!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 Supported species : Co Cr Fe Mn Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = -6.172292896511804 2^p V(r_1,...,r_N) = -6.172292896511831 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 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 | 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 1 -1.22258405e+01 1.13506538e+01 1.78745537e+00 | -1.22258405e+01 1.13506538e+01 1.78745537e+00 2 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 | 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 3 3.88957973e+00 1.27753273e+01 6.49147123e+00 | 3.88957973e+00 1.27753273e+01 6.49147123e+00 4 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 | 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 5 -1.22258405e+01 1.13506538e+01 1.78745537e+00 | -1.22258405e+01 1.13506538e+01 1.78745537e+00 6 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 | 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 7 3.88957973e+00 1.27753273e+01 6.49147123e+00 | 3.88957973e+00 1.27753273e+01 6.49147123e+00 8 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 | 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 9 -1.22258405e+01 1.13506538e+01 1.78745537e+00 | -1.22258405e+01 1.13506538e+01 1.78745537e+00 10 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 | 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 11 3.88957973e+00 1.27753273e+01 6.49147123e+00 | 3.88957973e+00 1.27753273e+01 6.49147123e+00 12 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 | 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 13 -1.22258405e+01 1.13506538e+01 1.78745537e+00 | -1.22258405e+01 1.13506538e+01 1.78745537e+00 14 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 | 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 15 3.88957973e+00 1.27753273e+01 6.49147123e+00 | 3.88957973e+00 1.27753273e+01 6.49147123e+00 16 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 | 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 17 -1.22258405e+01 1.13506538e+01 1.78745537e+00 | -1.22258405e+01 1.13506538e+01 1.78745537e+00 18 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 | 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 19 3.88957973e+00 1.27753273e+01 6.49147123e+00 | 3.88957973e+00 1.27753273e+01 6.49147123e+00 20 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 | 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 21 -1.22258405e+01 1.13506538e+01 1.78745537e+00 | -1.22258405e+01 1.13506538e+01 1.78745537e+00 22 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 | 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 23 3.88957973e+00 1.27753273e+01 6.49147123e+00 | 3.88957973e+00 1.27753273e+01 6.49147123e+00 24 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 | 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 25 -1.22258405e+01 1.13506538e+01 1.78745537e+00 | -1.22258405e+01 1.13506538e+01 1.78745537e+00 26 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 | 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 27 3.88957973e+00 1.27753273e+01 6.49147123e+00 | 3.88957973e+00 1.27753273e+01 6.49147123e+00 28 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 | 5.52435331e+00 -1.55266058e+01 -5.01563883e+00 29 -1.22258405e+01 1.13506538e+01 1.78745537e+00 | -1.22258405e+01 1.13506538e+01 1.78745537e+00 30 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 | 2.81190748e+00 -8.59937525e+00 -3.26328777e+00 31 3.88957973e+00 1.27753273e+01 6.49147123e+00 | 3.88957973e+00 1.27753273e+01 6.49147123e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.603805177985764 2^p V(r_1,...,r_N) = -11.603805177985725 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 1.05251193e+01 1.55407288e+01 -1.20974764e+01 | 1.05251193e+01 1.55407288e+01 -1.20974764e+01 1 -1.40100501e+01 -7.54866533e+00 -1.16977420e+01 | -1.40100501e+01 -7.54866533e+00 -1.16977420e+01 2 -7.04391949e+00 -5.35449189e+00 7.69932632e+00 | -7.04391949e+00 -5.35449189e+00 7.69932632e+00 3 1.05288503e+01 -2.63757159e+00 1.60958921e+01 | 1.05288503e+01 -2.63757159e+00 1.60958921e+01 4 1.05251193e+01 1.55407288e+01 -1.20974764e+01 | 1.05251193e+01 1.55407288e+01 -1.20974764e+01 5 -1.40100501e+01 -7.54866533e+00 -1.16977420e+01 | -1.40100501e+01 -7.54866533e+00 -1.16977420e+01 6 -7.04391949e+00 -5.35449189e+00 7.69932632e+00 | -7.04391949e+00 -5.35449189e+00 7.69932632e+00 7 1.05288503e+01 -2.63757159e+00 1.60958921e+01 | 1.05288503e+01 -2.63757159e+00 1.60958921e+01 8 1.05251193e+01 1.55407288e+01 -1.20974764e+01 | 1.05251193e+01 1.55407288e+01 -1.20974764e+01 9 -1.40100501e+01 -7.54866533e+00 -1.16977420e+01 | -1.40100501e+01 -7.54866533e+00 -1.16977420e+01 10 -7.04391949e+00 -5.35449189e+00 7.69932632e+00 | -7.04391949e+00 -5.35449189e+00 7.69932632e+00 11 1.05288503e+01 -2.63757159e+00 1.60958921e+01 | 1.05288503e+01 -2.63757159e+00 1.60958921e+01 12 1.05251193e+01 1.55407288e+01 -1.20974764e+01 | 1.05251193e+01 1.55407288e+01 -1.20974764e+01 13 -1.40100501e+01 -7.54866533e+00 -1.16977420e+01 | -1.40100501e+01 -7.54866533e+00 -1.16977420e+01 14 -7.04391949e+00 -5.35449189e+00 7.69932632e+00 | -7.04391949e+00 -5.35449189e+00 7.69932632e+00 15 1.05288503e+01 -2.63757159e+00 1.60958921e+01 | 1.05288503e+01 -2.63757159e+00 1.60958921e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = -16.721081336532897 2^p V(r_1,...,r_N) = -16.72108133653291 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 6.17131047e+00 -1.13359026e+01 -6.99129652e+00 | 6.17131047e+00 -1.13359026e+01 -6.99129652e+00 1 -9.72589632e+00 9.14669698e+00 -1.52665839e+00 | -9.72589632e+00 9.14669698e+00 -1.52665839e+00 2 -9.04661406e+00 -1.20760734e+01 3.68556005e+00 | -9.04661406e+00 -1.20760734e+01 3.68556005e+00 3 1.26011999e+01 1.42652791e+01 4.83239486e+00 | 1.26011999e+01 1.42652791e+01 4.83239486e+00 4 6.17131047e+00 -1.13359026e+01 -6.99129652e+00 | 6.17131047e+00 -1.13359026e+01 -6.99129652e+00 5 -9.72589632e+00 9.14669698e+00 -1.52665839e+00 | -9.72589632e+00 9.14669698e+00 -1.52665839e+00 6 -9.04661406e+00 -1.20760734e+01 3.68556005e+00 | -9.04661406e+00 -1.20760734e+01 3.68556005e+00 7 1.26011999e+01 1.42652791e+01 4.83239486e+00 | 1.26011999e+01 1.42652791e+01 4.83239486e+00 8 6.17131047e+00 -1.13359026e+01 -6.99129652e+00 | 6.17131047e+00 -1.13359026e+01 -6.99129652e+00 9 -9.72589632e+00 9.14669698e+00 -1.52665839e+00 | -9.72589632e+00 9.14669698e+00 -1.52665839e+00 10 -9.04661406e+00 -1.20760734e+01 3.68556005e+00 | -9.04661406e+00 -1.20760734e+01 3.68556005e+00 11 1.26011999e+01 1.42652791e+01 4.83239486e+00 | 1.26011999e+01 1.42652791e+01 4.83239486e+00 12 6.17131047e+00 -1.13359026e+01 -6.99129652e+00 | 6.17131047e+00 -1.13359026e+01 -6.99129652e+00 13 -9.72589632e+00 9.14669698e+00 -1.52665839e+00 | -9.72589632e+00 9.14669698e+00 -1.52665839e+00 14 -9.04661406e+00 -1.20760734e+01 3.68556005e+00 | -9.04661406e+00 -1.20760734e+01 3.68556005e+00 15 1.26011999e+01 1.42652791e+01 4.83239486e+00 | 1.26011999e+01 1.42652791e+01 4.83239486e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = -12.7211785493747 2^p V(r_1,...,r_N) = -12.721178549374697 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 6.48877435e+00 -9.97460730e+00 -7.17569041e+00 | 6.48877435e+00 -9.97460730e+00 -7.17569041e+00 1 -7.74232851e+00 8.16429019e+00 -6.61919127e+00 | -7.74232851e+00 8.16429019e+00 -6.61919127e+00 2 -6.36552997e+00 -7.95723693e+00 6.44675904e+00 | -6.36552997e+00 -7.95723693e+00 6.44675904e+00 3 7.61908413e+00 9.76755404e+00 7.34812264e+00 | 7.61908413e+00 9.76755404e+00 7.34812264e+00 4 6.48877435e+00 -9.97460730e+00 -7.17569041e+00 | 6.48877435e+00 -9.97460730e+00 -7.17569041e+00 5 -7.74232851e+00 8.16429019e+00 -6.61919127e+00 | -7.74232851e+00 8.16429019e+00 -6.61919127e+00 6 -6.36552997e+00 -7.95723693e+00 6.44675904e+00 | -6.36552997e+00 -7.95723693e+00 6.44675904e+00 7 7.61908413e+00 9.76755404e+00 7.34812264e+00 | 7.61908413e+00 9.76755404e+00 7.34812264e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = -16.43394963493447 2^p V(r_1,...,r_N) = -16.43394963493451 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 -8.62364427e+00 -2.36532026e-01 -3.02816896e+00 | -8.62364427e+00 -2.36532026e-01 -3.02816896e+00 1 9.10693022e+00 -9.40950959e+00 6.38104485e+00 | 9.10693022e+00 -9.40950959e+00 6.38104485e+00 2 9.12935416e+00 1.12029220e+01 -9.76692395e+00 | 9.12935416e+00 1.12029220e+01 -9.76692395e+00 3 -9.61264011e+00 -1.55688038e+00 6.41404805e+00 | -9.61264011e+00 -1.55688038e+00 6.41404805e+00 4 -8.62364427e+00 -2.36532026e-01 -3.02816896e+00 | -8.62364427e+00 -2.36532026e-01 -3.02816896e+00 5 9.10693022e+00 -9.40950959e+00 6.38104485e+00 | 9.10693022e+00 -9.40950959e+00 6.38104485e+00 6 9.12935416e+00 1.12029220e+01 -9.76692395e+00 | 9.12935416e+00 1.12029220e+01 -9.76692395e+00 7 -9.61264011e+00 -1.55688038e+00 6.41404805e+00 | -9.61264011e+00 -1.55688038e+00 6.41404805e+00 8 -8.62364427e+00 -2.36532026e-01 -3.02816896e+00 | -8.62364427e+00 -2.36532026e-01 -3.02816896e+00 9 9.10693022e+00 -9.40950959e+00 6.38104485e+00 | 9.10693022e+00 -9.40950959e+00 6.38104485e+00 10 9.12935416e+00 1.12029220e+01 -9.76692395e+00 | 9.12935416e+00 1.12029220e+01 -9.76692395e+00 11 -9.61264011e+00 -1.55688038e+00 6.41404805e+00 | -9.61264011e+00 -1.55688038e+00 6.41404805e+00 12 -8.62364427e+00 -2.36532026e-01 -3.02816896e+00 | -8.62364427e+00 -2.36532026e-01 -3.02816896e+00 13 9.10693022e+00 -9.40950959e+00 6.38104485e+00 | 9.10693022e+00 -9.40950959e+00 