.47938264e+01 -3.45159434e+01 3.98048145e+01 | 3.47938264e+01 -3.45159434e+01 3.98048145e+01 13 5.09303958e+00 3.14315250e+01 3.06901600e+01 | 5.09303958e+00 3.14315250e+01 3.06901600e+01 14 -2.48348077e+01 -2.70590439e+01 -3.75512387e+01 | -2.48348077e+01 -2.70590439e+01 -3.75512387e+01 15 -1.50520583e+01 3.01434623e+01 -3.29437358e+01 | -1.50520583e+01 3.01434623e+01 -3.29437358e+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)) = 40.76822093385975 2^p V(r_1,...,r_N) = 40.768220933859745 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 1.22959229e+01 -3.66095674e+01 -3.07421616e+01 | 1.22959229e+01 -3.66095674e+01 -3.07421616e+01 1 -1.24882941e+00 2.68428417e+01 -3.05749106e+01 | -1.24882941e+00 2.68428417e+01 -3.05749106e+01 2 -1.37901245e+00 -2.46975724e+01 3.04330028e+01 | -1.37901245e+00 -2.46975724e+01 3.04330028e+01 3 -9.66808100e+00 3.44642981e+01 3.08840694e+01 | -9.66808100e+00 3.44642981e+01 3.08840694e+01 4 1.22959229e+01 -3.66095674e+01 -3.07421616e+01 | 1.22959229e+01 -3.66095674e+01 -3.07421616e+01 5 -1.24882941e+00 2.68428417e+01 -3.05749106e+01 | -1.24882941e+00 2.68428417e+01 -3.05749106e+01 6 -1.37901245e+00 -2.46975724e+01 3.04330028e+01 | -1.37901245e+00 -2.46975724e+01 3.04330028e+01 7 -9.66808100e+00 3.44642981e+01 3.08840694e+01 | -9.66808100e+00 3.44642981e+01 3.08840694e+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)) = 58.013321238060016 2^p V(r_1,...,r_N) = 58.01332123805997 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 -1.99997215e+01 -4.09671385e+01 -4.30048475e+01 | -1.99997215e+01 -4.09671385e+01 -4.30048475e+01 1 1.53408187e+01 1.39707025e+01 -1.41452017e+01 | 1.53408187e+01 1.39707025e+01 -1.41452017e+01 2 2.18181781e+01 -1.57200069e+01 1.60190674e+01 | 2.18181781e+01 -1.57200069e+01 1.60190674e+01 3 -1.71592754e+01 4.27164429e+01 4.11309818e+01 | -1.71592754e+01 4.27164429e+01 4.11309818e+01 4 -1.99997215e+01 -4.09671385e+01 -4.30048475e+01 | -1.99997215e+01 -4.09671385e+01 -4.30048475e+01 5 1.53408187e+01 1.39707025e+01 -1.41452017e+01 | 1.53408187e+01 1.39707025e+01 -1.41452017e+01 6 2.18181781e+01 -1.57200069e+01 1.60190674e+01 | 2.18181781e+01 -1.57200069e+01 1.60190674e+01 7 -1.71592754e+01 4.27164429e+01 4.11309818e+01 | -1.71592754e+01 4.27164429e+01 4.11309818e+01 8 -1.99997215e+01 -4.09671385e+01 -4.30048475e+01 | -1.99997215e+01 -4.09671385e+01 -4.30048475e+01 9 1.53408187e+01 1.39707025e+01 -1.41452017e+01 | 1.53408187e+01 1.39707025e+01 -1.41452017e+01 10 2.18181781e+01 -1.57200069e+01 1.60190674e+01 | 2.18181781e+01 -1.57200069e+01 1.60190674e+01 11 -1.71592754e+01 4.27164429e+01 4.11309818e+01 | -1.71592754e+01 4.27164429e+01 4.11309818e+01 12 -1.99997215e+01 -4.09671385e+01 -4.30048475e+01 | -1.99997215e+01 -4.09671385e+01 -4.30048475e+01 13 1.53408187e+01 1.39707025e+01 -1.41452017e+01 | 1.53408187e+01 1.39707025e+01 -1.41452017e+01 14 2.18181781e+01 -1.57200069e+01 1.60190674e+01 | 2.18181781e+01 -1.57200069e+01 1.60190674e+01 15 -1.71592754e+01 4.27164429e+01 4.11309818e+01 | -1.71592754e+01 4.27164429e+01 4.11309818e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 47.20992198309104 2^p V(r_1,...,r_N) = 47.209921983091036 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 -3.02301557e+01 -1.67763968e+01 -2.51534198e+01 | -3.02301557e+01 -1.67763968e+01 -2.51534198e+01 1 4.09300768e+01 2.32360652e+01 -3.47526695e+01 | 4.09300768e+01 2.32360652e+01 -3.47526695e+01 2 2.86875586e+01 -2.48749728e+01 3.49981328e+01 | 2.86875586e+01 -2.48749728e+01 3.49981328e+01 3 -3.93874797e+01 1.84153044e+01 2.49079565e+01 | -3.93874797e+01 1.84153044e+01 2.49079565e+01 4 -3.02301557e+01 -1.67763968e+01 -2.51534198e+01 | -3.02301557e+01 -1.67763968e+01 -2.51534198e+01 5 4.09300768e+01 2.32360652e+01 -3.47526695e+01 | 4.09300768e+01 2.32360652e+01 -3.47526695e+01 6 2.86875586e+01 -2.48749728e+01 3.49981328e+01 | 2.86875586e+01 -2.48749728e+01 3.49981328e+01 7 -3.93874797e+01 1.84153044e+01 2.49079565e+01 | -3.93874797e+01 1.84153044e+01 2.49079565e+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)) = 26.190738273126584 2^p V(r_1,...,r_N) = 26.190738273126602 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 -1.78477028e+01 -3.09785311e+01 1.22963263e+01 | -1.78477028e+01 -3.09785311e+01 1.22963263e+01 1 2.64568099e+01 2.43304591e+01 1.23584869e+01 | 2.64568099e+01 2.43304591e+01 1.23584869e+01 2 2.07462840e+01 -1.69666166e+01 -1.66444741e+00 | 2.07462840e+01 -1.69666166e+01 -1.66444741e+00 3 -2.93553911e+01 2.36146886e+01 -2.29903659e+01 | -2.93553911e+01 2.36146886e+01 -2.29903659e+01 4 -1.78477028e+01 -3.09785311e+01 1.22963263e+01 | -1.78477028e+01 -3.09785311e+01 1.22963263e+01 5 2.64568099e+01 2.43304591e+01 1.23584869e+01 | 2.64568099e+01 2.43304591e+01 1.23584869e+01 6 2.07462840e+01 -1.69666166e+01 -1.66444741e+00 | 2.07462840e+01 -1.69666166e+01 -1.66444741e+00 7 -2.93553911e+01 2.36146886e+01 -2.29903659e+01 | -2.93553911e+01 2.36146886e+01 -2.29903659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -28.90695464376218 