Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:14:56) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 Supported species : Ag Al Au Cu Ni Pd Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-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)) = 364.21142809821606 2^p V(r_1,...,r_N) = 364.21142809821515 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 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 | 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 1 -5.63300635e+01 4.05401957e+01 -2.17189257e+01 | -5.63300635e+01 4.05401957e+01 -2.17189257e+01 2 -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 | -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 3 3.33872070e+01 3.10765007e+01 4.25190020e+01 | 3.33872070e+01 3.10765007e+01 4.25190020e+01 4 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 | 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 5 -5.63300635e+01 4.05401957e+01 -2.17189257e+01 | -5.63300635e+01 4.05401957e+01 -2.17189257e+01 6 -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 | -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 7 3.33872070e+01 3.10765007e+01 4.25190020e+01 | 3.33872070e+01 3.10765007e+01 4.25190020e+01 8 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 | 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 9 -5.63300635e+01 4.05401957e+01 -2.17189257e+01 | -5.63300635e+01 4.05401957e+01 -2.17189257e+01 10 -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 | -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 11 3.33872070e+01 3.10765007e+01 4.25190020e+01 | 3.33872070e+01 3.10765007e+01 4.25190020e+01 12 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 | 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 13 -5.63300635e+01 4.05401957e+01 -2.17189257e+01 | -5.63300635e+01 4.05401957e+01 -2.17189257e+01 14 -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 | -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 15 3.33872070e+01 3.10765007e+01 4.25190020e+01 | 3.33872070e+01 3.10765007e+01 4.25190020e+01 16 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 | 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 17 -5.63300635e+01 4.05401957e+01 -2.17189257e+01 | -5.63300635e+01 4.05401957e+01 -2.17189257e+01 18 -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 | -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 19 3.33872070e+01 3.10765007e+01 4.25190020e+01 | 3.33872070e+01 3.10765007e+01 4.25190020e+01 20 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 | 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 21 -5.63300635e+01 4.05401957e+01 -2.17189257e+01 | -5.63300635e+01 4.05401957e+01 -2.17189257e+01 22 -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 | -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 23 3.33872070e+01 3.10765007e+01 4.25190020e+01 | 3.33872070e+01 3.10765007e+01 4.25190020e+01 24 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 | 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 25 -5.63300635e+01 4.05401957e+01 -2.17189257e+01 | -5.63300635e+01 4.05401957e+01 -2.17189257e+01 26 -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 | -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 27 3.33872070e+01 3.10765007e+01 4.25190020e+01 | 3.33872070e+01 3.10765007e+01 4.25190020e+01 28 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 | 3.27512428e+01 -4.90099380e+01 -1.70584570e+01 29 -5.63300635e+01 4.05401957e+01 -2.17189257e+01 | -5.63300635e+01 4.05401957e+01 -2.17189257e+01 30 -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 | -9.80838637e+00 -2.26067583e+01 -3.74161922e+00 31 3.33872070e+01 3.10765007e+01 4.25190020e+01 | 3.33872070e+01 3.10765007e+01 4.25190020e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-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)) = 146.154818581351 2^p V(r_1,...,r_N) = 146.15481858135053 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 -7.14931270e+00 7.60805937e+00 -3.65941597e+01 | -7.14931270e+00 7.60805937e+00 -3.65941597e+01 1 7.61809627e+00 1.20402501e+01 -4.46680401e+01 | 7.61809627e+00 1.20402501e+01 -4.46680401e+01 2 -6.09203804e+00 -2.16129360e+01 3.55147712e+01 | -6.09203804e+00 -2.16129360e+01 3.55147712e+01 3 5.62325447e+00 1.96462658e+00 4.57474285e+01 | 5.62325447e+00 1.96462658e+00 4.57474285e+01 4 -7.14931270e+00 7.60805937e+00 -3.65941597e+01 | -7.14931270e+00 7.60805937e+00 -3.65941597e+01 5 7.61809627e+00 1.20402501e+01 -4.46680401e+01 | 7.61809627e+00 1.20402501e+01 -4.46680401e+01 6 -6.09203804e+00 -2.16129360e+01 3.55147712e+01 | -6.09203804e+00 -2.16129360e+01 3.55147712e+01 7 5.62325447e+00 1.96462658e+00 4.57474285e+01 | 5.62325447e+00 1.96462658e+00 4.57474285e+01 8 -7.14931270e+00 7.60805937e+00 -3.65941597e+01 | -7.14931270e+00 7.60805937e+00 -3.65941597e+01 9 7.61809627e+00 1.20402501e+01 -4.46680401e+01 | 7.61809627e+00 1.20402501e+01 -4.46680401e+01 10 -6.09203804e+00 -2.16129360e+01 3.55147712e+01 | -6.09203804e+00 -2.16129360e+01 3.55147712e+01 11 5.62325447e+00 1.96462658e+00 4.57474285e+01 | 5.62325447e+00 1.96462658e+00 4.57474285e+01 12 -7.14931270e+00 7.60805937e+00 -3.65941597e+01 | -7.14931270e+00 7.60805937e+00 -3.65941597e+01 13 7.61809627e+00 1.20402501e+01 -4.46680401e+01 | 7.61809627e+00 1.20402501e+01 -4.46680401e+01 14 -6.09203804e+00 -2.16129360e+01 3.55147712e+01 | -6.09203804e+00 -2.16129360e+01 3.55147712e+01 15 5.62325447e+00 1.96462658e+00 4.57474285e+01 | 5.62325447e+00 1.96462658e+00 4.57474285e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-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)) = 136.76654562893702 2^p V(r_1,...,r_N) = 136.7665456289364 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 -2.95648289e+01 -2.45926936e+01 4.11435645e+01 | -2.95648289e+01 -2.45926936e+01 4.11435645e+01 1 1.94082938e+01 2.40605339e+01 3.51939288e+01 | 1.94082938e+01 2.40605339e+01 3.51939288e+01 2 3.50644487e+01 -2.96376503e+01 -4.45524070e+01 | 3.50644487e+01 -2.96376503e+01 -4.45524070e+01 3 -2.49079136e+01 3.01698100e+01 -3.17850863e+01 | -2.49079136e+01 3.01698100e+01 -3.17850863e+01 4 -2.95648289e+01 -2.45926936e+01 4.11435645e+01 | -2.95648289e+01 -2.45926936e+01 4.11435645e+01 5 1.94082938e+01 2.40605339e+01 3.51939288e+01 | 1.94082938e+01 2.40605339e+01 3.51939288e+01 6 3.50644487e+01 -2.96376503e+01 -4.45524070e+01 | 3.50644487e+01 -2.96376503e+01 -4.45524070e+01 7 -2.49079136e+01 3.01698100e+01 -3.17850863e+01 | -2.49079136e+01 3.01698100e+01 -3.17850863e+01 8 -2.95648289e+01 -2.45926936e+01 4.11435645e+01 | -2.95648289e+01 -2.45926936e+01 4.11435645e+01 9 1.94082938e+01 2.40605339e+01 3.51939288e+01 | 1.94082938e+01 2.40605339e+01 3.51939288e+01 10 3.50644487e+01 -2.96376503e+01 -4.45524070e+01 | 3.50644487e+01 -2.96376503e+01 -4.45524070e+01 11 -2.49079136e+01 3.01698100e+01 -3.17850863e+01 | -2.49079136e+01 3.01698100e+01 -3.17850863e+01 12 -2.95648289e+01 -2.45926936e+01 4.11435645e+01 | -2.95648289e+01 -2.45926936e+01 4.11435645e+01 13 1.94082938e+01 2.40605339e+01 3.51939288e+01 | 1.94082938e+01 2.40605339e+01 3.51939288e+01 14 3.50644487e+01 -2.96376503e+01 -4.45524070e+01 | 3.50644487e+01 -2.96376503e+01 -4.45524070e+01 15 -2.49079136e+01 3.01698100e+01 -3.17850863e+01 | -2.49079136e+01 3.01698100e+01 -3.17850863e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-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)) = 101.38073857880013 2^p V(r_1,...,r_N) = 101.3807385787999 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 -3.09700567e+01 -3.51891880e+01 -4.39124148e+01 | -3.09700567e+01 -3.51891880e+01 -4.39124148e+01 1 2.24950955e+01 6.96209316e+01 -5.91183862e+01 | 2.24950955e+01 6.96209316e+01 -5.91183862e+01 2 2.99838182e+01 -6.74059724e+01 6.91518885e+01 | 2.99838182e+01 -6.74059724e+01 6.91518885e+01 3 -2.15088570e+01 3.29742288e+01 3.38789125e+01 | -2.15088570e+01 3.29742288e+01 3.38789125e+01 4 -3.09700567e+01 -3.51891880e+01 -4.39124148e+01 | -3.09700567e+01 -3.51891880e+01 -4.39124148e+01 5 2.24950955e+01 6.96209316e+01 -5.91183862e+01 | 2.24950955e+01 6.96209316e+01 -5.91183862e+01 6 2.99838182e+01 -6.74059724e+01 6.91518885e+01 | 2.99838182e+01 -6.74059724e+01 6.91518885e+01 7 -2.15088570e+01 3.29742288e+01 3.38789125e+01 | -2.15088570e+01 3.29742288e+01 3.38789125e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-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)) = 141.42240406236516 2^p V(r_1,...,r_N) = 141.4224040623643 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 -3.23061011e+01 6.96250918e+00 6.94246871e+00 | -3.23061011e+01 6.96250918e+00 6.94246871e+00 1 3.38155848e+01 -2.90901427e+01 2.64935629e+01 | 3.38155848e+01 -2.90901427e+01 2.64935629e+01 2 3.80889809e+01 3.73713700e+01 -2.48036198e+01 | 3.80889809e+01 3.73713700e+01 -2.48036198e+01 3 -3.95984646e+01 -1.52437365e+01 -8.63241181e+00 | -3.95984646e+01 -1.52437365e+01 -8.63241181e+00 4 -3.23061011e+01 6.96250918e+00 6.94246871e+00 | -3.23061011e+01 6.96250918e+00 6.94246871e+00 5 3.38155848e+01 -2.90901427e+01 2.64935629e+01 | 3.38155848e+01 -2.90901427e+01 2.64935629e+01 6 3.80889809e+01 3.73713700e+01 -2.48036198e+01 | 3.80889809e+01 3.73713700e+01 -2.48036198e+01 7 -3.95984646e+01 -1.52437365e+01 -8.63241181e+00 | -3.95984646e+01 -1.52437365e+01 -8.63241181e+00 8 -3.23061011e+01 6.96250918e+00 6.94246871e+00 | -3.23061011e+01 6.96250918e+00 6.94246871e+00 9 3.38155848e+01 -2.90901427e+01 2.64935629e+01 | 3.38155848e+01 -2.90901427e+01 2.64935629e+01 10 3.80889809e+01 3.73713700e+01 -2.48036198e+01 | 3.80889809e+01 3.73713700e+01 -2.48036198e+01 11 -3.95984646e+01 -1.52437365e+01 -8.63241181e+00 | -3.95984646e+01 -1.52437365e+01 -8.63241181e+00 12 -3.23061011e+01 6.96250918e+00 6.94246871e+00 | -3.23061011e+01 6.96250918e+00 6.94246871e+00 13 3.38155848e+01 -2.90901427e+01 2.64935629e+01 | 3.38155848e+01 -2.90901427e+01 2.64935629e+01 14 3.80889809e+01 3.73713700e+01 -2.48036198e+01 | 3.80889809e+01 3.73713700e+01 -2.48036198e+01 15 -3.95984646e+01 -1.52437365e+01 -8.63241181e+00 | -3.95984646e+01 -1.52437365e+01 -8.63241181e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-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)) = 138.02952092582538 2^p V(r_1,...,r_N) = 138.02952092582524 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 -6.27156114e+01 4.16014958e+01 -5.54424393e+01 | -6.27156114e+01 4.16014958e+01 -5.54424393e+01 1 7.72307609e+01 -4.15034645e+01 -5.70789766e+01 | 7.72307609e+01 -4.15034645e+01 -5.70789766e+01 2 5.73367671e+01 2.79685823e+01 5.10591134e+01 | 5.73367671e+01 2.79685823e+01 5.10591134e+01 3 -7.18519166e+01 -2.80666135e+01 6.14623025e+01 | -7.18519166e+01 -2.80666135e+01 6.14623025e+01 4 -6.27156114e+01 4.16014958e+01 -5.54424393e+01 | -6.27156114e+01 4.16014958e+01 -5.54424393e+01 5 7.72307609e+01 -4.15034645e+01 -5.70789766e+01 | 7.72307609e+01 -4.15034645e+01 -5.70789766e+01 6 5.73367671e+01 2.79685823e+01 5.10591134e+01 | 5.73367671e+01 2.79685823e+01 5.10591134e+01 7 -7.18519166e+01 -2.80666135e+01 6.14623025e+01 | -7.18519166e+01 -2.80666135e+01 6.14623025e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-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)) = 42.74084373875952 2^p V(r_1,...,r_N) = 42.740843738759445 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 -2.33302618e+01 -3.39461058e+01 -2.20296765e+01 | -2.33302618e+01 -3.39461058e+01 -2.20296765e+01 1 2.93773141e+01 2.88435554e+01 -2.81489034e+01 | 2.93773141e+01 2.88435554e+01 -2.81489034e+01 2 2.00122907e+01 -2.86473852e+01 2.19560776e+01 | 2.00122907e+01 -2.86473852e+01 2.19560776e+01 3 -2.60593429e+01 3.37499356e+01 2.82225023e+01 | -2.60593429e+01 3.37499356e+01 2.82225023e+01 4 -2.33302618e+01 -3.39461058e+01 -2.20296765e+01 | -2.33302618e+01 -3.39461058e+01 -2.20296765e+01 5 2.93773141e+01 2.88435554e+01 -2.81489034e+01 | 2.93773141e+01 2.88435554e+01 -2.81489034e+01 6 2.00122907e+01 -2.86473852e+01 2.19560776e+01 | 2.00122907e+01 -2.86473852e+01 2.19560776e+01 7 -2.60593429e+01 3.37499356e+01 2.82225023e+01 | -2.60593429e+01 3.37499356e+01 2.82225023e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = -31.81714463870919 2^p V(r_1,...,r_N) = -31.817144638709728 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 -2.65285856e+00 5.69907370e+00 1.10194891e+00 | -2.65285856e+00 5.69907370e+00 1.10194891e+00 1 -9.61966982e-01 -4.65375211e+00 3.29847604e+00 | -9.61966982e-01 -4.65375211e+00 3.29847604e+00 2 -8.86341879e-01 7.01327246e+00 -5.47791158e+00 | -8.86341879e-01 7.01327246e+00 -5.47791158e+00 3 4.50116742e+00 -8.05859406e+00 1.07748663e+00 | 4.50116742e+00 -8.05859406e+00 1.07748663e+00 4 -2.65285856e+00 5.69907370e+00 1.10194891e+00 | -2.65285856e+00 5.69907370e+00 1.10194891e+00 5 -9.61966982e-01 -4.65375211e+00 3.29847604e+00 | -9.61966982e-01 -4.65375211e+00 3.29847604e+00 6 -8.86341879e-01 7.01327246e+00 -5.47791158e+00 | -8.86341879e-01 7.01327246e+00 -5.47791158e+00 7 4.50116742e+00 -8.05859406e+00 1.07748663e+00 | 4.50116742e+00 -8.05859406e+00 1.07748663e+00 8 -2.65285856e+00 5.69907370e+00 1.10194891e+00 | -2.65285856e+00 5.69907370e+00 1.10194891e+00 9 -9.61966982e-01 -4.65375211e+00 3.29847604e+00 | -9.61966982e-01 -4.65375211e+00 3.29847604e+00 10 -8.86341879e-01 7.01327246e+00 -5.47791158e+00 | -8.86341879e-01 7.01327246e+00 -5.47791158e+00 11 4.50116742e+00 -8.05859406e+00 1.07748663e+00 | 4.50116742e+00 -8.05859406e+00 1.07748663e+00 12 -2.65285856e+00 5.69907370e+00 1.10194891e+00 | -2.65285856e+00 5.69907370e+00 1.10194891e+00 13 -9.61966982e-01 -4.65375211e+00 3.29847604e+00 | -9.61966982e-01 -4.65375211e+00 3.29847604e+00 14 -8.86341879e-01 7.01327246e+00 -5.47791158e+00 | -8.86341879e-01 7.01327246e+00 -5.47791158e+00 15 4.50116742e+00 -8.05859406e+00 1.07748663e+00 | 4.50116742e+00 -8.05859406e+00 1.07748663e+00 16 -2.65285856e+00 5.69907370e+00 1.10194891e+00 | -2.65285856e+00 5.69907370e+00 1.10194891e+00 17 -9.61966982e-01 -4.65375211e+00 3.29847604e+00 | -9.61966982e-01 -4.65375211e+00 3.29847604e+00 18 -8.86341879e-01 7.01327246e+00 -5.47791158e+00 | -8.86341879e-01 7.01327246e+00 -5.47791158e+00 19 4.50116742e+00 -8.05859406e+00 1.07748663e+00 | 4.50116742e+00 -8.05859406e+00 1.07748663e+00 20 -2.65285856e+00 5.69907370e+00 1.10194891e+00 | -2.65285856e+00 5.69907370e+00 1.10194891e+00 21 -9.61966982e-01 -4.65375211e+00 3.29847604e+00 | -9.61966982e-01 -4.65375211e+00 3.29847604e+00 22 -8.86341879e-01 7.01327246e+00 -5.47791158e+00 | -8.86341879e-01 7.01327246e+00 -5.47791158e+00 23 4.50116742e+00 -8.05859406e+00 1.07748663e+00 | 4.50116742e+00 -8.05859406e+00 1.07748663e+00 24 -2.65285856e+00 5.69907370e+00 1.10194891e+00 | -2.65285856e+00 5.69907370e+00 1.10194891e+00 25 -9.61966982e-01 -4.65375211e+00 3.29847604e+00 | -9.61966982e-01 -4.65375211e+00 3.29847604e+00 26 -8.86341879e-01 7.01327246e+00 -5.47791158e+00 | -8.86341879e-01 7.01327246e+00 -5.47791158e+00 27 4.50116742e+00 -8.05859406e+00 1.07748663e+00 | 4.50116742e+00 -8.05859406e+00 1.07748663e+00 28 -2.65285856e+00 5.69907370e+00 1.10194891e+00 | -2.65285856e+00 5.69907370e+00 1.10194891e+00 29 -9.61966982e-01 -4.65375211e+00 3.29847604e+00 | -9.61966982e-01 -4.65375211e+00 3.29847604e+00 30 -8.86341879e-01 7.01327246e+00 -5.47791158e+00 | -8.86341879e-01 7.01327246e+00 -5.47791158e+00 31 4.50116742e+00 -8.05859406e+00 1.07748663e+00 | 4.50116742e+00 -8.05859406e+00 1.07748663e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 15.988549293010767 2^p V(r_1,...,r_N) = 15.988549293010667 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 2.46297361e+00 -3.96689833e+00 -8.94315808e+00 | 2.46297361e+00 -3.96689833e+00 -8.94315808e+00 1 -4.93212231e+00 6.92622304e+00 -1.00588123e+01 | -4.93212231e+00 6.92622304e+00 -1.00588123e+01 2 6.20769359e+00 -6.14980062e+00 1.04575081e+01 | 6.20769359e+00 -6.14980062e+00 1.04575081e+01 3 -3.73854489e+00 3.19047591e+00 8.54446232e+00 | -3.73854489e+00 3.19047591e+00 8.54446232e+00 4 2.46297361e+00 -3.96689833e+00 -8.94315808e+00 | 2.46297361e+00 -3.96689833e+00 -8.94315808e+00 5 -4.93212231e+00 6.92622304e+00 -1.00588123e+01 | -4.93212231e+00 6.92622304e+00 -1.00588123e+01 6 6.20769359e+00 -6.14980062e+00 1.04575081e+01 | 6.20769359e+00 -6.14980062e+00 1.04575081e+01 7 -3.73854489e+00 3.19047591e+00 8.54446232e+00 | -3.73854489e+00 3.19047591e+00 8.54446232e+00 8 2.46297361e+00 -3.96689833e+00 -8.94315808e+00 | 2.46297361e+00 -3.96689833e+00 -8.94315808e+00 9 -4.93212231e+00 6.92622304e+00 -1.00588123e+01 | -4.93212231e+00 6.92622304e+00 -1.00588123e+01 10 6.20769359e+00 -6.14980062e+00 1.04575081e+01 | 6.20769359e+00 -6.14980062e+00 1.04575081e+01 11 -3.73854489e+00 3.19047591e+00 8.54446232e+00 | -3.73854489e+00 3.19047591e+00 8.54446232e+00 12 2.46297361e+00 -3.96689833e+00 -8.94315808e+00 | 2.46297361e+00 -3.96689833e+00 -8.94315808e+00 13 -4.93212231e+00 6.92622304e+00 -1.00588123e+01 | -4.93212231e+00 6.92622304e+00 -1.00588123e+01 14 6.20769359e+00 -6.14980062e+00 1.04575081e+01 | 6.20769359e+00 -6.14980062e+00 1.04575081e+01 15 -3.73854489e+00 3.19047591e+00 8.54446232e+00 | -3.73854489e+00 3.19047591e+00 8.54446232e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 19.838360473711024 2^p V(r_1,...,r_N) = 19.838360473711216 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 1.02492901e+01 -1.04344421e+01 1.18694285e+01 | 1.02492901e+01 -1.04344421e+01 1.18694285e+01 1 1.59521406e+00 9.60795572e+00 9.58502191e+00 | 1.59521406e+00 9.60795572e+00 9.58502191e+00 2 -7.27515578e+00 -8.54576179e+00 -1.12170980e+01 | -7.27515578e+00 -8.54576179e+00 -1.12170980e+01 3 -4.56934840e+00 9.37224820e+00 -1.02373524e+01 | -4.56934840e+00 9.37224820e+00 -1.02373524e+01 4 1.02492901e+01 -1.04344421e+01 1.18694285e+01 | 1.02492901e+01 -1.04344421e+01 1.18694285e+01 5 1.59521406e+00 9.60795572e+00 9.58502191e+00 | 1.59521406e+00 9.60795572e+00 9.58502191e+00 6 -7.27515578e+00 -8.54576179e+00 -1.12170980e+01 | -7.27515578e+00 -8.54576179e+00 -1.12170980e+01 7 -4.56934840e+00 9.37224820e+00 -1.02373524e+01 | -4.56934840e+00 9.37224820e+00 -1.02373524e+01 8 1.02492901e+01 -1.04344421e+01 1.18694285e+01 | 1.02492901e+01 -1.04344421e+01 1.18694285e+01 9 1.59521406e+00 9.60795572e+00 9.58502191e+00 | 1.59521406e+00 9.60795572e+00 9.58502191e+00 10 -7.27515578e+00 -8.54576179e+00 -1.12170980e+01 | -7.27515578e+00 -8.54576179e+00 -1.12170980e+01 11 -4.56934840e+00 9.37224820e+00 -1.02373524e+01 | -4.56934840e+00 9.37224820e+00 -1.02373524e+01 12 1.02492901e+01 -1.04344421e+01 1.18694285e+01 | 1.02492901e+01 -1.04344421e+01 1.18694285e+01 13 1.59521406e+00 9.60795572e+00 9.58502191e+00 | 1.59521406e+00 9.60795572e+00 9.58502191e+00 14 -7.27515578e+00 -8.54576179e+00 -1.12170980e+01 | -7.27515578e+00 -8.54576179e+00 -1.12170980e+01 15 -4.56934840e+00 9.37224820e+00 -1.02373524e+01 | -4.56934840e+00 