6.38104485e+00 14 9.12935416e+00 1.12029220e+01 -9.76692395e+00 | 9.12935416e+00 1.12029220e+01 -9.76692395e+00 15 -9.61264011e+00 -1.55688038e+00 6.41404805e+00 | -9.61264011e+00 -1.55688038e+00 6.41404805e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = -9.84012610262561 2^p V(r_1,...,r_N) = -9.840126102625614 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 -1.33344764e+01 -1.38725616e+00 -1.08874829e+01 | -1.33344764e+01 -1.38725616e+00 -1.08874829e+01 1 7.68564451e+00 3.72343621e+00 -8.85175360e+00 | 7.68564451e+00 3.72343621e+00 -8.85175360e+00 2 1.40634672e+01 1.07955952e+00 1.26217245e+01 | 1.40634672e+01 1.07955952e+00 1.26217245e+01 3 -8.41463533e+00 -3.41573958e+00 7.11751204e+00 | -8.41463533e+00 -3.41573958e+00 7.11751204e+00 4 -1.33344764e+01 -1.38725616e+00 -1.08874829e+01 | -1.33344764e+01 -1.38725616e+00 -1.08874829e+01 5 7.68564451e+00 3.72343621e+00 -8.85175360e+00 | 7.68564451e+00 3.72343621e+00 -8.85175360e+00 6 1.40634672e+01 1.07955952e+00 1.26217245e+01 | 1.40634672e+01 1.07955952e+00 1.26217245e+01 7 -8.41463533e+00 -3.41573958e+00 7.11751204e+00 | -8.41463533e+00 -3.41573958e+00 7.11751204e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 1.4308838521532083 2^p V(r_1,...,r_N) = 1.4308838521532163 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 -1.44193206e+01 -1.08566049e+01 8.68754285e+00 | -1.44193206e+01 -1.08566049e+01 8.68754285e+00 1 1.25516962e+01 1.10270150e+01 -8.27851708e+00 | 1.25516962e+01 1.10270150e+01 -8.27851708e+00 2 2.04044966e+01 -1.44223449e+01 -2.97143863e+00 | 2.04044966e+01 -1.44223449e+01 -2.97143863e+00 3 -1.85368722e+01 1.42519347e+01 2.56241286e+00 | -1.85368722e+01 1.42519347e+01 2.56241286e+00 4 -1.44193206e+01 -1.08566049e+01 8.68754285e+00 | -1.44193206e+01 -1.08566049e+01 8.68754285e+00 5 1.25516962e+01 1.10270150e+01 -8.27851708e+00 | 1.25516962e+01 1.10270150e+01 -8.27851708e+00 6 2.04044966e+01 -1.44223449e+01 -2.97143863e+00 | 2.04044966e+01 -1.44223449e+01 -2.97143863e+00 7 -1.85368722e+01 1.42519347e+01 2.56241286e+00 | -1.85368722e+01 1.42519347e+01 2.56241286e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 121.76468178353191 2^p V(r_1,...,r_N) = 121.76468178353285 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 -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 | -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 1 6.47103888e+00 8.24346614e+00 -2.17000160e+01 | 6.47103888e+00 8.24346614e+00 -2.17000160e+01 2 6.64539642e+00 -7.22788215e+00 1.94282430e+01 | 6.64539642e+00 -7.22788216e+00 1.94282430e+01 3 -5.79293622e+00 2.76370270e+01 3.61403368e+01 | -5.79293622e+00 2.76370270e+01 3.61403368e+01 4 -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 | -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 5 6.47103888e+00 8.24346614e+00 -2.17000160e+01 | 6.47103888e+00 8.24346614e+00 -2.17000160e+01 6 6.64539642e+00 -7.22788216e+00 1.94282430e+01 | 6.64539642e+00 -7.22788216e+00 1.94282430e+01 7 -5.79293622e+00 2.76370270e+01 3.61403368e+01 | -5.79293622e+00 2.76370270e+01 3.61403368e+01 8 -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 | -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 9 6.47103888e+00 8.24346614e+00 -2.17000160e+01 | 6.47103888e+00 8.24346614e+00 -2.17000160e+01 10 6.64539642e+00 -7.22788216e+00 1.94282430e+01 | 6.64539642e+00 -7.22788216e+00 1.94282430e+01 11 -5.79293622e+00 2.76370270e+01 3.61403368e+01 | -5.79293622e+00 2.76370270e+01 3.61403368e+01 12 -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 | -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 13 6.47103888e+00 8.24346614e+00 -2.17000160e+01 | 6.47103888e+00 8.24346614e+00 -2.17000160e+01 14 6.64539642e+00 -7.22788216e+00 1.94282430e+01 | 6.64539642e+00 -7.22788216e+00 1.94282430e+01 15 -5.79293622e+00 2.76370270e+01 3.61403368e+01 | -5.79293622e+00 2.76370270e+01 3.61403368e+01 16 -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 | -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 17 6.47103888e+00 8.24346614e+00 -2.17000160e+01 | 6.47103888e+00 8.24346614e+00 -2.17000160e+01 18 6.64539642e+00 -7.22788216e+00 1.94282430e+01 | 6.64539642e+00 -7.22788216e+00 1.94282430e+01 19 -5.79293622e+00 2.76370270e+01 3.61403368e+01 | -5.79293622e+00 2.76370270e+01 3.61403368e+01 20 -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 | -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 21 6.47103888e+00 8.24346614e+00 -2.17000160e+01 | 6.47103888e+00 8.24346614e+00 -2.17000160e+01 22 6.64539642e+00 -7.22788215e+00 1.94282430e+01 | 6.64539642e+00 -7.22788216e+00 1.94282430e+01 23 -5.79293622e+00 2.76370270e+01 3.61403368e+01 | -5.79293622e+00 2.76370270e+01 3.61403368e+01 24 -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 | -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 25 6.47103888e+00 8.24346614e+00 -2.17000160e+01 | 6.47103888e+00 8.24346614e+00 -2.17000160e+01 26 6.64539642e+00 -7.22788216e+00 1.94282430e+01 | 6.64539642e+00 -7.22788216e+00 1.94282430e+01 27 -5.79293622e+00 2.76370270e+01 3.61403368e+01 | -5.79293622e+00 2.76370270e+01 3.61403368e+01 28 -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 | -7.32349908e+00 -2.86526110e+01 -3.38685638e+01 29 6.47103888e+00 8.24346614e+00 -2.17000160e+01 | 6.47103888e+00 8.24346614e+00 -2.17000160e+01 30 6.64539642e+00 -7.22788216e+00 1.94282430e+01 | 6.64539642e+00 -7.22788216e+00 1.94282430e+01 31 -5.79293622e+00 2.76370270e+01 3.61403368e+01 | -5.79293622e+00 2.76370270e+01 3.61403368e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34.654653913454354 2^p V(r_1,...,r_N) = 34.65465391345442 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 1.44160947e+00 -5.26495699e+00 -1.90011136e+01 | 1.44160947e+00 -5.26495699e+00 -1.90011136e+01 1 -3.90610669e-01 8.44570033e+00 -2.42916357e+01 | -3.90610669e-01 8.44570033e+00 -2.42916357e+01 2 2.53137670e+01 -3.22150779e+01 2.23245734e+01 | 2.53137670e+01 -3.22150779e+01 2.23245734e+01 3 -2.63647658e+01 2.90343346e+01 2.09681759e+01 | -2.63647658e+01 2.90343346e+01 2.09681759e+01 4 1.44160947e+00 -5.26495699e+00 -1.90011136e+01 | 1.44160947e+00 -5.26495699e+00 -1.90011136e+01 5 -3.90610669e-01 8.44570033e+00 -2.42916357e+01 | -3.90610669e-01 8.44570033e+00 -2.42916357e+01 6 2.53137670e+01 -3.22150779e+01 2.23245734e+01 | 2.53137670e+01 -3.22150779e+01 2.23245734e+01 7 -2.63647658e+01 2.90343346e+01 2.09681759e+01 | -2.63647658e+01 2.90343346e+01 2.09681759e+01 8 1.44160947e+00 -5.26495699e+00 -1.90011136e+01 | 1.44160947e+00 -5.26495699e+00 -1.90011136e+01 9 -3.90610669e-01 8.44570033e+00 -2.42916357e+01 | -3.90610669e-01 8.44570033e+00 -2.42916357e+01 10 2.53137670e+01 -3.22150779e+01 2.23245734e+01 | 2.53137670e+01 -3.22150779e+01 2.23245734e+01 11 -2.63647658e+01 2.90343346e+01 2.09681759e+01 | -2.63647658e+01 2.90343346e+01 2.09681759e+01 12 1.44160947e+00 -5.26495699e+00 -1.90011136e+01 | 1.44160947e+00 -5.26495699e+00 -1.90011136e+01 13 -3.90610669e-01 8.44570033e+00 -2.42916357e+01 | -3.90610669e-01 8.44570033e+00 -2.42916357e+01 14 2.53137670e+01 -3.22150779e+01 2.23245734e+01 | 2.53137670e+01 -3.22150779e+01 2.23245734e+01 15 -2.63647658e+01 2.90343346e+01 2.09681759e+01 | -2.63647658e+01 2.90343346e+01 2.09681759e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 124.48538685067346 2^p V(r_1,...,r_N) = 124.48538685067348 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 1.87061600e+01 -5.19019510e+01 -5.05722792e+01 | 1.87061600e+01 -5.19019510e+01 -5.05722792e+01 1 -2.31797190e+00 1.97879377e+01 -5.61976536e+00 | -2.31797190e+00 1.97879377e+01 -5.61976536e+00 2 -5.10420031e+01 -6.23969135e+01 2.53654445e+01 | -5.10420031e+01 -6.23969135e+01 2.53654445e+01 3 3.46538150e+01 9.45109268e+01 3.08266000e+01 | 3.46538150e+01 9.45109268e+01 3.08266000e+01 4 1.87061600e+01 -5.19019510e+01 -5.05722792e+01 | 1.87061600e+01 -5.19019510e+01 -5.05722792e+01 5 -2.31797190e+00 1.97879377e+01 -5.61976536e+00 | -2.31797190e+00 1.97879377e+01 -5.61976536e+00 6 -5.10420031e+01 -6.23969135e+01 2.53654445e+01 | -5.10420031e+01 -6.23969135e+01 2.53654445e+01 7 3.46538150e+01 9.45109268e+01 3.08266000e+01 | 3.46538150e+01 9.45109268e+01 3.08266000e+01 8 1.87061600e+01 -5.19019510e+01 -5.05722792e+01 | 1.87061600e+01 -5.19019510e+01 -5.05722792e+01 9 -2.31797190e+00 1.97879377e+01 -5.61976536e+00 | -2.31797190e+00 1.97879377e+01 -5.61976536e+00 10 -5.10420031e+01 -6.23969135e+01 2.53654445e+01 | -5.10420031e+01 -6.23969135e+01 2.53654445e+01 11 3.46538150e+01 9.45109268e+01 3.08266000e+01 | 3.46538150e+01 9.45109268e+01 3.08266000e+01 12 1.87061600e+01 -5.19019510e+01 -5.05722792e+01 | 1.87061600e+01 -5.19019510e+01 -5.05722792e+01 13 -2.31797190e+00 1.97879377e+01 -5.61976536e+00 | -2.31797190e+00 1.97879377e+01 -5.61976536e+00 14 -5.10420031e+01 -6.23969135e+01 2.53654445e+01 | -5.10420031e+01 -6.23969135e+01 2.53654445e+01 15 3.46538150e+01 9.45109268e+01 3.08266000e+01 | 3.46538150e+01 9.45109268e+01 3.08266000e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.359179186574601 2^p V(r_1,...,r_N) = 7.359179186574618 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 1.50571088e+01 -2.78967504e+01 -1.05368751e+01 | 1.50571088e+01 -2.78967504e+01 -1.05368751e+01 1 -1.72024553e+01 2.30811771e+01 -2.61833741e+01 | -1.72024553e+01 2.30811771e+01 -2.61833741e+01 2 -3.32988142e+00 -8.49337324e+00 9.61889136e+00 | -3.32988142e+00 -8.49337324e+00 9.61889136e+00 3 5.47522787e+00 1.33089466e+01 2.71013579e+01 | 5.47522787e+00 1.33089466e+01 2.71013579e+01 4 1.50571088e+01 -2.78967504e+01 -1.05368751e+01 | 1.50571088e+01 -2.78967504e+01 -1.05368751e+01 5 -1.72024553e+01 2.30811771e+01 -2.61833741e+01 | -1.72024553e+01 2.30811771e+01 -2.61833741e+01 6 -3.32988142e+00 -8.49337324e+00 9.61889136e+00 | -3.32988142e+00 -8.49337324e+00 9.61889136e+00 7 5.47522787e+00 1.33089466e+01 2.71013579e+01 | 5.47522787e+00 1.33089466e+01 2.71013579e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82.42639899535956 2^p V(r_1,...,r_N) = 82.42639899535955 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 -4.03249531e+01 -5.48854803e+00 -2.83552780e+01 | -4.03249531e+01 -5.48854803e+00 -2.83552780e+01 1 2.75899136e+01 -3.02427393e+01 -1.44330774e+01 | 2.75899136e+01 -3.02427393e+01 -1.44330774e+01 2 3.97262492e+01 1.94472305e+01 3.58402365e+01 | 3.97262492e+01 1.94472305e+01 3.58402365e+01 3 -2.69912097e+01 1.62840568e+01 6.94811895e+00 | -2.69912097e+01 1.62840568e+01 6.94811895e+00 4 -4.03249531e+01 -5.48854803e+00 -2.83552780e+01 | -4.03249531e+01 -5.48854803e+00 -2.83552780e+01 5 2.75899136e+01 -3.02427393e+01 -1.44330774e+01 | 2.75899136e+01 -3.02427393e+01 -1.44330774e+01 6 3.97262492e+01 1.94472305e+01 3.58402365e+01 | 3.97262492e+01 1.94472305e+01 3.58402365e+01 7 -2.69912097e+01 1.62840568e+01 6.94811895e+00 | -2.69912097e+01 1.62840568e+01 6.94811895e+00 8 -4.03249531e+01 -5.48854803e+00 -2.83552780e+01 | -4.03249531e+01 -5.48854803e+00 -2.83552780e+01 9 2.75899136e+01 -3.02427393e+01 -1.44330774e+01 | 2.75899136e+01 -3.02427393e+01 -1.44330774e+01 10 3.97262492e+01 1.94472305e+01 3.58402365e+01 | 3.97262492e+01 1.94472305e+01 3.58402365e+01 11 -2.69912097e+01 1.62840568e+01 6.94811895e+00 | -2.69912097e+01 1.62840568e+01 6.94811895e+00 12 -4.03249531e+01 -5.48854803e+00 -2.83552780e+01 | -4.03249531e+01 -5.48854803e+00 -2.83552780e+01 13 2.75899136e+01 -3.02427393e+01 -1.44330774e+01 | 2.75899136e+01 -3.02427393e+01 -1.44330774e+01 14 3.97262492e+01 1.94472305e+01 3.58402365e+01 | 3.97262492e+01 1.94472305e+01 3.58402365e+01 15 -2.69912097e+01 1.62840568e+01 6.94811895e+00 | -2.69912097e+01 1.62840568e+01 6.94811895e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.166316362243528 2^p V(r_1,...,r_N) = 13.16631636224352 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 -1.38454207e+01 -2.74746171e+01 -3.44031336e+01 | -1.38454207e+01 -2.74746171e+01 -3.44031336e+01 1 2.72379366e+01 1.02337796e+01 -9.01342694e+00 | 2.72379366e+01 1.02337796e+01 -9.01342694e+00 2 1.63245526e+01 2.37802280e+00 1.37959995e+01 | 1.63245526e+01 2.37802280e+00 1.37959995e+01 3 -2.97170685e+01 1.48628147e+01 2.96205610e+01 | -2.97170685e+01 1.48628147e+01 2.96205610e+01 4 -1.38454207e+01 -2.74746171e+01 -3.44031336e+01 | -1.38454207e+01 -2.74746171e+01 -3.44031336e+01 5 2.72379366e+01 1.02337796e+01 -9.01342694e+00 | 2.72379366e+01 1.02337796e+01 -9.01342694e+00 6 1.63245526e+01 2.37802280e+00 1.37959995e+01 | 1.63245526e+01 2.37802280e+00 1.37959995e+01 7 -2.97170685e+01 1.48628147e+01 2.96205610e+01 | -2.97170685e+01 1.48628147e+01 2.96205610e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.684841265263287 2^p V(r_1,...,r_N) = 16.684841265263298 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 -2.01144761e+01 -3.33402585e+01 -1.37519237e+01 | -2.01144761e+01 -3.33402585e+01 -1.37519237e+01 1 1.02777610e+01 1.27915804e+01 -4.09569467e+00 | 1.02777610e+01 1.27915804e+01 -4.09569467e+00 2 3.96350371e+01 -1.60860085e+01 1.09892059e+01 | 3.96350371e+01 -1.60860085e+01 1.09892059e+01 3 -2.97983220e+01 3.66346867e+01 6.85841247e+00 | -2.97983220e+01 3.66346867e+01 6.85841247e+00 4 -2.01144761e+01 -3.33402585e+01 -1.37519237e+01 | -2.01144761e+01 -3.33402585e+01 -1.37519237e+01 5 1.02777610e+01 1.27915804e+01 -4.09569467e+00 | 1.02777610e+01 1.27915804e+01 -4.09569467e+00 6 3.96350371e+01 -1.60860085e+01 1.09892059e+01 | 3.96350371e+01 -1.60860085e+01 1.09892059e+01 7 -2.97983220e+01 3.66346867e+01 6.85841247e+00 | -2.97983220e+01 3.66346867e+01 6.85841247e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43.959875707554595 2^p V(r_1,...,r_N) = 43.95987570755442 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 -1.27086671e+00 -1.22962868e+01 1.02980338e+01 | -1.27086671e+00 -1.22962868e+01 1.02980338e+01 1 5.62080030e+00 2.74917721e+00 1.14316015e+01 | 5.62080030e+00 2.74917721e+00 1.14316015e+01 2 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 | 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 3 -1.58324078e+01 2.10516655e+01 -1.58574359e+01 | -1.58324078e+01 2.10516655e+01 -1.58574359e+01 4 -1.27086671e+00 -1.22962868e+01 1.02980338e+01 | -1.27086671e+00 -1.22962868e+01 1.02980338e+01 5 5.62080030e+00 2.74917721e+00 1.14316015e+01 | 5.62080030e+00 2.74917721e+00 1.14316015e+01 6 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 | 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 7 -1.58324078e+01 2.10516655e+01 -1.58574359e+01 | -1.58324078e+01 2.10516655e+01 -1.58574359e+01 8 -1.27086671e+00 -1.22962868e+01 1.02980338e+01 | -1.27086671e+00 -1.22962868e+01 1.02980338e+01 9 5.62080030e+00 2.74917721e+00 1.14316015e+01 | 5.62080030e+00 2.74917721e+00 1.14316015e+01 10 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 | 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 11 -1.58324078e+01 2.10516655e+01 -1.58574359e+01 | -1.58324078e+01 2.10516655e+01 -1.58574359e+01 12 -1.27086671e+00 -1.22962868e+01 1.02980338e+01 | -1.27086671e+00 -1.22962868e+01 1.02980338e+01 13 5.62080030e+00 2.74917721e+00 1.14316015e+01 | 5.62080030e+00 2.74917721e+00 1.14316015e+01 14 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 | 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 15 -1.58324078e+01 2.10516655e+01 -1.58574359e+01 | -1.58324078e+01 2.10516655e+01 -1.58574359e+01 16 -1.27086671e+00 -1.22962868e+01 1.02980338e+01 | -1.27086671e+00 -1.22962868e+01 1.02980338e+01 17 5.62080030e+00 2.74917721e+00 1.14316015e+01 | 5.62080030e+00 2.74917721e+00 1.14316015e+01 18 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 | 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 19 -1.58324078e+01 2.10516655e+01 -1.58574359e+01 | -1.58324078e+01 2.10516655e+01 -1.58574359e+01 20 -1.27086671e+00 -1.22962868e+01 1.02980338e+01 | -1.27086671e+00 -1.22962868e+01 1.02980338e+01 21 5.62080030e+00 2.74917721e+00 1.14316015e+01 | 5.62080030e+00 2.74917721e+00 1.14316015e+01 22 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 | 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 23 -1.58324078e+01 2.10516655e+01 -1.58574359e+01 | -1.58324078e+01 2.10516655e+01 -1.58574359e+01 24 -1.27086671e+00 -1.22962868e+01 1.02980338e+01 | -1.27086671e+00 -1.22962868e+01 1.02980338e+01 25 5.62080030e+00 2.74917721e+00 1.14316015e+01 | 5.62080030e+00 2.74917721e+00 1.14316015e+01 26 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 | 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 27 -1.58324078e+01 2.10516655e+01 -1.58574359e+01 | -1.58324078e+01 2.10516655e+01 -1.58574359e+01 28 -1.27086671e+00 -1.22962868e+01 1.02980338e+01 | -1.27086671e+00 -1.22962868e+01 1.02980338e+01 29 5.62080030e+00 2.74917721e+00 1.14316015e+01 | 5.62080030e+00 2.74917721e+00 1.14316015e+01 30 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 | 1.14824742e+01 -1.15045559e+01 -5.87219944e+00 31 -1.58324078e+01 2.10516655e+01 -1.58574359e+01 | -1.58324078e+01 2.10516655e+01 -1.58574359e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.04610195599366 2^p V(r_1,...,r_N) = 19.046101955993695 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 -8.18546948e+00 7.08513058e-02 -2.18600236e+01 | -8.18546948e+00 7.08513058e-02 -2.18600236e+01 1 4.39982491e+00 1.42445716e+01 -2.16245833e+01 | 4.39982491e+00 1.42445716e+01 -2.16245833e+01 2 1.14308010e+01 -8.91670086e+00 2.75285520e+01 | 1.14308010e+01 -8.91670086e+00 2.75285520e+01 3 -7.64515643e+00 -5.39872203e+00 1.59560550e+01 | -7.64515643e+00 -5.39872203e+00 1.59560550e+01 4 -8.18546948e+00 7.08513058e-02 -2.18600236e+01 | -8.18546948e+00 7.08513058e-02 -2.18600236e+01 5 4.39982491e+00 1.42445716e+01 -2.16245833e+01 | 4.39982491e+00 1.42445716e+01 -2.16245833e+01 6 1.14308010e+01 -8.91670086e+00 2.75285520e+01 | 1.14308010e+01 -8.91670086e+00 2.75285520e+01 7 -7.64515643e+00 -5.39872203e+00 1.59560550e+01 | -7.64515643e+00 -5.39872203e+00 1.59560550e+01 8 -8.18546948e+00 7.08513058e-02 -2.18600236e+01 | -8.18546948e+00 7.08513058e-02 -2.18600236e+01 9 4.39982491e+00 1.42445716e+01 -2.16245833e+01 | 4.39982491e+00 1.42445716e+01 -2.16245833e+01 10 1.14308010e+01 -8.91670086e+00 2.75285520e+01 | 1.14308010e+01 -8.91670086e+00 2.75285520e+01 11 -7.64515643e+00 -5.39872203e+00 1.59560550e+01 | -7.64515643e+00 -5.39872203e+00 1.59560550e+01 12 -8.18546948e+00 7.08513058e-02 -2.18600236e+01 | -8.18546948e+00 7.08513058e-02 -2.18600236e+01 13 4.39982491e+00 1.42445716e+01 -2.16245833e+01 | 4.39982491e+00 1.42445716e+01 -2.16245833e+01 14 1.14308010e+01 -8.91670086e+00 2.75285520e+01 | 1.14308010e+01 -8.91670086e+00 2.75285520e+01 15 -7.64515643e+00 -5.39872203e+00 1.59560550e+01 | -7.64515643e+00 -5.39872203e+00 1.59560550e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.129083815302487 2^p V(r_1,...,r_N) = 4.129083815302518 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 3.66307195e+00 -1.53613118e+01 -9.91089506e+00 | 3.66307195e+00 -1.53613118e+01 -9.91089506e+00 1 -6.86712395e+00 1.12552248e+01 -2.12398449e+00 | -6.86712395e+00 1.12552248e+01 -2.12398449e+00 2 -8.86273164e+00 -1.71390282e+01 4.93641730e+00 | -8.86273164e+00 -1.71390282e+01 4.93641730e+00 3 1.20667836e+01 2.12451152e+01 7.09846225e+00 | 1.20667836e+01 2.12451152e+01 7.09846225e+00 4 3.66307195e+00 -1.53613118e+01 -9.91089506e+00 | 3.66307195e+00 -1.53613118e+01 -9.91089506e+00 5 -6.86712395e+00 1.12552248e+01 -2.12398449e+00 | -6.86712395e+00 1.12552248e+01 -2.12398449e+00 6 -8.86273164e+00 -1.71390282e+01 4.93641730e+00 | -8.86273164e+00 -1.71390282e+01 4.93641730e+00 7 1.20667836e+01 2.12451152e+01 7.09846225e+00 | 1.20667836e+01 2.12451152e+01 7.09846225e+00 8 3.66307195e+00 -1.53613118e+01 -9.91089506e+00 | 3.66307195e+00 -1.53613118e+01 -9.91089506e+00 9 -6.86712395e+00 1.12552248e+01 -2.12398449e+00 | -6.86712395e+00 1.12552248e+01 -2.12398449e+00 10 -8.86273164e+00 -1.71390282e+01 4.93641730e+00 | -8.86273164e+00 -1.71390282e+01 4.93641730e+00 11 1.20667836e+01 2.12451152e+01 7.09846225e+00 | 1.20667836e+01 2.12451152e+01 7.09846225e+00 12 3.66307195e+00 -1.53613118e+01 -9.91089506e+00 | 3.66307195e+00 -1.53613118e+01 -9.91089506e+00 13 -6.86712395e+00 1.12552248e+01 -2.12398449e+00 | -6.86712395e+00 1.12552248e+01 -2.12398449e+00 14 -8.86273164e+00 -1.71390282e+01 4.93641730e+00 | -8.86273164e+00 -1.71390282e+01 4.93641730e+00 15 1.20667836e+01 2.12451152e+01 7.09846225e+00 | 1.20667836e+01 2.12451152e+01 7.09846225e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.044245606737922 2^p V(r_1,...,r_N) = -11.044245606737924 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 4.15327731e+00 -5.01299361e+00 -6.69556845e+00 | 4.15327731e+00 -5.01299361e+00 -6.69556845e+00 1 -1.53815028e+00 8.21426214e+00 -6.26233098e+00 | -1.53815028e+00 8.21426214e+00 -6.26233098e+00 2 8.23685315e-01 -1.10189380e+01 7.15629871e+00 | 8.23685315e-01 -1.10189380e+01 7.15629871e+00 3 -3.43881235e+00 7.81766950e+00 5.80160072e+00 | -3.43881235e+00 7.81766950e+00 5.80160072e+00 4 4.15327731e+00 -5.01299361e+00 -6.69556845e+00 | 4.15327731e+00 -5.01299361e+00 -6.69556845e+00 5 -1.53815028e+00 8.21426214e+00 -6.26233098e+00 | -1.53815028e+00 8.21426214e+00 -6.26233098e+00 6 8.23685315e-01 -1.10189380e+01 7.15629871e+00 | 8.23685315e-01 -1.10189380e+01 7.15629871e+00 7 -3.43881235e+00 7.81766950e+00 5.80160072e+00 | -3.43881235e+00 7.81766950e+00 5.80160072e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.89014189082628 2^p V(r_1,...,r_N) = 12.890141890826284 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 -1.83084075e+01 9.35973674e+00 7.87440568e-01 | -1.83084075e+01 9.35973674e+00 7.87440568e-01 1 1.32937160e+01 -4.97949700e+00 3.38328798e+00 | 1.32937160e+01 -4.97949700e+00 3.38328798e+00 2 2.30948425e+01 1.06153846e+01 2.76048586e+00 | 2.30948425e+01 1.06153846e+01 2.76048586e+00 3 -1.80801510e+01 -1.49956243e+01 -6.93121441e+00 | -1.80801510e+01 -1.49956243e+01 -6.93121441e+00 4 -1.83084075e+01 9.35973674e+00 7.87440568e-01 | -1.83084075e+01 9.35973674e+00 7.87440568e-01 5 1.32937160e+01 -4.97949700e+00 3.38328798e+00 | 1.32937160e+01 -4.97949700e+00 3.38328798e+00 6 2.30948425e+01 1.06153846e+01 2.76048586e+00 | 2.30948425e+01 1.06153846e+01 2.76048586e+00 7 -1.80801510e+01 -1.49956243e+01 -6.93121441e+00 | -1.80801510e+01 -1.49956243e+01 -6.93121441e+00 8 -1.83084075e+01 9.35973674e+00 7.87440568e-01 | -1.83084075e+01 9.35973674e+00 7.87440568e-01 9 1.32937160e+01 -4.97949700e+00 3.38328798e+00 | 1.32937160e+01 -4.97949700e+00 3.38328798e+00 10 2.30948425e+01 1.06153846e+01 2.76048586e+00 | 2.30948425e+01 1.06153846e+01 2.76048586e+00 11 -1.80801510e+01 -1.49956243e+01 -6.93121441e+00 | -1.80801510e+01 -1.49956243e+01 -6.93121441e+00 12 -1.83084075e+01 9.35973674e+00 7.87440568e-01 | -1.83084075e+01 9.35973674e+00 7.87440568e-01 13 1.32937160e+01 -4.97949700e+00 3.38328798e+00 | 1.32937160e+01 -4.97949700e+00 3.38328798e+00 14 2.30948425e+01 1.06153846e+01 2.76048586e+00 | 2.30948425e+01 1.06153846e+01 2.76048586e+00 15 -1.80801510e+01 -1.49956243e+01 -6.93121441e+00 | -1.80801510e+01 -1.49956243e+01 -6.93121441e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43.16788266584331 2^p V(r_1,...,r_N) = 43.1678826658433 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 -2.47949598e+01 -1.18197318e+01 -3.44949313e+01 | -2.47949598e+01 -1.18197318e+01 -3.44949313e+01 1 2.11699672e+01 -2.70381713e+01 -4.02385591e+01 | 2.11699672e+01 -2.70381713e+01 -4.02385591e+01 2 2.35477455e+01 2.25420285e+01 4.24854202e+01 | 2.35477455e+01 2.25420285e+01 4.24854202e+01 3 -1.99227530e+01 1.63158746e+01 3.22480703e+01 | -1.99227530e+01 1.63158746e+01 3.22480703e+01 4 -2.47949598e+01 -1.18197318e+01 -3.44949313e+01 | -2.47949598e+01 -1.18197318e+01 -3.44949313e+01 5 2.11699672e+01 -2.70381713e+01 -4.02385591e+01 | 2.11699672e+01 -2.70381713e+01 -4.02385591e+01 6 2.35477455e+01 2.25420285e+01 4.24854202e+01 | 2.35477455e+01 2.25420285e+01 4.24854202e+01 7 -1.99227530e+01 1.63158746e+01 3.22480703e+01 | -1.99227530e+01 1.63158746e+01 3.22480703e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.826036692626086 2^p V(r_1,...,r_N) = -14.826036692626076 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 -3.69138156e+00 -7.75466877e+00 -4.47165317e+00 | -3.69138156e+00 -7.75466877e+00 -4.47165317e+00 1 5.99320368e+00 4.90030660e+00 -3.98659266e+00 | 5.99320368e+00 4.90030660e+00 -3.98659266e+00 2 2.53841274e+00 -3.95998934e+00 2.00450563e+00 | 2.53841274e+00 -3.95998934e+00 2.00450563e+00 3 -4.84023486e+00 6.81435151e+00 6.45374020e+00 | -4.84023486e+00 6.81435151e+00 6.45374020e+00 4 -3.69138156e+00 -7.75466877e+00 -4.47165317e+00 | -3.69138156e+00 -7.75466877e+00 -4.47165317e+00 5 5.99320368e+00 4.90030660e+00 -3.98659266e+00 | 5.99320368e+00 4.90030660e+00 -3.98659266e+00 6 2.53841274e+00 -3.95998934e+00 2.00450563e+00 | 2.53841274e+00 -3.95998934e+00 2.00450563e+00 7 -4.84023486e+00 6.81435151e+00 6.45374020e+00 | -4.84023486e+00 6.81435151e+00 6.45374020e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42.07027642145154 2^p V(r_1,...,r_N) = 42.070276421451446 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 -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 | -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 1 4.57248050e+00 7.40248821e+00 -5.52737302e+00 | 4.57248050e+00 7.40248821e+00 -5.52737302e+00 2 6.79293672e+00 -5.99486751e+00 4.46205997e+00 | 6.79293672e+00 -5.99486751e+00 4.46205997e+00 3 -6.98435990e+00 5.62892995e+00 4.77452438e+00 | -6.98435990e+00 5.62892995e+00 4.77452438e+00 4 -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 | -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 5 4.57248050e+00 7.40248821e+00 -5.52737302e+00 | 4.57248050e+00 7.40248821e+00 -5.52737302e+00 6 6.79293672e+00 -5.99486751e+00 4.46205997e+00 | 6.79293672e+00 -5.99486751e+00 4.46205997e+00 7 -6.98435990e+00 5.62892995e+00 4.77452438e+00 | -6.98435990e+00 5.62892995e+00 4.77452438e+00 8 -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 | -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 9 4.57248050e+00 7.40248821e+00 -5.52737302e+00 | 4.57248050e+00 7.40248821e+00 -5.52737302e+00 10 6.79293672e+00 -5.99486751e+00 4.46205997e+00 | 6.79293672e+00 -5.99486751e+00 4.46205997e+00 11 -6.98435990e+00 5.62892995e+00 4.77452438e+00 | -6.98435990e+00 5.62892995e+00 4.77452438e+00 12 -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 | -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 13 4.57248050e+00 7.40248821e+00 -5.52737302e+00 | 4.57248050e+00 7.40248821e+00 -5.52737302e+00 14 6.79293672e+00 -5.99486751e+00 4.46205997e+00 | 6.79293672e+00 -5.99486751e+00 4.46205997e+00 15 -6.98435990e+00 5.62892995e+00 4.77452438e+00 | -6.98435990e+00 5.62892995e+00 4.77452438e+00 16 -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 | -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 17 4.57248050e+00 7.40248821e+00 -5.52737302e+00 | 4.57248050e+00 7.40248821e+00 -5.52737302e+00 18 6.79293672e+00 -5.99486751e+00 4.46205997e+00 | 6.79293672e+00 -5.99486751e+00 4.46205997e+00 19 -6.98435990e+00 5.62892995e+00 4.77452438e+00 | -6.98435990e+00 5.62892995e+00 4.77452438e+00 20 -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 | -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 21 4.57248050e+00 7.40248821e+00 -5.52737302e+00 | 4.57248050e+00 7.40248821e+00 -5.52737302e+00 22 6.79293672e+00 -5.99486751e+00 4.46205997e+00 | 6.79293672e+00 -5.99486751e+00 4.46205997e+00 23 -6.98435990e+00 5.62892995e+00 4.77452438e+00 | -6.98435990e+00 5.62892995e+00 4.77452438e+00 24 -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 | -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 25 4.57248050e+00 7.40248821e+00 -5.52737302e+00 | 4.57248050e+00 7.40248821e+00 -5.52737302e+00 26 6.79293672e+00 -5.99486751e+00 4.46205997e+00 | 6.79293672e+00 -5.99486751e+00 4.46205997e+00 27 -6.98435990e+00 5.62892995e+00 4.77452438e+00 | -6.98435990e+00 5.62892995e+00 4.77452438e+00 28 -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 | -4.38105732e+00 -7.03655065e+00 -3.70921133e+00 29 4.57248050e+00 7.40248821e+00 -5.52737302e+00 | 4.57248050e+00 7.40248821e+00 -5.52737302e+00 30 6.79293672e+00 -5.99486751e+00 4.46205997e+00 | 6.79293672e+00 -5.99486751e+00 4.46205997e+00 31 -6.98435990e+00 5.62892995e+00 4.77452438e+00 | -6.98435990e+00 5.62892995e+00 4.77452438e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.7385315995483284 2^p V(r_1,...,r_N) = 2.7385315995483444 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 -1.22456448e+00 -4.85872821e+00 -9.58489094e+00 | -1.22456448e+00 -4.85872821e+00 -9.58489094e+00 1 3.40979106e+00 