Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-07-11 07:42:24) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = 364.21142809821526 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) = 146.15481858135047 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) = 136.76654562893657 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) = 101.38073857879996 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) = 141.422404062365 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) = 138.02952092582547 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) = 42.740843738759196 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) = 15.988549293010696 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) = 19.838360473710853 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) = 4.8906460953765345 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) = 12.848936277101023 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) = 4.931225463465684 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) = 993.8234336847255 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) = 244.0004090684111 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) = 218.7923855751485 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) = 47.88099981543327 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) = 303.3409546693138 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) = 293.48635032891275 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) = 26.002417460017867 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) = 22.891480305818614 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) = 23.106868740465238 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) = -4.431594472872563 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) = -9.61478926698139 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) = -2.1207687479130364 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) = -3.955179075030136 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) = -5.770532773637921 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) = 12.345706344851235 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) = -5.3509323753895845 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) = 13.20263635657611 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) = -12.937472393795261 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) = 424.4944191363832 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) = 231.59208987468173 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) = 278.242068119539 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) = 149.613513519656 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) = 189.98557344131459 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) = 37.15485947590467 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) = 595.1704238381589 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) = 266.8642846214102 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) = 290.6549041858917 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) = 146.99921867446713 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) = 1820.7636227567218 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 -2.34994633e+01 | -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 86 -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 | -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 87 4.52963506e+01 -1.48781487e+01 2.24817145e+01 | 4.52963506e+01 -1.48781487e+01 2.24817145e+01 88 -3.62515227e+01 7.32540235e+00 -2.35640255e+01 | -3.62515227e+01 7.32540235e+00 -2.35640255e+01 89 3.84009505e+01 7.64824434e+00 -2.31239510e+01 | 3.84009505e+01 7.64824434e+00 -2.31239510e+01 90 -1.80628340e+01 1.03106576e+01 4.69603230e+01 | -1.80628340e+01 1.03106576e+01 4.69603230e+01 91 -3.35439196e+00 9.54277781e-01 1.44206816e+01 | -3.35439196e+00 9.54277781e-01 1.44206816e+01 92 9.54839757e+00 1.08338149e+01 -2.15118116e+01 | 9.54839757e+00 1.08338149e+01 -2.15118116e+01 93 -3.56504880e+00 3.79618141e+00 -9.86698882e+00 | -3.56504880e+00 3.79618141e+00 -9.86698882e+00 94 -4.13709549e+00 3.89027907e+01 3.44122081e+01 | -4.13709549e+00 3.89027907e+01 3.44122081e+01 95 1.18641046e+01 4.61939799e+00 -5.93086357e+00 | 1.18641046e+01 4.61939799e+00 -5.93086357e+00 96 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 | 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 97 -5.43069614e+00 -5.03089753e+00 4.93204757e+00 | -5.43069614e+00 -5.03089753e+00 4.93204757e+00 98 