9.37224820e+00 -1.02373524e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 10.684703363641125 2^p V(r_1,...,r_N) = 10.684703363641106 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 4.06110691e+00 -1.30021518e+01 -1.10466020e+01 | 4.06110691e+00 -1.30021518e+01 -1.10466020e+01 1 -3.29522471e-01 9.91344968e+00 -1.15238825e+01 | -3.29522471e-01 9.91344968e+00 -1.15238825e+01 2 -3.24698823e-01 -9.48814665e+00 1.13973309e+01 | -3.24698823e-01 -9.48814665e+00 1.13973309e+01 3 -3.40688562e+00 1.25768488e+01 1.11731536e+01 | -3.40688562e+00 1.25768488e+01 1.11731536e+01 4 4.06110691e+00 -1.30021518e+01 -1.10466020e+01 | 4.06110691e+00 -1.30021518e+01 -1.10466020e+01 5 -3.29522471e-01 9.91344968e+00 -1.15238825e+01 | -3.29522471e-01 9.91344968e+00 -1.15238825e+01 6 -3.24698823e-01 -9.48814665e+00 1.13973309e+01 | -3.24698823e-01 -9.48814665e+00 1.13973309e+01 7 -3.40688562e+00 1.25768488e+01 1.11731536e+01 | -3.40688562e+00 1.25768488e+01 1.11731536e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 4.890646095376449 2^p V(r_1,...,r_N) = 4.890646095376375 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 -6.93752700e+00 -1.25962672e+01 -1.31366567e+01 | -6.93752700e+00 -1.25962672e+01 -1.31366567e+01 1 5.48349467e+00 5.04085908e+00 -5.09510770e+00 | 5.48349467e+00 5.04085908e+00 -5.09510770e+00 2 7.52665073e+00 -5.54241884e+00 5.68277735e+00 | 7.52665073e+00 -5.54241884e+00 5.68277735e+00 3 -6.07261840e+00 1.30978269e+01 1.25489870e+01 | -6.07261840e+00 1.30978269e+01 1.25489870e+01 4 -6.93752700e+00 -1.25962672e+01 -1.31366567e+01 | -6.93752700e+00 -1.25962672e+01 -1.31366567e+01 5 5.48349467e+00 5.04085908e+00 -5.09510770e+00 | 5.48349467e+00 5.04085908e+00 -5.09510770e+00 6 7.52665073e+00 -5.54241884e+00 5.68277735e+00 | 7.52665073e+00 -5.54241884e+00 5.68277735e+00 7 -6.07261840e+00 1.30978269e+01 1.25489870e+01 | -6.07261840e+00 1.30978269e+01 1.25489870e+01 8 -6.93752700e+00 -1.25962672e+01 -1.31366567e+01 | -6.93752700e+00 -1.25962672e+01 -1.31366567e+01 9 5.48349467e+00 5.04085908e+00 -5.09510770e+00 | 5.48349467e+00 5.04085908e+00 -5.09510770e+00 10 7.52665073e+00 -5.54241884e+00 5.68277735e+00 | 7.52665073e+00 -5.54241884e+00 5.68277735e+00 11 -6.07261840e+00 1.30978269e+01 1.25489870e+01 | -6.07261840e+00 1.30978269e+01 1.25489870e+01 12 -6.93752700e+00 -1.25962672e+01 -1.31366567e+01 | -6.93752700e+00 -1.25962672e+01 -1.31366567e+01 13 5.48349467e+00 5.04085908e+00 -5.09510770e+00 | 5.48349467e+00 5.04085908e+00 -5.09510770e+00 14 7.52665073e+00 -5.54241884e+00 5.68277735e+00 | 7.52665073e+00 -5.54241884e+00 5.68277735e+00 15 -6.07261840e+00 1.30978269e+01 1.25489870e+01 | -6.07261840e+00 1.30978269e+01 1.25489870e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 12.848936277101014 2^p V(r_1,...,r_N) = 12.848936277100988 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 -1.09775013e+01 -5.67416746e+00 -9.60293847e+00 | -1.09775013e+01 -5.67416746e+00 -9.60293847e+00 1 1.44197731e+01 7.88571343e+00 -1.21892491e+01 | 1.44197731e+01 7.88571343e+00 -1.21892491e+01 2 1.03099959e+01 -8.26579451e+00 1.27239172e+01 | 1.03099959e+01 -8.26579451e+00 1.27239172e+01 3 -1.37522676e+01 6.05424854e+00 9.06827037e+00 | -1.37522676e+01 6.05424854e+00 9.06827037e+00 4 -1.09775013e+01 -5.67416746e+00 -9.60293847e+00 | -1.09775013e+01 -5.67416746e+00 -9.60293847e+00 5 1.44197731e+01 7.88571343e+00 -1.21892491e+01 | 1.44197731e+01 7.88571343e+00 -1.21892491e+01 6 1.03099959e+01 -8.26579451e+00 1.27239172e+01 | 1.03099959e+01 -8.26579451e+00 1.27239172e+01 7 -1.37522676e+01 6.05424854e+00 9.06827037e+00 | -1.37522676e+01 6.05424854e+00 9.06827037e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 4.931225463465695 2^p V(r_1,...,r_N) = 4.931225463465724 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 -7.49584236e+00 -1.21480526e+01 4.48096835e+00 | -7.49584236e+00 -1.21480526e+01 4.48096835e+00 1 1.02512194e+01 1.00048978e+01 4.49732580e+00 | 1.02512194e+01 1.00048978e+01 4.49732580e+00 2 8.80233292e+00 -7.16761367e+00 -7.40168792e-01 | 8.80233292e+00 -7.16761367e+00 -7.40168792e-01 3 -1.15577099e+01 9.31076851e+00 -8.23812536e+00 | -1.15577099e+01 9.31076851e+00 -8.23812536e+00 4 -7.49584236e+00 -1.21480526e+01 4.48096835e+00 | -7.49584236e+00 -1.21480526e+01 4.48096835e+00 5 1.02512194e+01 1.00048978e+01 4.49732580e+00 | 1.02512194e+01 1.00048978e+01 4.49732580e+00 6 8.80233292e+00 -7.16761367e+00 -7.40168792e-01 | 8.80233292e+00 -7.16761367e+00 -7.40168792e-01 7 -1.15577099e+01 9.31076851e+00 -8.23812536e+00 | -1.15577099e+01 9.31076851e+00 -8.23812536e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 993.8234336847265 2^p V(r_1,...,r_N) = 993.823433684727 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 6.39862437e+01 5.08979791e+01 3.93686168e+01 | 6.39862437e+01 5.08979791e+01 3.93686168e+01 1 -5.84653389e+01 -6.80488071e+01 2.07057275e+01 | -5.84653389e+01 -6.80488071e+01 2.07057275e+01 2 -1.28234987e+02 1.27673807e+02 -4.80483846e+01 | -1.28234987e+02 1.27673807e+02 -4.80483846e+01 3 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 | 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 4 6.39862437e+01 5.08979791e+01 3.93686168e+01 | 6.39862437e+01 5.08979791e+01 3.93686168e+01 5 -5.84653389e+01 -6.80488071e+01 2.07057275e+01 | -5.84653389e+01 -6.80488071e+01 2.07057275e+01 6 -1.28234987e+02 1.27673807e+02 -4.80483846e+01 | -1.28234987e+02 1.27673807e+02 -4.80483846e+01 7 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 | 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 8 6.39862437e+01 5.08979791e+01 3.93686168e+01 | 6.39862437e+01 5.08979791e+01 3.93686168e+01 9 -5.84653389e+01 -6.80488071e+01 2.07057275e+01 | -5.84653389e+01 -6.80488071e+01 2.07057275e+01 10 -1.28234987e+02 1.27673807e+02 -4.80483846e+01 | -1.28234987e+02 1.27673807e+02 -4.80483846e+01 11 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 | 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 12 6.39862437e+01 5.08979791e+01 3.93686168e+01 | 6.39862437e+01 5.08979791e+01 3.93686168e+01 13 -5.84653389e+01 -6.80488071e+01 2.07057275e+01 | -5.84653389e+01 -6.80488071e+01 2.07057275e+01 14 -1.28234987e+02 1.27673807e+02 -4.80483846e+01 | -1.28234987e+02 1.27673807e+02 -4.80483846e+01 15 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 | 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 16 6.39862437e+01 5.08979791e+01 3.93686168e+01 | 6.39862437e+01 5.08979791e+01 3.93686168e+01 17 -5.84653389e+01 -6.80488071e+01 2.07057275e+01 | -5.84653389e+01 -6.80488071e+01 2.07057275e+01 18 -1.28234987e+02 1.27673807e+02 -4.80483846e+01 | -1.28234987e+02 1.27673807e+02 -4.80483846e+01 19 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 | 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 20 6.39862437e+01 5.08979791e+01 3.93686168e+01 | 6.39862437e+01 5.08979791e+01 3.93686168e+01 21 -5.84653389e+01 -6.80488071e+01 2.07057275e+01 | -5.84653389e+01 -6.80488071e+01 2.07057275e+01 22 -1.28234987e+02 1.27673807e+02 -4.80483846e+01 | -1.28234987e+02 1.27673807e+02 -4.80483846e+01 23 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 | 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 24 6.39862437e+01 5.08979791e+01 3.93686168e+01 | 6.39862437e+01 5.08979791e+01 3.93686168e+01 25 -5.84653389e+01 -6.80488071e+01 2.07057275e+01 | -5.84653389e+01 -6.80488071e+01 2.07057275e+01 26 -1.28234987e+02 1.27673807e+02 -4.80483846e+01 | -1.28234987e+02 1.27673807e+02 -4.80483846e+01 27 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 | 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 28 6.39862437e+01 5.08979791e+01 3.93686168e+01 | 6.39862437e+01 5.08979791e+01 3.93686168e+01 29 -5.84653389e+01 -6.80488071e+01 2.07057275e+01 | -5.84653389e+01 -6.80488071e+01 2.07057275e+01 30 -1.28234987e+02 1.27673807e+02 -4.80483846e+01 | -1.28234987e+02 1.27673807e+02 -4.80483846e+01 31 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 | 1.22714083e+02 -1.10522979e+02 -1.20259597e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 244.00040906841105 2^p V(r_1,...,r_N) = 244.00040906841184 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 -3.17929045e+01 -2.58962373e+01 -6.23956363e+01 | -3.17929045e+01 -2.58962373e+01 -6.23956363e+01 1 2.48090115e+01 -5.56637018e+00 -7.01649600e+01 | 2.48090115e+01 -5.56637018e+00 -7.01649600e+01 2 3.01317294e+01 1.21630100e+01 7.61276237e+01 | 3.01317294e+01 1.21630100e+01 7.61276237e+01 3 -2.31478364e+01 1.92995975e+01 5.64329726e+01 | -2.31478364e+01 1.92995975e+01 5.64329726e+01 4 -3.17929045e+01 -2.58962373e+01 -6.23956363e+01 | -3.17929045e+01 -2.58962373e+01 -6.23956363e+01 5 2.48090115e+01 -5.56637018e+00 -7.01649600e+01 | 2.48090115e+01 -5.56637018e+00 -7.01649600e+01 6 3.01317294e+01 1.21630100e+01 7.61276237e+01 | 3.01317294e+01 1.21630100e+01 7.61276237e+01 7 -2.31478364e+01 1.92995975e+01 5.64329726e+01 | -2.31478364e+01 1.92995975e+01 5.64329726e+01 8 -3.17929045e+01 -2.58962373e+01 -6.23956363e+01 | -3.17929045e+01 -2.58962373e+01 -6.23956363e+01 9 2.48090115e+01 -5.56637018e+00 -7.01649600e+01 | 2.48090115e+01 -5.56637018e+00 -7.01649600e+01 10 3.01317294e+01 1.21630100e+01 7.61276237e+01 | 3.01317294e+01 1.21630100e+01 7.61276237e+01 11 -2.31478364e+01 1.92995975e+01 5.64329726e+01 | -2.31478364e+01 1.92995975e+01 5.64329726e+01 12 -3.17929045e+01 -2.58962373e+01 -6.23956363e+01 | -3.17929045e+01 -2.58962373e+01 -6.23956363e+01 13 2.48090115e+01 -5.56637018e+00 -7.01649600e+01 | 2.48090115e+01 -5.56637018e+00 -7.01649600e+01 14 3.01317294e+01 1.21630100e+01 7.61276237e+01 | 3.01317294e+01 1.21630100e+01 7.61276237e+01 15 -2.31478364e+01 1.92995975e+01 5.64329726e+01 | -2.31478364e+01 1.92995975e+01 5.64329726e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 218.79238557514805 2^p V(r_1,...,r_N) = 218.7923855751479 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 -1.86233142e+01 -4.18512202e+01 -4.09896158e+01 | -1.86233142e+01 -4.18512202e+01 -4.09896158e+01 1 -3.60504005e+01 4.90180700e+01 -2.64746941e+01 | -3.60504005e+01 4.90180700e+01 -2.64746941e+01 2 9.76422215e+00 -5.24951610e+01 4.28733579e+01 | 9.76422215e+00 -5.24951610e+01 4.28733579e+01 3 4.49094926e+01 4.53283112e+01 2.45909520e+01 | 4.49094926e+01 4.53283112e+01 2.45909520e+01 4 -1.86233142e+01 -4.18512202e+01 -4.09896158e+01 | -1.86233142e+01 -4.18512202e+01 -4.09896158e+01 5 -3.60504005e+01 4.90180700e+01 -2.64746941e+01 | -3.60504005e+01 4.90180700e+01 -2.64746941e+01 6 9.76422215e+00 -5.24951610e+01 4.28733579e+01 | 9.76422215e+00 -5.24951610e+01 4.28733579e+01 7 4.49094926e+01 4.53283112e+01 2.45909520e+01 | 4.49094926e+01 4.53283112e+01 2.45909520e+01 8 -1.86233142e+01 -4.18512202e+01 -4.09896158e+01 | -1.86233142e+01 -4.18512202e+01 -4.09896158e+01 9 -3.60504005e+01 4.90180700e+01 -2.64746941e+01 | -3.60504005e+01 4.90180700e+01 -2.64746941e+01 10 9.76422215e+00 -5.24951610e+01 4.28733579e+01 | 9.76422215e+00 -5.24951610e+01 4.28733579e+01 11 4.49094926e+01 4.53283112e+01 2.45909520e+01 | 4.49094926e+01 4.53283112e+01 2.45909520e+01 12 -1.86233142e+01 -4.18512202e+01 -4.09896158e+01 | -1.86233142e+01 -4.18512202e+01 -4.09896158e+01 13 -3.60504005e+01 4.90180700e+01 -2.64746941e+01 | -3.60504005e+01 4.90180700e+01 -2.64746941e+01 14 9.76422215e+00 -5.24951610e+01 4.28733579e+01 | 9.76422215e+00 -5.24951610e+01 4.28733579e+01 15 4.49094926e+01 4.53283112e+01 2.45909520e+01 | 4.49094926e+01 4.53283112e+01 2.45909520e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 47.88099981543332 2^p V(r_1,...,r_N) = 47.88099981543333 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 1.79823990e+01 -2.90247203e+01 -3.59525736e+01 | 1.79823990e+01 -2.90247203e+01 -3.59525736e+01 1 -6.70371596e+00 4.35686304e+01 -3.31836494e+01 | -6.70371596e+00 4.35686304e+01 -3.31836494e+01 2 3.40796164e+00 -5.36021389e+01 3.61630529e+01 | 3.40796164e+00 -5.36021389e+01 3.61630529e+01 3 -1.46866447e+01 3.90582288e+01 3.29731701e+01 | -1.46866447e+01 3.90582288e+01 3.29731701e+01 4 1.79823990e+01 -2.90247203e+01 -3.59525736e+01 | 1.79823990e+01 -2.90247203e+01 -3.59525736e+01 5 -6.70371596e+00 4.35686304e+01 -3.31836494e+01 | -6.70371596e+00 4.35686304e+01 -3.31836494e+01 6 3.40796164e+00 -5.36021389e+01 3.61630529e+01 | 3.40796164e+00 -5.36021389e+01 3.61630529e+01 7 -1.46866447e+01 3.90582288e+01 3.29731701e+01 | -1.46866447e+01 3.90582288e+01 3.29731701e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 303.34095466931376 2^p V(r_1,...,r_N) = 303.3409546693144 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 -7.75101752e+01 3.76771881e+01 1.89525879e+00 | -7.75101752e+01 3.76771881e+01 1.89525879e+00 1 6.06285856e+01 -2.03556402e+01 1.35806413e+01 | 6.06285856e+01 -2.03556402e+01 1.35806413e+01 2 9.49973378e+01 4.41647939e+01 1.20573905e+01 | 9.49973378e+01 4.41647939e+01 1.20573905e+01 3 -7.81157482e+01 -6.14863417e+01 -2.75332906e+01 | -7.81157482e+01 -6.14863417e+01 -2.75332906e+01 4 -7.75101752e+01 3.76771881e+01 1.89525879e+00 | -7.75101752e+01 3.76771881e+01 1.89525879e+00 5 6.06285856e+01 -2.03556402e+01 1.35806413e+01 | 6.06285856e+01 -2.03556402e+01 1.35806413e+01 6 9.49973378e+01 4.41647939e+01 1.20573905e+01 | 9.49973378e+01 4.41647939e+01 1.20573905e+01 7 -7.81157482e+01 -6.14863417e+01 -2.75332906e+01 | -7.81157482e+01 -6.14863417e+01 -2.75332906e+01 8 -7.75101752e+01 3.76771881e+01 1.89525879e+00 | -7.75101752e+01 3.76771881e+01 1.89525879e+00 9 6.06285856e+01 -2.03556402e+01 1.35806413e+01 | 6.06285856e+01 -2.03556402e+01 1.35806413e+01 10 9.49973378e+01 4.41647939e+01 1.20573905e+01 | 9.49973378e+01 4.41647939e+01 1.20573905e+01 11 -7.81157482e+01 -6.14863417e+01 -2.75332906e+01 | -7.81157482e+01 -6.14863417e+01 -2.75332906e+01 12 -7.75101752e+01 3.76771881e+01 1.89525879e+00 | -7.75101752e+01 3.76771881e+01 1.89525879e+00 13 6.06285856e+01 -2.03556402e+01 1.35806413e+01 | 6.06285856e+01 -2.03556402e+01 1.35806413e+01 14 9.49973378e+01 4.41647939e+01 1.20573905e+01 | 9.49973378e+01 4.41647939e+01 1.20573905e+01 15 -7.81157482e+01 -6.14863417e+01 -2.75332906e+01 | -7.81157482e+01 -6.14863417e+01 -2.75332906e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 293.48635032891264 2^p V(r_1,...,r_N) = 293.486350328913 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 -1.06718380e+02 -5.42428272e+01 -1.52392089e+02 | -1.06718380e+02 -5.42428272e+01 -1.52392089e+02 1 9.13692413e+01 -1.13528755e+02 -1.77445956e+02 | 9.13692413e+01 -1.13528755e+02 -1.77445956e+02 2 9.78731977e+01 9.80796899e+01 1.87059469e+02 | 9.78731977e+01 9.80796899e+01 1.87059469e+02 3 -8.25240594e+01 6.96918922e+01 1.42778577e+02 | -8.25240594e+01 6.96918922e+01 1.42778577e+02 4 -1.06718380e+02 -5.42428272e+01 -1.52392089e+02 | -1.06718380e+02 -5.42428272e+01 -1.52392089e+02 5 9.13692413e+01 -1.13528755e+02 -1.77445956e+02 | 9.13692413e+01 -1.13528755e+02 -1.77445956e+02 6 9.78731977e+01 9.80796899e+01 1.87059469e+02 | 9.78731977e+01 9.80796899e+01 1.87059469e+02 7 -8.25240594e+01 6.96918922e+01 1.42778577e+02 | -8.25240594e+01 6.96918922e+01 1.42778577e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 26.002417460017888 2^p V(r_1,...,r_N) = 26.002417460018016 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 -2.30656630e+01 -4.01677244e+01 -2.02226824e+01 | -2.30656630e+01 -4.01677244e+01 -2.02226824e+01 1 3.30576607e+01 2.82802831e+01 -1.82109843e+01 | 3.30576607e+01 2.82802831e+01 -1.82109843e+01 2 1.78975049e+01 -2.44410477e+01 9.41030776e+00 | 1.78975049e+01 -2.44410477e+01 9.41030776e+00 3 -2.78895026e+01 3.63284890e+01 2.90233589e+01 | -2.78895026e+01 3.63284890e+01 2.90233589e+01 4 -2.30656630e+01 -4.01677244e+01 -2.02226824e+01 | -2.30656630e+01 -4.01677244e+01 -2.02226824e+01 5 3.30576607e+01 2.82802831e+01 -1.82109843e+01 | 3.30576607e+01 2.82802831e+01 -1.82109843e+01 6 1.78975049e+01 -2.44410477e+01 9.41030776e+00 | 1.78975049e+01 -2.44410477e+01 9.41030776e+00 7 -2.78895026e+01 3.63284890e+01 2.90233589e+01 | -2.78895026e+01 3.63284890e+01 2.90233589e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 22.891480305818302 2^p V(r_1,...,r_N) = 22.891480305818693 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 -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 | -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 1 1.20353210e+01 1.49190148e+01 -7.60248081e+00 | 1.20353210e+01 1.49190148e+01 -7.60248081e+00 2 1.11228965e+01 -2.07767750e+01 1.24781436e+01 | 1.11228965e+01 -2.07767750e+01 1.24781436e+01 3 -1.27866659e+01 1.63115670e+01 3.58234557e+00 | -1.27866659e+01 1.63115670e+01 3.58234557e+00 4 -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 | -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 5 1.20353210e+01 1.49190148e+01 -7.60248081e+00 | 1.20353210e+01 1.49190148e+01 -7.60248081e+00 6 1.11228965e+01 -2.07767750e+01 1.24781436e+01 | 1.11228965e+01 -2.07767750e+01 1.24781436e+01 7 -1.27866659e+01 1.63115670e+01 3.58234557e+00 | -1.27866659e+01 1.63115670e+01 3.58234557e+00 8 -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 | -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 9 1.20353210e+01 1.49190148e+01 -7.60248081e+00 | 1.20353210e+01 1.49190148e+01 -7.60248081e+00 10 1.11228965e+01 -2.07767750e+01 1.24781436e+01 | 1.11228965e+01 -2.07767750e+01 1.24781436e+01 11 -1.27866659e+01 1.63115670e+01 3.58234557e+00 | -1.27866659e+01 1.63115670e+01 3.58234557e+00 12 -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 | -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 13 1.20353210e+01 1.49190148e+01 -7.60248081e+00 | 1.20353210e+01 1.49190148e+01 -7.60248081e+00 14 1.11228965e+01 -2.07767750e+01 1.24781436e+01 | 1.11228965e+01 -2.07767750e+01 1.24781436e+01 15 -1.27866659e+01 1.63115670e+01 3.58234557e+00 | -1.27866659e+01 1.63115670e+01 3.58234557e+00 16 -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 | -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 17 1.20353210e+01 1.49190148e+01 -7.60248081e+00 | 1.20353210e+01 1.49190148e+01 -7.60248081e+00 18 1.11228965e+01 -2.07767750e+01 1.24781436e+01 | 1.11228965e+01 -2.07767750e+01 1.24781436e+01 19 -1.27866659e+01 1.63115670e+01 3.58234557e+00 | -1.27866659e+01 1.63115670e+01 3.58234557e+00 20 -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 | -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 21 1.20353210e+01 1.49190148e+01 -7.60248081e+00 | 1.20353210e+01 1.49190148e+01 -7.60248081e+00 22 1.11228965e+01 -2.07767750e+01 1.24781436e+01 | 1.11228965e+01 -2.07767750e+01 1.24781436e+01 23 -1.27866659e+01 1.63115670e+01 3.58234557e+00 | -1.27866659e+01 1.63115670e+01 3.58234557e+00 24 -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 | -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 25 1.20353210e+01 1.49190148e+01 -7.60248081e+00 | 1.20353210e+01 1.49190148e+01 -7.60248081e+00 26 1.11228965e+01 -2.07767750e+01 