2^p V(r_1,...,r_N) = -28.906954643762397 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 6.70234616e-01 6.21985448e-01 9.63729565e-01 | 6.70234616e-01 6.21985448e-01 9.63729565e-01 1 -6.59654123e-01 -7.92863442e-01 6.50800506e-01 | -6.59654123e-01 -7.92863442e-01 6.50800506e-01 2 -1.75094924e+00 1.81946957e+00 -9.45772103e-01 | -1.75094924e+00 1.81946957e+00 -9.45772103e-01 3 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 | 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 4 6.70234616e-01 6.21985448e-01 9.63729565e-01 | 6.70234616e-01 6.21985448e-01 9.63729565e-01 5 -6.59654123e-01 -7.92863442e-01 6.50800506e-01 | -6.59654123e-01 -7.92863442e-01 6.50800506e-01 6 -1.75094924e+00 1.81946957e+00 -9.45772103e-01 | -1.75094924e+00 1.81946957e+00 -9.45772103e-01 7 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 | 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 8 6.70234616e-01 6.21985448e-01 9.63729565e-01 | 6.70234616e-01 6.21985448e-01 9.63729565e-01 9 -6.59654123e-01 -7.92863442e-01 6.50800506e-01 | -6.59654123e-01 -7.92863442e-01 6.50800506e-01 10 -1.75094924e+00 1.81946957e+00 -9.45772103e-01 | -1.75094924e+00 1.81946957e+00 -9.45772103e-01 11 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 | 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 12 6.70234616e-01 6.21985448e-01 9.63729565e-01 | 6.70234616e-01 6.21985448e-01 9.63729565e-01 13 -6.59654123e-01 -7.92863442e-01 6.50800506e-01 | -6.59654123e-01 -7.92863442e-01 6.50800506e-01 14 -1.75094924e+00 1.81946957e+00 -9.45772103e-01 | -1.75094924e+00 1.81946957e+00 -9.45772103e-01 15 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 | 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 16 6.70234616e-01 6.21985448e-01 9.63729565e-01 | 6.70234616e-01 6.21985448e-01 9.63729565e-01 17 -6.59654123e-01 -7.92863442e-01 6.50800506e-01 | -6.59654123e-01 -7.92863442e-01 6.50800506e-01 18 -1.75094924e+00 1.81946957e+00 -9.45772103e-01 | -1.75094924e+00 1.81946957e+00 -9.45772103e-01 19 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 | 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 20 6.70234616e-01 6.21985448e-01 9.63729565e-01 | 6.70234616e-01 6.21985448e-01 9.63729565e-01 21 -6.59654123e-01 -7.92863442e-01 6.50800506e-01 | -6.59654123e-01 -7.92863442e-01 6.50800506e-01 22 -1.75094924e+00 1.81946957e+00 -9.45772103e-01 | -1.75094924e+00 1.81946957e+00 -9.45772103e-01 23 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 | 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 24 6.70234616e-01 6.21985448e-01 9.63729565e-01 | 6.70234616e-01 6.21985448e-01 9.63729565e-01 25 -6.59654123e-01 -7.92863442e-01 6.50800506e-01 | -6.59654123e-01 -7.92863442e-01 6.50800506e-01 26 -1.75094924e+00 1.81946957e+00 -9.45772103e-01 | -1.75094924e+00 1.81946957e+00 -9.45772103e-01 27 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 | 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 28 6.70234616e-01 6.21985448e-01 9.63729565e-01 | 6.70234616e-01 6.21985448e-01 9.63729565e-01 29 -6.59654123e-01 -7.92863442e-01 6.50800506e-01 | -6.59654123e-01 -7.92863442e-01 6.50800506e-01 30 -1.75094924e+00 1.81946957e+00 -9.45772103e-01 | -1.75094924e+00 1.81946957e+00 -9.45772103e-01 31 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 | 1.74036875e+00 -1.64859158e+00 -6.68757968e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -11.421243425547974 2^p V(r_1,...,r_N) = -11.421243425547981 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 1.26786592e-01 -1.73327450e-01 5.71712179e-01 | 1.26786592e-01 -1.73327450e-01 5.71712179e-01 1 2.69600270e-01 -5.99550920e-01 -5.71314634e-01 | 2.69600270e-01 -5.99550920e-01 -5.71314634e-01 2 1.74924992e-01 8.67804179e-01 6.43574393e-01 | 1.74924992e-01 8.67804179e-01 6.43574393e-01 3 -5.71311853e-01 -9.49258089e-02 -6.43971938e-01 | -5.71311853e-01 -9.49258089e-02 -6.43971938e-01 4 1.26786592e-01 -1.73327450e-01 5.71712179e-01 | 1.26786592e-01 -1.73327450e-01 5.71712179e-01 5 2.69600270e-01 -5.99550920e-01 -5.71314634e-01 | 2.69600270e-01 -5.99550920e-01 -5.71314634e-01 6 1.74924992e-01 8.67804179e-01 6.43574393e-01 | 1.74924992e-01 8.67804179e-01 6.43574393e-01 7 -5.71311853e-01 -9.49258089e-02 -6.43971938e-01 | -5.71311853e-01 -9.49258089e-02 -6.43971938e-01 8 1.26786592e-01 -1.73327450e-01 5.71712179e-01 | 1.26786592e-01 -1.73327450e-01 5.71712179e-01 9 2.69600270e-01 -5.99550920e-01 -5.71314634e-01 | 2.69600270e-01 -5.99550920e-01 -5.71314634e-01 10 1.74924992e-01 8.67804179e-01 6.43574393e-01 | 1.74924992e-01 8.67804179e-01 6.43574393e-01 11 -5.71311853e-01 -9.49258089e-02 -6.43971938e-01 | -5.71311853e-01 -9.49258089e-02 -6.43971938e-01 12 1.26786592e-01 -1.73327450e-01 5.71712179e-01 | 1.26786592e-01 -1.73327450e-01 5.71712179e-01 13 2.69600270e-01 -5.99550920e-01 -5.71314634e-01 | 2.69600270e-01 -5.99550920e-01 -5.71314634e-01 14 1.74924992e-01 8.67804179e-01 6.43574393e-01 | 1.74924992e-01 8.67804179e-01 6.43574393e-01 15 -5.71311853e-01 -9.49258089e-02 -6.43971938e-01 | -5.71311853e-01 -9.49258089e-02 -6.43971938e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -11.688410925894544 2^p V(r_1,...,r_N) = -11.688410925894573 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 -4.73688392e-01 5.13113072e-01 -3.19225161e-01 | -4.73688392e-01 5.13113072e-01 -3.19225161e-01 1 -3.57547765e-01 -5.65152648e-01 -8.49805199e-02 | -3.57547765e-01 -5.65152648e-01 -8.49805199e-02 2 4.04955884e-02 4.62071163e-01 2.46310397e-01 | 4.04955884e-02 4.62071163e-01 2.46310397e-01 3 7.90740569e-01 -4.10031587e-01 1.57895284e-01 | 7.90740569e-01 -4.10031587e-01 1.57895284e-01 4 -4.73688392e-01 5.13113072e-01 -3.19225161e-01 | -4.73688392e-01 5.13113072e-01 -3.19225161e-01 5 -3.57547765e-01 -5.65152648e-01 -8.49805199e-02 | -3.57547765e-01 -5.65152648e-01 -8.49805199e-02 6 4.04955884e-02 4.62071163e-01 2.46310397e-01 | 4.04955884e-02 4.62071163e-01 2.46310397e-01 7 7.90740569e-01 -4.10031587e-01 1.57895284e-01 | 7.90740569e-01 -4.10031587e-01 1.57895284e-01 8 -4.73688392e-01 5.13113072e-01 -3.19225161e-01 | -4.73688392e-01 5.13113072e-01 -3.19225161e-01 9 -3.57547765e-01 -5.65152648e-01 -8.49805199e-02 | -3.57547765e-01 -5.65152648e-01 -8.49805199e-02 10 4.04955884e-02 4.62071163e-01 2.46310397e-01 | 4.04955884e-02 4.62071163e-01 2.46310397e-01 11 7.90740569e-01 -4.10031587e-01 1.57895284e-01 | 7.90740569e-01 -4.10031587e-01 1.57895284e-01 12 -4.73688392e-01 5.13113072e-01 -3.19225161e-01 | -4.73688392e-01 5.13113072e-01 -3.19225161e-01 13 -3.57547765e-01 -5.65152648e-01 -8.49805199e-02 | -3.57547765e-01 -5.65152648e-01 -8.49805199e-02 14 4.04955884e-02 4.62071163e-01 2.46310397e-01 | 4.04955884e-02 4.62071163e-01 2.46310397e-01 15 7.90740569e-01 -4.10031587e-01 1.57895284e-01 | 7.90740569e-01 -4.10031587e-01 1.57895284e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -3.9833058859823267 2^p V(r_1,...,r_N) = -3.9833058859823267 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 -5.25389637e-01 2.58828519e-01 1.13075989e-01 | -5.25389637e-01 2.58828519e-01 1.13075989e-01 1 3.20120074e-01 1.75712476e-01 -5.26108873e-02 | 3.20120074e-01 1.75712476e-01 -5.26108873e-02 2 4.03435536e-01 2.95961835e-02 3.02174466e-01 | 4.03435536e-01 2.95961835e-02 3.02174466e-01 3 -1.98165973e-01 -4.64137178e-01 -3.62639568e-01 | -1.98165973e-01 -4.64137178e-01 -3.62639568e-01 4 -5.25389637e-01 2.58828519e-01 1.13075989e-01 | -5.25389637e-01 2.58828519e-01 1.13075989e-01 5 3.20120074e-01 1.75712476e-01 -5.26108873e-02 | 3.20120074e-01 1.75712476e-01 -5.26108873e-02 6 4.03435536e-01 2.95961835e-02 3.02174466e-01 | 4.03435536e-01 2.95961835e-02 3.02174466e-01 7 -1.98165973e-01 -4.64137178e-01 -3.62639568e-01 | -1.98165973e-01 -4.64137178e-01 -3.62639568e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -10.988596473503012 2^p V(r_1,...,r_N) = -10.988596473503035 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 -2.85667102e-01 -1.16874231e+00 -3.17997218e-01 | -2.85667102e-01 -1.16874231e+00 -3.17997218e-01 1 5.36360570e-01 6.78817570e-01 -6.43301504e-01 | 5.36360570e-01 6.78817570e-01 -6.43301504e-01 2 -3.69542243e-01 1.06108987e-01 8.08920161e-01 | -3.69542243e-01 1.06108987e-01 8.08920161e-01 3 1.18848776e-01 3.83815751e-01 1.52378561e-01 | 1.18848776e-01 3.83815751e-01 1.52378561e-01 4 -2.85667102e-01 -1.16874231e+00 -3.17997218e-01 | -2.85667102e-01 -1.16874231e+00 -3.17997218e-01 5 5.36360570e-01 6.78817570e-01 -6.43301504e-01 | 5.36360570e-01 6.78817570e-01 -6.43301504e-01 6 -3.69542243e-01 1.06108987e-01 8.08920161e-01 | -3.69542243e-01 1.06108987e-01 8.08920161e-01 7 1.18848776e-01 3.83815751e-01 1.52378561e-01 | 1.18848776e-01 3.83815751e-01 1.52378561e-01 8 -2.85667102e-01 -1.16874231e+00 -3.17997218e-01 | -2.85667102e-01 -1.16874231e+00 -3.17997218e-01 9 5.36360570e-01 6.78817570e-01 -6.43301504e-01 | 5.36360570e-01 6.78817570e-01 -6.43301504e-01 10 -3.69542243e-01 1.06108987e-01 8.08920161e-01 | -3.69542243e-01 1.06108987e-01 8.08920161e-01 11 1.18848776e-01 3.83815751e-01 1.52378561e-01 | 1.18848776e-01 3.83815751e-01 1.52378561e-01 12 -2.85667102e-01 -1.16874231e+00 -3.17997218e-01 | -2.85667102e-01 -1.16874231e+00 -3.17997218e-01 13 5.36360570e-01 6.78817570e-01 -6.43301504e-01 | 5.36360570e-01 6.78817570e-01 -6.43301504e-01 14 -3.69542243e-01 1.06108987e-01 8.08920161e-01 | -3.69542243e-01 1.06108987e-01 8.08920161e-01 15 1.18848776e-01 3.83815751e-01 1.52378561e-01 | 1.18848776e-01 3.83815751e-01 1.52378561e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -3.4176947649555416 2^p V(r_1,...,r_N) = -3.4176947649555425 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 4.24700314e-01 3.93659366e-01 4.11010868e-01 | 4.24700314e-01 3.93659366e-01 4.11010868e-01 1 -4.58621541e-01 -1.10253492e-01 5.04980613e-01 | -4.58621541e-01 -1.10253492e-01 5.04980613e-01 2 -4.78614103e-01 -1.78512853e-01 -6.07921888e-01 | -4.78614103e-01 -1.78512853e-01 -6.07921888e-01 3 5.12535330e-01 -1.04893021e-01 -3.08069593e-01 | 5.12535330e-01 -1.04893021e-01 -3.08069593e-01 4 4.24700314e-01 3.93659366e-01 