4.12431291e+00 -9.62618952e+00 | 3.40979106e+00 4.12431291e+00 -9.62618952e+00 2 1.44353076e+00 -3.44688343e+00 8.50630551e+00 | 1.44353076e+00 -3.44688343e+00 8.50630551e+00 3 -3.62875734e+00 4.18129874e+00 1.07047750e+01 | -3.62875734e+00 4.18129874e+00 1.07047750e+01 4 -1.22456448e+00 -4.85872821e+00 -9.58489094e+00 | -1.22456448e+00 -4.85872821e+00 -9.58489094e+00 5 3.40979106e+00 4.12431291e+00 -9.62618952e+00 | 3.40979106e+00 4.12431291e+00 -9.62618952e+00 6 1.44353076e+00 -3.44688343e+00 8.50630551e+00 | 1.44353076e+00 -3.44688343e+00 8.50630551e+00 7 -3.62875734e+00 4.18129874e+00 1.07047750e+01 | -3.62875734e+00 4.18129874e+00 1.07047750e+01 8 -1.22456448e+00 -4.85872821e+00 -9.58489094e+00 | -1.22456448e+00 -4.85872821e+00 -9.58489094e+00 9 3.40979106e+00 4.12431291e+00 -9.62618952e+00 | 3.40979106e+00 4.12431291e+00 -9.62618952e+00 10 1.44353076e+00 -3.44688343e+00 8.50630551e+00 | 1.44353076e+00 -3.44688343e+00 8.50630551e+00 11 -3.62875734e+00 4.18129874e+00 1.07047750e+01 | -3.62875734e+00 4.18129874e+00 1.07047750e+01 12 -1.22456448e+00 -4.85872821e+00 -9.58489094e+00 | -1.22456448e+00 -4.85872821e+00 -9.58489094e+00 13 3.40979106e+00 4.12431291e+00 -9.62618952e+00 | 3.40979106e+00 4.12431291e+00 -9.62618952e+00 14 1.44353076e+00 -3.44688343e+00 8.50630551e+00 | 1.44353076e+00 -3.44688343e+00 8.50630551e+00 15 -3.62875734e+00 4.18129874e+00 1.07047750e+01 | -3.62875734e+00 4.18129874e+00 1.07047750e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.316471231480895 2^p V(r_1,...,r_N) = -13.316471231480886 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 -6.48154528e-01 -6.18099736e+00 -2.06195150e+00 | -6.48154528e-01 -6.18099736e+00 -2.06195150e+00 1 1.12978911e+00 6.88497307e+00 -1.32384907e+00 | 1.12978911e+00 6.88497307e+00 -1.32384907e+00 2 4.85807189e-01 -6.40417376e+00 1.98081961e+00 | 4.85807189e-01 -6.40417376e+00 1.98081961e+00 3 -9.67441771e-01 5.70019805e+00 1.40498096e+00 | -9.67441771e-01 5.70019805e+00 1.40498096e+00 4 -6.48154528e-01 -6.18099736e+00 -2.06195150e+00 | -6.48154528e-01 -6.18099736e+00 -2.06195150e+00 5 1.12978911e+00 6.88497307e+00 -1.32384907e+00 | 1.12978911e+00 6.88497307e+00 -1.32384907e+00 6 4.85807189e-01 -6.40417376e+00 1.98081961e+00 | 4.85807189e-01 -6.40417376e+00 1.98081961e+00 7 -9.67441771e-01 5.70019805e+00 1.40498096e+00 | -9.67441771e-01 5.70019805e+00 1.40498096e+00 8 -6.48154528e-01 -6.18099736e+00 -2.06195150e+00 | -6.48154528e-01 -6.18099736e+00 -2.06195150e+00 9 1.12978911e+00 6.88497307e+00 -1.32384907e+00 | 1.12978911e+00 6.88497307e+00 -1.32384907e+00 10 4.85807189e-01 -6.40417376e+00 1.98081961e+00 | 4.85807189e-01 -6.40417376e+00 1.98081961e+00 11 -9.67441771e-01 5.70019805e+00 1.40498096e+00 | -9.67441771e-01 5.70019805e+00 1.40498096e+00 12 -6.48154528e-01 -6.18099736e+00 -2.06195150e+00 | -6.48154528e-01 -6.18099736e+00 -2.06195150e+00 13 1.12978911e+00 6.88497307e+00 -1.32384907e+00 | 1.12978911e+00 6.88497307e+00 -1.32384907e+00 14 4.85807189e-01 -6.40417376e+00 1.98081961e+00 | 4.85807189e-01 -6.40417376e+00 1.98081961e+00 15 -9.67441771e-01 5.70019805e+00 1.40498096e+00 | -9.67441771e-01 5.70019805e+00 1.40498096e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.963261048668272 2^p V(r_1,...,r_N) = -6.963261048668266 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 1.07652503e+00 -7.24796812e+00 -5.40473153e+00 | 1.07652503e+00 -7.24796812e+00 -5.40473153e+00 1 -2.26617258e+00 4.18673484e+00 -3.85318028e+00 | -2.26617258e+00 4.18673484e+00 -3.85318028e+00 2 1.87889440e-01 -3.82428492e+00 3.55477212e+00 | 1.87889440e-01 -3.82428492e+00 3.55477212e+00 3 1.00175811e+00 6.88551819e+00 5.70313969e+00 | 1.00175811e+00 6.88551819e+00 5.70313969e+00 4 1.07652503e+00 -7.24796812e+00 -5.40473153e+00 | 1.07652503e+00 -7.24796812e+00 -5.40473153e+00 5 -2.26617258e+00 4.18673484e+00 -3.85318028e+00 | -2.26617258e+00 4.18673484e+00 -3.85318028e+00 6 1.87889440e-01 -3.82428492e+00 3.55477212e+00 | 1.87889440e-01 -3.82428492e+00 3.55477212e+00 7 1.00175811e+00 6.88551819e+00 5.70313969e+00 | 1.00175811e+00 6.88551819e+00 5.70313969e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.2960079778551394 2^p V(r_1,...,r_N) = -2.2960079778551274 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 -9.03990212e+00 1.66070863e+00 -3.98587971e+00 | -9.03990212e+00 1.66070863e+00 -3.98587971e+00 1 8.37059419e+00 -2.04577226e+00 -3.02033620e+00 | 8.37059419e+00 -2.04577226e+00 -3.02033620e+00 2 9.07739713e+00 2.77858032e+00 3.45713502e+00 | 9.07739713e+00 2.77858032e+00 3.45713502e+00 3 -8.40808920e+00 -2.39351668e+00 3.54908090e+00 | -8.40808920e+00 -2.39351668e+00 3.54908090e+00 4 -9.03990212e+00 1.66070863e+00 -3.98587971e+00 | -9.03990212e+00 1.66070863e+00 -3.98587971e+00 5 8.37059419e+00 -2.04577226e+00 -3.02033620e+00 | 8.37059419e+00 -2.04577226e+00 -3.02033620e+00 6 9.07739713e+00 2.77858032e+00 3.45713502e+00 | 9.07739713e+00 2.77858032e+00 3.45713502e+00 7 -8.40808920e+00 -2.39351668e+00 3.54908090e+00 | -8.40808920e+00 -2.39351668e+00 3.54908090e+00 8 -9.03990212e+00 1.66070863e+00 -3.98587971e+00 | -9.03990212e+00 1.66070863e+00 -3.98587971e+00 9 8.37059419e+00 -2.04577226e+00 -3.02033620e+00 | 8.37059419e+00 -2.04577226e+00 -3.02033620e+00 10 9.07739713e+00 2.77858032e+00 3.45713502e+00 | 9.07739713e+00 2.77858032e+00 3.45713502e+00 11 -8.40808920e+00 -2.39351668e+00 3.54908090e+00 | -8.40808920e+00 -2.39351668e+00 3.54908090e+00 12 -9.03990212e+00 1.66070863e+00 -3.98587971e+00 | -9.03990212e+00 1.66070863e+00 -3.98587971e+00 13 8.37059419e+00 -2.04577226e+00 -3.02033620e+00 | 8.37059419e+00 -2.04577226e+00 -3.02033620e+00 14 9.07739713e+00 2.77858032e+00 3.45713502e+00 | 9.07739713e+00 2.77858032e+00 3.45713502e+00 15 -8.40808920e+00 -2.39351668e+00 3.54908090e+00 | -8.40808920e+00 -2.39351668e+00 3.54908090e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.10031991615505 2^p V(r_1,...,r_N) = 9.10031991615506 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 -1.46560994e+01 5.37071577e+00 -1.25314712e+01 | -1.46560994e+01 5.37071577e+00 -1.25314712e+01 1 1.24003123e+01 -9.58795302e+00 -1.17228707e+01 | 1.24003123e+01 -9.58795302e+00 -1.17228707e+01 2 1.34590384e+01 1.15383705e+01 1.18803632e+01 | 1.34590384e+01 1.15383705e+01 1.18803632e+01 3 -1.12032512e+01 -7.32113330e+00 1.23739787e+01 | -1.12032512e+01 -7.32113330e+00 1.23739787e+01 4 -1.46560994e+01 5.37071577e+00 -1.25314712e+01 | -1.46560994e+01 5.37071577e+00 -1.25314712e+01 5 1.24003123e+01 -9.58795302e+00 -1.17228707e+01 | 1.24003123e+01 -9.58795302e+00 -1.17228707e+01 6 1.34590384e+01 1.15383705e+01 1.18803632e+01 | 1.34590384e+01 1.15383705e+01 1.18803632e+01 7 -1.12032512e+01 -7.32113330e+00 1.23739787e+01 | -1.12032512e+01 -7.32113330e+00 1.23739787e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.106979295400909 2^p V(r_1,...,r_N) = -6.106979295400909 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 -4.03380482e+00 -5.48225352e+00 9.84396629e-01 | -4.03380482e+00 -5.48225352e+00 9.84396629e-01 1 4.59408598e+00 5.83487191e+00 2.96061234e+00 | 4.59408598e+00 5.83487191e+00 2.96061234e+00 2 6.59779495e+00 -6.08558737e+00 -1.67765107e+00 | 6.59779495e+00 -6.08558737e+00 -1.67765107e+00 3 -7.15807610e+00 5.73296898e+00 -2.26735790e+00 | -7.15807610e+00 5.73296898e+00 -2.26735790e+00 4 -4.03380482e+00 -5.48225352e+00 9.84396629e-01 | -4.03380482e+00 -5.48225352e+00 9.84396629e-01 5 4.59408598e+00 5.83487191e+00 2.96061234e+00 | 4.59408598e+00 5.83487191e+00 2.96061234e+00 6 6.59779495e+00 -6.08558737e+00 -1.67765107e+00 | 6.59779495e+00 -6.08558737e+00 -1.67765107e+00 7 -7.15807610e+00 5.73296898e+00 -2.26735790e+00 | -7.15807610e+00 5.73296898e+00 -2.26735790e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 34.88271069302667 2^p V(r_1,...,r_N) = 34.88271069302659 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 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 | 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 1 -1.32254342e+01 2.12649528e+01 -3.26316718e+00 | -1.32254342e+01 2.12649528e+01 -3.26316718e+00 2 -2.76563116e+01 -1.15601631e+01 9.32963830e+00 | -2.76563116e+01 -1.15601631e+01 9.32963830e+00 3 1.78939708e+01 2.44074021e+00 9.30155908e+00 | 1.78939708e+01 2.44074021e+00 9.30155908e+00 4 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 | 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 5 -1.32254342e+01 2.12649528e+01 -3.26316718e+00 | -1.32254342e+01 2.12649528e+01 -3.26316718e+00 6 -2.76563116e+01 -1.15601631e+01 9.32963830e+00 | -2.76563116e+01 -1.15601631e+01 9.32963830e+00 7 1.78939708e+01 2.44074021e+00 9.30155908e+00 | 1.78939708e+01 2.44074021e+00 9.30155908e+00 8 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 | 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 9 -1.32254342e+01 2.12649528e+01 -3.26316718e+00 | -1.32254342e+01 2.12649528e+01 -3.26316718e+00 10 -2.76563116e+01 -1.15601631e+01 9.32963830e+00 | -2.76563116e+01 -1.15601631e+01 9.32963830e+00 11 1.78939708e+01 2.44074021e+00 9.30155908e+00 | 1.78939708e+01 2.44074021e+00 9.30155908e+00 12 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 | 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 13 -1.32254342e+01 2.12649528e+01 -3.26316718e+00 | -1.32254342e+01 2.12649528e+01 -3.26316718e+00 14 -2.76563116e+01 -1.15601631e+01 9.32963830e+00 | -2.76563116e+01 -1.15601631e+01 9.32963830e+00 15 1.78939708e+01 2.44074021e+00 9.30155908e+00 | 1.78939708e+01 2.44074021e+00 9.30155908e+00 16 