1.24781436e+01 | 1.11228965e+01 -2.07767750e+01 1.24781436e+01 27 -1.27866659e+01 1.63115670e+01 3.58234557e+00 | -1.27866659e+01 1.63115670e+01 3.58234557e+00 28 -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 | -1.03715516e+01 -1.04538068e+01 -8.45800830e+00 29 1.20353210e+01 1.49190148e+01 -7.60248081e+00 | 1.20353210e+01 1.49190148e+01 -7.60248081e+00 30 1.11228965e+01 -2.07767750e+01 1.24781436e+01 | 1.11228965e+01 -2.07767750e+01 1.24781436e+01 31 -1.27866659e+01 1.63115670e+01 3.58234557e+00 | -1.27866659e+01 1.63115670e+01 3.58234557e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 23.04642300509769 2^p V(r_1,...,r_N) = 23.046423005097303 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 -2.27846267e+01 -2.27911763e+01 -1.78918321e+01 | -2.27846267e+01 -2.27911763e+01 -1.78918321e+01 1 1.82345382e+01 2.13129403e+01 -1.47444058e+01 | 1.82345382e+01 2.13129403e+01 -1.47444058e+01 2 9.37136265e+00 -1.15060799e+01 1.98390362e+01 | 9.37136265e+00 -1.15060799e+01 1.98390362e+01 3 -4.82127412e+00 1.29843158e+01 1.27972017e+01 | -4.82127412e+00 1.29843158e+01 1.27972017e+01 4 -2.27846267e+01 -2.27911763e+01 -1.78918321e+01 | -2.27846267e+01 -2.27911763e+01 -1.78918321e+01 5 1.82345382e+01 2.13129403e+01 -1.47444058e+01 | 1.82345382e+01 2.13129403e+01 -1.47444058e+01 6 9.37136265e+00 -1.15060799e+01 1.98390362e+01 | 9.37136265e+00 -1.15060799e+01 1.98390362e+01 7 -4.82127412e+00 1.29843158e+01 1.27972017e+01 | -4.82127412e+00 1.29843158e+01 1.27972017e+01 8 -2.27846267e+01 -2.27911763e+01 -1.78918321e+01 | -2.27846267e+01 -2.27911763e+01 -1.78918321e+01 9 1.82345382e+01 2.13129403e+01 -1.47444058e+01 | 1.82345382e+01 2.13129403e+01 -1.47444058e+01 10 9.37136265e+00 -1.15060799e+01 1.98390362e+01 | 9.37136265e+00 -1.15060799e+01 1.98390362e+01 11 -4.82127412e+00 1.29843158e+01 1.27972017e+01 | -4.82127412e+00 1.29843158e+01 1.27972017e+01 12 -2.27846267e+01 -2.27911763e+01 -1.78918321e+01 | -2.27846267e+01 -2.27911763e+01 -1.78918321e+01 13 1.82345382e+01 2.13129403e+01 -1.47444058e+01 | 1.82345382e+01 2.13129403e+01 -1.47444058e+01 14 9.37136265e+00 -1.15060799e+01 1.98390362e+01 | 9.37136265e+00 -1.15060799e+01 1.98390362e+01 15 -4.82127412e+00 1.29843158e+01 1.27972017e+01 | -4.82127412e+00 1.29843158e+01 1.27972017e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 23.10686874046548 2^p V(r_1,...,r_N) = 23.106868740465153 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 -1.46199631e+01 -2.33699368e+01 5.75218443e+00 | -1.46199631e+01 -2.33699368e+01 5.75218443e+00 1 9.41470473e+00 2.30785637e+01 1.01018092e+01 | 9.41470473e+00 2.30785637e+01 1.01018092e+01 2 3.66827388e+00 -1.55813515e+01 -1.48023705e+00 | 3.66827388e+00 -1.55813515e+01 -1.48023705e+00 3 1.53698454e+00 1.58727247e+01 -1.43737565e+01 | 1.53698454e+00 1.58727247e+01 -1.43737565e+01 4 -1.46199631e+01 -2.33699368e+01 5.75218443e+00 | -1.46199631e+01 -2.33699368e+01 5.75218443e+00 5 9.41470473e+00 2.30785637e+01 1.01018092e+01 | 9.41470473e+00 2.30785637e+01 1.01018092e+01 6 3.66827388e+00 -1.55813515e+01 -1.48023705e+00 | 3.66827388e+00 -1.55813515e+01 -1.48023705e+00 7 1.53698454e+00 1.58727247e+01 -1.43737565e+01 | 1.53698454e+00 1.58727247e+01 -1.43737565e+01 8 -1.46199631e+01 -2.33699368e+01 5.75218443e+00 | -1.46199631e+01 -2.33699368e+01 5.75218443e+00 9 9.41470473e+00 2.30785637e+01 1.01018092e+01 | 9.41470473e+00 2.30785637e+01 1.01018092e+01 10 3.66827388e+00 -1.55813515e+01 -1.48023705e+00 | 3.66827388e+00 -1.55813515e+01 -1.48023705e+00 11 1.53698454e+00 1.58727247e+01 -1.43737565e+01 | 1.53698454e+00 1.58727247e+01 -1.43737565e+01 12 -1.46199631e+01 -2.33699368e+01 5.75218443e+00 | -1.46199631e+01 -2.33699368e+01 5.75218443e+00 13 9.41470473e+00 2.30785637e+01 1.01018092e+01 | 9.41470473e+00 2.30785637e+01 1.01018092e+01 14 3.66827388e+00 -1.55813515e+01 -1.48023705e+00 | 3.66827388e+00 -1.55813515e+01 -1.48023705e+00 15 1.53698454e+00 1.58727247e+01 -1.43737565e+01 | 1.53698454e+00 1.58727247e+01 -1.43737565e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -4.431594472872549 2^p V(r_1,...,r_N) = -4.431594472872591 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 -1.04018763e+00 -1.24105854e+01 -1.21197159e+01 | -1.04018763e+00 -1.24105854e+01 -1.21197159e+01 1 -7.88096396e+00 6.07869170e+00 -1.31798500e+01 | -7.88096396e+00 6.07869170e+00 -1.31798500e+01 2 2.38673218e+00 -5.03204987e+00 6.32163665e+00 | 2.38673218e+00 -5.03204987e+00 6.32163665e+00 3 6.53441941e+00 1.13639435e+01 1.89779292e+01 | 6.53441941e+00 1.13639435e+01 1.89779292e+01 4 -1.04018763e+00 -1.24105854e+01 -1.21197159e+01 | -1.04018763e+00 -1.24105854e+01 -1.21197159e+01 5 -7.88096396e+00 6.07869170e+00 -1.31798500e+01 | -7.88096396e+00 6.07869170e+00 -1.31798500e+01 6 2.38673218e+00 -5.03204987e+00 6.32163665e+00 | 2.38673218e+00 -5.03204987e+00 6.32163665e+00 7 6.53441941e+00 1.13639435e+01 1.89779292e+01 | 6.53441941e+00 1.13639435e+01 1.89779292e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = -9.614789266981353 2^p V(r_1,...,r_N) = -9.614789266981365 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 -1.16345363e+01 6.30855452e+00 -4.71315325e+00 | -1.16345363e+01 6.30855452e+00 -4.71315325e+00 1 9.42675961e+00 -2.10704596e+00 -6.04720653e+00 | 9.42675961e+00 -2.10704596e+00 -6.04720653e+00 2 1.29668171e+01 3.74451591e+00 9.83636201e+00 | 1.29668171e+01 3.74451591e+00 9.83636201e+00 3 -1.07590404e+01 -7.94602448e+00 9.23997769e-01 | -1.07590404e+01 -7.94602448e+00 9.23997769e-01 4 -1.16345363e+01 6.30855452e+00 -4.71315325e+00 | -1.16345363e+01 6.30855452e+00 -4.71315325e+00 5 9.42675961e+00 -2.10704596e+00 -6.04720653e+00 | 9.42675961e+00 -2.10704596e+00 -6.04720653e+00 6 1.29668171e+01 3.74451591e+00 9.83636201e+00 | 1.29668171e+01 3.74451591e+00 9.83636201e+00 7 -1.07590404e+01 -7.94602448e+00 9.23997769e-01 | -1.07590404e+01 -7.94602448e+00 9.23997769e-01 8 -1.16345363e+01 6.30855452e+00 -4.71315325e+00 | -1.16345363e+01 6.30855452e+00 -4.71315325e+00 9 9.42675961e+00 -2.10704596e+00 -6.04720653e+00 | 9.42675961e+00 -2.10704596e+00 -6.04720653e+00 10 1.29668171e+01 3.74451591e+00 9.83636201e+00 | 1.29668171e+01 3.74451591e+00 9.83636201e+00 11 -1.07590404e+01 -7.94602448e+00 9.23997769e-01 | -1.07590404e+01 -7.94602448e+00 9.23997769e-01 12 -1.16345363e+01 6.30855452e+00 -4.71315325e+00 | -1.16345363e+01 6.30855452e+00 -4.71315325e+00 13 9.42675961e+00 -2.10704596e+00 -6.04720653e+00 | 9.42675961e+00 -2.10704596e+00 -6.04720653e+00 14 1.29668171e+01 3.74451591e+00 9.83636201e+00 | 1.29668171e+01 3.74451591e+00 9.83636201e+00 15 -1.07590404e+01 -7.94602448e+00 9.23997769e-01 | -1.07590404e+01 -7.94602448e+00 9.23997769e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 25.442799638353108 2^p V(r_1,...,r_N) = 25.4427996383531 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 -3.69012028e+01 2.14845802e+01 -2.58578204e+01 | -3.69012028e+01 2.14845802e+01 -2.58578204e+01 1 2.77437668e+01 -2.64548480e+01 -1.96946349e+01 | 2.77437668e+01 -2.64548480e+01 -1.96946349e+01 2 2.24374541e+01 1.63379930e+01 2.61793891e+01 | 2.24374541e+01 1.63379930e+01 2.61793891e+01 3 -1.32800180e+01 -1.13677252e+01 1.93730661e+01 | -1.32800180e+01 -1.13677252e+01 1.93730661e+01 4 -3.69012028e+01 2.14845802e+01 -2.58578204e+01 | -3.69012028e+01 2.14845802e+01 -2.58578204e+01 5 2.77437668e+01 -2.64548480e+01 -1.96946349e+01 | 2.77437668e+01 -2.64548480e+01 -1.96946349e+01 6 2.24374541e+01 1.63379930e+01 2.61793891e+01 | 2.24374541e+01 1.63379930e+01 2.61793891e+01 7 -1.32800180e+01 -1.13677252e+01 1.93730661e+01 | -1.32800180e+01 -1.13677252e+01 1.93730661e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = -2.120768747913054 2^p V(r_1,...,r_N) = -2.120768747913089 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 -6.70347462e+00 -1.10140588e+01 6.44520170e+00 | -6.70347462e+00 -1.10140588e+01 6.44520170e+00 1 1.37497111e+01 1.18846896e+01 1.33407786e+01 | 1.37497111e+01 1.18846896e+01 1.33407786e+01 2 1.02395335e+01 -1.05318512e+01 -5.97550193e+00 | 1.02395335e+01 -1.05318512e+01 -5.97550193e+00 3 -1.72857700e+01 9.66122041e+00 -1.38104784e+01 | -1.72857700e+01 9.66122041e+00 -1.38104784e+01 4 -6.70347462e+00 -1.10140588e+01 6.44520170e+00 | -6.70347462e+00 -1.10140588e+01 6.44520170e+00 5 1.37497111e+01 1.18846896e+01 1.33407786e+01 | 1.37497111e+01 1.18846896e+01 1.33407786e+01 6 1.02395335e+01 -1.05318512e+01 -5.97550193e+00 | 1.02395335e+01 -1.05318512e+01 -5.97550193e+00 7 -1.72857700e+01 9.66122041e+00 -1.38104784e+01 | -1.72857700e+01 9.66122041e+00 -1.38104784e+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)) = -3.9551790750290667 2^p V(r_1,...,r_N) = -3.9551790750296814 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 -9.45446110e+00 -1.82541194e+01 4.96526134e+00 | -9.45446110e+00 -1.82541194e+01 4.96526134e+00 1 1.82471226e+01 1.00724569e+01 -1.55973650e+01 | 1.82471226e+01 1.00724569e+01 -1.55973650e+01 2 3.82522139e+00 -6.09477717e+00 1.33938344e+01 | 3.82522139e+00 -6.09477717e+00 1.33938344e+01 3 -1.26178829e+01 1.42764397e+01 -2.76173078e+00 | -1.26178829e+01 1.42764397e+01 -2.76173078e+00 4 -9.45446110e+00 -1.82541194e+01 4.96526134e+00 | -9.45446110e+00 -1.82541194e+01 4.96526134e+00 5 1.82471226e+01 1.00724569e+01 -1.55973650e+01 | 1.82471226e+01 1.00724569e+01 -1.55973650e+01 6 3.82522139e+00 -6.09477717e+00 1.33938344e+01 | 3.82522139e+00 -6.09477717e+00 1.33938344e+01 7 -1.26178829e+01 1.42764397e+01 -2.76173078e+00 | -1.26178829e+01 1.42764397e+01 -2.76173078e+00 8 -9.45446110e+00 -1.82541194e+01 4.96526134e+00 | -9.45446110e+00 -1.82541194e+01 4.96526134e+00 9 1.82471226e+01 1.00724569e+01 -1.55973650e+01 | 1.82471226e+01 1.00724569e+01 -1.55973650e+01 10 3.82522139e+00 -6.09477717e+00 1.33938344e+01 | 3.82522139e+00 -6.09477717e+00 1.33938344e+01 11 -1.26178829e+01 1.42764397e+01 -2.76173078e+00 | -1.26178829e+01 1.42764397e+01 -2.76173078e+00 12 -9.45446110e+00 -1.82541194e+01 4.96526134e+00 | -9.45446110e+00 -1.82541194e+01 4.96526134e+00 13 1.82471226e+01 1.00724569e+01 -1.55973650e+01 | 1.82471226e+01 1.00724569e+01 -1.55973650e+01 14 3.82522139e+00 -6.09477717e+00 1.33938344e+01 | 3.82522139e+00 -6.09477717e+00 1.33938344e+01 15 -1.26178829e+01 1.42764397e+01 -2.76173078e+00 | -1.26178829e+01 1.42764397e+01 -2.76173078e+00 16 -9.45446110e+00 -1.82541194e+01 4.96526134e+00 | -9.45446110e+00 -1.82541194e+01 4.96526134e+00 17 1.82471226e+01 1.00724569e+01 -1.55973650e+01 | 1.82471226e+01 1.00724569e+01 -1.55973650e+01 18 3.82522139e+00 -6.09477717e+00 1.33938344e+01 | 3.82522139e+00 -6.09477717e+00 1.33938344e+01 19 -1.26178829e+01 1.42764397e+01 -2.76173078e+00 | -1.26178829e+01 1.42764397e+01 -2.76173078e+00 20 -9.45446110e+00 -1.82541194e+01 4.96526134e+00 | -9.45446110e+00 -1.82541194e+01 4.96526134e+00 21 1.82471226e+01 1.00724569e+01 -1.55973650e+01 | 1.82471226e+01 1.00724569e+01 -1.55973650e+01 22 3.82522139e+00 -6.09477717e+00 1.33938344e+01 | 3.82522139e+00 -6.09477717e+00 1.33938344e+01 23 -1.26178829e+01 1.42764397e+01 -2.76173078e+00 | -1.26178829e+01 1.42764397e+01 -2.76173078e+00 24 -9.45446110e+00 -1.82541194e+01 4.96526134e+00 | -9.45446110e+00 -1.82541194e+01 4.96526134e+00 25 1.82471226e+01 1.00724569e+01 -1.55973650e+01 | 1.82471226e+01 1.00724569e+01 -1.55973650e+01 26 3.82522139e+00 -6.09477717e+00 1.33938344e+01 | 3.82522139e+00 -6.09477717e+00 1.33938344e+01 27 -1.26178829e+01 1.42764397e+01 -2.76173078e+00 | -1.26178829e+01 1.42764397e+01 -2.76173078e+00 28 -9.45446110e+00 -1.82541194e+01 4.96526134e+00 | -9.45446110e+00 -1.82541194e+01 4.96526134e+00 29 1.82471226e+01 1.00724569e+01 -1.55973650e+01 | 1.82471226e+01 1.00724569e+01 -1.55973650e+01 30 3.82522139e+00 -6.09477717e+00 1.33938344e+01 | 3.82522139e+00 -6.09477717e+00 1.33938344e+01 31 -1.26178829e+01 1.42764397e+01 -2.76173078e+00 | -1.26178829e+01 1.42764397e+01 -2.76173078e+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)) = -5.770532773638092 2^p V(r_1,...,r_N) = -5.770532773638063 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 1.17304021e+01 -2.65351679e+01 -9.11662633e+00 | 1.17304021e+01 -2.65351679e+01 -9.11662633e+00 1 -1.35741273e+01 2.16020078e+01 -9.09294338e+00 | -1.35741273e+01 2.16020078e+01 -9.09294338e+00 2 8.24993487e+00 -7.57928485e+00 7.56133940e+00 | 8.24993487e+00 -7.57928485e+00 7.56133940e+00 3 -6.40620974e+00 1.25124449e+01 1.06482303e+01 | -6.40620974e+00 1.25124449e+01 1.06482303e+01 4 1.17304021e+01 -2.65351679e+01 -9.11662633e+00 | 1.17304021e+01 -2.65351679e+01 -9.11662633e+00 5 -1.35741273e+01 2.16020078e+01 -9.09294338e+00 | -1.35741273e+01 2.16020078e+01 -9.09294338e+00 6 8.24993487e+00 -7.57928485e+00 7.56133940e+00 | 8.24993487e+00 -7.57928485e+00 7.56133940e+00 7 -6.40620974e+00 1.25124449e+01 1.06482303e+01 | -6.40620974e+00 1.25124449e+01 1.06482303e+01 8 1.17304021e+01 -2.65351679e+01 -9.11662633e+00 | 1.17304021e+01 -2.65351679e+01 -9.11662633e+00 9 -1.35741273e+01 2.16020078e+01 -9.09294338e+00 | -1.35741273e+01 2.16020078e+01 -9.09294338e+00 10 8.24993487e+00 -7.57928485e+00 7.56133940e+00 | 8.24993487e+00 -7.57928485e+00 7.56133940e+00 11 -6.40620974e+00 1.25124449e+01 1.06482303e+01 | -6.40620974e+00 1.25124449e+01 1.06482303e+01 12 1.17304021e+01 -2.65351679e+01 -9.11662633e+00 | 1.17304021e+01 -2.65351679e+01 -9.11662633e+00 13 -1.35741273e+01 2.16020078e+01 -9.09294338e+00 | -1.35741273e+01 2.16020078e+01 -9.09294338e+00 14 8.24993487e+00 -7.57928485e+00 7.56133940e+00 | 8.24993487e+00 -7.57928485e+00 7.56133940e+00 15 -6.40620974e+00 1.25124449e+01 1.06482303e+01 | -6.40620974e+00 1.25124449e+01 1.06482303e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12.345706344851234 2^p V(r_1,...,r_N) = 12.345706344851093 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 -3.41787862e+00 -2.20137208e+01 1.82104429e+01 | -3.41787862e+00 -2.20137208e+01 1.82104429e+01 1 3.69974977e+00 1.65530591e+01 1.59138191e+01 | 3.69974977e+00 1.65530591e+01 1.59138191e+01 2 1.18113180e+01 -1.89030101e+01 -1.78377246e+01 | 1.18113180e+01 -1.89030101e+01 -1.78377246e+01 3 -1.20931891e+01 2.43636718e+01 -1.62865374e+01 | -1.20931891e+01 2.43636718e+01 -1.62865374e+01 4 -3.41787862e+00 -2.20137208e+01 1.82104429e+01 | -3.41787862e+00 -2.20137208e+01 1.82104429e+01 5 3.69974977e+00 1.65530591e+01 1.59138191e+01 | 3.69974977e+00 1.65530591e+01 1.59138191e+01 6 1.18113180e+01 -1.89030101e+01 -1.78377246e+01 | 1.18113180e+01 -1.89030101e+01 -1.78377246e+01 7 -1.20931891e+01 2.43636718e+01 -1.62865374e+01 | -1.20931891e+01 2.43636718e+01 -1.62865374e+01 8 -3.41787862e+00 -2.20137208e+01 1.82104429e+01 | -3.41787862e+00 -2.20137208e+01 1.82104429e+01 9 3.69974977e+00 1.65530591e+01 1.59138191e+01 | 3.69974977e+00 1.65530591e+01 1.59138191e+01 10 1.18113180e+01 -1.89030101e+01 -1.78377246e+01 | 1.18113180e+01 -1.89030101e+01 -1.78377246e+01 11 -1.20931891e+01 2.43636718e+01 -1.62865374e+01 | -1.20931891e+01 2.43636718e+01 -1.62865374e+01 12 -3.41787862e+00 -2.20137208e+01 1.82104429e+01 | -3.41787862e+00 -2.20137208e+01 1.82104429e+01 13 3.69974977e+00 1.65530591e+01 1.59138191e+01 | 3.69974977e+00 1.65530591e+01 1.59138191e+01 14 1.18113180e+01 -1.89030101e+01 -1.78377246e+01 | 1.18113180e+01 -1.89030101e+01 -1.78377246e+01 15 -1.20931891e+01 2.43636718e+01 -1.62865374e+01 | -1.20931891e+01 2.43636718e+01 -1.62865374e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -5.350932375389661 2^p V(r_1,...,r_N) = -5.3509323753895774 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 8.61931850e+00 -1.37838316e+01 -1.23624450e+01 | 8.61931850e+00 -1.37838316e+01 -1.23624450e+01 1 -3.35670680e+00 1.44672197e+01 -1.06166424e+01 | -3.35670680e+00 1.44672197e+01 -1.06166424e+01 2 -1.32326260e+01 -1.45371115e+01 1.68695739e+01 | -1.32326260e+01 -1.45371115e+01 1.68695739e+01 3 7.97001428e+00 1.38537234e+01 6.10951344e+00 | 7.97001428e+00 1.38537234e+01 6.10951344e+00 4 8.61931850e+00 -1.37838316e+01 -1.23624450e+01 | 8.61931850e+00 -1.37838316e+01 -1.23624450e+01 5 -3.35670680e+00 1.44672197e+01 -1.06166424e+01 | -3.35670680e+00 1.44672197e+01 -1.06166424e+01 6 -1.32326260e+01 -1.45371115e+01 1.68695739e+01 | -1.32326260e+01 -1.45371115e+01 1.68695739e+01 7 7.97001428e+00 1.38537234e+01 6.10951344e+00 | 7.97001428e+00 1.38537234e+01 6.10951344e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 13.202636356575947 2^p V(r_1,...,r_N) = 13.202636356575889 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 -1.73539136e+01 7.28933514e+00 1.34552605e+01 | -1.73539136e+01 7.28933514e+00 1.34552605e+01 1 2.30925041e+01 -2.08908491e+01 2.85156327e+01 | 2.30925041e+01 -2.08908491e+01 2.85156327e+01 2 1.52448589e+01 1.81113235e+01 -2.30435561e+01 | 1.52448589e+01 1.81113235e+01 -2.30435561e+01 3 -2.09834494e+01 -4.50980957e+00 -1.89273371e+01 | -2.09834494e+01 -4.50980957e+00 -1.89273371e+01 4 -1.73539136e+01 7.28933514e+00 1.34552605e+01 | -1.73539136e+01 7.28933514e+00 1.34552605e+01 5 2.30925041e+01 -2.08908491e+01 2.85156327e+01 | 2.30925041e+01 -2.08908491e+01 2.85156327e+01 6 1.52448589e+01 1.81113235e+01 -2.30435561e+01 | 1.52448589e+01 1.81113235e+01 -2.30435561e+01 7 -2.09834494e+01 -4.50980957e+00 -1.89273371e+01 | -2.09834494e+01 -4.50980957e+00 -1.89273371e+01 8 -1.73539136e+01 7.28933514e+00 1.34552605e+01 | -1.73539136e+01 7.28933514e+00 1.34552605e+01 9 2.30925041e+01 -2.08908491e+01 2.85156327e+01 | 2.30925041e+01 -2.08908491e+01 2.85156327e+01 10 1.52448589e+01 1.81113235e+01 -2.30435561e+01 | 1.52448589e+01 1.81113235e+01 -2.30435561e+01 11 -2.09834494e+01 -4.50980957e+00 -1.89273371e+01 | -2.09834494e+01 -4.50980957e+00 -1.89273371e+01 12 -1.73539136e+01 7.28933514e+00 1.34552605e+01 | -1.73539136e+01 7.28933514e+00 1.34552605e+01 13 2.30925041e+01 -2.08908491e+01 2.85156327e+01 | 2.30925041e+01 -2.08908491e+01 2.85156327e+01 14 1.52448589e+01 1.81113235e+01 -2.30435561e+01 | 1.52448589e+01 1.81113235e+01 -2.30435561e+01 15 -2.09834494e+01 -4.50980957e+00 -1.89273371e+01 | -2.09834494e+01 -4.50980957e+00 -1.89273371e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 11.370538177832136 2^p V(r_1,...,r_N) = 11.37053817783222 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 -1.58585008e+01 -1.57752422e+01 -2.04500411e+01 | -1.58585008e+01 -1.57752422e+01 -2.04500411e+01 1 2.64225842e+01 8.14445638e-01 -2.76585144e+01 | 2.64225842e+01 8.14445638e-01 -2.76585144e+01 2 1.18860007e+01 5.58498925e+00 1.27217917e+01 | 1.18860007e+01 5.58498925e+00 1.27217917e+01 3 -2.24500841e+01 9.37580730e+00 3.53867637e+01 | -2.24500841e+01 9.37580730e+00 3.53867637e+01 4 -1.58585008e+01 -1.57752422e+01 -2.04500411e+01 | -1.58585008e+01 -1.57752422e+01 -2.04500411e+01 5 2.64225842e+01 8.14445638e-01 -2.76585144e+01 | 2.64225842e+01 8.14445638e-01 -2.76585144e+01 6 1.18860007e+01 5.58498925e+00 1.27217917e+01 | 1.18860007e+01 5.58498925e+00 