4.11010868e-01 | 4.24700314e-01 3.93659366e-01 4.11010868e-01 5 -4.58621541e-01 -1.10253492e-01 5.04980613e-01 | -4.58621541e-01 -1.10253492e-01 5.04980613e-01 6 -4.78614103e-01 -1.78512853e-01 -6.07921888e-01 | -4.78614103e-01 -1.78512853e-01 -6.07921888e-01 7 5.12535330e-01 -1.04893021e-01 -3.08069593e-01 | 5.12535330e-01 -1.04893021e-01 -3.08069593e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -3.3802594161980988 2^p V(r_1,...,r_N) = -3.3802594161980988 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 -1.03475258e+00 -8.15739015e-01 1.12269286e+00 | -1.03475258e+00 -8.15739015e-01 1.12269286e+00 1 8.48893795e-01 8.97500227e-01 9.06510678e-01 | 8.48893795e-01 8.97500227e-01 9.06510678e-01 2 7.77267777e-01 -4.80663351e-01 -1.18136868e+00 | 7.77267777e-01 -4.80663351e-01 -1.18136868e+00 3 -5.91408991e-01 3.98902139e-01 -8.47834854e-01 | -5.91408991e-01 3.98902139e-01 -8.47834854e-01 4 -1.03475258e+00 -8.15739015e-01 1.12269286e+00 | -1.03475258e+00 -8.15739015e-01 1.12269286e+00 5 8.48893795e-01 8.97500227e-01 9.06510678e-01 | 8.48893795e-01 8.97500227e-01 9.06510678e-01 6 7.77267777e-01 -4.80663351e-01 -1.18136868e+00 | 7.77267777e-01 -4.80663351e-01 -1.18136868e+00 7 -5.91408991e-01 3.98902139e-01 -8.47834854e-01 | -5.91408991e-01 3.98902139e-01 -8.47834854e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -51.391314131038 2^p V(r_1,...,r_N) = -51.39131413103854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 | -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 1 5.31901954e+00 8.86235972e+00 -7.73556714e+00 | 5.31901954e+00 8.86235972e+00 -7.73556714e+00 2 9.11288717e+00 -9.55119460e+00 1.32558726e+01 | 9.11288717e+00 -9.55119460e+00 1.32558726e+01 3 -4.94306971e+00 4.48413403e+00 1.14342331e+00 | -4.94306971e+00 4.48413403e+00 1.14342331e+00 4 -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 | -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 5 5.31901954e+00 8.86235972e+00 -7.73556714e+00 | 5.31901954e+00 8.86235972e+00 -7.73556714e+00 6 9.11288717e+00 -9.55119460e+00 1.32558726e+01 | 9.11288717e+00 -9.55119460e+00 1.32558726e+01 7 -4.94306971e+00 4.48413403e+00 1.14342331e+00 | -4.94306971e+00 4.48413403e+00 1.14342331e+00 8 -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 | -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 9 5.31901954e+00 8.86235972e+00 -7.73556714e+00 | 5.31901954e+00 8.86235972e+00 -7.73556714e+00 10 9.11288717e+00 -9.55119460e+00 1.32558726e+01 | 9.11288717e+00 -9.55119460e+00 1.32558726e+01 11 -4.94306971e+00 4.48413403e+00 1.14342331e+00 | -4.94306971e+00 4.48413403e+00 1.14342331e+00 12 -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 | -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 13 5.31901954e+00 8.86235972e+00 -7.73556714e+00 | 5.31901954e+00 8.86235972e+00 -7.73556714e+00 14 9.11288717e+00 -9.55119460e+00 1.32558726e+01 | 9.11288717e+00 -9.55119460e+00 1.32558726e+01 15 -4.94306971e+00 4.48413403e+00 1.14342331e+00 | -4.94306971e+00 4.48413403e+00 1.14342331e+00 16 -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 | -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 17 5.31901954e+00 8.86235972e+00 -7.73556714e+00 | 5.31901954e+00 8.86235972e+00 -7.73556714e+00 18 9.11288717e+00 -9.55119460e+00 1.32558726e+01 | 9.11288717e+00 -9.55119460e+00 1.32558726e+01 19 -4.94306971e+00 4.48413403e+00 1.14342331e+00 | -4.94306971e+00 4.48413403e+00 1.14342331e+00 20 -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 | -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 21 5.31901954e+00 8.86235972e+00 -7.73556714e+00 | 5.31901954e+00 8.86235972e+00 -7.73556714e+00 22 9.11288717e+00 -9.55119460e+00 1.32558726e+01 | 9.11288717e+00 -9.55119460e+00 1.32558726e+01 23 -4.94306971e+00 4.48413403e+00 1.14342331e+00 | -4.94306971e+00 4.48413403e+00 1.14342331e+00 24 -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 | -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 25 5.31901954e+00 8.86235972e+00 -7.73556714e+00 | 5.31901954e+00 8.86235972e+00 -7.73556714e+00 26 9.11288717e+00 -9.55119460e+00 1.32558726e+01 | 9.11288717e+00 -9.55119460e+00 1.32558726e+01 27 -4.94306971e+00 4.48413403e+00 1.14342331e+00 | -4.94306971e+00 4.48413403e+00 1.14342331e+00 28 -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 | -9.48883700e+00 -3.79529914e+00 -6.66372874e+00 29 5.31901954e+00 8.86235972e+00 -7.73556714e+00 | 5.31901954e+00 8.86235972e+00 -7.73556714e+00 30 9.11288717e+00 -9.55119460e+00 1.32558726e+01 | 9.11288717e+00 -9.55119460e+00 1.32558726e+01 31 -4.94306971e+00 4.48413403e+00 1.14342331e+00 | -4.94306971e+00 4.48413403e+00 1.14342331e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -23.982324259270168 2^p V(r_1,...,r_N) = -23.982324259270214 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 -1.11519398e+00 2.54841955e+00 -8.43887831e+00 | -1.11519398e+00 2.54841955e+00 -8.43887831e+00 1 1.61216171e-01 -2.88424843e+00 -7.56157564e+00 | 1.61216171e-01 -2.88424843e+00 -7.56157564e+00 2 7.85327017e+00 