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 | 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 17 -1.32254342e+01 2.12649528e+01 -3.26316718e+00 | -1.32254342e+01 2.12649528e+01 -3.26316718e+00 18 -2.76563116e+01 -1.15601631e+01 9.32963830e+00 | -2.76563116e+01 -1.15601631e+01 9.32963830e+00 19 1.78939708e+01 2.44074021e+00 9.30155908e+00 | 1.78939708e+01 2.44074021e+00 9.30155908e+00 20 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 | 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 21 -1.32254342e+01 2.12649528e+01 -3.26316718e+00 | -1.32254342e+01 2.12649528e+01 -3.26316718e+00 22 -2.76563116e+01 -1.15601631e+01 9.32963830e+00 | -2.76563116e+01 -1.15601631e+01 9.32963830e+00 23 1.78939708e+01 2.44074021e+00 9.30155908e+00 | 1.78939708e+01 2.44074021e+00 9.30155908e+00 24 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 | 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 25 -1.32254342e+01 2.12649528e+01 -3.26316718e+00 | -1.32254342e+01 2.12649528e+01 -3.26316718e+00 26 -2.76563116e+01 -1.15601631e+01 9.32963830e+00 | -2.76563116e+01 -1.15601631e+01 9.32963830e+00 27 1.78939708e+01 2.44074021e+00 9.30155908e+00 | 1.78939708e+01 2.44074021e+00 9.30155908e+00 28 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 | 2.29877750e+01 -1.21455300e+01 -1.53680302e+01 29 -1.32254342e+01 2.12649528e+01 -3.26316718e+00 | -1.32254342e+01 2.12649528e+01 -3.26316718e+00 30 -2.76563116e+01 -1.15601631e+01 9.32963830e+00 | -2.76563116e+01 -1.15601631e+01 9.32963830e+00 31 1.78939708e+01 2.44074021e+00 9.30155908e+00 | 1.78939708e+01 2.44074021e+00 9.30155908e+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)) = -29.13646628488519 2^p V(r_1,...,r_N) = -29.136466284885167 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 -7.41201216e+00 -6.30155902e+00 -9.67912390e+00 | -7.41201216e+00 -6.30155902e+00 -9.67912390e+00 1 5.71209977e+00 7.53447005e+00 -6.64117223e+00 | 5.71209977e+00 7.53447005e+00 -6.64117223e+00 2 9.11471184e+00 -4.87198556e+00 9.07397842e+00 | 9.11471184e+00 -4.87198556e+00 9.07397842e+00 3 -7.41479945e+00 3.63907452e+00 7.24631771e+00 | -7.41479945e+00 3.63907452e+00 7.24631771e+00 4 -7.41201216e+00 -6.30155902e+00 -9.67912390e+00 | -7.41201216e+00 -6.30155902e+00 -9.67912390e+00 5 5.71209977e+00 7.53447005e+00 -6.64117223e+00 | 5.71209977e+00 7.53447005e+00 -6.64117223e+00 6 9.11471184e+00 -4.87198556e+00 9.07397842e+00 | 9.11471184e+00 -4.87198556e+00 9.07397842e+00 7 -7.41479945e+00 3.63907452e+00 7.24631771e+00 | -7.41479945e+00 3.63907452e+00 7.24631771e+00 8 -7.41201216e+00 -6.30155902e+00 -9.67912390e+00 | -7.41201216e+00 -6.30155902e+00 -9.67912390e+00 9 5.71209977e+00 7.53447005e+00 -6.64117223e+00 | 5.71209977e+00 7.53447005e+00 -6.64117223e+00 10 9.11471184e+00 -4.87198556e+00 9.07397842e+00 | 9.11471184e+00 -4.87198556e+00 9.07397842e+00 11 -7.41479945e+00 3.63907452e+00 7.24631771e+00 | -7.41479945e+00 3.63907452e+00 7.24631771e+00 12 -7.41201216e+00 -6.30155902e+00 -9.67912390e+00 | -7.41201216e+00 -6.30155902e+00 -9.67912390e+00 13 5.71209977e+00 7.53447005e+00 -6.64117223e+00 | 5.71209977e+00 7.53447005e+00 -6.64117223e+00 14 9.11471184e+00 -4.87198556e+00 9.07397842e+00 | 9.11471184e+00 -4.87198556e+00 9.07397842e+00 15 -7.41479945e+00 3.63907452e+00 7.24631771e+00 | -7.41479945e+00 3.63907452e+00 7.24631771e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.27469716561017 2^p V(r_1,...,r_N) = 44.27469716561024 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 3.61175170e+01 -2.17862190e+01 2.33961383e+01 | 3.61175170e+01 -2.17862190e+01 2.33961383e+01 1 -9.55887472e+00 5.47281011e+01 2.53151124e+01 | -9.55887472e+00 5.47281011e+01 2.53151124e+01 2 -2.12672445e+01 -3.76283915e+01 -5.37148626e+01 | -2.12672445e+01 -3.76283915e+01 -5.37148626e+01 3 -5.29139779e+00 4.68650941e+00 5.00361187e+00 | -5.29139779e+00 4.68650941e+00 5.00361187e+00 4 3.61175170e+01 -2.17862190e+01 2.33961383e+01 | 3.61175170e+01 -2.17862190e+01 2.33961383e+01 5 -9.55887472e+00 5.47281011e+01 2.53151124e+01 | -9.55887472e+00 5.47281011e+01 2.53151124e+01 6 -2.12672445e+01 -3.76283915e+01 -5.37148626e+01 | -2.12672445e+01 -3.76283915e+01 -5.37148626e+01 7 -5.29139779e+00 4.68650941e+00 5.00361187e+00 | -5.29139779e+00 4.68650941e+00 5.00361187e+00 8 3.61175170e+01 -2.17862190e+01 2.33961383e+01 | 3.61175170e+01 -2.17862190e+01 2.33961383e+01 9 -9.55887472e+00 5.47281011e+01 2.53151124e+01 | -9.55887472e+00 5.47281011e+01 2.53151124e+01 10 -2.12672445e+01 -3.76283915e+01 -5.37148626e+01 | -2.12672445e+01 -3.76283915e+01 -5.37148626e+01 11 -5.29139779e+00 4.68650941e+00 5.00361187e+00 | -5.29139779e+00 4.68650941e+00 5.00361187e+00 12 3.61175170e+01 -2.17862190e+01 2.33961383e+01 | 3.61175170e+01 -2.17862190e+01 2.33961383e+01 13 -9.55887472e+00 5.47281011e+01 2.53151124e+01 | -9.55887472e+00 5.47281011e+01 2.53151124e+01 14 -2.12672445e+01 -3.76283915e+01 -5.37148626e+01 | -2.12672445e+01 -3.76283915e+01 -5.37148626e+01 15 -5.29139779e+00 4.68650941e+00 5.00361187e+00 | -5.29139779e+00 4.68650941e+00 5.00361187e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.762847733807642 2^p V(r_1,...,r_N) = -7.762847733807642 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 1.14803010e+01 -8.91269694e+00 -1.50077477e+01 | 1.14803010e+01 -8.91269694e+00 -1.50077477e+01 1 -6.71486069e+00 1.17541199e+01 -9.83985555e+00 | -6.71486069e+00 1.17541199e+01 -9.83985555e+00 2 -1.06082334e+01 -1.06989007e+01 1.61211790e+01 | -1.06082334e+01 -1.06989007e+01 1.61211790e+01 3 5.84279308e+00 7.85747771e+00 8.72642418e+00 | 5.84279308e+00 7.85747771e+00 8.72642418e+00 4 1.14803010e+01 -8.91269694e+00 -1.50077477e+01 | 1.14803010e+01 -8.91269694e+00 -1.50077477e+01 5 -6.71486069e+00 1.17541199e+01 -9.83985555e+00 | -6.71486069e+00 1.17541199e+01 -9.83985555e+00 6 -1.06082334e+01 -1.06989007e+01 1.61211790e+01 | -1.06082334e+01 -1.06989007e+01 1.61211790e+01 7 5.84279308e+00 7.85747771e+00 8.72642418e+00 | 5.84279308e+00 7.85747771e+00 8.72642418e+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)) = 21.75060917420228 2^p V(r_1,...,r_N) = 21.750609174202317 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 -1.72973863e+01 -2.81156978e+01 3.60724442e+01 | -1.72973863e+01 -2.81156978e+01 3.60724442e+01 1 1.10991519e+01 5.93807628e+00 1.24307331e+01 | 1.10991519e+01 5.93807628e+00 1.24307331e+01 2 2.44125111e+01 -1.33380463e+01 -1.94035283e+01 | 2.44125111e+01 -1.33380463e+01 -1.94035283e+01 3 -1.82142766e+01 3.55156679e+01 -2.90996490e+01 | -1.82142766e+01 3.55156679e+01 -2.90996490e+01 4 -1.72973863e+01 -2.81156978e+01 3.60724442e+01 | -1.72973863e+01 -2.81156978e+01 3.60724442e+01 5 1.10991519e+01 5.93807628e+00 1.24307331e+01 | 1.10991519e+01 5.93807628e+00 1.24307331e+01 6 2.44125111e+01 -1.33380463e+01 -1.94035283e+01 | 2.44125111e+01 -1.33380463e+01 -1.94035283e+01 7 -1.82142766e+01 3.55156679e+01 -2.90996490e+01 | -1.82142766e+01 3.55156679e+01 -2.90996490e+01 8 -1.72973863e+01 -2.81156978e+01 3.60724442e+01 | -1.72973863e+01 -2.81156978e+01 3.60724442e+01 9 1.10991519e+01 5.93807628e+00 1.24307331e+01 | 1.10991519e+01 5.93807628e+00 1.24307331e+01 10 2.44125111e+01 -1.33380463e+01 -1.94035283e+01 | 2.44125111e+01 -1.33380463e+01 -1.94035283e+01 11 -1.82142766e+01 3.55156679e+01 -2.90996490e+01 | -1.82142766e+01 3.55156679e+01 -2.90996490e+01 12 -1.72973863e+01 -2.81156978e+01 3.60724442e+01 | -1.72973863e+01 -2.81156978e+01 3.60724442e+01 13 1.10991519e+01 5.93807628e+00 1.24307331e+01 | 1.10991519e+01 5.93807628e+00 1.24307331e+01 14 2.44125111e+01 -1.33380463e+01 -1.94035283e+01 | 2.44125111e+01 -1.33380463e+01 -1.94035283e+01 15 -1.82142766e+01 3.55156679e+01 -2.90996490e+01 | -1.82142766e+01 3.55156679e+01 -2.90996490e+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)) = -11.86065905529227 2^p V(r_1,...,r_N) = -11.86065905529228 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 -9.64956458e+00 -3.18983494e+00 -4.96980262e+00 | -9.64956458e+00 -3.18983494e+00 -4.96980262e+00 1 1.06300710e+01 2.95942454e+00 -6.40640950e+00 | 1.06300710e+01 2.95942454e+00 -6.40640950e+00 2 1.20797120e+01 8.51343625e+00 5.52057338e+00 | 1.20797120e+01 8.51343625e+00 5.52057338e+00 3 -1.30602184e+01 -8.28302585e+00 5.85563874e+00 | -1.30602184e+01 -8.28302585e+00 5.85563874e+00 4 -9.64956458e+00 -3.18983494e+00 -4.96980262e+00 | -9.64956458e+00 -3.18983494e+00 -4.96980262e+00 5 1.06300710e+01 2.95942454e+00 -6.40640950e+00 | 1.06300710e+01 2.95942454e+00 -6.40640950e+00 6 1.20797120e+01 8.51343625e+00 5.52057338e+00 | 1.20797120e+01 8.51343625e+00 5.52057338e+00 7 -1.30602184e+01 -8.28302585e+00 5.85563874e+00 | -1.30602184e+01 -8.28302585e+00 5.85563874e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -13.647067076230291 2^p V(r_1,...,r_N) = -13.647067076230293 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 -5.57313855e+00 -8.81786655e+00 3.38340883e+00 | -5.57313855e+00 -8.81786655e+00 3.38340883e+00 1 8.07226853e+00 1.04590111e+01 -3.47131878e+00 | 8.07226853e+00 1.04590111e+01 -3.47131878e+00 2 3.57060763e+00 -9.83423348e+00 5.92049158e+00 | 3.57060763e+00 -9.83423348e+00 5.92049158e+00 3 -6.06973760e+00 8.19308890e+00 -5.83258163e+00 | -6.06973760e+00 8.19308890e+00 -5.83258163e+00 4 -5.57313855e+00 -8.81786655e+00 3.38340883e+00 | -5.57313855e+00 -8.81786655e+00 3.38340883e+00 5 8.07226853e+00 1.04590111e+01 -3.47131878e+00 | 8.07226853e+00 1.04590111e+01 -3.47131878e+00 6 3.57060763e+00 -9.83423348e+00 5.92049158e+00 | 3.57060763e+00 -9.83423348e+00 5.92049158e+00 7 -6.06973760e+00 8.19308890e+00 -5.83258163e+00 | -6.06973760e+00 8.19308890e+00 -5.83258163e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = TTT (Configuration in file "config-CoCrFeMnNi-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)) = 338.6742946702933 2^p V(r_1,...,r_N) = 338.6742946702866 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 1.27095106e+01 -4.63970574e-01 -8.21772673e+00 | 1.27095106e+01 -4.63970574e-01 -8.21772673e+00 1 -7.20171335e+00 -1.45650039e+00 -5.35995348e+00 | -7.20171335e+00 -1.45650039e+00 -5.35995348e+00 2 4.90621582e+00 4.09462981e+00 -6.01606898e+00 | 4.90621582e+00 4.09462981e+00 -6.01606898e+00 3 -4.44157077e+00 -4.62305164e+00 5.72134587e+00 | -4.44157077e+00 -4.62305164e+00 5.72134587e+00 4 -1.09913411e+01 -2.09296798e+01 8.10077116e+00 | -1.09913411e+01 -2.09296798e+01 8.10077116e+00 5 1.85259212e+01 1.29962342e+01 -2.46732991e+01 | 1.85259212e+01 1.29962342e+01 -2.46732991e+01 6 -2.33597409e+00 -8.75099902e+00 2.51372955e+01 | -2.33597409e+00 -8.75099902e+00 2.51372955e+01 7 -5.54183219e+00 -7.05423550e+00 2.48424371e+01 | -5.54183219e+00 -7.05423550e+00 2.48424371e+01 8 1.17185179e+01 -1.92251254e+01 -5.78412846e+00 | 1.17185179e+01 -1.92251254e+01 -5.78412846e+00 9 1.59193373e+01 6.03198794e+00 8.97588837e+00 | 1.59193373e+01 6.03198794e+00 8.97588837e+00 10 -9.08713339e+00 6.31706370e+00 4.09036741e+00 | -9.08713339e+00 6.31706370e+00 4.09036741e+00 11 5.24061929e+00 3.20855918e+00 7.67988302e+00 | 5.24061929e+00 3.20855918e+00 7.67988302e+00 12 1.22847235e+00 8.94716663e+00 -7.56616382e+00 | 1.22847235e+00 8.94716663e+00 -7.56616382e+00 13 -1.70480695e+01 2.73733226e+01 -2.54032043e+01 | -1.70480695e+01 2.73733226e+01 -2.54032043e+01 14 -1.01491185e+00 -2.50122552e+01 2.13512796e+01 | -1.01491185e+00 -2.50122552e+01 2.13512796e+01 15 -1.60728197e+00 1.09143060e+01 -6.63685251e+00 | -1.60728197e+00 1.09143060e+01 -6.63685251e+00 16 -1.04725696e+01 -9.64914580e-01 -1.42185358e+01 | -1.04725696e+01 -9.64914580e-01 -1.42185358e+01 17 5.52108427e-01 -2.77737938e+00 -6.52696641e+00 | 5.52108427e-01 -2.77737938e+00 -6.52696641e+00 18 5.62149728e+00 1.05034621e+01 1.25840442e+01 | 5.62149728e+00 1.05034621e+01 1.25840442e+01 19 1.36970662e+01 4.34754781e+00 2.70358452e+01 | 1.36970662e+01 4.34754781e+00 2.70358452e+01 20 -4.37660425e-01 1.54933715e+00 5.75822915e-01 | -4.37660425e-01 1.54933715e+00 5.75822915e-01 21 -1.39326004e+01 2.64935513e+00 -1.84747738e+01 | -1.39326004e+01 2.64935513e+00 -1.84747738e+01 22 -7.90298762e+00 -1.13027438e+01 2.10747784e+00 | -7.90298762e+00 -1.13027438e+01 2.10747784e+00 23 1.62919579e+01 3.95918911e+00 -1.34815003e+01 | 1.62919579e+01 3.95918911e+00 -1.34815003e+01 24 1.02597036e+01 -1.21289020e+01 -1.96710838e+01 | 1.02597036e+01 -1.21289020e+01 -1.96710838e+01 25 1.09832323e+01 -1.30164322e+01 -5.47096098e+00 | 1.09832323e+01 -1.30164322e+01 -5.47096098e+00 26 -8.66392213e+00 8.99618711e+00 -9.75932438e-01 | -8.66392213e+00 8.99618711e+00 -9.75932438e-01 27 -2.89372888e+00 1.28196041e+01 6.46639757e+00 | -2.89372888e+00 1.28196041e+01 6.46639757e+00 28 -3.11862651e+01 -2.51772645e+01 3.23553907e+00 | -3.11862651e+01 -2.51772645e+01 3.23553907e+00 29 2.39636611e+01 3.17071448e+01 -1.79257280e+01 | 2.39636611e+01 3.17071448e+01 -1.79257280e+01 30 -7.01718817e+00 -9.53568789e+00 1.44422238e+01 | -7.01718817e+00 -9.53568789e+00 1.44422238e+01 31 -9.84107079e+00 6.00404451e+00 1.40562602e+01 | -9.84107079e+00 6.00404451e+00 1.40562602e+01 32 1.27095106e+01 -4.63970574e-01 -8.21772673e+00 | 1.27095106e+01 -4.63970574e-01 -8.21772673e+00 33 -7.20171335e+00 -1.45650039e+00 -5.35995348e+00 | -7.20171335e+00 -1.45650039e+00 -5.35995348e+00 34 4.90621582e+00 4.09462981e+00 -6.01606898e+00 | 4.90621582e+00 4.09462981e+00 -6.01606898e+00 35 -4.44157077e+00 -4.62305164e+00 5.72134587e+00 | -4.44157077e+00 -4.62305164e+00 5.72134587e+00 36 -1.09913411e+01 -2.09296798e+01 8.10077116e+00 | -1.09913411e+01 -2.09296798e+01 8.10077116e+00 37 1.85259212e+01 1.29962342e+01 -2.46732991e+01 | 1.85259212e+01 1.29962342e+01 -2.46732991e+01 38 -2.33597409e+00 -8.75099902e+00 2.51372955e+01 | -2.33597409e+00 -8.75099902e+00 2.51372955e+01 39 -5.54183219e+00 -7.05423550e+00 2.48424371e+01 | -5.54183219e+00 -7.05423550e+00 2.48424371e+01 40 1.17185179e+01 -1.92251254e+01 -5.78412846e+00 | 1.17185179e+01 -1.92251254e+01 -5.78412846e+00 41 1.59193373e+01 6.03198794e+00 8.97588837e+00 | 1.59193373e+01 6.03198794e+00 8.97588837e+00 42 -9.08713339e+00 6.31706370e+00 4.09036741e+00 | -9.08713339e+00 6.31706370e+00 4.09036741e+00 43 5.24061929e+00 3.20855918e+00 7.67988302e+00 | 5.24061929e+00 3.20855918e+00 7.67988302e+00 44 1.22847235e+00 8.94716663e+00 -7.56616382e+00 | 1.22847235e+00 8.94716663e+00 -7.56616382e+00 45 -1.70480695e+01 2.73733226e+01 -2.54032043e+01 | -1.70480695e+01 2.73733226e+01 -2.54032043e+01 46 -1.01491185e+00 -2.50122552e+01 2.13512796e+01 | -1.01491185e+00 -2.50122552e+01 2.13512796e+01 47 -1.60728197e+00 1.09143060e+01 -6.63685251e+00 | -1.60728197e+00 1.09143060e+01 -6.63685251e+00 48 -1.04725696e+01 -9.64914580e-01 -1.42185358e+01 | -1.04725696e+01 -9.64914580e-01 -1.42185358e+01 49 5.52108427e-01 -2.77737938e+00 -6.52696641e+00 | 5.52108427e-01 -2.77737938e+00 -6.52696641e+00 50 5.62149728e+00 1.05034621e+01 1.25840442e+01 | 5.62149728e+00 1.05034621e+01 1.25840442e+01 51 1.36970662e+01 4.34754781e+00 2.70358452e+01 | 1.36970662e+01 4.34754781e+00 2.70358452e+01 52 -4.37660425e-01 1.54933715e+00 5.75822915e-01 | -4.37660425e-01 1.54933715e+00 5.75822915e-01 53 -1.39326004e+01 2.64935513e+00 -1.84747738e+01 | -1.39326004e+01 2.64935513e+00 -1.84747738e+01 54 -7.90298762e+00 -1.13027438e+01 2.10747784e+00 | -7.90298762e+00 -1.13027438e+01 2.10747784e+00 55 1.62919579e+01 3.95918911e+00 -1.34815003e+01 | 1.62919579e+01 3.95918911e+00 -1.34815003e+01 56 1.02597036e+01 -1.21289020e+01 -1.96710838e+01 | 1.02597036e+01 -1.21289020e+01 -1.96710838e+01 57 1.09832323e+01 -1.30164322e+01 -5.47096098e+00 | 1.09832323e+01 -1.30164322e+01 -5.47096098e+00 58 -8.66392213e+00 8.99618711e+00 -9.75932438e-01 | -8.66392213e+00 8.99618711e+00 -9.75932438e-01 59 -2.89372888e+00 1.28196041e+01 6.46639757e+00 | -2.89372888e+00 1.28196041e+01 6.46639757e+00 60 -3.11862651e+01 -2.51772645e+01 3.23553907e+00 | -3.11862651e+01 -2.51772645e+01 3.23553907e+00 61 2.39636611e+01 3.17071448e+01 -1.79257280e+01 | 2.39636611e+01 3.17071448e+01 -1.79257280e+01 62 -7.01718817e+00 -9.53568789e+00 1.44422238e+01 | -7.01718817e+00 -9.53568789e+00 1.44422238e+01 63 -9.84107079e+00 6.00404451e+00 1.40562602e+01 | -9.84107079e+00 6.00404451e+00 1.40562602e+01 64 1.27095106e+01 -4.63970574e-01 -8.21772673e+00 | 1.27095106e+01 -4.63970574e-01 -8.21772673e+00 65 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-2.54032043e+01 206 -1.01491185e+00 -2.50122552e+01 2.13512796e+01 | -1.01491185e+00 -2.50122552e+01 2.13512796e+01 207 -1.60728197e+00 1.09143060e+01 -6.63685251e+00 | -1.60728197e+00 1.09143060e+01 -6.63685251e+00 208 -1.04725696e+01 -9.64914580e-01 -1.42185358e+01 | -1.04725696e+01 -9.64914580e-01 -1.42185358e+01 209 5.52108427e-01 -2.77737938e+00 -6.52696641e+00 | 5.52108427e-01 -2.77737938e+00 -6.52696641e+00 210 5.62149728e+00 1.05034621e+01 1.25840442e+01 | 5.62149728e+00 1.05034621e+01 1.25840442e+01 211 1.36970662e+01 4.34754781e+00 2.70358452e+01 | 1.36970662e+01 4.34754781e+00 2.70358452e+01 212 -4.37660425e-01 1.54933715e+00 5.75822915e-01 | -4.37660425e-01 1.54933715e+00 5.75822915e-01 213 -1.39326004e+01 2.64935513e+00 -1.84747738e+01 | -1.39326004e+01 2.64935513e+00 -1.84747738e+01 214 -7.90298762e+00 -1.13027438e+01 2.10747784e+00 | -7.90298762e+00 -1.13027438e+01 2.10747784e+00 215 1.62919579e+01 3.95918911e+00 -1.34815003e+01 | 1.62919579e+01 3.95918911e+00 -1.34815003e+01 216 1.02597036e+01 -1.21289020e+01 -1.96710838e+01 | 1.02597036e+01 -1.21289020e+01 -1.96710838e+01 217 1.09832323e+01 -1.30164322e+01 -5.47096098e+00 | 1.09832323e+01 -1.30164322e+01 -5.47096098e+00 218 -8.66392213e+00 8.99618711e+00 -9.75932438e-01 | -8.66392213e+00 8.99618711e+00 -9.75932438e-01 219 -2.89372888e+00 1.28196041e+01 6.46639757e+00 | -2.89372888e+00 1.28196041e+01 6.46639757e+00 220 -3.11862651e+01 -2.51772645e+01 3.23553907e+00 | -3.11862651e+01 -2.51772645e+01 3.23553907e+00 221 2.39636611e+01 3.17071448e+01 -1.79257280e+01 | 2.39636611e+01 3.17071448e+01 -1.79257280e+01 222 -7.01718817e+00 -9.53568789e+00 1.44422238e+01 | -7.01718817e+00 -9.53568789e+00 1.44422238e+01 223 -9.84107079e+00 6.00404451e+00 1.40562602e+01 | -9.84107079e+00 6.00404451e+00 1.40562602e+01 224 1.27095106e+01 -4.63970574e-01 -8.21772673e+00 | 1.27095106e+01 -4.63970574e-01 -8.21772673e+00 225 -7.20171335e+00 -1.45650039e+00 -5.35995348e+00 | -7.20171335e+00 -1.45650039e+00 -5.35995348e+00 226 4.90621582e+00 4.09462981e+00 -6.01606898e+00 | 4.90621582e+00 4.09462981e+00 -6.01606898e+00 227 -4.44157077e+00 -4.62305164e+00 5.72134587e+00 | -4.44157077e+00 -4.62305164e+00 5.72134587e+00 228 -1.09913411e+01 -2.09296798e+01 8.10077116e+00 | -1.09913411e+01 -2.09296798e+01 8.10077116e+00 229 1.85259212e+01 1.29962342e+01 -2.46732991e+01 | 1.85259212e+01 1.29962342e+01 -2.46732991e+01 230 -2.33597409e+00 -8.75099902e+00 2.51372955e+01 | -2.33597409e+00 -8.75099902e+00 2.51372955e+01 231 -5.54183219e+00 -7.05423550e+00 2.48424371e+01 | -5.54183219e+00 -7.05423550e+00 2.48424371e+01 232 1.17185179e+01 -1.92251254e+01 -5.78412846e+00 | 1.17185179e+01 -1.92251254e+01 -5.78412846e+00 