1.27217917e+01 7 -2.24500841e+01 9.37580730e+00 3.53867637e+01 | -2.24500841e+01 9.37580730e+00 3.53867637e+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)) = -12.937472393795199 2^p V(r_1,...,r_N) = -12.937472393795268 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 -1.13045066e+01 -7.89215911e+00 -3.29042301e+00 | -1.13045066e+01 -7.89215911e+00 -3.29042301e+00 1 8.78184910e+00 1.66462966e+01 -4.66464473e+00 | 8.78184910e+00 1.66462966e+01 -4.66464473e+00 2 5.86432559e+00 -1.28212346e+01 5.36630086e+00 | 5.86432559e+00 -1.28212346e+01 5.36630086e+00 3 -3.34166808e+00 4.06709704e+00 2.58876687e+00 | -3.34166808e+00 4.06709704e+00 2.58876687e+00 4 -1.13045066e+01 -7.89215911e+00 -3.29042301e+00 | -1.13045066e+01 -7.89215911e+00 -3.29042301e+00 5 8.78184910e+00 1.66462966e+01 -4.66464473e+00 | 8.78184910e+00 1.66462966e+01 -4.66464473e+00 6 5.86432559e+00 -1.28212346e+01 5.36630086e+00 | 5.86432559e+00 -1.28212346e+01 5.36630086e+00 7 -3.34166808e+00 4.06709704e+00 2.58876687e+00 | -3.34166808e+00 4.06709704e+00 2.58876687e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 424.4944191363815 2^p V(r_1,...,r_N) = 424.49441913638367 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 -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 | -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 1 -5.58302982e+00 2.12948844e+00 -4.29415617e+01 | -5.58302982e+00 2.12948844e+00 -4.29415617e+01 2 7.45933056e+00 -3.67092740e+01 5.37430501e+01 | 7.45933056e+00 -3.67092740e+01 5.37430501e+01 3 7.39355584e+00 5.31944687e+01 4.06452693e+01 | 7.39355584e+00 5.31944687e+01 4.06452693e+01 4 -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 | -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 5 -5.58302982e+00 2.12948844e+00 -4.29415617e+01 | -5.58302982e+00 2.12948844e+00 -4.29415617e+01 6 7.45933056e+00 -3.67092740e+01 5.37430501e+01 | 7.45933056e+00 -3.67092740e+01 5.37430501e+01 7 7.39355584e+00 5.31944687e+01 4.06452693e+01 | 7.39355584e+00 5.31944687e+01 4.06452693e+01 8 -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 | -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 9 -5.58302982e+00 2.12948844e+00 -4.29415617e+01 | -5.58302982e+00 2.12948844e+00 -4.29415617e+01 10 7.45933056e+00 -3.67092740e+01 5.37430501e+01 | 7.45933056e+00 -3.67092740e+01 5.37430501e+01 11 7.39355584e+00 5.31944687e+01 4.06452693e+01 | 7.39355584e+00 5.31944687e+01 4.06452693e+01 12 -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 | -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 13 -5.58302982e+00 2.12948844e+00 -4.29415617e+01 | -5.58302982e+00 2.12948844e+00 -4.29415617e+01 14 7.45933056e+00 -3.67092740e+01 5.37430501e+01 | 7.45933056e+00 -3.67092740e+01 5.37430501e+01 15 7.39355584e+00 5.31944687e+01 4.06452693e+01 | 7.39355584e+00 5.31944687e+01 4.06452693e+01 16 -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 | -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 17 -5.58302982e+00 2.12948844e+00 -4.29415617e+01 | -5.58302982e+00 2.12948844e+00 -4.29415617e+01 18 7.45933056e+00 -3.67092740e+01 5.37430501e+01 | 7.45933056e+00 -3.67092740e+01 5.37430501e+01 19 7.39355584e+00 5.31944687e+01 4.06452693e+01 | 7.39355584e+00 5.31944687e+01 4.06452693e+01 20 -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 | -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 21 -5.58302982e+00 2.12948844e+00 -4.29415617e+01 | -5.58302982e+00 2.12948844e+00 -4.29415617e+01 22 7.45933056e+00 -3.67092740e+01 5.37430501e+01 | 7.45933056e+00 -3.67092740e+01 5.37430501e+01 23 7.39355584e+00 5.31944687e+01 4.06452693e+01 | 7.39355584e+00 5.31944687e+01 4.06452693e+01 24 -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 | -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 25 -5.58302982e+00 2.12948844e+00 -4.29415617e+01 | -5.58302982e+00 2.12948844e+00 -4.29415617e+01 26 7.45933056e+00 -3.67092740e+01 5.37430501e+01 | 7.45933056e+00 -3.67092740e+01 5.37430501e+01 27 7.39355584e+00 5.31944687e+01 4.06452693e+01 | 7.39355584e+00 5.31944687e+01 4.06452693e+01 28 -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 | -9.26985658e+00 -1.86146831e+01 -5.14467576e+01 29 -5.58302982e+00 2.12948844e+00 -4.29415617e+01 | -5.58302982e+00 2.12948844e+00 -4.29415617e+01 30 7.45933056e+00 -3.67092740e+01 5.37430501e+01 | 7.45933056e+00 -3.67092740e+01 5.37430501e+01 31 7.39355584e+00 5.31944687e+01 4.06452693e+01 | 7.39355584e+00 5.31944687e+01 4.06452693e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 231.5920898746825 2^p V(r_1,...,r_N) = 231.59208987468224 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 1.87505255e+01 -4.24297127e+01 -4.86646971e+01 | 1.87505255e+01 -4.24297127e+01 -4.86646971e+01 1 -4.25140400e+01 7.01264585e+01 -8.96552537e+01 | -4.25140400e+01 7.01264585e+01 -8.96552537e+01 2 -2.13188939e+01 -5.50916960e+01 7.81209340e+01 | -2.13188939e+01 -5.50916960e+01 7.81209340e+01 3 4.50824084e+01 2.73949502e+01 6.01990167e+01 | 4.50824084e+01 2.73949502e+01 6.01990167e+01 4 1.87505255e+01 -4.24297127e+01 -4.86646971e+01 | 1.87505255e+01 -4.24297127e+01 -4.86646971e+01 5 -4.25140400e+01 7.01264585e+01 -8.96552537e+01 | -4.25140400e+01 7.01264585e+01 -8.96552537e+01 6 -2.13188939e+01 -5.50916960e+01 7.81209340e+01 | -2.13188939e+01 -5.50916960e+01 7.81209340e+01 7 4.50824084e+01 2.73949502e+01 6.01990167e+01 | 4.50824084e+01 2.73949502e+01 6.01990167e+01 8 1.87505255e+01 -4.24297127e+01 -4.86646971e+01 | 1.87505255e+01 -4.24297127e+01 -4.86646971e+01 9 -4.25140400e+01 7.01264585e+01 -8.96552537e+01 | -4.25140400e+01 7.01264585e+01 -8.96552537e+01 10 -2.13188939e+01 -5.50916960e+01 7.81209340e+01 | -2.13188939e+01 -5.50916960e+01 7.81209340e+01 11 4.50824084e+01 2.73949502e+01 6.01990167e+01 | 4.50824084e+01 2.73949502e+01 6.01990167e+01 12 1.87505255e+01 -4.24297127e+01 -4.86646971e+01 | 1.87505255e+01 -4.24297127e+01 -4.86646971e+01 13 -4.25140400e+01 7.01264585e+01 -8.96552537e+01 | -4.25140400e+01 7.01264585e+01 -8.96552537e+01 14 -2.13188939e+01 -5.50916960e+01 7.81209340e+01 | -2.13188939e+01 -5.50916960e+01 7.81209340e+01 15 4.50824084e+01 2.73949502e+01 6.01990167e+01 | 4.50824084e+01 2.73949502e+01 6.01990167e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 278.24206811953917 2^p V(r_1,...,r_N) = 278.24206811953854 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 -4.09772087e+01 -4.77474901e+01 5.99148211e+01 | -4.09772087e+01 -4.77474901e+01 5.99148211e+01 1 1.06928319e+02 6.02493650e+01 1.07072890e+02 | 1.06928319e+02 6.02493650e+01 1.07072890e+02 2 6.35710828e+01 -5.30563698e+01 -4.96682876e+01 | 6.35710828e+01 -5.30563698e+01 -4.96682876e+01 3 -1.29522194e+02 4.05544949e+01 -1.17319424e+02 | -1.29522194e+02 4.05544949e+01 -1.17319424e+02 4 -4.09772087e+01 -4.77474901e+01 5.99148211e+01 | -4.09772087e+01 -4.77474901e+01 5.99148211e+01 5 1.06928319e+02 6.02493650e+01 1.07072890e+02 | 1.06928319e+02 6.02493650e+01 1.07072890e+02 6 6.35710828e+01 -5.30563698e+01 -4.96682876e+01 | 6.35710828e+01 -5.30563698e+01 -4.96682876e+01 7 -1.29522194e+02 4.05544949e+01 -1.17319424e+02 | -1.29522194e+02 4.05544949e+01 -1.17319424e+02 8 -4.09772087e+01 -4.77474901e+01 5.99148211e+01 | -4.09772087e+01 -4.77474901e+01 5.99148211e+01 9 1.06928319e+02 6.02493650e+01 1.07072890e+02 | 1.06928319e+02 6.02493650e+01 1.07072890e+02 10 6.35710828e+01 -5.30563698e+01 -4.96682876e+01 | 6.35710828e+01 -5.30563698e+01 -4.96682876e+01 11 -1.29522194e+02 4.05544949e+01 -1.17319424e+02 | -1.29522194e+02 4.05544949e+01 -1.17319424e+02 12 -4.09772087e+01 -4.77474901e+01 5.99148211e+01 | -4.09772087e+01 -4.77474901e+01 5.99148211e+01 13 1.06928319e+02 6.02493650e+01 1.07072890e+02 | 1.06928319e+02 6.02493650e+01 1.07072890e+02 14 6.35710828e+01 -5.30563698e+01 -4.96682876e+01 | 6.35710828e+01 -5.30563698e+01 -4.96682876e+01 15 -1.29522194e+02 4.05544949e+01 -1.17319424e+02 | -1.29522194e+02 4.05544949e+01 -1.17319424e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 149.61351351965595 2^p V(r_1,...,r_N) = 149.61351351965584 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 7.19841078e+01 -6.02901743e+01 -5.87790738e+01 | 7.19841078e+01 -6.02901743e+01 -5.87790738e+01 1 -3.68320752e+01 1.48222752e+02 -1.14134673e+02 | -3.68320752e+01 1.48222752e+02 -1.14134673e+02 2 -6.37519478e+01 -1.25917118e+02 1.32228097e+02 | -6.37519478e+01 -1.25917118e+02 1.32228097e+02 3 2.85999152e+01 3.79845396e+01 4.06856499e+01 | 2.85999152e+01 3.79845396e+01 4.06856499e+01 4 7.19841078e+01 -6.02901743e+01 -5.87790738e+01 | 7.19841078e+01 -6.02901743e+01 -5.87790738e+01 5 -3.68320752e+01 1.48222752e+02 -1.14134673e+02 | -3.68320752e+01 1.48222752e+02 -1.14134673e+02 6 -6.37519478e+01 -1.25917118e+02 1.32228097e+02 | -6.37519478e+01 -1.25917118e+02 1.32228097e+02 7 2.85999152e+01 3.79845396e+01 4.06856499e+01 | 2.85999152e+01 3.79845396e+01 4.06856499e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 189.98557344131507 2^p V(r_1,...,r_N) = 189.98557344131498 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 -5.02235683e+01 -6.09241924e+01 -4.83012029e+01 | -5.02235683e+01 -6.09241924e+01 -4.83012029e+01 1 6.10704657e+01 2.81107911e+01 -2.19067002e+01 | 6.10704657e+01 2.81107911e+01 -2.19067002e+01 2 4.12695430e+01 -1.71901826e+01 1.43218667e+01 | 4.12695430e+01 -1.71901826e+01 1.43218667e+01 3 -5.21164404e+01 5.00035839e+01 5.58860365e+01 | -5.21164404e+01 5.00035839e+01 5.58860365e+01 4 -5.02235683e+01 -6.09241924e+01 -4.83012029e+01 | -5.02235683e+01 -6.09241924e+01 -4.83012029e+01 5 6.10704657e+01 2.81107911e+01 -2.19067002e+01 | 6.10704657e+01 2.81107911e+01 -2.19067002e+01 6 4.12695430e+01 -1.71901826e+01 1.43218667e+01 | 4.12695430e+01 -1.71901826e+01 1.43218667e+01 7 -5.21164404e+01 5.00035839e+01 5.58860365e+01 | -5.21164404e+01 5.00035839e+01 5.58860365e+01 8 -5.02235683e+01 -6.09241924e+01 -4.83012029e+01 | -5.02235683e+01 -6.09241924e+01 -4.83012029e+01 9 6.10704657e+01 2.81107911e+01 -2.19067002e+01 | 6.10704657e+01 2.81107911e+01 -2.19067002e+01 10 4.12695430e+01 -1.71901826e+01 1.43218667e+01 | 4.12695430e+01 -1.71901826e+01 1.43218667e+01 11 -5.21164404e+01 5.00035839e+01 5.58860365e+01 | -5.21164404e+01 5.00035839e+01 5.58860365e+01 12 -5.02235683e+01 -6.09241924e+01 -4.83012029e+01 | -5.02235683e+01 -6.09241924e+01 -4.83012029e+01 13 6.10704657e+01 2.81107911e+01 -2.19067002e+01 | 6.10704657e+01 2.81107911e+01 -2.19067002e+01 14 4.12695430e+01 -1.71901826e+01 1.43218667e+01 | 4.12695430e+01 -1.71901826e+01 1.43218667e+01 15 -5.21164404e+01 5.00035839e+01 5.58860365e+01 | -5.21164404e+01 5.00035839e+01 5.58860365e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 72.84218060788794 2^p V(r_1,...,r_N) = 72.84218060788794 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 -6.08567091e+01 -5.82732951e+01 -3.04315720e+01 | -6.08567091e+01 -5.82732951e+01 -3.04315720e+01 1 1.00871525e+02 4.91658044e+01 -4.94455999e+01 | 1.00871525e+02 4.91658044e+01 -4.94455999e+01 2 1.26946080e+01 -2.09950958e+00 1.24798546e+01 | 1.26946080e+01 -2.09950958e+00 1.24798546e+01 3 -5.27094241e+01 1.12070003e+01 6.73973173e+01 | -5.27094241e+01 1.12070003e+01 6.73973173e+01 4 -6.08567091e+01 -5.82732951e+01 -3.04315720e+01 | -6.08567091e+01 -5.82732951e+01 -3.04315720e+01 5 1.00871525e+02 4.91658044e+01 -4.94455999e+01 | 1.00871525e+02 4.91658044e+01 -4.94455999e+01 6 1.26946080e+01 -2.09950958e+00 1.24798546e+01 | 1.26946080e+01 -2.09950958e+00 1.24798546e+01 7 -5.27094241e+01 1.12070003e+01 6.73973173e+01 | -5.27094241e+01 1.12070003e+01 6.73973173e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 37.15485947590488 2^p V(r_1,...,r_N) = 37.1548594759047 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 -6.07347048e+01 -2.21880025e+01 -5.23242849e+01 | -6.07347048e+01 -2.21880025e+01 -5.23242849e+01 1 2.39251391e+01 2.69186769e+01 -1.96681348e+01 | 2.39251391e+01 2.69186769e+01 -1.96681348e+01 2 5.36273260e+01 -3.21568887e+01 5.26069456e+01 | 5.36273260e+01 -3.21568887e+01 5.26069456e+01 3 -1.68177603e+01 2.74262143e+01 1.93854741e+01 | -1.68177603e+01 2.74262143e+01 1.93854741e+01 4 -6.07347048e+01 -2.21880025e+01 -5.23242849e+01 | -6.07347048e+01 -2.21880025e+01 -5.23242849e+01 5 2.39251391e+01 2.69186769e+01 -1.96681348e+01 | 2.39251391e+01 2.69186769e+01 -1.96681348e+01 6 5.36273260e+01 -3.21568887e+01 5.26069456e+01 | 5.36273260e+01 -3.21568887e+01 5.26069456e+01 7 -1.68177603e+01 2.74262143e+01 1.93854741e+01 | -1.68177603e+01 2.74262143e+01 1.93854741e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 569.877227748474 2^p V(r_1,...,r_N) = 569.8772277484734 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 -5.47117214e+01 5.43672941e+01 -3.19460401e+01 | -5.47117214e+01 5.43672941e+01 -3.19460401e+01 1 3.66070868e+01 -2.31057761e+01 5.51821895e+00 | 3.66070868e+01 -2.31057761e+01 5.51821895e+00 2 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 | 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 3 -2.77714224e+01 -2.54520521e+01 4.37153478e+01 | -2.77714224e+01 -2.54520521e+01 4.37153478e+01 4 -5.47117214e+01 5.43672941e+01 -3.19460401e+01 | -5.47117214e+01 5.43672941e+01 -3.19460401e+01 5 3.66070868e+01 -2.31057761e+01 5.51821895e+00 | 3.66070868e+01 -2.31057761e+01 5.51821895e+00 6 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 | 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 7 -2.77714224e+01 -2.54520521e+01 4.37153478e+01 | -2.77714224e+01 -2.54520521e+01 4.37153478e+01 8 -5.47117214e+01 5.43672941e+01 -3.19460401e+01 | -5.47117214e+01 5.43672941e+01 -3.19460401e+01 9 3.66070868e+01 -2.31057761e+01 5.51821895e+00 | 3.66070868e+01 -2.31057761e+01 5.51821895e+00 10 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 | 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 11 -2.77714224e+01 -2.54520521e+01 4.37153478e+01 | -2.77714224e+01 -2.54520521e+01 4.37153478e+01 12 -5.47117214e+01 5.43672941e+01 -3.19460401e+01 | -5.47117214e+01 5.43672941e+01 -3.19460401e+01 13 3.66070868e+01 -2.31057761e+01 5.51821895e+00 | 3.66070868e+01 -2.31057761e+01 5.51821895e+00 14 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 | 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 15 -2.77714224e+01 -2.54520521e+01 4.37153478e+01 | -2.77714224e+01 -2.54520521e+01 4.37153478e+01 16 -5.47117214e+01 5.43672941e+01 -3.19460401e+01 | -5.47117214e+01 5.43672941e+01 -3.19460401e+01 17 3.66070868e+01 -2.31057761e+01 5.51821895e+00 | 3.66070868e+01 -2.31057761e+01 5.51821895e+00 18 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 | 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 19 -2.77714224e+01 -2.54520521e+01 4.37153478e+01 | -2.77714224e+01 -2.54520521e+01 4.37153478e+01 20 -5.47117214e+01 5.43672941e+01 -3.19460401e+01 | -5.47117214e+01 5.43672941e+01 -3.19460401e+01 21 3.66070868e+01 -2.31057761e+01 5.51821895e+00 | 3.66070868e+01 -2.31057761e+01 5.51821895e+00 22 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 | 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 23 -2.77714224e+01 -2.54520521e+01 4.37153478e+01 | -2.77714224e+01 -2.54520521e+01 4.37153478e+01 24 -5.47117214e+01 5.43672941e+01 -3.19460401e+01 | -5.47117214e+01 5.43672941e+01 -3.19460401e+01 25 3.66070868e+01 -2.31057761e+01 5.51821895e+00 | 3.66070868e+01 -2.31057761e+01 5.51821895e+00 26 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 | 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 27 -2.77714224e+01 -2.54520521e+01 4.37153478e+01 | -2.77714224e+01 -2.54520521e+01 4.37153478e+01 28 -5.47117214e+01 5.43672941e+01 -3.19460401e+01 | -5.47117214e+01 5.43672941e+01 -3.19460401e+01 29 3.66070868e+01 -2.31057761e+01 5.51821895e+00 | 3.66070868e+01 -2.31057761e+01 5.51821895e+00 30 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 | 4.58760570e+01 -5.80946587e+00 -1.72875266e+01 31 -2.77714224e+01 -2.54520521e+01 4.37153478e+01 | -2.77714224e+01 -2.54520521e+01 4.37153478e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 595.1704238381587 2^p V(r_1,...,r_N) = 595.1704238381562 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 8.06880496e+01 -1.49622218e+02 -1.64537704e+02 | 8.06880496e+01 -1.49622218e+02 -1.64537704e+02 1 -1.66212379e+02 9.78568434e+01 -1.74136168e+02 | -1.66212379e+02 9.78568434e+01 -1.74136168e+02 2 -4.34294760e+01 -5.98239066e+01 8.41197998e+01 | -4.34294760e+01 -5.98239066e+01 8.41197998e+01 3 1.28953805e+02 1.11589282e+02 2.54554072e+02 | 1.28953805e+02 1.11589282e+02 2.54554072e+02 4 8.06880496e+01 -1.49622218e+02 -1.64537704e+02 | 8.06880496e+01 -1.49622218e+02 -1.64537704e+02 5 -1.66212379e+02 9.78568434e+01 -1.74136168e+02 | -1.66212379e+02 9.78568434e+01 -1.74136168e+02 6 -4.34294760e+01 -5.98239066e+01 8.41197998e+01 | -4.34294760e+01 -5.98239066e+01 8.41197998e+01 7 1.28953805e+02 1.11589282e+02 2.54554072e+02 | 1.28953805e+02 1.11589282e+02 2.54554072e+02 8 8.06880496e+01 -1.49622218e+02 -1.64537704e+02 | 8.06880496e+01 -1.49622218e+02 -1.64537704e+02 9 -1.66212379e+02 9.78568434e+01 -1.74136168e+02 | -1.66212379e+02 9.78568434e+01 -1.74136168e+02 10 -4.34294760e+01 -5.98239066e+01 8.41197998e+01 | -4.34294760e+01 -5.98239066e+01 8.41197998e+01 11 1.28953805e+02 1.11589282e+02 2.54554072e+02 | 1.28953805e+02 1.11589282e+02 2.54554072e+02 12 8.06880496e+01 -1.49622218e+02 -1.64537704e+02 | 8.06880496e+01 -1.49622218e+02 -1.64537704e+02 13 -1.66212379e+02 9.78568434e+01 -1.74136168e+02 | -1.66212379e+02 9.78568434e+01 -1.74136168e+02 14 -4.34294760e+01 -5.98239066e+01 8.41197998e+01 | -4.34294760e+01 -5.98239066e+01 8.41197998e+01 15 1.28953805e+02 1.11589282e+02 2.54554072e+02 | 1.28953805e+02 1.11589282e+02 2.54554072e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 266.86428462141095 2^p V(r_1,...,r_N) = 266.86428462141083 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 8.33581796e+00 -7.57811784e+01 -4.96262270e+01 | 8.33581796e+00 -7.57811784e+01 -4.96262270e+01 1 1.25600689e+01 7.10674123e+01 2.79827020e+00 | 1.25600689e+01 7.10674123e+01 2.79827020e+00 2 1.96928039e+01 -9.24827063e+01 3.07298111e+01 | 1.96928039e+01 -9.24827063e+01 3.07298111e+01 3 -4.05886907e+01 9.71964724e+01 1.60981457e+01 | -4.05886907e+01 9.71964724e+01 1.60981457e+01 4 8.33581796e+00 -7.57811784e+01 -4.96262270e+01 | 8.33581796e+00 -7.57811784e+01 -4.96262270e+01 5 1.25600689e+01 7.10674123e+01 2.79827020e+00 | 1.25600689e+01 7.10674123e+01 2.79827020e+00 6 1.96928039e+01 -9.24827063e+01 3.07298111e+01 | 1.96928039e+01 -9.24827063e+01 3.07298111e+01 7 -4.05886907e+01 9.71964724e+01 1.60981457e+01 | -4.05886907e+01 9.71964724e+01 1.60981457e+01 8 8.33581796e+00 -7.57811784e+01 -4.96262270e+01 | 8.33581796e+00 -7.57811784e+01 -4.96262270e+01 9 1.25600689e+01 7.10674123e+01 2.79827020e+00 | 1.25600689e+01 7.10674123e+01 2.79827020e+00 10 1.96928039e+01 -9.24827063e+01 3.07298111e+01 | 1.96928039e+01 -9.24827063e+01 3.07298111e+01 11 -4.05886907e+01 9.71964724e+01 1.60981457e+01 | -4.05886907e+01 9.71964724e+01 1.60981457e+01 12 8.33581796e+00 -7.57811784e+01 -4.96262270e+01 | 8.33581796e+00 -7.57811784e+01 -4.96262270e+01 13 1.25600689e+01 7.10674123e+01 2.79827020e+00 | 1.25600689e+01 7.10674123e+01 2.79827020e+00 14 1.96928039e+01 -9.24827063e+01 3.07298111e+01 | 1.96928039e+01 -9.24827063e+01 3.07298111e+01 15 -4.05886907e+01 9.71964724e+01 1.60981457e+01 | -4.05886907e+01 9.71964724e+01 1.60981457e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 115.35231285352347 2^p V(r_1,...,r_N) = 115.35231285352329 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 5.91365759e+01 -6.32318640e+01 -6.46964503e+01 | 5.91365759e+01 -6.32318640e+01 -6.46964503e+01 1 -1.59304527e+01 1.08863342e+02 -9.88709960e+01 | -1.59304527e+01 1.08863342e+02 -9.88709960e+01 2 -7.12323284e+00 -1.03761956e+02 1.14256077e+02 | -7.12323284e+00 -1.03761956e+02 1.14256077e+02 3 -3.60828904e+01 5.81304782e+01 4.93113695e+01 | -3.60828904e+01 5.81304782e+01 4.93113695e+01 4 5.91365759e+01 -6.32318640e+01 -6.46964503e+01 | 5.91365759e+01 -6.32318640e+01 -6.46964503e+01 5 -1.59304527e+01 1.08863342e+02 -9.88709960e+01 | -1.59304527e+01 1.08863342e+02 -9.88709960e+01 6 -7.12323284e+00 -1.03761956e+02 1.14256077e+02 | -7.12323284e+00 -1.03761956e+02 1.14256077e+02 7 -3.60828904e+01 5.81304782e+01 4.93113695e+01 | -3.60828904e+01 5.81304782e+01 4.93113695e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 290.6549041858914 2^p V(r_1,...,r_N) = 290.6549041858918 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 -8.08658317e+01 -6.50688676e+01 -1.05592668e+02 | -8.08658317e+01 -6.50688676e+01 -1.05592668e+02 1 5.95522762e+01 -7.18465544e+00 -3.41916757e+01 | 5.95522762e+01 -7.18465544e+00 -3.41916757e+01 2 9.25400432e+01 3.41040000e+00 5.87624681e+01 | 9.25400432e+01 3.41040000e+00 5.87624681e+01 3 -7.12264877e+01 6.88431230e+01 8.10218753e+01 | -7.12264877e+01 6.88431230e+01 8.10218753e+01 4 -8.08658317e+01 -6.50688676e+01 -1.05592668e+02 | -8.08658317e+01 -6.50688676e+01 -1.05592668e+02 5 5.95522762e+01 -7.18465544e+00 -3.41916757e+01 | 5.95522762e+01 -7.18465544e+00 -3.41916757e+01 6 9.25400432e+01 3.41040000e+00 5.87624681e+01 | 9.25400432e+01 3.41040000e+00 5.87624681e+01 7 -7.12264877e+01 6.88431230e+01 8.10218753e+01 | -7.12264877e+01 6.88431230e+01 8.10218753e+01 8 -8.08658317e+01 -6.50688676e+01 -1.05592668e+02 | -8.08658317e+01 -6.50688676e+01 -1.05592668e+02 9 5.95522762e+01 -7.18465544e+00 -3.41916757e+01 | 5.95522762e+01 -7.18465544e+00 -3.41916757e+01 10 9.25400432e+01 3.41040000e+00 5.87624681e+01 | 9.25400432e+01 3.41040000e+00 5.87624681e+01 11 -7.12264877e+01 6.88431230e+01 8.10218753e+01 | -7.12264877e+01 6.88431230e+01 8.10218753e+01 12 -8.08658317e+01 -6.50688676e+01 -1.05592668e+02 | -8.08658317e+01 -6.50688676e+01 -1.05592668e+02 13 5.95522762e+01 -7.18465544e+00 -3.41916757e+01 | 5.95522762e+01 -7.18465544e+00 -3.41916757e+01 14 9.25400432e+01 3.41040000e+00 5.87624681e+01 | 9.25400432e+01 3.41040000e+00 5.87624681e+01 15 -7.12264877e+01 6.88431230e+01 8.10218753e+01 | -7.12264877e+01 6.88431230e+01 8.10218753e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 146.99921867446685 2^p V(r_1,...,r_N) = 146.99921867446707 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 -1.46295712e+02 -4.11041347e+01 -9.32861609e+01 | -1.46295712e+02 -4.11041347e+01 -9.32861609e+01 1 7.46071987e+01 9.30896805e+01 -8.76808380e+01 | 7.46071987e+01 9.30896805e+01 -8.76808380e+01 2 1.07050502e+02 -5.35785501e+01 1.42209039e+02 | 1.07050502e+02 -5.35785501e+01 1.42209039e+02 3 -3.53619889e+01 1.59300418e+00 3.87579595e+01 | -3.53619889e+01 1.59300418e+00 3.87579595e+01 4 -1.46295712e+02 -4.11041347e+01 -9.32861609e+01 | -1.46295712e+02 -4.11041347e+01 -9.32861609e+01 5 7.46071987e+01 9.30896805e+01 -8.76808380e+01 | 7.46071987e+01 9.30896805e+01 -8.76808380e+01 6 1.07050502e+02 -5.35785501e+01 1.42209039e+02 | 1.07050502e+02 -5.35785501e+01 1.42209039e+02 7 -3.53619889e+01 1.59300418e+00 3.87579595e+01 | -3.53619889e+01 1.59300418e+00 3.87579595e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = 192.18300540475198 2^p V(r_1,...,r_N) = 192.1830054047519 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 -7.20557836e+01 -1.25502390e+02 8.63271164e+01 | -7.20557836e+01 -1.25502390e+02 8.63271164e+01 1 6.86613890e+01 9.60983539e+01 -3.57094227e+01 | 6.86613890e+01 9.60983539e+01 -3.57094227e+01 2 1.24527152e+02 -1.15145422e+02 8.75185275e+00 | 1.24527152e+02 -1.15145422e+02 8.75185275e+00 3 -1.21132757e+02 1.44549459e+02 -5.93695465e+01 | -1.21132757e+02 1.44549459e+02 -5.93695465e+01 4 -7.20557836e+01 -1.25502390e+02 8.63271164e+01 | -7.20557836e+01 -1.25502390e+02 8.63271164e+01 5 6.86613890e+01 9.60983539e+01 -3.57094227e+01 | 6.86613890e+01 9.60983539e+01 -3.57094227e+01 6 1.24527152e+02 -1.15145422e+02 8.75185275e+00 | 1.24527152e+02 -1.15145422e+02 8.75185275e+00 7 -1.21132757e+02 1.44549459e+02 -5.93695465e+01 | -1.21132757e+02 1.44549459e+02 -5.93695465e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TTT (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 1820.763622756722 2^p V(r_1,...,r_N) = 1820.7636227567248 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 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 | 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 1 -5.43069614e+00 -5.03089753e+00 4.93204757e+00 | -5.43069614e+00 -5.03089753e+00 4.93204757e+00 2 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 | 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 3 3.36586204e+01 1.33341311e+01 4.80331399e+01 | 3.36586204e+01 1.33341311e+01 4.80331399e+01 4 -1.65893585e+01 8.12416491e+00 -1.73727064e+01 | -1.65893585e+01 8.12416491e+00 -1.73727064e+01 5 -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 | -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 6 1.23432227e+01 -1.45543312e+01 1.70073769e+01 | 1.23432227e+01 -1.45543312e+01 1.70073769e+01 7 -1.43607670e+01 4.86422477e+00 -1.90334448e+01 | -1.43607670e+01 4.86422477e+00 -1.90334448e+01 8 5.34744250e+01 1.83037657e+01 -4.99939684e+01 | 5.34744250e+01 1.83037657e+01 -4.99939684e+01 9 -1.86595914e+01 4.81271087e+01 -2.80394180e+01 | -1.86595914e+01 4.81271087e+01 -2.80394180e+01 10 1.25963366e+01 -5.26264038e+01 2.42189670e+01 | 1.25963366e+01 -5.26264038e+01 2.42189670e+01 11 -2.06115339e+01 2.34289843e+01 -5.01584516e-01 | -2.06115339e+01 2.34289843e+01 -5.01584516e-01 12 1.91421575e+01 -1.53878923e+01 6.97767097e+00 | 1.91421575e+01 -1.53878923e+01 6.97767097e+00 13 6.40490678e-01 1.39175121e+01 -7.83796705e+00 | 6.40490678e-01 1.39175121e+01 -7.83796705e+00 14 -3.76883920e+01 2.97354422e+01 7.48804487e+01 | -3.76883920e+01 2.97354422e+01 7.48804487e+01 15 1.43218417e+01 -1.05759811e-01 2.00108065e+01 | 1.43218417e+01 -1.05759811e-01 2.00108065e+01 16 -3.65896595e+01 2.02423276e+01 1.62959369e+01 | -3.65896595e+01 2.02423276e+01 1.62959369e+01 17 -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 | -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 18 -2.66627343e+01 -1.32768489e+01 2.84127613e+01 | -2.66627343e+01 -1.32768489e+01 2.84127613e+01 19 9.96951224e+00 -4.53729869e+00 4.46456401e+00 | 9.96951224e+00 -4.53729869e+00 4.46456401e+00 20 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 | 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 21 -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 | -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 22 -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 | -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 23 4.52963506e+01 -1.48781487e+01 2.24817145e+01 | 4.52963506e+01 -1.48781487e+01 2.24817145e+01 24 -3.62515227e+01 7.32540235e+00 -2.35640255e+01 | -3.62515227e+01 7.32540235e+00 -2.35640255e+01 25 3.84009505e+01 7.64824434e+00 -2.31239510e+01 | 3.84009505e+01 7.64824434e+00 -2.31239510e+01 26 -1.80628340e+01 1.03106576e+01 4.69603230e+01 | -1.80628340e+01 1.03106576e+01 4.69603230e+01 27 -3.35439196e+00 9.54277781e-01 1.44206816e+01 | -3.35439196e+00 9.54277781e-01 1.44206816e+01 28 9.54839757e+00 1.08338149e+01 -2.15118116e+01 | 9.54839757e+00 1.08338149e+01 -2.15118116e+01 29 -3.56504880e+00 3.79618141e+00 -9.86698882e+00 | -3.56504880e+00 3.79618141e+00 -9.86698882e+00 30 -4.13709549e+00 3.89027907e+01 3.44122081e+01 | -4.13709549e+00 3.89027907e+01 3.44122081e+01 31 1.18641046e+01 4.61939799e+00 -5.93086357e+00 | 1.18641046e+01 4.61939799e+00 -5.93086357e+00 32 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 | 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 33 -5.43069614e+00 -5.03089753e+00 4.93204757e+00 | -5.43069614e+00 -5.03089753e+00 4.93204757e+00 34 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 | 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 35 3.36586204e+01 1.33341311e+01 4.80331399e+01 | 3.36586204e+01 1.33341311e+01 4.80331399e+01 36 -1.65893585e+01 8.12416491e+00 -1.73727064e+01 | -1.65893585e+01 8.12416491e+00 -1.73727064e+01 37 -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 | -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 38 1.23432227e+01 -1.45543312e+01 1.70073769e+01 | 1.23432227e+01 -1.45543312e+01 1.70073769e+01 39 -1.43607670e+01 4.86422477e+00 -1.90334448e+01 | -1.43607670e+01 4.86422477e+00 -1.90334448e+01 40 5.34744250e+01 1.83037657e+01 -4.99939684e+01 | 5.34744250e+01 1.83037657e+01 -4.99939684e+01 41 -1.86595914e+01 4.81271087e+01 -2.80394180e+01 | -1.86595914e+01 4.81271087e+01 -2.80394180e+01 42 1.25963366e+01 -5.26264038e+01 2.42189670e+01 | 1.25963366e+01 -5.26264038e+01 2.42189670e+01 43 -2.06115339e+01 2.34289843e+01 -5.01584516e-01 | -2.06115339e+01 2.34289843e+01 -5.01584516e-01 44 1.91421575e+01 -1.53878923e+01 6.97767097e+00 | 1.91421575e+01 -1.53878923e+01 6.97767097e+00 45 6.40490678e-01 1.39175121e+01 -7.83796705e+00 | 6.40490678e-01 1.39175121e+01 -7.83796705e+00 46 -3.76883920e+01 2.97354422e+01 7.48804487e+01 | -3.76883920e+01 2.97354422e+01 7.48804487e+01 47 1.43218417e+01 -1.05759811e-01 2.00108065e+01 | 1.43218417e+01 -1.05759811e-01 2.00108065e+01 48 -3.65896595e+01 2.02423276e+01 1.62959369e+01 | -3.65896595e+01 2.02423276e+01 1.62959369e+01 49 -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 | -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 50 -2.66627343e+01 -1.32768489e+01 2.84127613e+01 | -2.66627343e+01 -1.32768489e+01 2.84127613e+01 51 9.96951224e+00 -4.53729869e+00 4.46456401e+00 | 9.96951224e+00 -4.53729869e+00 4.46456401e+00 52 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 | 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 53 -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 | -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 54 -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 | -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 55 4.52963506e+01 -1.48781487e+01 2.24817145e+01 | 4.52963506e+01 -1.48781487e+01 2.24817145e+01 56 -3.62515227e+01 7.32540235e+00 -2.35640255e+01 | -3.62515227e+01 7.32540235e+00 -2.35640255e+01 57 3.84009505e+01 7.64824434e+00 -2.31239510e+01 | 3.84009505e+01 7.64824434e+00 -2.31239510e+01 58 -1.80628340e+01 1.03106576e+01 4.69603230e+01 | -1.80628340e+01 1.03106576e+01 4.69603230e+01 59 -3.35439196e+00 9.54277781e-01 1.44206816e+01 | -3.35439196e+00 9.54277781e-01 1.44206816e+01 60 9.54839757e+00 1.08338149e+01 -2.15118116e+01 | 9.54839757e+00 1.08338149e+01 -2.15118116e+01 61 -3.56504880e+00 3.79618141e+00 -9.86698882e+00 | -3.56504880e+00 3.79618141e+00 -9.86698882e+00 62 -4.13709549e+00 3.89027907e+01 3.44122081e+01 | -4.13709549e+00 3.89027907e+01 3.44122081e+01 63 1.18641046e+01 4.61939799e+00 -5.93086357e+00 | 1.18641046e+01 4.61939799e+00 -5.93086357e+00 64 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 | 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 65 -5.43069614e+00 -5.03089753e+00 4.93204757e+00 | -5.43069614e+00 -5.03089753e+00 4.93204757e+00 66 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 | 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 67 3.36586204e+01 1.33341311e+01 4.80331399e+01 | 3.36586204e+01 1.33341311e+01 4.80331399e+01 68 -1.65893585e+01 8.12416491e+00 -1.73727064e+01 | -1.65893585e+01 8.12416491e+00 -1.73727064e+01 69 -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 | -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 70 1.23432227e+01 -1.45543312e+01 1.70073769e+01 | 1.23432227e+01 -1.45543312e+01 1.70073769e+01 71 -1.43607670e+01 4.86422477e+00 -1.90334448e+01 | -1.43607670e+01 4.86422477e+00 -1.90334448e+01 72 5.34744250e+01 1.83037657e+01 -4.99939684e+01 | 5.34744250e+01 1.83037657e+01 -4.99939684e+01 73 -1.86595914e+01 4.81271087e+01 -2.80394180e+01 | -1.86595914e+01 4.81271087e+01 -2.80394180e+01 74 1.25963366e+01 -5.26264038e+01 2.42189670e+01 | 1.25963366e+01 -5.26264038e+01 2.42189670e+01 75 -2.06115339e+01 2.34289843e+01 -5.01584516e-01 | -2.06115339e+01 2.34289843e+01 -5.01584516e-01 76 1.91421575e+01 -1.53878923e+01 6.97767097e+00 | 1.91421575e+01 -1.53878923e+01 6.97767097e+00 77 6.40490678e-01 1.39175121e+01 -7.83796705e+00 | 6.40490678e-01 1.39175121e+01 -7.83796705e+00 78 -3.76883920e+01 2.97354422e+01 7.48804487e+01 | -3.76883920e+01 2.97354422e+01 7.48804487e+01 79 1.43218417e+01 -1.05759811e-01 2.00108065e+01 | 1.43218417e+01 -1.05759811e-01 2.00108065e+01 80 -3.65896595e+01 2.02423276e+01 1.62959369e+01 | -3.65896595e+01 2.02423276e+01 1.62959369e+01 81 -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 | -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 82 -2.66627343e+01 -1.32768489e+01 2.84127613e+01 | -2.66627343e+01 -1.32768489e+01 2.84127613e+01 83 9.96951224e+00 -4.53729869e+00 4.46456401e+00 | 9.96951224e+00 -4.53729869e+00 4.46456401e+00 84 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 | 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 85 -2.83655675e-01 -4.43241798e+01 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-5.43069614e+00 -5.03089753e+00 4.93204757e+00 226 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 | 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 227 3.36586204e+01 1.33341311e+01 4.80331399e+01 | 3.36586204e+01 1.33341311e+01 4.80331399e+01 228 -1.65893585e+01 8.12416491e+00 -1.73727064e+01 | -1.65893585e+01 8.12416491e+00 -1.73727064e+01 229 -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 | -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 230 1.23432227e+01 -1.45543312e+01 1.70073769e+01 | 1.23432227e+01 -1.45543312e+01 1.70073769e+01 231 -1.43607670e+01 4.86422477e+00 -1.90334448e+01 | -1.43607670e+01 4.86422477e+00 -1.90334448e+01 232 5.34744250e+01 1.83037657e+01 -4.99939684e+01 | 5.34744250e+01 1.83037657e+01 -4.99939684e+01 233 -1.86595914e+01 4.81271087e+01 -2.80394180e+01 | -1.86595914e+01 4.81271087e+01 -2.80394180e+01 234 1.25963366e+01 -5.26264038e+01 2.42189670e+01 | 1.25963366e+01 -5.26264038e+01 2.42189670e+01 235 -2.06115339e+01 2.34289843e+01 -5.01584516e-01 | -2.06115339e+01 2.34289843e+01 -5.01584516e-01 236 1.91421575e+01 -1.53878923e+01 6.97767097e+00 | 1.91421575e+01 -1.53878923e+01 6.97767097e+00 237 6.40490678e-01 1.39175121e+01 -7.83796705e+00 | 6.40490678e-01 1.39175121e+01 -7.83796705e+00 238 -3.76883920e+01 2.97354422e+01 7.48804487e+01 | -3.76883920e+01 2.97354422e+01 7.48804487e+01 239 1.43218417e+01 -1.05759811e-01 2.00108065e+01 | 1.43218417e+01 -1.05759811e-01 2.00108065e+01 240 -3.65896595e+01 2.02423276e+01 1.62959369e+01 | -3.65896595e+01 2.02423276e+01 1.62959369e+01 241 -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 | -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 242 -2.66627343e+01 -1.32768489e+01 2.84127613e+01 | -2.66627343e+01 -1.32768489e+01 2.84127613e+01 243 9.96951224e+00 -4.53729869e+00 4.46456401e+00 | 9.96951224e+00 -4.53729869e+00 4.46456401e+00 244 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 | 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 245 -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 | -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 246 -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 | -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 247 4.52963506e+01 -1.48781487e+01 2.24817145e+01 | 4.52963506e+01 -1.48781487e+01 2.24817145e+01 248 -3.62515227e+01 7.32540235e+00 -2.35640255e+01 | -3.62515227e+01 7.32540235e+00 -2.35640255e+01 249 3.84009505e+01 7.64824434e+00 -2.31239510e+01 | 3.84009505e+01 7.64824434e+00 -2.31239510e+01 250 -1.80628340e+01 1.03106576e+01 4.69603230e+01 | -1.80628340e+01 1.03106576e+01 4.69603230e+01 251 -3.35439196e+00 9.54277781e-01 1.44206816e+01 | -3.35439196e+00 9.54277781e-01 1.44206816e+01 252 9.54839757e+00 1.08338149e+01 -2.15118116e+01 | 9.54839757e+00 1.08338149e+01 -2.15118116e+01 253 -3.56504880e+00 3.79618141e+00 -9.86698882e+00 | -3.56504880e+00 3.79618141e+00 -9.86698882e+00 254 -4.13709549e+00 3.89027907e+01 3.44122081e+01 | -4.13709549e+00 3.89027907e+01 3.44122081e+01 255 1.18641046e+01 4.61939799e+00 -5.93086357e+00 | 1.18641046e+01 4.61939799e+00 -5.93086357e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TTF (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 1098.805126392252 2^p V(r_1,...,r_N) = 1098.8051263922493 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 -6.64592764e+00 9.55140509e+00 -1.36199189e+01 | -6.64592764e+00 9.55140509e+00 -1.36199189e+01 1 7.43000704e+00 -2.74177785e+01 -2.82325039e+01 | 7.43000704e+00 -2.74177785e+01 -2.82325039e+01 2 -2.29335009e+00 1.50800796e+01 7.81757243e+00 | -2.29335009e+00 1.50800796e+01 7.81757243e+00 3 -1.87944892e+01 -2.87393950e+01 5.69689120e+01 | -1.87944892e+01 -2.87393950e+01 5.69689120e+01 4 3.38246741e+01 8.84301305e+01 -5.30294750e+01 | 3.38246741e+01 8.84301305e+01 -5.30294750e+01 5 1.78887654e+01 3.06598911e+00 -2.26237508e+01 | 1.78887654e+01 3.06598911e+00 -2.26237508e+01 6 2.01030215e+01 1.42846741e+01 -8.97177573e-01 | 2.01030215e+01 1.42846741e+01 -8.97177573e-01 7 -6.16667329e+00 -3.23189772e+01 4.73274739e+01 | -6.16667329e+00 -3.23189772e+01 4.73274739e+01 8 -1.86283535e+01 2.27155095e+01 -5.96095289e+01 | -1.86283535e+01 2.27155095e+01 -5.96095289e+01 9 -3.91446176e+01 -5.44005824e+01 -3.22697054e+01 | -3.91446176e+01 -5.44005824e+01 -3.22697054e+01 10 2.55423649e+01 -1.96983231e+01 -1.50133167e+00 | 2.55423649e+01 -1.96983231e+01 -1.50133167e+00 11 -6.07702506e+01 2.21129168e+01 -8.48461242e+01 | -6.07702506e+01 2.21129168e+01 -8.48461242e+01 12 -2.30193157e+00 5.41846113e+01 -4.30679251e+01 | -2.30193157e+00 5.41846113e+01 -4.30679251e+01 13 3.03168297e+01 -1.70427982e+01 -4.15573426e+01 | 3.03168297e+01 -1.70427982e+01 -4.15573426e+01 14 2.08894956e+01 -4.24445917e+01 -3.87802536e+01 | 2.08894956e+01 -4.24445917e+01 -3.87802536e+01 