3.20354072e+00 8.38126384e+00 | 7.85327017e+00 3.20354072e+00 8.38126384e+00 3 -6.89929237e+00 -2.86771184e+00 7.61919011e+00 | -6.89929237e+00 -2.86771184e+00 7.61919011e+00 4 -1.11519398e+00 2.54841955e+00 -8.43887831e+00 | -1.11519398e+00 2.54841955e+00 -8.43887831e+00 5 1.61216171e-01 -2.88424843e+00 -7.56157564e+00 | 1.61216171e-01 -2.88424843e+00 -7.56157564e+00 6 7.85327017e+00 3.20354072e+00 8.38126384e+00 | 7.85327017e+00 3.20354072e+00 8.38126384e+00 7 -6.89929237e+00 -2.86771184e+00 7.61919011e+00 | -6.89929237e+00 -2.86771184e+00 7.61919011e+00 8 -1.11519398e+00 2.54841955e+00 -8.43887831e+00 | -1.11519398e+00 2.54841955e+00 -8.43887831e+00 9 1.61216171e-01 -2.88424843e+00 -7.56157564e+00 | 1.61216171e-01 -2.88424843e+00 -7.56157564e+00 10 7.85327017e+00 3.20354072e+00 8.38126384e+00 | 7.85327017e+00 3.20354072e+00 8.38126384e+00 11 -6.89929237e+00 -2.86771184e+00 7.61919011e+00 | -6.89929237e+00 -2.86771184e+00 7.61919011e+00 12 -1.11519398e+00 2.54841955e+00 -8.43887831e+00 | -1.11519398e+00 2.54841955e+00 -8.43887831e+00 13 1.61216171e-01 -2.88424843e+00 -7.56157564e+00 | 1.61216171e-01 -2.88424843e+00 -7.56157564e+00 14 7.85327017e+00 3.20354072e+00 8.38126384e+00 | 7.85327017e+00 3.20354072e+00 8.38126384e+00 15 -6.89929237e+00 -2.86771184e+00 7.61919011e+00 | -6.89929237e+00 -2.86771184e+00 7.61919011e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -34.25136504569169 2^p V(r_1,...,r_N) = -34.25136504569163 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 5.76737703e+00 -6.53938059e+00 4.86135085e+00 | 5.76737703e+00 -6.53938059e+00 4.86135085e+00 1 -2.88534586e+00 6.31444282e+00 3.74053406e+00 | -2.88534586e+00 6.31444282e+00 3.74053406e+00 2 -4.58685154e+00 -5.29725087e+00 -4.63172846e+00 | -4.58685154e+00 -5.29725087e+00 -4.63172846e+00 3 1.70482037e+00 5.52218865e+00 -3.97015645e+00 | 1.70482037e+00 5.52218865e+00 -3.97015645e+00 4 5.76737703e+00 -6.53938059e+00 4.86135085e+00 | 5.76737703e+00 -6.53938059e+00 4.86135085e+00 5 -2.88534586e+00 6.31444282e+00 3.74053406e+00 | -2.88534586e+00 6.31444282e+00 3.74053406e+00 6 -4.58685154e+00 -5.29725087e+00 -4.63172846e+00 | -4.58685154e+00 -5.29725087e+00 -4.63172846e+00 7 1.70482037e+00 5.52218865e+00 -3.97015645e+00 | 1.70482037e+00 5.52218865e+00 -3.97015645e+00 8 5.76737703e+00 -6.53938059e+00 4.86135085e+00 | 5.76737703e+00 -6.53938059e+00 4.86135085e+00 9 -2.88534586e+00 6.31444282e+00 3.74053406e+00 | -2.88534586e+00 6.31444282e+00 3.74053406e+00 10 -4.58685154e+00 -5.29725087e+00 -4.63172846e+00 | -4.58685154e+00 -5.29725087e+00 -4.63172846e+00 11 1.70482037e+00 5.52218865e+00 -3.97015645e+00 | 1.70482037e+00 5.52218865e+00 -3.97015645e+00 12 5.76737703e+00 -6.53938059e+00 4.86135085e+00 | 5.76737703e+00 -6.53938059e+00 4.86135085e+00 13 -2.88534586e+00 6.31444282e+00 3.74053406e+00 | -2.88534586e+00 6.31444282e+00 3.74053406e+00 14 -4.58685154e+00 -5.29725087e+00 -4.63172846e+00 | -4.58685154e+00 -5.29725087e+00 -4.63172846e+00 15 1.70482037e+00 5.52218865e+00 -3.97015645e+00 | 1.70482037e+00 5.52218865e+00 -3.97015645e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.0919467114172382 2^p V(r_1,...,r_N) = -0.09194671141723607 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 -4.70512688e+00 -9.81430180e+00 -9.37657256e+00 | -4.70512688e+00 -9.81430180e+00 -9.37657256e+00 1 5.58232971e+00 1.22948580e+01 -1.37629369e+01 | 5.58232971e+00 1.22948580e+01 -1.37629369e+01 2 5.35282169e+00 -1.14586402e+01 1.25144352e+01 | 5.35282169e+00 -1.14586402e+01 1.25144352e+01 3 -6.23002453e+00 8.97808398e+00 1.06250742e+01 | -6.23002453e+00 8.97808398e+00 1.06250742e+01 4 -4.70512688e+00 -9.81430180e+00 -9.37657256e+00 | -4.70512688e+00 -9.81430180e+00 -9.37657256e+00 5 5.58232971e+00 1.22948580e+01 -1.37629369e+01 | 5.58232971e+00 1.22948580e+01 -1.37629369e+01 6 5.35282169e+00 -1.14586402e+01 1.25144352e+01 | 5.35282169e+00 -1.14586402e+01 1.25144352e+01 7 -6.23002453e+00 8.97808398e+00 1.06250742e+01 | -6.23002453e+00 8.97808398e+00 1.06250742e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.361610694909388 2^p V(r_1,...,r_N) = 1.3616106949093838 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 -1.45349170e+01 -1.18353758e+01 1.73123821e+00 | -1.45349170e+01 -1.18353758e+01 1.73123821e+00 1 1.41937207e+01 1.33208815e+01 -4.38983939e+00 | 1.41937207e+01 1.33208815e+01 -4.38983939e+00 2 1.22817152e+01 -1.21771044e+01 7.80859775e+00 | 1.22817152e+01 -1.21771044e+01 7.80859775e+00 3 -1.19405189e+01 1.06915987e+01 -5.14999657e+00 | -1.19405189e+01 1.06915987e+01 -5.14999657e+00 4 -1.45349170e+01 -1.18353758e+01 1.73123821e+00 | -1.45349170e+01 -1.18353758e+01 1.73123821e+00 5 1.41937207e+01 1.33208815e+01 -4.38983939e+00 | 1.41937207e+01 1.33208815e+01 -4.38983939e+00 6 1.22817152e+01 -1.21771044e+01 7.80859775e+00 | 1.22817152e+01 -1.21771044e+01 7.80859775e+00 7 -1.19405189e+01 1.06915987e+01 -5.14999657e+00 | -1.19405189e+01 1.06915987e+01 -5.14999657e+00 8 -1.45349170e+01 -1.18353758e+01 1.73123821e+00 | -1.45349170e+01 -1.18353758e+01 1.73123821e+00 9 1.41937207e+01 1.33208815e+01 -4.38983939e+00 | 1.41937207e+01 1.33208815e+01 -4.38983939e+00 10 1.22817152e+01 -1.21771044e+01 7.80859775e+00 | 1.22817152e+01 -1.21771044e+01 7.80859775e+00 11 -1.19405189e+01 1.06915987e+01 -5.14999657e+00 | -1.19405189e+01 1.06915987e+01 -5.14999657e+00 12 -1.45349170e+01 -1.18353758e+01 1.73123821e+00 | -1.45349170e+01 -1.18353758e+01 1.73123821e+00 13 1.41937207e+01 1.33208815e+01 -4.38983939e+00 | 1.41937207e+01 1.33208815e+01 -4.38983939e+00 14 1.22817152e+01 -1.21771044e+01 7.80859775e+00 | 1.22817152e+01 -1.21771044e+01 7.80859775e+00 15 -1.19405189e+01 1.06915987e+01 -5.14999657e+00 | -1.19405189e+01 1.06915987e+01 -5.14999657e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.265971098870062 2^p V(r_1,...,r_N) = 3.2659710988700676 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 -1.37075372e+01 3.30350430e+00 -1.22345720e+01 | -1.37075372e+01 3.30350430e+00 -1.22345720e+01 1 9.39622007e+00 -3.62001009e+00 -1.23947400e+01 | 9.39622007e+00 -3.62001009e+00 -1.23947400e+01 2 1.55730218e+01 6.37193870e+00 1.27651818e+01 | 1.55730218e+01 6.37193870e+00 1.27651818e+01 3 -1.12617047e+01 -6.05543291e+00 1.18641302e+01 | -1.12617047e+01 -6.05543291e+00 1.18641302e+01 4 -1.37075372e+01 3.30350430e+00 -1.22345720e+01 | -1.37075372e+01 3.30350430e+00 -1.22345720e+01 5 9.39622007e+00 -3.62001009e+00 -1.23947400e+01 | 9.39622007e+00 -3.62001009e+00 -1.23947400e+01 6 1.55730218e+01 6.37193870e+00 1.27651818e+01 | 1.55730218e+01 6.37193870e+00 1.27651818e+01 7 -1.12617047e+01 -6.05543291e+00 1.18641302e+01 | -1.12617047e+01 -6.05543291e+00 1.18641302e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.09594830519532 2^p V(r_1,...,r_N) = -14.095948305195312 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 -6.54815295e+00 -3.92253802e+00 -9.59261704e-01 | -6.54815295e+00 -3.92253802e+00 -9.59261704e-01 1 5.23004125e+00 8.48032708e+00 -4.03383574e+00 | 5.23004125e+00 8.48032708e+00 -4.03383574e+00 2 3.36207713e+00 -7.55083330e+00 5.03032825e+00 | 3.36207713e+00 -7.55083330e+00 5.03032825e+00 3 -2.04396543e+00 2.99304424e+00 -3.72308087e-02 | -2.04396543e+00 2.99304424e+00 -3.72308087e-02 4 -6.54815295e+00 -3.92253802e+00 -9.59261704e-01 | -6.54815295e+00 -3.92253802e+00 -9.59261704e-01 5 5.23004125e+00 8.48032708e+00 -4.03383574e+00 | 5.23004125e+00 8.48032708e+00 -4.03383574e+00 6 3.36207713e+00 -7.55083330e+00 5.03032825e+00 | 3.36207713e+00 -7.55083330e+00 5.03032825e+00 7 -2.04396543e+00 2.99304424e+00 -3.72308087e-02 | -2.04396543e+00 2.99304424e+00 -3.72308087e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe H Ni, PBC = TTT (Configuration in file "config-CrFeHNi-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)) = -22.76212480154805 2^p V(r_1,...,r_N) = -22.762124801548204 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 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 | 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 1 -1.71786047e+01 2.04234748e+01 -6.73807750e+00 | -1.71786047e+01 2.04234748e+01 -6.73807750e+00 2 -9.44519767e+00 -7.70376161e+00 1.57565562e+01 | -9.44519767e+00 -7.70376161e+00 1.57565562e+01 3 9.90864031e-01 7.80790293e-01 1.05646691e+00 | 9.90864031e-01 7.80790293e-01 1.05646691e+00 4 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 | 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 5 -1.71786047e+01 2.04234748e+01 -6.73807750e+00 | -1.71786047e+01 2.04234748e+01 -6.73807750e+00 6 -9.44519767e+00 -7.70376161e+00 1.57565562e+01 | -9.44519767e+00 -7.70376161e+00 1.57565562e+01 7 9.90864031e-01 7.80790293e-01 1.05646691e+00 | 9.90864031e-01 7.80790293e-01 1.05646691e+00 8 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 | 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 9 -1.71786047e+01 2.04234748e+01 -6.73807750e+00 | -1.71786047e+01 2.04234748e+01 -6.73807750e+00 10 -9.44519767e+00 -7.70376161e+00 1.57565562e+01 | -9.44519767e+00 -7.70376161e+00 1.57565562e+01 11 9.90864031e-01 7.80790293e-01 1.05646691e+00 | 9.90864031e-01 7.80790293e-01 1.05646691e+00 12 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 | 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 13 -1.71786047e+01 2.04234748e+01 -6.73807750e+00 | -1.71786047e+01 2.04234748e+01 -6.73807750e+00 14 -9.44519767e+00 -7.70376161e+00 1.57565562e+01 | -9.44519767e+00 -7.70376161e+00 1.57565562e+01 15 9.90864031e-01 7.80790293e-01 1.05646691e+00 | 9.90864031e-01 7.80790293e-01 1.05646691e+00 16 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 | 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 17 -1.71786047e+01 2.04234748e+01 -6.73807750e+00 | -1.71786047e+01 2.04234748e+01 -6.73807750e+00 18 -9.44519767e+00 -7.70376161e+00 1.57565562e+01 | -9.44519767e+00 -7.70376161e+00 1.57565562e+01 19 9.90864031e-01 7.80790293e-01 1.05646691e+00 | 9.90864031e-01 7.80790293e-01 1.05646691e+00 20 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 | 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 