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 | 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 99 3.36586204e+01 1.33341311e+01 4.80331399e+01 | 3.36586204e+01 1.33341311e+01 4.80331399e+01 100 -1.65893585e+01 8.12416491e+00 -1.73727064e+01 | -1.65893585e+01 8.12416491e+00 -1.73727064e+01 101 -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 | -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 102 1.23432227e+01 -1.45543312e+01 1.70073769e+01 | 1.23432227e+01 -1.45543312e+01 1.70073769e+01 103 -1.43607670e+01 4.86422477e+00 -1.90334448e+01 | -1.43607670e+01 4.86422477e+00 -1.90334448e+01 104 5.34744250e+01 1.83037657e+01 -4.99939684e+01 | 5.34744250e+01 1.83037657e+01 -4.99939684e+01 105 -1.86595914e+01 4.81271087e+01 -2.80394180e+01 | -1.86595914e+01 4.81271087e+01 -2.80394180e+01 106 1.25963366e+01 -5.26264038e+01 2.42189670e+01 | 1.25963366e+01 -5.26264038e+01 2.42189670e+01 107 -2.06115339e+01 2.34289843e+01 -5.01584516e-01 | -2.06115339e+01 2.34289843e+01 -5.01584516e-01 108 1.91421575e+01 -1.53878923e+01 6.97767097e+00 | 1.91421575e+01 -1.53878923e+01 6.97767097e+00 109 6.40490678e-01 1.39175121e+01 -7.83796705e+00 | 6.40490678e-01 1.39175121e+01 -7.83796705e+00 110 -3.76883920e+01 2.97354422e+01 7.48804487e+01 | -3.76883920e+01 2.97354422e+01 7.48804487e+01 111 1.43218417e+01 -1.05759811e-01 2.00108065e+01 | 1.43218417e+01 -1.05759811e-01 2.00108065e+01 112 -3.65896595e+01 2.02423276e+01 1.62959369e+01 | -3.65896595e+01 2.02423276e+01 1.62959369e+01 113 -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 | -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 114 -2.66627343e+01 -1.32768489e+01 2.84127613e+01 | -2.66627343e+01 -1.32768489e+01 2.84127613e+01 115 9.96951224e+00 -4.53729869e+00 4.46456401e+00 | 9.96951224e+00 -4.53729869e+00 4.46456401e+00 116 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 | 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 117 -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 | -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 118 -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 | -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 119 4.52963506e+01 -1.48781487e+01 2.24817145e+01 | 4.52963506e+01 -1.48781487e+01 2.24817145e+01 120 -3.62515227e+01 7.32540235e+00 -2.35640255e+01 | -3.62515227e+01 7.32540235e+00 -2.35640255e+01 121 3.84009505e+01 7.64824434e+00 -2.31239510e+01 | 3.84009505e+01 7.64824434e+00 -2.31239510e+01 122 -1.80628340e+01 1.03106576e+01 4.69603230e+01 | -1.80628340e+01 1.03106576e+01 4.69603230e+01 123 -3.35439196e+00 9.54277781e-01 1.44206816e+01 | -3.35439196e+00 9.54277781e-01 1.44206816e+01 124 9.54839757e+00 1.08338149e+01 -2.15118116e+01 | 9.54839757e+00 1.08338149e+01 -2.15118116e+01 125 -3.56504880e+00 3.79618141e+00 -9.86698882e+00 | -3.56504880e+00 3.79618141e+00 -9.86698882e+00 126 -4.13709549e+00 3.89027907e+01 3.44122081e+01 | -4.13709549e+00 3.89027907e+01 3.44122081e+01 127 1.18641046e+01 4.61939799e+00 -5.93086357e+00 | 1.18641046e+01 4.61939799e+00 -5.93086357e+00 128 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 | 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 129 -5.43069614e+00 -5.03089753e+00 4.93204757e+00 | -5.43069614e+00 -5.03089753e+00 4.93204757e+00 130 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 | 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 131 3.36586204e+01 1.33341311e+01 4.80331399e+01 | 3.36586204e+01 1.33341311e+01 4.80331399e+01 132 -1.65893585e+01 8.12416491e+00 -1.73727064e+01 | -1.65893585e+01 8.12416491e+00 -1.73727064e+01 133 -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 | -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 134 1.23432227e+01 -1.45543312e+01 1.70073769e+01 | 1.23432227e+01 -1.45543312e+01 1.70073769e+01 135 -1.43607670e+01 4.86422477e+00 -1.90334448e+01 | -1.43607670e+01 4.86422477e+00 -1.90334448e+01 136 5.34744250e+01 1.83037657e+01 -4.99939684e+01 | 5.34744250e+01 1.83037657e+01 -4.99939684e+01 137 -1.86595914e+01 4.81271087e+01 -2.80394180e+01 | -1.86595914e+01 4.81271087e+01 -2.80394180e+01 138 1.25963366e+01 -5.26264038e+01 2.42189670e+01 | 1.25963366e+01 -5.26264038e+01 2.42189670e+01 139 -2.06115339e+01 2.34289843e+01 -5.01584516e-01 | -2.06115339e+01 2.34289843e+01 -5.01584516e-01 140 1.91421575e+01 -1.53878923e+01 6.97767097e+00 | 1.91421575e+01 -1.53878923e+01 6.97767097e+00 141 6.40490678e-01 1.39175121e+01 -7.83796705e+00 | 6.40490678e-01 1.39175121e+01 -7.83796705e+00 142 -3.76883920e+01 