15 -4.76355925e+01 -2.89763079e+01 2.01907086e+01 | -4.76355925e+01 -2.89763079e+01 2.01907086e+01 16 -2.16263697e+01 -8.35838847e+00 -7.78876202e+00 | -2.16263697e+01 -8.35838847e+00 -7.78876202e+00 17 1.21526397e+01 2.22495978e+01 -4.17277977e+00 | 1.21526397e+01 2.22495978e+01 -4.17277977e+00 18 2.17317757e+01 1.10613384e+01 3.06428901e+01 | 2.17317757e+01 1.10613384e+01 3.06428901e+01 19 -5.36748050e+00 1.39365747e+01 1.33092900e+01 | -5.36748050e+00 1.39365747e+01 1.33092900e+01 20 -8.77242682e+00 1.66713524e+01 1.32157721e+01 | -8.77242682e+00 1.66713524e+01 1.32157721e+01 21 3.88959092e+01 -2.16514083e+01 1.18740985e+01 | 3.88959092e+01 -2.16514083e+01 1.18740985e+01 22 -3.66285202e+00 -2.64091186e+00 4.76984500e+00 | -3.66285202e+00 -2.64091186e+00 4.76984500e+00 23 -3.80342167e+00 -1.62829922e+01 1.49515518e+01 | -3.80342167e+00 -1.62829922e+01 1.49515518e+01 24 -4.44732672e+01 -7.83449135e+01 2.27109431e+01 | -4.44732672e+01 -7.83449135e+01 2.27109431e+01 25 5.93615243e+01 2.11201814e+01 2.77291159e+01 | 5.93615243e+01 2.11201814e+01 2.77291159e+01 26 2.94868511e+01 -1.24237811e+01 2.91551289e+01 | 2.94868511e+01 -1.24237811e+01 2.91551289e+01 27 -2.23679191e+01 2.61092948e+01 4.26381661e+01 | -2.23679191e+01 2.61092948e+01 4.26381661e+01 28 -3.89002706e+01 1.47414899e+01 -1.00275067e+00 | -3.89002706e+01 1.47414899e+01 -1.00275067e+00 29 4.02129219e+01 2.47064240e+01 5.91581385e+01 | 4.02129219e+01 2.47064240e+01 5.91581385e+01 30 3.16820379e+01 -1.65271666e+01 1.08082058e+01 | 3.16820379e+01 -1.65271666e+01 1.08082058e+01 31 -3.81636246e+01 2.72467466e+01 1.97315174e+01 | -3.81636246e+01 2.72467466e+01 1.97315174e+01 32 -6.64592764e+00 9.55140509e+00 -1.36199189e+01 | -6.64592764e+00 9.55140509e+00 -1.36199189e+01 33 7.43000704e+00 -2.74177785e+01 -2.82325039e+01 | 7.43000704e+00 -2.74177785e+01 -2.82325039e+01 34 -2.29335009e+00 1.50800796e+01 7.81757243e+00 | -2.29335009e+00 1.50800796e+01 7.81757243e+00 35 -1.87944892e+01 -2.87393950e+01 5.69689120e+01 | -1.87944892e+01 -2.87393950e+01 5.69689120e+01 36 3.38246741e+01 8.84301305e+01 -5.30294750e+01 | 3.38246741e+01 8.84301305e+01 -5.30294750e+01 37 1.78887654e+01 3.06598911e+00 -2.26237508e+01 | 1.78887654e+01 3.06598911e+00 -2.26237508e+01 38 2.01030215e+01 1.42846741e+01 -8.97177573e-01 | 2.01030215e+01 1.42846741e+01 -8.97177573e-01 39 -6.16667329e+00 -3.23189772e+01 4.73274739e+01 | -6.16667329e+00 -3.23189772e+01 4.73274739e+01 40 -1.86283535e+01 2.27155095e+01 -5.96095289e+01 | -1.86283535e+01 2.27155095e+01 -5.96095289e+01 41 -3.91446176e+01 -5.44005824e+01 -3.22697054e+01 | -3.91446176e+01 -5.44005824e+01 -3.22697054e+01 42 2.55423649e+01 -1.96983231e+01 -1.50133167e+00 | 2.55423649e+01 -1.96983231e+01 -1.50133167e+00 43 -6.07702506e+01 2.21129168e+01 -8.48461242e+01 | -6.07702506e+01 2.21129168e+01 -8.48461242e+01 44 -2.30193157e+00 5.41846113e+01 -4.30679251e+01 | -2.30193157e+00 5.41846113e+01 -4.30679251e+01 45 3.03168297e+01 -1.70427982e+01 -4.15573426e+01 | 3.03168297e+01 -1.70427982e+01 -4.15573426e+01 46 2.08894956e+01 -4.24445917e+01 -3.87802536e+01 | 2.08894956e+01 -4.24445917e+01 -3.87802536e+01 47 -4.76355925e+01 -2.89763079e+01 2.01907086e+01 | -4.76355925e+01 -2.89763079e+01 2.01907086e+01 48 -2.16263697e+01 -8.35838847e+00 -7.78876202e+00 | -2.16263697e+01 -8.35838847e+00 -7.78876202e+00 49 1.21526397e+01 2.22495978e+01 -4.17277977e+00 | 1.21526397e+01 2.22495978e+01 -4.17277977e+00 50 2.17317757e+01 1.10613384e+01 3.06428901e+01 | 2.17317757e+01 1.10613384e+01 3.06428901e+01 51 -5.36748050e+00 1.39365747e+01 1.33092900e+01 | -5.36748050e+00 1.39365747e+01 1.33092900e+01 52 -8.77242682e+00 1.66713524e+01 1.32157721e+01 | -8.77242682e+00 1.66713524e+01 1.32157721e+01 53 3.88959092e+01 -2.16514083e+01 1.18740985e+01 | 3.88959092e+01 -2.16514083e+01 1.18740985e+01 54 -3.66285202e+00 -2.64091186e+00 4.76984500e+00 | -3.66285202e+00 -2.64091186e+00 4.76984500e+00 55 -3.80342167e+00 -1.62829922e+01 1.49515518e+01 | -3.80342167e+00 -1.62829922e+01 1.49515518e+01 56 -4.44732672e+01 -7.83449135e+01 2.27109431e+01 | -4.44732672e+01 -7.83449135e+01 2.27109431e+01 57 5.93615243e+01 2.11201814e+01 2.77291159e+01 | 5.93615243e+01 2.11201814e+01 2.77291159e+01 58 2.94868511e+01 -1.24237811e+01 2.91551289e+01 | 2.94868511e+01 -1.24237811e+01 2.91551289e+01 59 -2.23679191e+01 2.61092948e+01 4.26381661e+01 | -2.23679191e+01 2.61092948e+01 4.26381661e+01 60 -3.89002706e+01 1.47414899e+01 -1.00275067e+00 | -3.89002706e+01 1.47414899e+01 -1.00275067e+00 61 4.02129219e+01 2.47064240e+01 5.91581385e+01 | 4.02129219e+01 2.47064240e+01 5.91581385e+01 62 3.16820379e+01 -1.65271666e+01 1.08082058e+01 | 3.16820379e+01 -1.65271666e+01 1.08082058e+01 63 -3.81636246e+01 2.72467466e+01 1.97315174e+01 | -3.81636246e+01 2.72467466e+01 1.97315174e+01 64 -6.64592764e+00 9.55140509e+00 -1.36199189e+01 | -6.64592764e+00 9.55140509e+00 -1.36199189e+01 65 7.43000704e+00 -2.74177785e+01 -2.82325039e+01 | 7.43000704e+00 -2.74177785e+01 -2.82325039e+01 66 -2.29335009e+00 1.50800796e+01 7.81757243e+00 | -2.29335009e+00 1.50800796e+01 7.81757243e+00 67 -1.87944892e+01 -2.87393950e+01 5.69689120e+01 | -1.87944892e+01 -2.87393950e+01 5.69689120e+01 68 3.38246741e+01 8.84301305e+01 -5.30294750e+01 | 3.38246741e+01 8.84301305e+01 -5.30294750e+01 69 1.78887654e+01 3.06598911e+00 -2.26237508e+01 | 1.78887654e+01 3.06598911e+00 -2.26237508e+01 70 2.01030215e+01 1.42846741e+01 -8.97177573e-01 | 2.01030215e+01 1.42846741e+01 -8.97177573e-01 71 -6.16667329e+00 -3.23189772e+01 4.73274739e+01 | -6.16667329e+00 -3.23189772e+01 4.73274739e+01 72 -1.86283535e+01 2.27155095e+01 -5.96095289e+01 | -1.86283535e+01 2.27155095e+01 -5.96095289e+01 73 -3.91446176e+01 -5.44005824e+01 -3.22697054e+01 | -3.91446176e+01 -5.44005824e+01 -3.22697054e+01 74 2.55423649e+01 -1.96983231e+01 -1.50133167e+00 | 2.55423649e+01 -1.96983231e+01 -1.50133167e+00 75 -6.07702506e+01 2.21129168e+01 -8.48461242e+01 | -6.07702506e+01 2.21129168e+01 -8.48461242e+01 76 -2.30193157e+00 5.41846113e+01 -4.30679251e+01 | -2.30193157e+00 5.41846113e+01 -4.30679251e+01 77 3.03168297e+01 -1.70427982e+01 -4.15573426e+01 | 3.03168297e+01 -1.70427982e+01 -4.15573426e+01 78 2.08894956e+01 -4.24445917e+01 -3.87802536e+01 | 2.08894956e+01 -4.24445917e+01 -3.87802536e+01 79 -4.76355925e+01 -2.89763079e+01 2.01907086e+01 | -4.76355925e+01 -2.89763079e+01 2.01907086e+01 80 -2.16263697e+01 -8.35838847e+00 -7.78876202e+00 | -2.16263697e+01 -8.35838847e+00 -7.78876202e+00 81 1.21526397e+01 2.22495978e+01 -4.17277977e+00 | 1.21526397e+01 2.22495978e+01 -4.17277977e+00 82 2.17317757e+01 1.10613384e+01 3.06428901e+01 | 2.17317757e+01 1.10613384e+01 3.06428901e+01 83 -5.36748050e+00 1.39365747e+01 1.33092900e+01 | -5.36748050e+00 1.39365747e+01 1.33092900e+01 84 -8.77242682e+00 1.66713524e+01 1.32157721e+01 | -8.77242682e+00 1.66713524e+01 1.32157721e+01 85 3.88959092e+01 -2.16514083e+01 1.18740985e+01 | 3.88959092e+01 -2.16514083e+01 1.18740985e+01 86 -3.66285202e+00 -2.64091186e+00 4.76984500e+00 | -3.66285202e+00 -2.64091186e+00 4.76984500e+00 87 -3.80342167e+00 -1.62829922e+01 1.49515518e+01 | -3.80342167e+00 -1.62829922e+01 1.49515518e+01 88 -4.44732672e+01 -7.83449135e+01 2.27109431e+01 | -4.44732672e+01 -7.83449135e+01 2.27109431e+01 89 5.93615243e+01 2.11201814e+01 2.77291159e+01 | 5.93615243e+01 2.11201814e+01 2.77291159e+01 90 2.94868511e+01 -1.24237811e+01 2.91551289e+01 | 2.94868511e+01 -1.24237811e+01 2.91551289e+01 91 -2.23679191e+01 2.61092948e+01 4.26381661e+01 | -2.23679191e+01 2.61092948e+01 4.26381661e+01 92 -3.89002706e+01 1.47414899e+01 -1.00275067e+00 | -3.89002706e+01 1.47414899e+01 -1.00275067e+00 93 4.02129219e+01 2.47064240e+01 5.91581385e+01 | 4.02129219e+01 2.47064240e+01 5.91581385e+01 94 3.16820379e+01 -1.65271666e+01 1.08082058e+01 | 3.16820379e+01 -1.65271666e+01 1.08082058e+01 95 -3.81636246e+01 2.72467466e+01 1.97315174e+01 | -3.81636246e+01 2.72467466e+01 1.97315174e+01 96 -6.64592764e+00 9.55140509e+00 -1.36199189e+01 | -6.64592764e+00 9.55140509e+00 -1.36199189e+01 97 7.43000704e+00 -2.74177785e+01 -2.82325039e+01 | 7.43000704e+00 -2.74177785e+01 -2.82325039e+01 98 -2.29335009e+00 1.50800796e+01 7.81757243e+00 | -2.29335009e+00 1.50800796e+01 7.81757243e+00 99 -1.87944892e+01 -2.87393950e+01 5.69689120e+01 | -1.87944892e+01 -2.87393950e+01 5.69689120e+01 100 3.38246741e+01 8.84301305e+01 -5.30294750e+01 | 3.38246741e+01 8.84301305e+01 -5.30294750e+01 101 1.78887654e+01 3.06598911e+00 -2.26237508e+01 | 1.78887654e+01 3.06598911e+00 -2.26237508e+01 102 2.01030215e+01 1.42846741e+01 -8.97177573e-01 | 2.01030215e+01 1.42846741e+01 -8.97177573e-01 103 -6.16667329e+00 -3.23189772e+01 4.73274739e+01 | -6.16667329e+00 -3.23189772e+01 4.73274739e+01 104 -1.86283535e+01 2.27155095e+01 -5.96095289e+01 | -1.86283535e+01 2.27155095e+01 -5.96095289e+01 105 -3.91446176e+01 -5.44005824e+01 -3.22697054e+01 | -3.91446176e+01 -5.44005824e+01 -3.22697054e+01 106 2.55423649e+01 -1.96983231e+01 -1.50133167e+00 | 2.55423649e+01 -1.96983231e+01 -1.50133167e+00 107 -6.07702506e+01 2.21129168e+01 -8.48461242e+01 | -6.07702506e+01 2.21129168e+01 -8.48461242e+01 108 -2.30193157e+00 5.41846113e+01 -4.30679251e+01 | -2.30193157e+00 5.41846113e+01 -4.30679251e+01 109 3.03168297e+01 -1.70427982e+01 -4.15573426e+01 | 3.03168297e+01 -1.70427982e+01 -4.15573426e+01 110 2.08894956e+01 -4.24445917e+01 -3.87802536e+01 | 2.08894956e+01 -4.24445917e+01 -3.87802536e+01 111 -4.76355925e+01 -2.89763079e+01 2.01907086e+01 | -4.76355925e+01 -2.89763079e+01 2.01907086e+01 112 -2.16263697e+01 -8.35838847e+00 -7.78876202e+00 | -2.16263697e+01 -8.35838847e+00 -7.78876202e+00 113 1.21526397e+01 2.22495978e+01 -4.17277977e+00 | 1.21526397e+01 2.22495978e+01 -4.17277977e+00 114 2.17317757e+01 1.10613384e+01 3.06428901e+01 | 2.17317757e+01 1.10613384e+01 3.06428901e+01 115 -5.36748050e+00 1.39365747e+01 1.33092900e+01 | -5.36748050e+00 1.39365747e+01 1.33092900e+01 116 -8.77242682e+00 1.66713524e+01 1.32157721e+01 | -8.77242682e+00 1.66713524e+01 1.32157721e+01 117 3.88959092e+01 -2.16514083e+01 1.18740985e+01 | 3.88959092e+01 -2.16514083e+01 1.18740985e+01 118 -3.66285202e+00 -2.64091186e+00 4.76984500e+00 | -3.66285202e+00 -2.64091186e+00 4.76984500e+00 119 -3.80342167e+00 -1.62829922e+01 1.49515518e+01 | -3.80342167e+00 -1.62829922e+01 1.49515518e+01 120 -4.44732672e+01 -7.83449135e+01 2.27109431e+01 | -4.44732672e+01 -7.83449135e+01 2.27109431e+01 121 5.93615243e+01 2.11201814e+01 2.77291159e+01 | 5.93615243e+01 2.11201814e+01 2.77291159e+01 122 2.94868511e+01 -1.24237811e+01 2.91551289e+01 | 2.94868511e+01 -1.24237811e+01 2.91551289e+01 123 -2.23679191e+01 2.61092948e+01 4.26381661e+01 | -2.23679191e+01 2.61092948e+01 4.26381661e+01 124 -3.89002706e+01 1.47414899e+01 -1.00275067e+00 | -3.89002706e+01 1.47414899e+01 -1.00275067e+00 125 4.02129219e+01 2.47064240e+01 5.91581385e+01 | 4.02129219e+01 2.47064240e+01 5.91581385e+01 126 3.16820379e+01 -1.65271666e+01 1.08082058e+01 | 3.16820379e+01 -1.65271666e+01 1.08082058e+01 127 -3.81636246e+01 2.72467466e+01 1.97315174e+01 | -3.81636246e+01 2.72467466e+01 1.97315174e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TFT (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 840.4330678420804 2^p V(r_1,...,r_N) = 840.4330678420798 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 3.41037881e+01 -3.97547480e+01 -1.31693011e+01 | 3.41037881e+01 -3.97547480e+01 -1.31693011e+01 1 -2.56669503e+01 1.50718455e+01 -2.84102598e+01 | -2.56669503e+01 1.50718455e+01 -2.84102598e+01 2 -1.31537969e+01 -4.25654320e+01 -1.88786032e+01 | -1.31537969e+01 -4.25654320e+01 -1.88786032e+01 3 -2.53899206e+01 3.33600461e+01 -1.71198267e+01 | -2.53899206e+01 3.33600461e+01 -1.71198267e+01 4 7.95246508e+00 -3.37343999e+01 1.37878744e+01 | 7.95246508e+00 -3.37343999e+01 1.37878744e+01 5 -3.92446673e+01 3.64073323e+00 1.66077692e+01 | -3.92446673e+01 3.64073323e+00 1.66077692e+01 6 -1.61005288e+01 -6.03460290e+00 1.46117396e+01 | -1.61005288e+01 -6.03460290e+00 1.46117396e+01 7 4.29653256e+01 4.50352610e+01 -4.44526605e+01 | 4.29653256e+01 4.50352610e+01 -4.44526605e+01 8 5.19510763e+01 1.96247863e+01 -1.85019217e+01 | 5.19510763e+01 1.96247863e+01 -1.85019217e+01 9 -2.97437740e-01 1.25955935e+01 7.03266715e+00 | -2.97437740e-01 1.25955935e+01 7.03266715e+00 10 -3.60681199e+01 1.20150561e+01 -2.86805037e+01 | -3.60681199e+01 1.20150561e+01 -2.86805037e+01 11 -2.32140528e-02 1.14978676e+01 -6.65623460e+00 | -2.32140528e-02 1.14978676e+01 -6.65623460e+00 12 8.43337455e+00 2.44148866e+00 -4.44785369e+00 | 8.43337455e+00 2.44148866e+00 -4.44785369e+00 13 -4.56040966e+00 9.05355386e+00 -3.45370079e+00 | -4.56040966e+00 9.05355386e+00 -3.45370079e+00 14 -4.38827949e+01 1.65292826e+01 3.32508759e+01 | -4.38827949e+01 1.65292826e+01 3.32508759e+01 15 1.15869481e+01 1.37188387e+01 -7.08969553e+00 | 1.15869481e+01 1.37188387e+01 -7.08969553e+00 16 -1.37680694e+01 -3.60976482e+01 2.58269201e+01 | -1.37680694e+01 -3.60976482e+01 2.58269201e+01 17 -1.62299701e+01 2.21115527e+01 2.76777286e+01 | -1.62299701e+01 2.21115527e+01 2.76777286e+01 18 -1.26692649e+01 -1.53828703e+01 2.68610289e+00 | -1.26692649e+01 -1.53828703e+01 2.68610289e+00 19 2.13167828e+01 -1.47443081e+01 -2.90627000e+01 | 2.13167828e+01 -1.47443081e+01 -2.90627000e+01 20 3.18250566e+01 -8.10620346e+01 5.32209893e+01 | 3.18250566e+01 -8.10620346e+01 5.32209893e+01 21 1.23062016e+01 1.61943274e+01 -1.75479556e+01 | 1.23062016e+01 1.61943274e+01 -1.75479556e+01 22 9.64155505e+00 -3.31716793e+01 2.11738630e+00 | 9.64155505e+00 -3.31716793e+01 2.11738630e+00 23 -1.11310436e+01 3.65110632e+00 1.18853275e+01 | -1.11310436e+01 3.65110632e+00 1.18853275e+01 24 5.94080263e+00 -1.60126085e+01 9.03841973e+00 | 5.94080263e+00 -1.60126085e+01 9.03841973e+00 25 -4.95732633e+01 3.32015036e+01 -3.99672223e+01 | -4.95732633e+01 3.32015036e+01 -3.99672223e+01 26 -7.16642732e+00 -6.97345527e+00 1.42599379e+00 | -7.16642732e+00 -6.97345527e+00 1.42599379e+00 27 2.56358479e+01 3.72339654e+00 2.77099840e+01 | 2.56358479e+01 3.72339654e+00 2.77099840e+01 28 3.35493044e+01 3.57751427e+00 -2.97534358e+00 | 3.35493044e+01 3.57751427e+00 -2.97534358e+00 29 -2.97791585e+01 1.78896821e+01 -2.52826056e+01 | -2.97791585e+01 1.78896821e+01 -2.52826056e+01 30 -5.58101967e+00 1.18877361e+01 -1.48094308e+00 | -5.58101967e+00 1.18877361e+01 -1.48094308e+00 31 5.30775284e+01 1.87126150e+01 6.02975530e+01 | 5.30775284e+01 1.87126150e+01 6.02975530e+01 32 3.41037881e+01 -3.97547480e+01 -1.31693011e+01 | 3.41037881e+01 -3.97547480e+01 -1.31693011e+01 33 -2.56669503e+01 1.50718455e+01 -2.84102598e+01 | -2.56669503e+01 1.50718455e+01 -2.84102598e+01 34 -1.31537969e+01 -4.25654320e+01 -1.88786032e+01 | -1.31537969e+01 -4.25654320e+01 -1.88786032e+01 35 -2.53899206e+01 3.33600461e+01 -1.71198267e+01 | -2.53899206e+01 3.33600461e+01 -1.71198267e+01 36 7.95246508e+00 -3.37343999e+01 1.37878744e+01 | 7.95246508e+00 -3.37343999e+01 1.37878744e+01 37 -3.92446673e+01 3.64073323e+00 1.66077692e+01 | -3.92446673e+01 3.64073323e+00 1.66077692e+01 38 -1.61005288e+01 -6.03460290e+00 1.46117396e+01 | -1.61005288e+01 -6.03460290e+00 1.46117396e+01 39 4.29653256e+01 4.50352610e+01 -4.44526605e+01 | 4.29653256e+01 4.50352610e+01 -4.44526605e+01 40 5.19510763e+01 1.96247863e+01 -1.85019217e+01 | 5.19510763e+01 1.96247863e+01 -1.85019217e+01 41 -2.97437740e-01 1.25955935e+01 7.03266715e+00 | -2.97437740e-01 1.25955935e+01 7.03266715e+00 42 -3.60681199e+01 1.20150561e+01 -2.86805037e+01 | -3.60681199e+01 1.20150561e+01 -2.86805037e+01 43 -2.32140528e-02 1.14978676e+01 -6.65623460e+00 | -2.32140528e-02 1.14978676e+01 -6.65623460e+00 44 8.43337455e+00 2.44148866e+00 -4.44785369e+00 | 8.43337455e+00 2.44148866e+00 -4.44785369e+00 45 -4.56040966e+00 9.05355386e+00 -3.45370079e+00 | -4.56040966e+00 9.05355386e+00 -3.45370079e+00 46 -4.38827949e+01 1.65292826e+01 3.32508759e+01 | -4.38827949e+01 1.65292826e+01 3.32508759e+01 47 1.15869481e+01 1.37188387e+01 -7.08969553e+00 | 1.15869481e+01 1.37188387e+01 -7.08969553e+00 48 -1.37680694e+01 -3.60976482e+01 2.58269201e+01 | -1.37680694e+01 -3.60976482e+01 2.58269201e+01 49 -1.62299701e+01 2.21115527e+01 2.76777286e+01 | -1.62299701e+01 2.21115527e+01 2.76777286e+01 50 -1.26692649e+01 -1.53828703e+01 2.68610289e+00 | -1.26692649e+01 -1.53828703e+01 2.68610289e+00 51 2.13167828e+01 -1.47443081e+01 -2.90627000e+01 | 2.13167828e+01 -1.47443081e+01 -2.90627000e+01 52 3.18250566e+01 -8.10620346e+01 5.32209893e+01 | 3.18250566e+01 -8.10620346e+01 5.32209893e+01 53 1.23062016e+01 1.61943274e+01 -1.75479556e+01 | 1.23062016e+01 1.61943274e+01 -1.75479556e+01 54 9.64155505e+00 -3.31716793e+01 2.11738630e+00 | 9.64155505e+00 -3.31716793e+01 2.11738630e+00 55 -1.11310436e+01 3.65110632e+00 1.18853275e+01 | -1.11310436e+01 3.65110632e+00 1.18853275e+01 56 5.94080263e+00 -1.60126085e+01 9.03841973e+00 | 5.94080263e+00 -1.60126085e+01 9.03841973e+00 57 -4.95732633e+01 3.32015036e+01 -3.99672223e+01 | -4.95732633e+01 3.32015036e+01 -3.99672223e+01 58 -7.16642732e+00 -6.97345527e+00 1.42599379e+00 | -7.16642732e+00 -6.97345527e+00 1.42599379e+00 59 2.56358479e+01 3.72339654e+00 2.77099840e+01 | 2.56358479e+01 3.72339654e+00 2.77099840e+01 60 3.35493044e+01 3.57751427e+00 -2.97534358e+00 | 3.35493044e+01 3.57751427e+00 -2.97534358e+00 61 -2.97791585e+01 1.78896821e+01 -2.52826056e+01 | -2.97791585e+01 1.78896821e+01 -2.52826056e+01 62 -5.58101967e+00 1.18877361e+01 -1.48094308e+00 | -5.58101967e+00 1.18877361e+01 -1.48094308e+00 63 5.30775284e+01 1.87126150e+01 6.02975530e+01 | 5.30775284e+01 1.87126150e+01 6.02975530e+01 64 3.41037881e+01 -3.97547480e+01 -1.31693011e+01 | 3.41037881e+01 -3.97547480e+01 -1.31693011e+01 65 -2.56669503e+01 1.50718455e+01 -2.84102598e+01 | -2.56669503e+01 1.50718455e+01 -2.84102598e+01 66 -1.31537969e+01 -4.25654320e+01 -1.88786032e+01 | -1.31537969e+01 -4.25654320e+01 -1.88786032e+01 67 -2.53899206e+01 3.33600461e+01 -1.71198267e+01 | -2.53899206e+01 3.33600461e+01 -1.71198267e+01 68 7.95246508e+00 -3.37343999e+01 1.37878744e+01 | 7.95246508e+00 -3.37343999e+01 1.37878744e+01 69 -3.92446673e+01 3.64073323e+00 1.66077692e+01 | -3.92446673e+01 3.64073323e+00 1.66077692e+01 70 -1.61005288e+01 -6.03460290e+00 1.46117396e+01 | -1.61005288e+01 -6.03460290e+00 1.46117396e+01 71 4.29653256e+01 4.50352610e+01 -4.44526605e+01 | 4.29653256e+01 4.50352610e+01 -4.44526605e+01 72 5.19510763e+01 1.96247863e+01 -1.85019217e+01 | 5.19510763e+01 1.96247863e+01 -1.85019217e+01 73 -2.97437740e-01 1.25955935e+01 7.03266715e+00 | -2.97437740e-01 1.25955935e+01 7.03266715e+00 74 -3.60681199e+01 1.20150561e+01 -2.86805037e+01 | -3.60681199e+01 1.20150561e+01 -2.86805037e+01 75 -2.32140528e-02 1.14978676e+01 -6.65623460e+00 | -2.32140528e-02 1.14978676e+01 -6.65623460e+00 76 8.43337455e+00 2.44148866e+00 -4.44785369e+00 | 8.43337455e+00 2.44148866e+00 -4.44785369e+00 77 -4.56040966e+00 9.05355386e+00 -3.45370079e+00 | -4.56040966e+00 9.05355386e+00 -3.45370079e+00 78 -4.38827949e+01 1.65292826e+01 3.32508759e+01 | -4.38827949e+01 1.65292826e+01 3.32508759e+01 79 1.15869481e+01 1.37188387e+01 -7.08969553e+00 | 1.15869481e+01 1.37188387e+01 -7.08969553e+00 80 -1.37680694e+01 -3.60976482e+01 2.58269201e+01 | -1.37680694e+01 -3.60976482e+01 2.58269201e+01 81 -1.62299701e+01 2.21115527e+01 2.76777286e+01 | -1.62299701e+01 2.21115527e+01 2.76777286e+01 82 -1.26692649e+01 -1.53828703e+01 2.68610289e+00 | -1.26692649e+01 -1.53828703e+01 2.68610289e+00 83 2.13167828e+01 -1.47443081e+01 -2.90627000e+01 | 2.13167828e+01 -1.47443081e+01 -2.90627000e+01 84 3.18250566e+01 -8.10620346e+01 5.32209893e+01 | 3.18250566e+01 -8.10620346e+01 5.32209893e+01 85 1.23062016e+01 1.61943274e+01 -1.75479556e+01 | 1.23062016e+01 1.61943274e+01 -1.75479556e+01 86 9.64155505e+00 -3.31716793e+01 2.11738630e+00 | 9.64155505e+00 -3.31716793e+01 2.11738630e+00 87 -1.11310436e+01 3.65110632e+00 1.18853275e+01 | -1.11310436e+01 3.65110632e+00 1.18853275e+01 88 5.94080263e+00 -1.60126085e+01 9.03841973e+00 | 5.94080263e+00 -1.60126085e+01 9.03841973e+00 89 -4.95732633e+01 3.32015036e+01 -3.99672223e+01 | -4.95732633e+01 3.32015036e+01 -3.99672223e+01 90 -7.16642732e+00 -6.97345527e+00 1.42599379e+00 | -7.16642732e+00 -6.97345527e+00 1.42599379e+00 91 2.56358479e+01 3.72339654e+00 2.77099840e+01 | 2.56358479e+01 3.72339654e+00 2.77099840e+01 92 3.35493044e+01 3.57751427e+00 -2.97534358e+00 | 3.35493044e+01 3.57751427e+00 -2.97534358e+00 93 -2.97791585e+01 1.78896821e+01 -2.52826056e+01 | -2.97791585e+01 1.78896821e+01 -2.52826056e+01 94 -5.58101967e+00 1.18877361e+01 -1.48094308e+00 | -5.58101967e+00 1.18877361e+01 -1.48094308e+00 95 5.30775284e+01 1.87126150e+01 6.02975530e+01 | 5.30775284e+01 1.87126150e+01 6.02975530e+01 96 3.41037881e+01 -3.97547480e+01 -1.31693011e+01 | 3.41037881e+01 -3.97547480e+01 -1.31693011e+01 97 -2.56669503e+01 1.50718455e+01 -2.84102598e+01 | -2.56669503e+01 1.50718455e+01 -2.84102598e+01 98 -1.31537969e+01 -4.25654320e+01 -1.88786032e+01 | -1.31537969e+01 -4.25654320e+01 -1.88786032e+01 99 -2.53899206e+01 3.33600461e+01 -1.71198267e+01 | -2.53899206e+01 3.33600461e+01 -1.71198267e+01 100 7.95246508e+00 -3.37343999e+01 1.37878744e+01 | 7.95246508e+00 -3.37343999e+01 1.37878744e+01 101 -3.92446673e+01 3.64073323e+00 1.66077692e+01 | -3.92446673e+01 3.64073323e+00 1.66077692e+01 102 -1.61005288e+01 -6.03460290e+00 1.46117396e+01 | -1.61005288e+01 -6.03460290e+00 1.46117396e+01 103 4.29653256e+01 4.50352610e+01 -4.44526605e+01 | 4.29653256e+01 4.50352610e+01 -4.44526605e+01 104 5.19510763e+01 1.96247863e+01 -1.85019217e+01 | 5.19510763e+01 1.96247863e+01 -1.85019217e+01 105 -2.97437740e-01 1.25955935e+01 7.03266715e+00 | -2.97437740e-01 1.25955935e+01 7.03266715e+00 106 -3.60681199e+01 1.20150561e+01 -2.86805037e+01 | -3.60681199e+01 1.20150561e+01 -2.86805037e+01 107 -2.32140528e-02 1.14978676e+01 -6.65623460e+00 | -2.32140528e-02 1.14978676e+01 -6.65623460e+00 108 8.43337455e+00 2.44148866e+00 -4.44785369e+00 | 8.43337455e+00 2.44148866e+00 -4.44785369e+00 109 -4.56040966e+00 9.05355386e+00 -3.45370079e+00 | -4.56040966e+00 9.05355386e+00 -3.45370079e+00 110 -4.38827949e+01 1.65292826e+01 3.32508759e+01 | -4.38827949e+01 1.65292826e+01 3.32508759e+01 111 1.15869481e+01 1.37188387e+01 -7.08969553e+00 | 1.15869481e+01 1.37188387e+01 -7.08969553e+00 112 -1.37680694e+01 -3.60976482e+01 2.58269201e+01 | -1.37680694e+01 -3.60976482e+01 2.58269201e+01 113 -1.62299701e+01 2.21115527e+01 2.76777286e+01 | -1.62299701e+01 2.21115527e+01 2.76777286e+01 114 -1.26692649e+01 -1.53828703e+01 2.68610289e+00 | -1.26692649e+01 -1.53828703e+01 2.68610289e+00 115 2.13167828e+01 -1.47443081e+01 -2.90627000e+01 | 2.13167828e+01 -1.47443081e+01 -2.90627000e+01 116 3.18250566e+01 -8.10620346e+01 5.32209893e+01 | 3.18250566e+01 -8.10620346e+01 5.32209893e+01 117 1.23062016e+01 1.61943274e+01 -1.75479556e+01 | 1.23062016e+01 1.61943274e+01 -1.75479556e+01 118 9.64155505e+00 -3.31716793e+01 2.11738630e+00 | 9.64155505e+00 -3.31716793e+01 2.11738630e+00 119 -1.11310436e+01 3.65110632e+00 1.18853275e+01 | -1.11310436e+01 3.65110632e+00 1.18853275e+01 120 5.94080263e+00 -1.60126085e+01 9.03841973e+00 | 5.94080263e+00 -1.60126085e+01 9.03841973e+00 121 -4.95732633e+01 3.32015036e+01 -3.99672223e+01 | -4.95732633e+01 3.32015036e+01 -3.99672223e+01 122 -7.16642732e+00 -6.97345527e+00 1.42599379e+00 | -7.16642732e+00 -6.97345527e+00 1.42599379e+00 123 2.56358479e+01 3.72339654e+00 2.77099840e+01 | 2.56358479e+01 3.72339654e+00 2.77099840e+01 124 3.35493044e+01 3.57751427e+00 -2.97534358e+00 | 3.35493044e+01 3.57751427e+00 -2.97534358e+00 125 -2.97791585e+01 1.78896821e+01 -2.52826056e+01 | -2.97791585e+01 1.78896821e+01 -2.52826056e+01 126 -5.58101967e+00 1.18877361e+01 -1.48094308e+00 | -5.58101967e+00 1.18877361e+01 -1.48094308e+00 127 5.30775284e+01 1.87126150e+01 6.02975530e+01 | 5.30775284e+01 1.87126150e+01 6.02975530e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TFF (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 453.53709035389295 2^p V(r_1,...,r_N) = 453.53709035389375 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 2.30378414e+00 -9.49678359e+00 -1.47389923e+01 | 2.30378414e+00 -9.49678359e+00 -1.47389923e+01 1 -1.22474952e+01 3.96162059e+00 -2.01195902e+01 | -1.22474952e+01 3.96162059e+00 -2.01195902e+01 2 1.37969112e+01 -2.87398786e+01 -2.09854940e+01 | 1.37969112e+01 -2.87398786e+01 -2.09854940e+01 3 -1.20917464e+00 -7.10921837e+01 7.29999954e+01 | -1.20917464e+00 -7.10921837e+01 7.29999954e+01 4 -4.82063186e+00 -1.31773225e+01 -9.17320504e+00 | -4.82063186e+00 -1.31773225e+01 -9.17320504e+00 5 1.16190679e-01 6.83445209e+00 -1.43533111e+01 | 1.16190679e-01 6.83445209e+00 -1.43533111e+01 6 -1.07379698e+01 -2.61483031e+01 1.44744546e+01 | -1.07379698e+01 -2.61483031e+01 1.44744546e+01 7 2.26628489e+01 5.35045875e+00 1.26402312e+01 | 2.26628489e+01 5.35045875e+00 1.26402312e+01 8 8.49359473e-01 7.94335962e+01 -9.12866289e+01 | 8.49359473e-01 7.94335962e+01 -9.12866289e+01 9 4.45229228e+00 4.54954126e+00 -1.12443726e+01 | 4.45229228e+00 4.54954126e+00 -1.12443726e+01 10 3.40603688e+01 3.38625132e+00 -2.69957211e+01 | 3.40603688e+01 3.38625132e+00 -2.69957211e+01 11 -9.20758113e+00 5.78788276e+01 -2.89039246e+01 | -9.20758113e+00 5.78788276e+01 -2.89039246e+01 12 -1.82249002e+01 -2.40218558e+01 -1.17626755e+01 | -1.82249002e+01 -2.40218558e+01 -1.17626755e+01 13 3.82795532e+01 3.57196420e+01 -3.12301215e+01 | 3.82795532e+01 3.57196420e+01 -3.12301215e+01 14 -8.66150354e+00 -1.49025416e+01 -8.80756982e+00 | -8.66150354e+00 -1.49025416e+01 -8.80756982e+00 15 -2.01536835e+01 1.83624573e+01 8.42121596e+00 | -2.01536835e+01 1.83624573e+01 8.42121596e+00 16 -7.07898799e+01 -5.53629783e+01 -3.82285001e+01 | -7.07898799e+01 -5.53629783e+01 -3.82285001e+01 17 3.26873485e+01 1.54608264e+01 -1.45378660e+01 | 3.26873485e+01 1.54608264e+01 -1.45378660e+01 18 4.28084580e+01 -2.67643914e+01 6.88224989e+01 | 4.28084580e+01 -2.67643914e+01 6.88224989e+01 19 -5.17639265e+00 2.11805165e+01 4.20773561e+01 | -5.17639265e+00 2.11805165e+01 4.20773561e+01 20 -2.74045793e+00 -1.59583798e+01 -1.27026464e+01 | -2.74045793e+00 -1.59583798e+01 -1.27026464e+01 21 -1.01561775e+01 7.52198719e+00 -2.07496121e+01 | -1.01561775e+01 7.52198719e+00 -2.07496121e+01 22 -4.50919957e+00 -1.93120818e+01 1.36413663e+01 | -4.50919957e+00 -1.93120818e+01 1.36413663e+01 23 5.10316385e+01 -3.06546838e+01 1.78282958e+01 | 5.10316385e+01 -3.06546838e+01 1.78282958e+01 24 -2.77603452e+01 -1.46631252e+01 5.39159532e+01 | -2.77603452e+01 -1.46631252e+01 5.39159532e+01 25 -5.34540996e+01 6.84673360e+01 -1.86290241e+01 | -5.34540996e+01 6.84673360e+01 -1.86290241e+01 26 -4.66165251e+01 3.10549846e+01 5.35424941e+01 | -4.66165251e+01 3.10549846e+01 5.35424941e+01 27 1.31583705e+01 1.14168905e+01 1.06074202e+01 | 1.31583705e+01 1.14168905e+01 1.06074202e+01 28 3.74369025e+01 -4.72534124e+01 -1.66724604e+01 | 3.74369025e+01 -4.72534124e+01 -1.66724604e+01 29 2.22506062e+01 2.51504273e+01 -1.54250394e+01 | 2.22506062e+01 2.51504273e+01 -1.54250394e+01 30 -4.30310798e+00 -1.67645794e+01 6.73129381e+00 | -4.30310798e+00 -1.67645794e+01 6.73129381e+00 31 -5.12550744e+00 1.85826853e+01 5.08441797e+01 | -5.12550744e+00 1.85826853e+01 5.08441797e+01 32 2.30378414e+00 -9.49678359e+00 -1.47389923e+01 | 2.30378414e+00 -9.49678359e+00 -1.47389923e+01 33 -1.22474952e+01 3.96162059e+00 -2.01195902e+01 | -1.22474952e+01 3.96162059e+00 -2.01195902e+01 34 1.37969112e+01 -2.87398786e+01 -2.09854940e+01 | 1.37969112e+01 -2.87398786e+01 -2.09854940e+01 35 -1.20917464e+00 -7.10921837e+01 7.29999954e+01 | -1.20917464e+00 -7.10921837e+01 7.29999954e+01 36 -4.82063186e+00 -1.31773225e+01 -9.17320504e+00 | -4.82063186e+00 -1.31773225e+01 -9.17320504e+00 37 1.16190679e-01 6.83445209e+00 -1.43533111e+01 | 1.16190679e-01 6.83445209e+00 -1.43533111e+01 38 -1.07379698e+01 -2.61483031e+01 1.44744546e+01 | -1.07379698e+01 -2.61483031e+01 1.44744546e+01 39 2.26628489e+01 5.35045875e+00 1.26402312e+01 | 2.26628489e+01 5.35045875e+00 1.26402312e+01 40 8.49359473e-01 7.94335962e+01 -9.12866289e+01 | 8.49359473e-01 7.94335962e+01 -9.12866289e+01 41 4.45229228e+00 4.54954126e+00 -1.12443726e+01 | 4.45229228e+00 4.54954126e+00 -1.12443726e+01 42 3.40603688e+01 3.38625132e+00 -2.69957211e+01 | 3.40603688e+01 3.38625132e+00 -2.69957211e+01 43 -9.20758113e+00 5.78788276e+01 -2.89039246e+01 | -9.20758113e+00 5.78788276e+01 -2.89039246e+01 44 -1.82249002e+01 -2.40218558e+01 -1.17626755e+01 | -1.82249002e+01 -2.40218558e+01 -1.17626755e+01 45 3.82795532e+01 3.57196420e+01 -3.12301215e+01 | 3.82795532e+01 3.57196420e+01 -3.12301215e+01 46 -8.66150354e+00 -1.49025416e+01 -8.80756982e+00 | -8.66150354e+00 -1.49025416e+01 -8.80756982e+00 47 -2.01536835e+01 1.83624573e+01 8.42121596e+00 | -2.01536835e+01 1.83624573e+01 8.42121596e+00 48 -7.07898799e+01 -5.53629783e+01 -3.82285001e+01 | -7.07898799e+01 -5.53629783e+01 -3.82285001e+01 49 3.26873485e+01 1.54608264e+01 -1.45378660e+01 | 3.26873485e+01 1.54608264e+01 -1.45378660e+01 50 4.28084580e+01 -2.67643914e+01 6.88224989e+01 | 4.28084580e+01 -2.67643914e+01 6.88224989e+01 51 -5.17639265e+00 2.11805165e+01 4.20773561e+01 | -5.17639265e+00 2.11805165e+01 4.20773561e+01 52 -2.74045793e+00 -1.59583798e+01 -1.27026464e+01 | -2.74045793e+00 -1.59583798e+01 -1.27026464e+01 53 -1.01561775e+01 7.52198719e+00 -2.07496121e+01 | -1.01561775e+01 7.52198719e+00 -2.07496121e+01 54 -4.50919957e+00 -1.93120818e+01 1.36413663e+01 | -4.50919957e+00 -1.93120818e+01 1.36413663e+01 55 5.10316385e+01 -3.06546838e+01 1.78282958e+01 | 5.10316385e+01 -3.06546838e+01 1.78282958e+01 56 -2.77603452e+01 -1.46631252e+01 5.39159532e+01 | -2.77603452e+01 -1.46631252e+01 5.39159532e+01 57 -5.34540996e+01 6.84673360e+01 -1.86290241e+01 | -5.34540996e+01 6.84673360e+01 -1.86290241e+01 58 -4.66165251e+01 3.10549846e+01 5.35424941e+01 | -4.66165251e+01 3.10549846e+01 5.35424941e+01 59 1.31583705e+01 1.14168905e+01 1.06074202e+01 | 1.31583705e+01 1.14168905e+01 1.06074202e+01 60 3.74369025e+01 -4.72534124e+01 -1.66724604e+01 | 3.74369025e+01 -4.72534124e+01 -1.66724604e+01 61 2.22506062e+01 2.51504273e+01 -1.54250394e+01 | 2.22506062e+01 2.51504273e+01 -1.54250394e+01 62 -4.30310798e+00 -1.67645794e+01 6.73129381e+00 | -4.30310798e+00 -1.67645794e+01 6.73129381e+00 63 -5.12550744e+00 1.85826853e+01 5.08441797e+01 | -5.12550744e+00 1.85826853e+01 5.08441797e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FTT (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 921.9117213763677 2^p V(r_1,...,r_N) = 921.9117213763675 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 -5.45101751e+01 -2.50410144e+01 3.69115316e+01 | -5.45101751e+01 -2.50410144e+01 3.69115316e+01 1 3.44878698e+01 2.82694067e+01 2.08109485e+01 | 3.44878698e+01 2.82694067e+01 2.08109485e+01 2 -4.41389015e+01 8.96432504e+01 -1.35669925e+01 | -4.41389015e+01 8.96432504e+01 -1.35669925e+01 3 -2.62982402e+01 -1.63357895e+01 3.83344604e+01 | -2.62982402e+01 -1.63357895e+01 3.83344604e+01 4 -4.72747713e+01 -1.07674857e+01 5.74095453e+01 | -4.72747713e+01 -1.07674857e+01 5.74095453e+01 5 2.83205907e+01 2.21267815e+01 5.46211688e+00 | 2.83205907e+01 2.21267815e+01 5.46211688e+00 6 1.37345365e+01 2.18632105e+01 -1.18549624e+01 | 1.37345365e+01 2.18632105e+01 -1.18549624e+01 7 9.23662098e+00 -1.17161294e+01 2.70674977e+01 | 9.23662098e+00 -1.17161294e+01 2.70674977e+01 8 -5.10514151e+01 2.76465751e+01 1.17774233e+01 | -5.10514151e+01 2.76465751e+01 1.17774233e+01 9 -1.06533246e+01 -1.56478260e-01 -8.28503588e+00 | -1.06533246e+01 -1.56478260e-01 -8.28503588e+00 10 -6.43771745e+00 -1.60342098e+01 -1.10776594e-01 | -6.43771745e+00 -1.60342098e+01 -1.10776594e-01 11 -5.04035686e+01 -1.64367974e+01 -4.02073550e+01 | -5.04035686e+01 -1.64367974e+01 -4.02073550e+01 12 4.91854809e+00 -1.37489035e+01 1.24988801e+01 | 4.91854809e+00 -1.37489035e+01 1.24988801e+01 13 2.22539161e+01 2.54996411e+01 2.99076402e+00 | 2.22539161e+01 2.54996411e+01 2.99076402e+00 14 1.20378082e+01 -1.97842212e+01 1.37589194e+01 | 1.20378082e+01 -1.97842212e+01 1.37589194e+01 15 6.52810618e+01 -6.49766967e+01 -1.58849872e+01 | 6.52810618e+01 -6.49766967e+01 -1.58849872e+01 16 -2.49846931e+01 2.79486072e+01 1.50592383e+01 | -2.49846931e+01 2.79486072e+01 1.50592383e+01 17 3.92926339e+00 6.73609637e+00 -5.28127192e-01 | 3.92926339e+00 6.73609637e+00 -5.28127192e-01 18 9.79782268e+00 -6.16298383e+01 -7.30387294e+01 | 9.79782268e+00 -6.16298383e+01 -7.30387294e+01 19 -1.57590384e+01 5.14630421e+00 1.94492279e+00 | -1.57590384e+01 5.14630421e+00 1.94492279e+00 20 1.24308064e+01 -1.49793426e+00 1.14034725e+01 | 1.24308064e+01 -1.49793426e+00 1.14034725e+01 21 5.38613058e+00 -4.87408927e+00 -9.33733311e-02 | 5.38613058e+00 -4.87408927e+00 -9.33733311e-02 22 6.18460795e+01 -6.75252380e-01 -5.16569094e+01 | 6.18460795e+01 -6.75252380e-01 -5.16569094e+01 23 1.86162732e+01 3.58311999e+01 -2.13347119e+01 | 1.86162732e+01 3.58311999e+01 -2.13347119e+01 24 -9.01045264e+00 3.54201236e+00 -6.10604649e+00 | -9.01045264e+00 3.54201236e+00 -6.10604649e+00 25 2.85180073e+01 -2.25736198e+01 5.22761304e+01 | 2.85180073e+01 -2.25736198e+01 5.22761304e+01 26 1.14335257e+01 -5.23806146e+00 -4.05520993e+01 | 1.14335257e+01 -5.23806146e+00 -4.05520993e+01 27 -1.86899013e+01 1.27972146e+01 -3.72721790e-01 | -1.86899013e+01 1.27972146e+01 -3.72721790e-01 28 -5.06226893e+00 -4.65666948e+00 8.47947171e+00 | -5.06226893e+00 -4.65666948e+00 8.47947171e+00 29 4.70146951e+00 -1.27849803e+01 2.24484414e+01 | 4.70146951e+00 -1.27849803e+01 2.24484414e+01 30 1.87518101e+01 -2.24364857e+01 -1.86033543e+01 | 1.87518101e+01 -2.24364857e+01 -1.86033543e+01 31 -1.40767219e+00 2.43143565e+01 -3.64375816e+01 | -1.40767219e+00 2.43143565e+01 -3.64375816e+01 32 -5.45101751e+01 -2.50410144e+01 3.69115316e+01 | -5.45101751e+01 -2.50410144e+01 3.69115316e+01 33 3.44878698e+01 2.82694067e+01 2.08109485e+01 | 3.44878698e+01 2.82694067e+01 2.08109485e+01 34 -4.41389015e+01 8.96432504e+01 -1.35669925e+01 | -4.41389015e+01 8.96432504e+01 -1.35669925e+01 35 -2.62982402e+01 -1.63357895e+01 3.83344604e+01 | -2.62982402e+01 -1.63357895e+01 3.83344604e+01 36 -4.72747713e+01 -1.07674857e+01 5.74095453e+01 | -4.72747713e+01 -1.07674857e+01 5.74095453e+01 37 2.83205907e+01 2.21267815e+01 5.46211688e+00 | 2.83205907e+01 2.21267815e+01 5.46211688e+00 38 1.37345365e+01 2.18632105e+01 -1.18549624e+01 | 1.37345365e+01 2.18632105e+01 -1.18549624e+01 39 9.23662098e+00 -1.17161294e+01 2.70674977e+01 | 9.23662098e+00 -1.17161294e+01 2.70674977e+01 40 -5.10514151e+01 2.76465751e+01 1.17774233e+01 | -5.10514151e+01 2.76465751e+01 1.17774233e+01 41 -1.06533246e+01 -1.56478260e-01 -8.28503588e+00 | -1.06533246e+01 -1.56478260e-01 -8.28503588e+00 42 -6.43771745e+00 -1.60342098e+01 -1.10776594e-01 | -6.43771745e+00 -1.60342098e+01 -1.10776594e-01 43 -5.04035686e+01 -1.64367974e+01 -4.02073550e+01 | -5.04035686e+01 -1.64367974e+01 -4.02073550e+01 44 4.91854809e+00 -1.37489035e+01 1.24988801e+01 | 4.91854809e+00 -1.37489035e+01 1.24988801e+01 45 2.22539161e+01 2.54996411e+01 2.99076402e+00 | 2.22539161e+01 2.54996411e+01 2.99076402e+00 46 1.20378082e+01 -1.97842212e+01 1.37589194e+01 | 1.20378082e+01 -1.97842212e+01 1.37589194e+01 47 6.52810618e+01 -6.49766967e+01 -1.58849872e+01 | 6.52810618e+01 -6.49766967e+01 -1.58849872e+01 48 -2.49846931e+01 2.79486072e+01 1.50592383e+01 | -2.49846931e+01 2.79486072e+01 1.50592383e+01 49 3.92926339e+00 6.73609637e+00 -5.28127192e-01 | 3.92926339e+00 6.73609637e+00 -5.28127192e-01 50 9.79782268e+00 -6.16298383e+01 -7.30387294e+01 | 9.79782268e+00 -6.16298383e+01 -7.30387294e+01 51 -1.57590384e+01 5.14630421e+00 1.94492279e+00 | -1.57590384e+01 5.14630421e+00 1.94492279e+00 52 1.24308064e+01 -1.49793426e+00 1.14034725e+01 | 1.24308064e+01 -1.49793426e+00 1.14034725e+01 53 5.38613058e+00 -4.87408927e+00 -9.33733311e-02 | 5.38613058e+00 -4.87408927e+00 -9.33733311e-02 54 6.18460795e+01 -6.75252380e-01 -5.16569094e+01 | 6.18460795e+01 -6.75252380e-01 -5.16569094e+01 55 1.86162732e+01 3.58311999e+01 -2.13347119e+01 | 1.86162732e+01 3.58311999e+01 -2.13347119e+01 56 -9.01045264e+00 3.54201236e+00 -6.10604649e+00 | -9.01045264e+00 3.54201236e+00 -6.10604649e+00 57 2.85180073e+01 -2.25736198e+01 5.22761304e+01 | 2.85180073e+01 -2.25736198e+01 5.22761304e+01 58 1.14335257e+01 -5.23806146e+00 -4.05520993e+01 | 1.14335257e+01 -5.23806146e+00 -4.05520993e+01 59 -1.86899013e+01 1.27972146e+01 -3.72721790e-01 | -1.86899013e+01 1.27972146e+01 -3.72721790e-01 60 -5.06226893e+00 -4.65666948e+00 8.47947171e+00 | -5.06226893e+00 -4.65666948e+00 8.47947171e+00 61 4.70146951e+00 -1.27849803e+01 2.24484414e+01 | 4.70146951e+00 -1.27849803e+01 2.24484414e+01 62 1.87518101e+01 -2.24364857e+01 -1.86033543e+01 | 1.87518101e+01 -2.24364857e+01 -1.86033543e+01 63 -1.40767219e+00 2.43143565e+01 -3.64375816e+01 | -1.40767219e+00 2.43143565e+01 -3.64375816e+01 64 -5.45101751e+01 -2.50410144e+01 3.69115316e+01 | -5.45101751e+01 -2.50410144e+01 3.69115316e+01 65 3.44878698e+01 2.82694067e+01 2.08109485e+01 | 3.44878698e+01 2.82694067e+01 2.08109485e+01 66 -4.41389015e+01 8.96432504e+01 -1.35669925e+01 | -4.41389015e+01 8.96432504e+01 -1.35669925e+01 67 -2.62982402e+01 -1.63357895e+01 3.83344604e+01 | -2.62982402e+01 -1.63357895e+01 3.83344604e+01 68 -4.72747713e+01 -1.07674857e+01 5.74095453e+01 | -4.72747713e+01 -1.07674857e+01 5.74095453e+01 69 2.83205907e+01 2.21267815e+01 5.46211688e+00 | 2.83205907e+01 2.21267815e+01 5.46211688e+00 70 1.37345365e+01 2.18632105e+01 -1.18549624e+01 | 1.37345365e+01 2.18632105e+01 -1.18549624e+01 71 9.23662098e+00 -1.17161294e+01 2.70674977e+01 | 9.23662098e+00 -1.17161294e+01 2.70674977e+01 72 -5.10514151e+01 2.76465751e+01 1.17774233e+01 | -5.10514151e+01 2.76465751e+01 1.17774233e+01 73 -1.06533246e+01 -1.56478260e-01 -8.28503588e+00 | -1.06533246e+01 -1.56478260e-01 -8.28503588e+00 74 -6.43771745e+00 -1.60342098e+01 -1.10776594e-01 | -6.43771745e+00 -1.60342098e+01 -1.10776594e-01 75 -5.04035686e+01 -1.64367974e+01 -4.02073550e+01 | -5.04035686e+01 -1.64367974e+01 -4.02073550e+01 76 4.91854809e+00 -1.37489035e+01 1.24988801e+01 | 4.91854809e+00 -1.37489035e+01 1.24988801e+01 77 2.22539161e+01 2.54996411e+01 2.99076402e+00 | 2.22539161e+01 2.54996411e+01 2.99076402e+00 78 1.20378082e+01 -1.97842212e+01 1.37589194e+01 | 1.20378082e+01 -1.97842212e+01 1.37589194e+01 79 6.52810618e+01 -6.49766967e+01 -1.58849872e+01 | 6.52810618e+01 -6.49766967e+01 -1.58849872e+01 80 -2.49846931e+01 2.79486072e+01 1.50592383e+01 | -2.49846931e+01 2.79486072e+01 1.50592383e+01 81 3.92926339e+00 6.73609637e+00 -5.28127192e-01 | 3.92926339e+00 6.73609637e+00 -5.28127192e-01 82 9.79782268e+00 -6.16298383e+01 -7.30387294e+01 | 9.79782268e+00 -6.16298383e+01 -7.30387294e+01 83 -1.57590384e+01 5.14630421e+00 1.94492279e+00 | -1.57590384e+01 5.14630421e+00 1.94492279e+00 84 1.24308064e+01 -1.49793426e+00 1.14034725e+01 | 1.24308064e+01 -1.49793426e+00 1.14034725e+01 85 5.38613058e+00 -4.87408927e+00 -9.33733311e-02 | 5.38613058e+00 -4.87408927e+00 -9.33733311e-02 86 6.18460795e+01 -6.75252380e-01 -5.16569094e+01 | 6.18460795e+01 -6.75252380e-01 -5.16569094e+01 87 1.86162732e+01 3.58311999e+01 -2.13347119e+01 | 1.86162732e+01 3.58311999e+01 -2.13347119e+01 88 -9.01045264e+00 3.54201236e+00 -6.10604649e+00 | -9.01045264e+00 3.54201236e+00 -6.10604649e+00 89 2.85180073e+01 -2.25736198e+01 5.22761304e+01 | 2.85180073e+01 -2.25736198e+01 5.22761304e+01 90 1.14335257e+01 -5.23806146e+00 -4.05520993e+01 | 1.14335257e+01 -5.23806146e+00 -4.05520993e+01 91 -1.86899013e+01 1.27972146e+01 -3.72721790e-01 | -1.86899013e+01 1.27972146e+01 -3.72721790e-01 92 -5.06226893e+00 -4.65666948e+00 8.47947171e+00 | -5.06226893e+00 -4.65666948e+00 8.47947171e+00 93 4.70146951e+00 -1.27849803e+01 2.24484414e+01 | 4.70146951e+00 -1.27849803e+01 2.24484414e+01 94 1.87518101e+01 -2.24364857e+01 -1.86033543e+01 | 1.87518101e+01 -2.24364857e+01 -1.86033543e+01 95 -1.40767219e+00 2.43143565e+01 -3.64375816e+01 | -1.40767219e+00 2.43143565e+01 -3.64375816e+01 96 -5.45101751e+01 -2.50410144e+01 3.69115316e+01 | -5.45101751e+01 -2.50410144e+01 3.69115316e+01 97 3.44878698e+01 2.82694067e+01 2.08109485e+01 | 3.44878698e+01 2.82694067e+01 2.08109485e+01 98 -4.41389015e+01 8.96432504e+01 -1.35669925e+01 | -4.41389015e+01 8.96432504e+01 -1.35669925e+01 99 -2.62982402e+01 -1.63357895e+01 3.83344604e+01 | -2.62982402e+01 -1.63357895e+01 3.83344604e+01 100 -4.72747713e+01 -1.07674857e+01 5.74095453e+01 | -4.72747713e+01 -1.07674857e+01 5.74095453e+01 101 2.83205907e+01 2.21267815e+01 5.46211688e+00 | 2.83205907e+01 2.21267815e+01 5.46211688e+00 102 1.37345365e+01 2.18632105e+01 -1.18549624e+01 | 1.37345365e+01 2.18632105e+01 -1.18549624e+01 103 9.23662098e+00 -1.17161294e+01 2.70674977e+01 | 9.23662098e+00 -1.17161294e+01 2.70674977e+01 104 -5.10514151e+01 2.76465751e+01 1.17774233e+01 | -5.10514151e+01 2.76465751e+01 1.17774233e+01 105 -1.06533246e+01 -1.56478260e-01 -8.28503588e+00 | -1.06533246e+01 -1.56478260e-01 -8.28503588e+00 106 -6.43771745e+00 -1.60342098e+01 -1.10776594e-01 | -6.43771745e+00 -1.60342098e+01 -1.10776594e-01 107 -5.04035686e+01 -1.64367974e+01 -4.02073550e+01 | -5.04035686e+01 -1.64367974e+01 -4.02073550e+01 108 4.91854809e+00 -1.37489035e+01 1.24988801e+01 | 4.91854809e+00 -1.37489035e+01 1.24988801e+01 109 2.22539161e+01 2.54996411e+01 2.99076402e+00 | 2.22539161e+01 2.54996411e+01 2.99076402e+00 110 1.20378082e+01 -1.97842212e+01 1.37589194e+01 | 1.20378082e+01 -1.97842212e+01 1.37589194e+01 111 6.52810618e+01 -6.49766967e+01 -1.58849872e+01 | 6.52810618e+01 -6.49766967e+01 -1.58849872e+01 112 -2.49846931e+01 2.79486072e+01 1.50592383e+01 | -2.49846931e+01 2.79486072e+01 1.50592383e+01 113 3.92926339e+00 6.73609637e+00 -5.28127192e-01 | 3.92926339e+00 6.73609637e+00 -5.28127192e-01 114 9.79782268e+00 -6.16298383e+01 -7.30387294e+01 | 9.79782268e+00 -6.16298383e+01 -7.30387294e+01 115 -1.57590384e+01 5.14630421e+00 1.94492279e+00 | -1.57590384e+01 5.14630421e+00 1.94492279e+00 116 1.24308064e+01 -1.49793426e+00 1.14034725e+01 | 1.24308064e+01 -1.49793426e+00 1.14034725e+01 117 5.38613058e+00 -4.87408927e+00 -9.33733311e-02 | 5.38613058e+00 -4.87408927e+00 -9.33733311e-02 118 6.18460795e+01 -6.75252380e-01 -5.16569094e+01 | 6.18460795e+01 -6.75252380e-01 -5.16569094e+01 119 1.86162732e+01 3.58311999e+01 -2.13347119e+01 | 1.86162732e+01 3.58311999e+01 -2.13347119e+01 120 -9.01045264e+00 3.54201236e+00 -6.10604649e+00 | -9.01045264e+00 3.54201236e+00 -6.10604649e+00 121 2.85180073e+01 -2.25736198e+01 5.22761304e+01 | 2.85180073e+01 -2.25736198e+01 5.22761304e+01 122 1.14335257e+01 -5.23806146e+00 -4.05520993e+01 | 1.14335257e+01 -5.23806146e+00 -4.05520993e+01 123 -1.86899013e+01 1.27972146e+01 -3.72721790e-01 | -1.86899013e+01 1.27972146e+01 -3.72721790e-01 124 -5.06226893e+00 -4.65666948e+00 8.47947171e+00 | -5.06226893e+00 -4.65666948e+00 8.47947171e+00 125 4.70146951e+00 -1.27849803e+01 2.24484414e+01 | 4.70146951e+00 -1.27849803e+01 2.24484414e+01 126 1.87518101e+01 -2.24364857e+01 -1.86033543e+01 | 1.87518101e+01 -2.24364857e+01 -1.86033543e+01 127 -1.40767219e+00 2.43143565e+01 -3.64375816e+01 | -1.40767219e+00 2.43143565e+01 -3.64375816e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FTF (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 463.34740904548335 2^p V(r_1,...,r_N) = 463.3474090454827 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 -1.61145175e+01 -7.01583283e-01 -1.99536660e+01 | -1.61145175e+01 -7.01583283e-01 -1.99536660e+01 1 -2.01607779e+01 -3.47563980e+01 -5.34506954e+01 | -2.01607779e+01 -3.47563980e+01 -5.34506954e+01 2 1.91556777e+01 -1.29475765e+01 5.24461179e+00 | 1.91556777e+01 -1.29475765e+01 5.24461179e+00 3 -3.91083947e+01 -2.70446415e+01 -1.30707159e+01 | -3.91083947e+01 -2.70446415e+01 -1.30707159e+01 4 -9.94934864e-01 1.24629439e+01 -1.09412119e+01 | -9.94934864e-01 1.24629439e+01 -1.09412119e+01 5 6.54747527e+00 -6.35819738e+00 -7.46294358e+00 | 6.54747527e+00 -6.35819738e+00 -7.46294358e+00 6 2.01644125e+01 -7.27041102e+00 -1.22611636e+01 | 2.01644125e+01 -7.27041102e+00 -1.22611636e+01 7 7.57063991e+01 -5.12416439e+01 -1.84749754e+01 | 7.57063991e+01 -5.12416439e+01 -1.84749754e+01 8 -1.26407023e+01 -2.29599937e+01 -4.48486577e+01 | -1.26407023e+01 -2.29599937e+01 -4.48486577e+01 9 -1.49580675e+01 1.32640765e+01 -2.76890997e+01 | -1.49580675e+01 1.32640765e+01 -2.76890997e+01 10 -8.77936646e+01 6.11213189e+01 -3.51534734e+01 | -8.77936646e+01 6.11213189e+01 -3.51534734e+01 11 -1.54956955e+01 2.72076883e+01 3.18395738e+01 | -1.54956955e+01 2.72076883e+01 3.18395738e+01 12 -2.38683514e+01 -1.88596899e+01 -7.34774821e+01 | -2.38683514e+01 -1.88596899e+01 -7.34774821e+01 13 6.30146274e+01 3.89950655e+01 -4.56519227e+01 | 6.30146274e+01 3.89950655e+01 -4.56519227e+01 14 6.85825502e+01 -1.18276796e+01 5.03564883e+01 | 6.85825502e+01 -1.18276796e+01 5.03564883e+01 15 -6.95916051e+00 1.32588425e+01 2.62160716e+01 | -6.95916051e+00 1.32588425e+01 2.62160716e+01 16 -5.20098690e+01 3.64978007e+01 -4.01379580e+01 | -5.20098690e+01 3.64978007e+01 -4.01379580e+01 17 -3.19650086e+01 -1.13202529e+01 3.88187002e+01 | -3.19650086e+01 -1.13202529e+01 3.88187002e+01 18 2.75576675e+01 1.24024847e+01 3.56786187e+01 | 2.75576675e+01 1.24024847e+01 3.56786187e+01 19 -9.21287903e+00 -1.03333269e+01 6.40020469e+00 | -9.21287903e+00 -1.03333269e+01 6.40020469e+00 20 4.31088851e+00 -1.99056740e+01 3.33828777e+01 | 4.31088851e+00 -1.99056740e+01 3.33828777e+01 21 9.01991659e+00 1.74236258e+01 -8.99858128e+00 | 9.01991659e+00 1.74236258e+01 -8.99858128e+00 22 8.37756058e+00 -6.13784545e+00 1.65245600e+01 | 8.37756058e+00 -6.13784545e+00 1.65245600e+01 23 -2.96029758e+00 -6.29300558e+00 3.56596617e+00 | -2.96029758e+00 -6.29300558e+00 3.56596617e+00 24 -1.01517414e+01 1.83757699e+01 2.22791092e+01 | -1.01517414e+01 1.83757699e+01 2.22791092e+01 25 -1.72792483e+01 1.89974449e+01 9.64717930e+00 | -1.72792483e+01 1.89974449e+01 9.64717930e+00 26 9.18102760e+00 -7.54620459e+00 1.75380757e+01 | 9.18102760e+00 -7.54620459e+00 1.75380757e+01 27 -2.75228896e+01 -1.78556191e+01 3.50450543e+01 | -2.75228896e+01 -1.78556191e+01 3.50450543e+01 28 7.05933388e+01 -4.60708987e+00 6.36167121e+01 | 7.05933388e+01 -4.60708987e+00 6.36167121e+01 29 9.44970631e+00 4.58057022e+00 8.33034162e-01 | 9.44970631e+00 4.58057022e+00 8.33034162e-01 30 5.80129319e+00 5.96731165e+00 6.93537624e+00 | 5.80129319e+00 5.96731165e+00 6.93537624e+00 31 -8.26634085e+00 -2.58811019e+00 7.65033272e+00 | -8.26634085e+00 -2.58811019e+00 7.65033272e+00 32 -1.61145175e+01 -7.01583283e-01 -1.99536660e+01 | -1.61145175e+01 -7.01583283e-01 -1.99536660e+01 33 -2.01607779e+01 -3.47563980e+01 -5.34506954e+01 | -2.01607779e+01 -3.47563980e+01 -5.34506954e+01 34 1.91556777e+01 -1.29475765e+01 5.24461179e+00 | 1.91556777e+01 -1.29475765e+01 5.24461179e+00 35 -3.91083947e+01 -2.70446415e+01 -1.30707159e+01 | -3.91083947e+01 -2.70446415e+01 -1.30707159e+01 36 -9.94934864e-01 1.24629439e+01 -1.09412119e+01 | -9.94934864e-01 1.24629439e+01 -1.09412119e+01 37 6.54747527e+00 -6.35819738e+00 -7.46294358e+00 | 6.54747527e+00 -6.35819738e+00 -7.46294358e+00 38 2.01644125e+01 -7.27041102e+00 -1.22611636e+01 | 2.01644125e+01 -7.27041102e+00 -1.22611636e+01 39 7.57063991e+01 -5.12416439e+01 -1.84749754e+01 | 7.57063991e+01 -5.12416439e+01 -1.84749754e+01 40 -1.26407023e+01 -2.29599937e+01 -4.48486577e+01 | -1.26407023e+01 -2.29599937e+01 -4.48486577e+01 41 -1.49580675e+01 1.32640765e+01 -2.76890997e+01 | -1.49580675e+01 1.32640765e+01 -2.76890997e+01 42 -8.77936646e+01 6.11213189e+01 -3.51534734e+01 | -8.77936646e+01 6.11213189e+01 -3.51534734e+01 43 -1.54956955e+01 2.72076883e+01 3.18395738e+01 | -1.54956955e+01 2.72076883e+01 3.18395738e+01 44 -2.38683514e+01 -1.88596899e+01 -7.34774821e+01 | -2.38683514e+01 -1.88596899e+01 -7.34774821e+01 45 6.30146274e+01 3.89950655e+01 -4.56519227e+01 | 6.30146274e+01 3.89950655e+01 -4.56519227e+01 46 6.85825502e+01 -1.18276796e+01 5.03564883e+01 | 6.85825502e+01 -1.18276796e+01 5.03564883e+01 47 -6.95916051e+00 1.32588425e+01 2.62160716e+01 | -6.95916051e+00 1.32588425e+01 2.62160716e+01 48 -5.20098690e+01 3.64978007e+01 -4.01379580e+01 | -5.20098690e+01 3.64978007e+01 -4.01379580e+01 49 -3.19650086e+01 -1.13202529e+01 3.88187002e+01 | -3.19650086e+01 -1.13202529e+01 3.88187002e+01 50 2.75576675e+01 1.24024847e+01 3.56786187e+01 | 2.75576675e+01 1.24024847e+01 3.56786187e+01 51 -9.21287903e+00 -1.03333269e+01 6.40020469e+00 | -9.21287903e+00 -1.03333269e+01 6.40020469e+00 52 4.31088851e+00 -1.99056740e+01 3.33828777e+01 | 4.31088851e+00 -1.99056740e+01 3.33828777e+01 53 9.01991659e+00 1.74236258e+01 -8.99858128e+00 | 9.01991659e+00 1.74236258e+01 -8.99858128e+00 54 8.37756058e+00 -6.13784545e+00 1.65245600e+01 | 8.37756058e+00 -6.13784545e+00 1.65245600e+01 55 -2.96029758e+00 -6.29300558e+00 3.56596617e+00 | -2.96029758e+00 -6.29300558e+00 3.56596617e+00 56 -1.01517414e+01 1.83757699e+01 2.22791092e+01 | -1.01517414e+01 1.83757699e+01 2.22791092e+01 57 -1.72792483e+01 1.89974449e+01 9.64717930e+00 | -1.72792483e+01 1.89974449e+01 9.64717930e+00 58 9.18102760e+00 -7.54620459e+00 1.75380757e+01 | 9.18102760e+00 -7.54620459e+00 1.75380757e+01 59 -2.75228896e+01 -1.78556191e+01 3.50450543e+01 | -2.75228896e+01 -1.78556191e+01 3.50450543e+01 60 7.05933388e+01 -4.60708987e+00 6.36167121e+01 | 7.05933388e+01 -4.60708987e+00 6.36167121e+01 61 9.44970631e+00 4.58057022e+00 8.33034162e-01 | 9.44970631e+00 4.58057022e+00 8.33034162e-01 62 5.80129319e+00 5.96731165e+00 6.93537624e+00 | 5.80129319e+00 5.96731165e+00 6.93537624e+00 63 -8.26634085e+00 -2.58811019e+00 7.65033272e+00 | -8.26634085e+00 -2.58811019e+00 7.65033272e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FFT (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 359.5247232049372 2^p V(r_1,...,r_N) = 359.5247232049367 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 -1.47173037e+01 -7.87168910e+00 -1.73712146e+01 | -1.47173037e+01 -7.87168910e+00 -1.73712146e+01 1 -4.97407501e+01 -4.02088861e+01 3.20923472e+00 | -4.97407501e+01 -4.02088861e+01 3.20923472e+00 2 2.07121068e+01 -1.19494254e+01 1.31158978e+01 | 2.07121068e+01 -1.19494254e+01 1.31158978e+01 3 -1.18825364e+01 1.96812872e+01 -6.24196033e+00 | -1.18825364e+01 1.96812872e+01 -6.24196033e+00 4 -2.95101881e+01 -1.33595544e+01 3.88021186e+01 | -2.95101881e+01 -1.33595544e+01 3.88021186e+01 5 1.46973133e+01 -3.30234101e+00 -1.32416459e+01 | 1.46973133e+01 -3.30234101e+00 -1.32416459e+01 6 9.01575852e+00 -1.56032587e+01 -3.88171873e-01 | 9.01575852e+00 -1.56032587e+01 -3.88171873e-01 7 -2.23467061e+01 -2.69040603e+01 1.65310386e+01 | -2.23467061e+01 -2.69040603e+01 1.65310386e+01 8 -2.48347850e+01 2.60626483e-01 1.65934689e+01 | -2.48347850e+01 2.60626483e-01 1.65934689e+01 9 -2.27882302e+01 1.99827744e+01 6.66670408e+00 | -2.27882302e+01 1.99827744e+01 6.66670408e+00 10 -7.81297276e+00 -8.19892339e+00 1.29555775e+01 | -7.81297276e+00 -8.19892339e+00 1.29555775e+01 11 -3.49605565e+01 2.48661763e+01 -1.25532573e+01 | -3.49605565e+01 2.48661763e+01 -1.25532573e+01 12 4.68180232e+01 4.41731549e+01 -2.99953451e+01 | 4.68180232e+01 4.41731549e+01 -2.99953451e+01 13 1.56571443e+01 3.61513387e+01 5.64895018e+01 | 1.56571443e+01 3.61513387e+01 5.64895018e+01 14 2.18712590e+01 4.57293715e+01 -4.17940988e+01 | 2.18712590e+01 4.57293715e+01 -4.17940988e+01 15 2.31728808e+01 2.71855743e+00 1.44134734e+01 | 2.31728808e+01 2.71855743e+00 1.44134734e+01 16 -9.23486953e+00 -1.92210730e+01 5.61224992e+00 | -9.23486953e+00 -1.92210730e+01 5.61224992e+00 17 3.02111465e+01 -8.88154604e+00 -4.86992526e+01 | 3.02111465e+01 -8.88154604e+00 -4.86992526e+01 18 -1.60431824e+01 -3.57063668e+01 1.15386737e+01 | -1.60431824e+01 -3.57063668e+01 1.15386737e+01 19 -5.29699736e+01 -1.76677629e+01 2.11146658e+01 | -5.29699736e+01 -1.76677629e+01 2.11146658e+01 20 5.42509191e+00 -5.94133678e+00 -1.22291533e+01 | 5.42509191e+00 -5.94133678e+00 -1.22291533e+01 21 2.26870697e+01 -4.16482664e+01 5.22134607e+01 | 2.26870697e+01 -4.16482664e+01 5.22134607e+01 22 4.56179647e+01 -4.68372102e+00 -3.24691058e+01 | 4.56179647e+01 -4.68372102e+00 -3.24691058e+01 23 1.75189459e+01 1.41171228e+01 -1.52704146e+00 | 1.75189459e+01 1.41171228e+01 -1.52704146e+00 24 -6.05624839e+01 -1.91700016e+01 -5.74934451e+00 | -6.05624839e+01 -1.91700016e+01 -5.74934451e+00 25 5.02541456e+01 3.66262640e+01 1.11437018e+01 | 5.02541456e+01 3.66262640e+01 1.11437018e+01 26 2.25726067e+01 1.37611368e+01 1.26456633e+01 | 2.25726067e+01 1.37611368e+01 1.26456633e+01 27 -6.48943715e+00 8.03187850e+00 -8.85430016e-01 | -6.48943715e+00 8.03187850e+00 -8.85430016e-01 28 -2.58523657e+01 7.07403703e+00 1.70650977e+01 | -2.58523657e+01 7.07403703e+00 1.70650977e+01 29 9.01718149e+00 1.87218289e+01 -1.25739436e+00 | 9.01718149e+00 1.87218289e+01 -1.25739436e+00 30 1.80539923e+01 -4.15490292e+01 -4.33831698e+01 | 1.80539923e+01 -4.15490292e+01 -4.33831698e+01 31 1.64437105e+01 2.99716872e+01 -4.23249425e+01 | 1.64437105e+01 2.99716872e+01 -4.23249425e+01 32 -1.47173037e+01 -7.87168910e+00 -1.73712146e+01 | -1.47173037e+01 -7.87168910e+00 -1.73712146e+01 33 -4.97407501e+01 -4.02088861e+01 3.20923472e+00 | -4.97407501e+01 -4.02088861e+01 3.20923472e+00 34 2.07121068e+01 -1.19494254e+01 1.31158978e+01 | 2.07121068e+01 -1.19494254e+01 1.31158978e+01 35 -1.18825364e+01 1.96812872e+01 -6.24196033e+00 | -1.18825364e+01 1.96812872e+01 -6.24196033e+00 36 -2.95101881e+01 -1.33595544e+01 3.88021186e+01 | -2.95101881e+01 -1.33595544e+01 3.88021186e+01 37 1.46973133e+01 -3.30234101e+00 -1.32416459e+01 | 1.46973133e+01 -3.30234101e+00 -1.32416459e+01 38 9.01575852e+00 -1.56032587e+01 -3.88171873e-01 | 9.01575852e+00 -1.56032587e+01 -3.88171873e-01 39 -2.23467061e+01 -2.69040603e+01 1.65310386e+01 | -2.23467061e+01 -2.69040603e+01 1.65310386e+01 40 -2.48347850e+01 2.60626483e-01 1.65934689e+01 | -2.48347850e+01 2.60626483e-01 1.65934689e+01 41 -2.27882302e+01 1.99827744e+01 6.66670408e+00 | -2.27882302e+01 1.99827744e+01 6.66670408e+00 42 -7.81297276e+00 -8.19892339e+00 1.29555775e+01 | -7.81297276e+00 -8.19892339e+00 1.29555775e+01 43 -3.49605565e+01 2.48661763e+01 -1.25532573e+01 | -3.49605565e+01 2.48661763e+01 -1.25532573e+01 44 4.68180232e+01 4.41731549e+01 -2.99953451e+01 | 4.68180232e+01 4.41731549e+01 -2.99953451e+01 45 1.56571443e+01 3.61513387e+01 5.64895018e+01 | 1.56571443e+01 3.61513387e+01 5.64895018e+01 46 2.18712590e+01 4.57293715e+01 -4.17940988e+01 | 2.18712590e+01 4.57293715e+01 -4.17940988e+01 47 2.31728808e+01 2.71855743e+00 1.44134734e+01 | 2.31728808e+01 2.71855743e+00 1.44134734e+01 48 -9.23486953e+00 -1.92210730e+01 5.61224992e+00 | -9.23486953e+00 -1.92210730e+01 5.61224992e+00 49 3.02111465e+01 -8.88154604e+00 -4.86992526e+01 | 3.02111465e+01 -8.88154604e+00 -4.86992526e+01 50 -1.60431824e+01 -3.57063668e+01 1.15386737e+01 | -1.60431824e+01 -3.57063668e+01 1.15386737e+01 51 -5.29699736e+01 -1.76677629e+01 2.11146658e+01 | -5.29699736e+01 -1.76677629e+01 2.11146658e+01 52 5.42509191e+00 -5.94133678e+00 -1.22291533e+01 | 5.42509191e+00 -5.94133678e+00 -1.22291533e+01 53 2.26870697e+01 -4.16482664e+01 5.22134607e+01 | 2.26870697e+01 -4.16482664e+01 5.22134607e+01 54 4.56179647e+01 -4.68372102e+00 -3.24691058e+01 | 4.56179647e+01 -4.68372102e+00 -3.24691058e+01 55 1.75189459e+01 1.41171228e+01 -1.52704146e+00 | 1.75189459e+01 1.41171228e+01 -1.52704146e+00 56 -6.05624839e+01 -1.91700016e+01 -5.74934451e+00 | -6.05624839e+01 -1.91700016e+01 -5.74934451e+00 57 5.02541456e+01 3.66262640e+01 1.11437018e+01 | 5.02541456e+01 3.66262640e+01 1.11437018e+01 58 2.25726067e+01 1.37611368e+01 1.26456633e+01 | 2.25726067e+01 1.37611368e+01 1.26456633e+01 59 -6.48943715e+00 8.03187850e+00 -8.85430016e-01 | -6.48943715e+00 8.03187850e+00 -8.85430016e-01 60 -2.58523657e+01 7.07403703e+00 1.70650977e+01 | -2.58523657e+01 7.07403703e+00 1.70650977e+01 61 9.01718149e+00 1.87218289e+01 -1.25739436e+00 | 9.01718149e+00 1.87218289e+01 -1.25739436e+00 62 1.80539923e+01 -4.15490292e+01 -4.33831698e+01 | 1.80539923e+01 -4.15490292e+01 -4.33831698e+01 63 1.64437105e+01 2.99716872e+01 -4.23249425e+01 | 1.64437105e+01 2.99716872e+01 -4.23249425e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-30 10:14:57) ===