21 -1.71786047e+01 2.04234748e+01 -6.73807750e+00 | -1.71786047e+01 2.04234748e+01 -6.73807750e+00 22 -9.44519767e+00 -7.70376161e+00 1.57565562e+01 | -9.44519767e+00 -7.70376161e+00 1.57565562e+01 23 9.90864031e-01 7.80790293e-01 1.05646691e+00 | 9.90864031e-01 7.80790293e-01 1.05646691e+00 24 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 | 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 25 -1.71786047e+01 2.04234748e+01 -6.73807750e+00 | -1.71786047e+01 2.04234748e+01 -6.73807750e+00 26 -9.44519767e+00 -7.70376161e+00 1.57565562e+01 | -9.44519767e+00 -7.70376161e+00 1.57565562e+01 27 9.90864031e-01 7.80790293e-01 1.05646691e+00 | 9.90864031e-01 7.80790293e-01 1.05646691e+00 28 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 | 2.56329384e+01 -1.35005035e+01 -1.00749456e+01 29 -1.71786047e+01 2.04234748e+01 -6.73807750e+00 | -1.71786047e+01 2.04234748e+01 -6.73807750e+00 30 -9.44519767e+00 -7.70376161e+00 1.57565562e+01 | -9.44519767e+00 -7.70376161e+00 1.57565562e+01 31 9.90864031e-01 7.80790293e-01 1.05646691e+00 | 9.90864031e-01 7.80790293e-01 1.05646691e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe H Ni, PBC = TTF (Configuration in file "config-CrFeHNi-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)) = 31.898672712971546 2^p V(r_1,...,r_N) = 31.89867271297156 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 -1.81163130e+01 1.88999227e+01 -1.26054686e+01 | -1.81163130e+01 1.88999227e+01 -1.26054686e+01 1 1.03949764e+01 -3.51593183e+01 -2.50175599e+01 | 1.03949764e+01 -3.51593183e+01 -2.50175599e+01 2 9.55799316e+00 1.84784062e+01 3.38673128e+01 | 9.55799316e+00 1.84784062e+01 3.38673128e+01 3 -1.83665656e+00 -2.21901057e+00 3.75571570e+00 | -1.83665656e+00 -2.21901057e+00 3.75571570e+00 4 -1.81163130e+01 1.88999227e+01 -1.26054686e+01 | -1.81163130e+01 1.88999227e+01 -1.26054686e+01 5 1.03949764e+01 -3.51593183e+01 -2.50175599e+01 | 1.03949764e+01 -3.51593183e+01 -2.50175599e+01 6 9.55799316e+00 1.84784062e+01 3.38673128e+01 | 9.55799316e+00 1.84784062e+01 3.38673128e+01 7 -1.83665656e+00 -2.21901057e+00 3.75571570e+00 | -1.83665656e+00 -2.21901057e+00 3.75571570e+00 8 -1.81163130e+01 1.88999227e+01 -1.26054686e+01 | -1.81163130e+01 1.88999227e+01 -1.26054686e+01 9 1.03949764e+01 -3.51593183e+01 -2.50175599e+01 | 1.03949764e+01 -3.51593183e+01 -2.50175599e+01 10 9.55799316e+00 1.84784062e+01 3.38673128e+01 | 9.55799316e+00 1.84784062e+01 3.38673128e+01 11 -1.83665656e+00 -2.21901057e+00 3.75571570e+00 | -1.83665656e+00 -2.21901057e+00 3.75571570e+00 12 -1.81163130e+01 1.88999227e+01 -1.26054686e+01 | -1.81163130e+01 1.88999227e+01 -1.26054686e+01 13 1.03949764e+01 -3.51593183e+01 -2.50175599e+01 | 1.03949764e+01 -3.51593183e+01 -2.50175599e+01 14 9.55799316e+00 1.84784062e+01 3.38673128e+01 | 9.55799316e+00 1.84784062e+01 3.38673128e+01 15 -1.83665656e+00 -2.21901057e+00 3.75571570e+00 | -1.83665656e+00 -2.21901057e+00 3.75571570e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe H Ni, PBC = TFT (Configuration in file "config-CrFeHNi-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)) = 17.88627356296936 2^p V(r_1,...,r_N) = 17.886273562969368 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 1.80890150e+01 -3.70393921e+01 1.22298704e+00 | 1.80890150e+01 -3.70393921e+01 1.22298704e+00 1 -2.57245988e+01 2.34136608e+01 6.44282961e-01 | -2.57245988e+01 2.34136608e+01 6.44282961e-01 2 -3.33718894e+00 -4.57198731e+00 2.79843258e+00 | -3.33718894e+00 -4.57198731e+00 2.79843258e+00 3 1.09727728e+01 1.81977186e+01 -4.66570258e+00 | 1.09727728e+01 1.81977186e+01 -4.66570258e+00 4 1.80890150e+01 -3.70393921e+01 1.22298704e+00 | 1.80890150e+01 -3.70393921e+01 1.22298704e+00 5 -2.57245988e+01 2.34136608e+01 6.44282961e-01 | -2.57245988e+01 2.34136608e+01 6.44282961e-01 6 -3.33718894e+00 -4.57198731e+00 2.79843258e+00 | -3.33718894e+00 -4.57198731e+00 2.79843258e+00 7 1.09727728e+01 1.81977186e+01 -4.66570258e+00 | 1.09727728e+01 1.81977186e+01 -4.66570258e+00 8 1.80890150e+01 -3.70393921e+01 1.22298704e+00 | 1.80890150e+01 -3.70393921e+01 1.22298704e+00 9 -2.57245988e+01 2.34136608e+01 6.44282961e-01 | -2.57245988e+01 2.34136608e+01 6.44282961e-01 10 -3.33718894e+00 -4.57198731e+00 2.79843258e+00 | -3.33718894e+00 -4.57198731e+00 2.79843258e+00 11 1.09727728e+01 1.81977186e+01 -4.66570258e+00 | 1.09727728e+01 1.81977186e+01 -4.66570258e+00 12 1.80890150e+01 -3.70393921e+01 1.22298704e+00 | 1.80890150e+01 -3.70393921e+01 1.22298704e+00 13 -2.57245988e+01 2.34136608e+01 6.44282961e-01 | -2.57245988e+01 2.34136608e+01 6.44282961e-01 14 -3.33718894e+00 -4.57198731e+00 2.79843258e+00 | -3.33718894e+00 -4.57198731e+00 2.79843258e+00 15 1.09727728e+01 1.81977186e+01 -4.66570258e+00 | 1.09727728e+01 1.81977186e+01 -4.66570258e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe H Ni, PBC = TFF (Configuration in file "config-CrFeHNi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.644097771492255 2^p V(r_1,...,r_N) = -4.644097771492262 