2.97354422e+01 7.48804487e+01 | -3.76883920e+01 2.97354422e+01 7.48804487e+01 143 1.43218417e+01 -1.05759811e-01 2.00108065e+01 | 1.43218417e+01 -1.05759811e-01 2.00108065e+01 144 -3.65896595e+01 2.02423276e+01 1.62959369e+01 | -3.65896595e+01 2.02423276e+01 1.62959369e+01 145 -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 | -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 146 -2.66627343e+01 -1.32768489e+01 2.84127613e+01 | -2.66627343e+01 -1.32768489e+01 2.84127613e+01 147 9.96951224e+00 -4.53729869e+00 4.46456401e+00 | 9.96951224e+00 -4.53729869e+00 4.46456401e+00 148 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 | 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 149 -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 | -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 150 -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 | -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 151 4.52963506e+01 -1.48781487e+01 2.24817145e+01 | 4.52963506e+01 -1.48781487e+01 2.24817145e+01 152 -3.62515227e+01 7.32540235e+00 -2.35640255e+01 | -3.62515227e+01 7.32540235e+00 -2.35640255e+01 153 3.84009505e+01 7.64824434e+00 -2.31239510e+01 | 3.84009505e+01 7.64824434e+00 -2.31239510e+01 154 -1.80628340e+01 1.03106576e+01 4.69603230e+01 | -1.80628340e+01 1.03106576e+01 4.69603230e+01 155 -3.35439196e+00 9.54277781e-01 1.44206816e+01 | -3.35439196e+00 9.54277781e-01 1.44206816e+01 156 9.54839757e+00 1.08338149e+01 -2.15118116e+01 | 9.54839757e+00 1.08338149e+01 -2.15118116e+01 157 -3.56504880e+00 3.79618141e+00 -9.86698882e+00 | -3.56504880e+00 3.79618141e+00 -9.86698882e+00 158 -4.13709549e+00 3.89027907e+01 3.44122081e+01 | -4.13709549e+00 3.89027907e+01 3.44122081e+01 159 1.18641046e+01 4.61939799e+00 -5.93086357e+00 | 1.18641046e+01 4.61939799e+00 -5.93086357e+00 160 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 | 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 161 -5.43069614e+00 -5.03089753e+00 4.93204757e+00 | -5.43069614e+00 -5.03089753e+00 4.93204757e+00 162 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 | 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 163 3.36586204e+01 1.33341311e+01 4.80331399e+01 | 3.36586204e+01 1.33341311e+01 4.80331399e+01 164 -1.65893585e+01 8.12416491e+00 -1.73727064e+01 | -1.65893585e+01 8.12416491e+00 -1.73727064e+01 165 -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 | -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 166 1.23432227e+01 -1.45543312e+01 1.70073769e+01 | 1.23432227e+01 -1.45543312e+01 1.70073769e+01 167 -1.43607670e+01 4.86422477e+00 -1.90334448e+01 | -1.43607670e+01 4.86422477e+00 -1.90334448e+01 168 5.34744250e+01 1.83037657e+01 -4.99939684e+01 | 5.34744250e+01 1.83037657e+01 -4.99939684e+01 169 -1.86595914e+01 4.81271087e+01 -2.80394180e+01 | -1.86595914e+01 4.81271087e+01 -2.80394180e+01 170 1.25963366e+01 -5.26264038e+01 2.42189670e+01 | 1.25963366e+01 -5.26264038e+01 2.42189670e+01 171 -2.06115339e+01 2.34289843e+01 -5.01584516e-01 | -2.06115339e+01 2.34289843e+01 -5.01584516e-01 172 1.91421575e+01 -1.53878923e+01 6.97767097e+00 | 1.91421575e+01 -1.53878923e+01 6.97767097e+00 173 6.40490678e-01 1.39175121e+01 -7.83796705e+00 | 6.40490678e-01 1.39175121e+01 -7.83796705e+00 174 -3.76883920e+01 2.97354422e+01 7.48804487e+01 | -3.76883920e+01 2.97354422e+01 7.48804487e+01 175 1.43218417e+01 -1.05759811e-01 2.00108065e+01 | 1.43218417e+01 -1.05759811e-01 2.00108065e+01 176 -3.65896595e+01 2.02423276e+01 1.62959369e+01 | -3.65896595e+01 2.02423276e+01 1.62959369e+01 177 -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 | -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 178 -2.66627343e+01 -1.32768489e+01 2.84127613e+01 | -2.66627343e+01 -1.32768489e+01 2.84127613e+01 179 9.96951224e+00 -4.53729869e+00 4.46456401e+00 | 9.96951224e+00 -4.53729869e+00 4.46456401e+00 180 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 | 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 181 -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 | -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 182 -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 | -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 183 4.52963506e+01 -1.48781487e+01 2.24817145e+01 | 4.52963506e+01 -1.48781487e+01 2.24817145e+01 184 -3.62515227e+01 7.32540235e+00 -2.35640255e+01 | -3.62515227e+01 7.32540235e+00 -2.35640255e+01 185 3.84009505e+01 7.64824434e+00 -2.31239510e+01 | 3.84009505e+01 7.64824434e+00 -2.31239510e+01 186 -1.80628340e+01 1.03106576e+01 4.69603230e+01 | -1.80628340e+01 1.03106576e+01 4.69603230e+01 187 -3.35439196e+00 9.54277781e-01 1.44206816e+01 | -3.35439196e+00 9.54277781e-01 1.44206816e+01 188 9.54839757e+00 1.08338149e+01 -2.15118116e+01 | 9.54839757e+00 1.08338149e+01 -2.15118116e+01 189 -3.56504880e+00 3.79618141e+00 -9.86698882e+00 | -3.56504880e+00 3.79618141e+00 -9.86698882e+00 190 -4.13709549e+00 3.89027907e+01 3.44122081e+01 | -4.13709549e+00 3.89027907e+01 3.44122081e+01 191 1.18641046e+01 4.61939799e+00 -5.93086357e+00 | 1.18641046e+01 4.61939799e+00 -5.93086357e+00 192 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 | 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 193 -5.43069614e+00 -5.03089753e+00 4.93204757e+00 | -5.43069614e+00 -5.03089753e+00 4.93204757e+00 194 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 | 2.23758076e+01 -2.41917555e-01 -1.93044019e+01 195 3.36586204e+01 1.33341311e+01 4.80331399e+01 | 3.36586204e+01 1.33341311e+01 4.80331399e+01 196 -1.65893585e+01 8.12416491e+00 -1.73727064e+01 | -1.65893585e+01 8.12416491e+00 -1.73727064e+01 197 -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 | -5.63539944e+01 -2.93109702e+01 -4.35967909e+01 198 1.23432227e+01 -1.45543312e+01 1.70073769e+01 | 1.23432227e+01 -1.45543312e+01 1.70073769e+01 199 -1.43607670e+01 4.86422477e+00 -1.90334448e+01 | -1.43607670e+01 4.86422477e+00 -1.90334448e+01 200 5.34744250e+01 1.83037657e+01 -4.99939684e+01 | 5.34744250e+01 1.83037657e+01 -4.99939684e+01 201 -1.86595914e+01 4.81271087e+01 -2.80394180e+01 | -1.86595914e+01 4.81271087e+01 -2.80394180e+01 202 1.25963366e+01 -5.26264038e+01 2.42189670e+01 | 1.25963366e+01 -5.26264038e+01 2.42189670e+01 203 -2.06115339e+01 2.34289843e+01 -5.01584516e-01 | -2.06115339e+01 2.34289843e+01 -5.01584516e-01 204 1.91421575e+01 -1.53878923e+01 6.97767097e+00 | 1.91421575e+01 -1.53878923e+01 6.97767097e+00 205 6.40490678e-01 1.39175121e+01 -7.83796705e+00 | 6.40490678e-01 1.39175121e+01 -7.83796705e+00 206 -3.76883920e+01 2.97354422e+01 7.48804487e+01 | -3.76883920e+01 2.97354422e+01 7.48804487e+01 207 1.43218417e+01 -1.05759811e-01 2.00108065e+01 | 1.43218417e+01 -1.05759811e-01 2.00108065e+01 208 -3.65896595e+01 2.02423276e+01 1.62959369e+01 | -3.65896595e+01 2.02423276e+01 1.62959369e+01 209 -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 | -8.24455205e+00 -1.90576616e+01 -2.56803023e+01 210 -2.66627343e+01 -1.32768489e+01 2.84127613e+01 | -2.66627343e+01 -1.32768489e+01 2.84127613e+01 211 9.96951224e+00 -4.53729869e+00 4.46456401e+00 | 9.96951224e+00 -4.53729869e+00 4.46456401e+00 212 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 | 1.28038804e+01 -1.00263078e+01 -1.22074054e+01 213 -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 | -2.83655675e-01 -4.43241798e+01 -2.34994633e+01 214 -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 | -2.68520634e+01 -7.67033157e+00 -2.99383104e+01 215 4.52963506e+01 -1.48781487e+01 2.24817145e+01 | 4.52963506e+01 -1.48781487e+01 2.24817145e+01 216 -3.62515227e+01 7.32540235e+00 -2.35640255e+01 | -3.62515227e+01 7.32540235e+00 -2.35640255e+01 217 3.84009505e+01 7.64824434e+00 -2.31239510e+01 | 3.84009505e+01 7.64824434e+00 -2.31239510e+01 218 -1.80628340e+01 1.03106576e+01 4.69603230e+01 | -1.80628340e+01 1.03106576e+01 4.69603230e+01 219 -3.35439196e+00 9.54277781e-01 1.44206816e+01 | -3.35439196e+00 9.54277781e-01 1.44206816e+01 220 9.54839757e+00 1.08338149e+01 -2.15118116e+01 | 9.54839757e+00 1.08338149e+01 -2.15118116e+01 221 -3.56504880e+00 3.79618141e+00 -9.86698882e+00 | -3.56504880e+00 3.79618141e+00 -9.86698882e+00 222 -4.13709549e+00 3.89027907e+01 3.44122081e+01 | -4.13709549e+00 3.89027907e+01 3.44122081e+01 223 1.18641046e+01 4.61939799e+00 -5.93086357e+00 | 1.18641046e+01 4.61939799e+00 -5.93086357e+00 224 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 | 3.72617933e+01 -3.34394789e+01 -2.50524314e+00 225 -5.43069614e+00 -5.03089753e+00 4.93204757e+00 | -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) = 1098.8051263922516 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) = 840.4330678420789 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) = 453.5370903538929 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) = 921.911721376366 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) = 463.34740904548266 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) = 359.5247232049361 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 (2019-07-11 07:42:50) ===