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 -1.74116940e+00 -8.22138175e-01 -1.44704787e+00 | -1.74116940e+00 -8.22138175e-01 -1.44704787e+00 1 -3.55675246e+00 9.06841885e+00 -1.61575398e+01 | -3.55675246e+00 9.06841885e+00 -1.61575398e+01 2 -4.22302685e+00 -1.66917125e+01 6.86954265e+00 | -4.22302685e+00 -1.66917125e+01 6.86954265e+00 3 9.52094872e+00 8.44543181e+00 1.07350450e+01 | 9.52094872e+00 8.44543181e+00 1.07350450e+01 4 -1.74116940e+00 -8.22138175e-01 -1.44704787e+00 | -1.74116940e+00 -8.22138175e-01 -1.44704787e+00 5 -3.55675246e+00 9.06841885e+00 -1.61575398e+01 | -3.55675246e+00 9.06841885e+00 -1.61575398e+01 6 -4.22302685e+00 -1.66917125e+01 6.86954265e+00 | -4.22302685e+00 -1.66917125e+01 6.86954265e+00 7 9.52094872e+00 8.44543181e+00 1.07350450e+01 | 9.52094872e+00 8.44543181e+00 1.07350450e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe H Ni, PBC = FTT (Configuration in file "config-CrFeHNi-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)) = 0.09327119050304901 2^p V(r_1,...,r_N) = 0.09327119050309891 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 -1.90978133e+00 -1.33252628e-02 -9.96415623e-01 | -1.90978133e+00 -1.33252628e-02 -9.96415623e-01 1 2.42626619e+01 4.00115961e+00 -2.14315633e+01 | 2.42626619e+01 4.00115961e+00 -2.14315633e+01 2 1.02675761e+01 -1.61537672e+00 3.37738178e+00 | 1.02675761e+01 -1.61537672e+00 3.37738178e+00 3 -3.26204567e+01 -2.37245763e+00 1.90505971e+01 | -3.26204567e+01 -2.37245763e+00 1.90505971e+01 4 -1.90978133e+00 -1.33252628e-02 -9.96415623e-01 | -1.90978133e+00 -1.33252628e-02 -9.96415623e-01 5 2.42626619e+01 4.00115961e+00 -2.14315633e+01 | 2.42626619e+01 4.00115961e+00 -2.14315633e+01 6 1.02675761e+01 -1.61537672e+00 3.37738178e+00 | 1.02675761e+01 -1.61537672e+00 3.37738178e+00 7 -3.26204567e+01 -2.37245763e+00 1.90505971e+01 | -3.26204567e+01 -2.37245763e+00 1.90505971e+01 8 -1.90978133e+00 -1.33252628e-02 -9.96415623e-01 | -1.90978133e+00 -1.33252628e-02 -9.96415623e-01 9 2.42626619e+01 4.00115961e+00 -2.14315633e+01 | 2.42626619e+01 4.00115961e+00 -2.14315633e+01 10 1.02675761e+01 -1.61537672e+00 3.37738178e+00 | 1.02675761e+01 -1.61537672e+00 3.37738178e+00 11 -3.26204567e+01 -2.37245763e+00 1.90505971e+01 | -3.26204567e+01 -2.37245763e+00 1.90505971e+01 12 -1.90978133e+00 -1.33252628e-02 -9.96415623e-01 | -1.90978133e+00 -1.33252628e-02 -9.96415623e-01 13 2.42626619e+01 4.00115961e+00 -2.14315633e+01 | 2.42626619e+01 4.00115961e+00 -2.14315633e+01 14 1.02675761e+01 -1.61537672e+00 3.37738178e+00 | 1.02675761e+01 -1.61537672e+00 3.37738178e+00 15 -3.26204567e+01 -2.37245763e+00 1.90505971e+01 | -3.26204567e+01 -2.37245763e+00 1.90505971e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe H Ni, PBC = FTF (Configuration in file "config-CrFeHNi-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)) = -10.473623535220808 2^p V(r_1,...,r_N) = -10.473623535220803 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 -1.72562959e+00 2.19679300e+00 -1.15659357e+01 | -1.72562959e+00 2.19679300e+00 -1.15659357e+01 1 3.36140862e+00 1.23711627e+00 -1.70122441e+00 | 3.36140862e+00 1.23711627e+00 -1.70122441e+00 2 5.25269903e+00 1.25264485e+00 3.17812031e+00 | 5.25269903e+00 1.25264485e+00 3.17812031e+00 3 -6.88847806e+00 -4.68655412e+00 1.00890398e+01 | -6.88847806e+00 -4.68655412e+00 1.00890398e+01 4 -1.72562959e+00 2.19679300e+00 -1.15659357e+01 | -1.72562959e+00 2.19679300e+00 -1.15659357e+01 5 3.36140862e+00 1.23711627e+00 -1.70122441e+00 | 3.36140862e+00 1.23711627e+00 -1.70122441e+00 6 5.25269903e+00 1.25264485e+00 3.17812031e+00 | 5.25269903e+00 1.25264485e+00 3.17812031e+00 7 -6.88847806e+00 -4.68655412e+00 1.00890398e+01 | -6.88847806e+00 -4.68655412e+00 1.00890398e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe H Ni, PBC = FFT (Configuration in file "config-CrFeHNi-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)) = 5.995158450847599 2^p V(r_1,...,r_N) = 5.995158450847598 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 -2.30480204e+01 -1.02347491e+01 -1.03840177e+01 | -2.30480204e+01 -1.02347491e+01 -1.03840177e+01 1 9.93278444e+00 2.25284108e+01 -7.68130328e+00 | 9.93278444e+00 2.25284108e+01 -7.68130328e+00 2 1.52043684e+01 -1.54752046e+01 1.55914779e+01 | 1.52043684e+01 -1.54752046e+01 1.55914779e+01 3 -2.08913248e+00 3.18154288e+00 2.47384303e+00 | -2.08913248e+00 3.18154288e+00 2.47384303e+00 4 -2.30480204e+01 -1.02347491e+01 -1.03840177e+01 | -2.30480204e+01 -1.02347491e+01 -1.03840177e+01 5 9.93278444e+00 2.25284108e+01 -7.68130328e+00 | 9.93278444e+00 2.25284108e+01 -7.68130328e+00 6 1.52043684e+01 -1.54752046e+01 1.55914779e+01 | 1.52043684e+01 -1.54752046e+01 1.55914779e+01 7 -2.08913248e+00 3.18154288e+00 2.47384303e+00 | -2.08913248e+00 3.18154288e+00 2.47384303e+00 ------------------------------------------------------------------------------------------------------------------------ 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. === Verification check vc-periodicity-support end (2022-08-03 17:30:33) ===