233 1.59193373e+01 6.03198794e+00 8.97588837e+00 | 1.59193373e+01 6.03198794e+00 8.97588837e+00 234 -9.08713339e+00 6.31706370e+00 4.09036741e+00 | -9.08713339e+00 6.31706370e+00 4.09036741e+00 235 5.24061929e+00 3.20855918e+00 7.67988302e+00 | 5.24061929e+00 3.20855918e+00 7.67988302e+00 236 1.22847235e+00 8.94716663e+00 -7.56616382e+00 | 1.22847235e+00 8.94716663e+00 -7.56616382e+00 237 -1.70480695e+01 2.73733226e+01 -2.54032043e+01 | -1.70480695e+01 2.73733226e+01 -2.54032043e+01 238 -1.01491185e+00 -2.50122552e+01 2.13512796e+01 | -1.01491185e+00 -2.50122552e+01 2.13512796e+01 239 -1.60728197e+00 1.09143060e+01 -6.63685251e+00 | -1.60728197e+00 1.09143060e+01 -6.63685251e+00 240 -1.04725696e+01 -9.64914580e-01 -1.42185358e+01 | -1.04725696e+01 -9.64914580e-01 -1.42185358e+01 241 5.52108427e-01 -2.77737938e+00 -6.52696641e+00 | 5.52108427e-01 -2.77737938e+00 -6.52696641e+00 242 5.62149728e+00 1.05034621e+01 1.25840442e+01 | 5.62149728e+00 1.05034621e+01 1.25840442e+01 243 1.36970662e+01 4.34754781e+00 2.70358452e+01 | 1.36970662e+01 4.34754781e+00 2.70358452e+01 244 -4.37660425e-01 1.54933715e+00 5.75822915e-01 | -4.37660425e-01 1.54933715e+00 5.75822915e-01 245 -1.39326004e+01 2.64935513e+00 -1.84747738e+01 | -1.39326004e+01 2.64935513e+00 -1.84747738e+01 246 -7.90298762e+00 -1.13027438e+01 2.10747784e+00 | -7.90298762e+00 -1.13027438e+01 2.10747784e+00 247 1.62919579e+01 3.95918911e+00 -1.34815003e+01 | 1.62919579e+01 3.95918911e+00 -1.34815003e+01 248 1.02597036e+01 -1.21289020e+01 -1.96710838e+01 | 1.02597036e+01 -1.21289020e+01 -1.96710838e+01 249 1.09832323e+01 -1.30164322e+01 -5.47096098e+00 | 1.09832323e+01 -1.30164322e+01 -5.47096098e+00 250 -8.66392213e+00 8.99618711e+00 -9.75932438e-01 | -8.66392213e+00 8.99618711e+00 -9.75932438e-01 251 -2.89372888e+00 1.28196041e+01 6.46639757e+00 | -2.89372888e+00 1.28196041e+01 6.46639757e+00 252 -3.11862651e+01 -2.51772645e+01 3.23553907e+00 | -3.11862651e+01 -2.51772645e+01 3.23553907e+00 253 2.39636611e+01 3.17071448e+01 -1.79257280e+01 | 2.39636611e+01 3.17071448e+01 -1.79257280e+01 254 -7.01718817e+00 -9.53568789e+00 1.44422238e+01 | -7.01718817e+00 -9.53568789e+00 1.44422238e+01 255 -9.84107079e+00 6.00404451e+00 1.40562602e+01 | -9.84107079e+00 6.00404451e+00 1.40562602e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = TTF (Configuration in file "config-CoCrFeMnNi-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)) = 208.68872218834153 2^p V(r_1,...,r_N) = 208.68872218834213 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 -1.30756325e+01 1.84836397e+01 -2.56814046e+01 | -1.30756325e+01 1.84836397e+01 -2.56814046e+01 1 1.04436223e+01 -1.59553056e+01 -2.99524252e+01 | 1.04436223e+01 -1.59553056e+01 -2.99524252e+01 2 1.43529259e+01 7.92219527e+00 9.61189838e+00 | 1.43529259e+01 7.92219527e+00 9.61189838e+00 3 -3.09882181e+01 -1.26825855e+01 -1.05950001e+01 | -3.09882181e+01 -1.26825855e+01 -1.05950001e+01 4 1.10605402e+01 1.20618005e+01 -7.30021347e+00 | 1.10605402e+01 1.20618005e+01 -7.30021347e+00 5 5.03165814e+00 -1.55338939e+01 -1.66402495e+01 | 5.03165814e+00 -1.55338939e+01 -1.66402495e+01 6 1.25038190e+00 -6.68377538e-01 -2.27119593e+00 | 1.25038190e+00 -6.68377538e-01 -2.27119593e+00 7 -8.90900264e+00 -2.15098640e+01 -3.99370874e+00 | -8.90900264e+00 -2.15098640e+01 -3.99370874e+00 8 -3.74804467e-01 9.51909457e+00 -1.62620632e+01 | -3.74804467e-01 9.51909457e+00 -1.62620632e+01 9 -8.39615383e-02 -2.48471744e+01 -7.69894142e+00 | -8.39615383e-02 -2.48471744e+01 -7.69894142e+00 10 1.42465076e+01 5.48570097e+01 -1.98846237e+00 | 1.42465076e+01 5.48570097e+01 -1.98846237e+00 11 -6.99722254e+00 -2.11012551e+01 1.73686901e+01 | -6.99722254e+00 -2.11012551e+01 1.73686901e+01 12 -1.73489646e+01 1.18699575e+01 -2.96047558e+01 | -1.73489646e+01 1.18699575e+01 -2.96047558e+01 13 -2.79467539e+00 2.69053710e+00 -8.03621725e+00 | -2.79467539e+00 2.69053710e+00 -8.03621725e+00 14 3.18033484e+01 1.54321344e+01 1.31325969e+01 | 3.18033484e+01 1.54321344e+01 1.31325969e+01 15 -7.59094109e+00 1.49712960e+01 -4.06981645e+00 | -7.59094109e+00 1.49712960e+01 -4.06981645e+00 16 -7.58030739e-01 -1.61410079e+01 1.34607514e+01 | -7.58030739e-01 -1.61410079e+01 1.34607514e+01 17 -2.77341354e+00 -1.46085862e+01 2.52312435e+01 | -2.77341354e+00 -1.46085862e+01 2.52312435e+01 18 -4.20718453e+00 -2.38909687e+00 7.15499037e+00 | -4.20718453e+00 -2.38909687e+00 7.15499037e+00 19 -1.46598978e+00 -1.18458826e+01 1.53062502e+01 | -1.46598978e+00 -1.18458826e+01 1.53062502e+01 20 5.45503330e-01 -2.33122919e+01 -1.40969848e+01 | 5.45503330e-01 -2.33122919e+01 -1.40969848e+01 21 1.16957312e+01 -8.06375309e+00 6.69588757e+00 | 1.16957312e+01 -8.06375309e+00 6.69588757e+00 22 6.84842880e+00 -1.79311604e+00 5.87390236e+00 | 6.84842880e+00 -1.79311604e+00 5.87390236e+00 23 3.61164843e-01 1.38391653e+01 2.46376131e+01 | 3.61164843e-01 1.38391653e+01 2.46376131e+01 24 -6.59708495e+00 -6.91659369e+00 -2.17361646e+01 | -6.59708495e+00 -6.91659369e+00 -2.17361646e+01 25 3.85020324e+01 1.56973239e+01 -3.66308734e+01 | 3.85020324e+01 1.56973239e+01 -3.66308734e+01 26 1.42517697e+01 -8.69782707e+00 1.58352471e+01 | 1.42517697e+01 -8.69782707e+00 1.58352471e+01 27 -3.34051523e+01 2.56135158e+01 3.89158269e+01 | -3.34051523e+01 2.56135158e+01 3.89158269e+01 28 -1.19036177e+01 3.40420807e+00 1.87290847e+01 | -1.19036177e+01 3.40420807e+00 1.87290847e+01 29 7.48278107e+00 9.64211489e+00 -8.63431860e+00 | 7.48278107e+00 9.64211489e+00 -8.63431860e+00 30 -9.99670174e+00 -6.49623475e+00 2.14981708e+01 | -9.99670174e+00 -6.49623475e+00 2.14981708e+01 31 -8.60579760e+00 -3.44114639e+00 1.17406421e+01 | -8.60579760e+00 -3.44114639e+00 1.17406421e+01 32 -1.30756325e+01 1.84836397e+01 -2.56814046e+01 | -1.30756325e+01 1.84836397e+01 -2.56814046e+01 33 1.04436223e+01 -1.59553056e+01 -2.99524252e+01 | 1.04436223e+01 -1.59553056e+01 -2.99524252e+01 34 1.43529259e+01 7.92219527e+00 9.61189838e+00 | 1.43529259e+01 7.92219527e+00 9.61189838e+00 35 -3.09882181e+01 -1.26825855e+01 -1.05950001e+01 | -3.09882181e+01 -1.26825855e+01 -1.05950001e+01 36 1.10605402e+01 1.20618005e+01 -7.30021347e+00 | 1.10605402e+01 1.20618005e+01 -7.30021347e+00 37 5.03165814e+00 -1.55338939e+01 -1.66402495e+01 | 5.03165814e+00 -1.55338939e+01 -1.66402495e+01 38 1.25038190e+00 -6.68377538e-01 -2.27119593e+00 | 1.25038190e+00 -6.68377538e-01 -2.27119593e+00 39 -8.90900264e+00 -2.15098640e+01 -3.99370874e+00 | -8.90900264e+00 -2.15098640e+01 -3.99370874e+00 40 -3.74804467e-01 9.51909457e+00 -1.62620632e+01 | -3.74804467e-01 9.51909457e+00 -1.62620632e+01 41 -8.39615383e-02 -2.48471744e+01 -7.69894142e+00 | -8.39615383e-02 -2.48471744e+01 -7.69894142e+00 42 1.42465076e+01 5.48570097e+01 -1.98846237e+00 | 1.42465076e+01 5.48570097e+01 -1.98846237e+00 43 -6.99722254e+00 -2.11012551e+01 1.73686901e+01 | -6.99722254e+00 -2.11012551e+01 1.73686901e+01 44 -1.73489646e+01 1.18699575e+01 -2.96047558e+01 | -1.73489646e+01 1.18699575e+01 -2.96047558e+01 45 -2.79467539e+00 2.69053710e+00 -8.03621725e+00 | -2.79467539e+00 2.69053710e+00 -8.03621725e+00 46 3.18033484e+01 1.54321344e+01 1.31325969e+01 | 3.18033484e+01 1.54321344e+01 1.31325969e+01 47 -7.59094109e+00 1.49712960e+01 -4.06981645e+00 | -7.59094109e+00 1.49712960e+01 -4.06981645e+00 48 -7.58030739e-01 -1.61410079e+01 1.34607514e+01 | -7.58030739e-01 -1.61410079e+01 1.34607514e+01 49 -2.77341354e+00 -1.46085862e+01 2.52312435e+01 | -2.77341354e+00 -1.46085862e+01 2.52312435e+01 50 -4.20718453e+00 -2.38909687e+00 7.15499037e+00 | -4.20718453e+00 -2.38909687e+00 7.15499037e+00 51 -1.46598978e+00 -1.18458826e+01 1.53062502e+01 | -1.46598978e+00 -1.18458826e+01 1.53062502e+01 52 5.45503330e-01 -2.33122919e+01 -1.40969848e+01 | 5.45503330e-01 -2.33122919e+01 -1.40969848e+01 53 1.16957312e+01 -8.06375309e+00 6.69588757e+00 | 1.16957312e+01 -8.06375309e+00 6.69588757e+00 54 6.84842880e+00 -1.79311604e+00 5.87390236e+00 | 6.84842880e+00 -1.79311604e+00 5.87390236e+00 55 3.61164843e-01 1.38391653e+01 2.46376131e+01 | 3.61164843e-01 1.38391653e+01 2.46376131e+01 56 -6.59708495e+00 -6.91659369e+00 -2.17361646e+01 | -6.59708495e+00 -6.91659369e+00 -2.17361646e+01 57 3.85020324e+01 1.56973239e+01 -3.66308734e+01 | 3.85020324e+01 1.56973239e+01 -3.66308734e+01 58 1.42517697e+01 -8.69782707e+00 1.58352471e+01 | 1.42517697e+01 -8.69782707e+00 1.58352471e+01 59 -3.34051523e+01 2.56135158e+01 3.89158269e+01 | -3.34051523e+01 2.56135158e+01 3.89158269e+01 60 -1.19036177e+01 3.40420807e+00 1.87290847e+01 | -1.19036177e+01 3.40420807e+00 1.87290847e+01 61 7.48278107e+00 9.64211489e+00 -8.63431860e+00 | 7.48278107e+00 9.64211489e+00 -8.63431860e+00 62 -9.99670174e+00 -6.49623475e+00 2.14981708e+01 | -9.99670174e+00 -6.49623475e+00 2.14981708e+01 63 -8.60579760e+00 -3.44114639e+00 1.17406421e+01 | -8.60579760e+00 -3.44114639e+00 1.17406421e+01 64 -1.30756325e+01 1.84836397e+01 -2.56814046e+01 | -1.30756325e+01 1.84836397e+01 -2.56814046e+01 65 1.04436223e+01 -1.59553056e+01 -2.99524252e+01 | 1.04436223e+01 -1.59553056e+01 -2.99524252e+01 66 1.43529259e+01 7.92219527e+00 9.61189838e+00 | 1.43529259e+01 7.92219527e+00 9.61189838e+00 67 -3.09882181e+01 -1.26825855e+01 -1.05950001e+01 | -3.09882181e+01 -1.26825855e+01 -1.05950001e+01 68 1.10605402e+01 1.20618005e+01 -7.30021347e+00 | 1.10605402e+01 1.20618005e+01 -7.30021347e+00 69 5.03165814e+00 -1.55338939e+01 -1.66402495e+01 | 5.03165814e+00 -1.55338939e+01 -1.66402495e+01 70 1.25038190e+00 -6.68377538e-01 -2.27119593e+00 | 1.25038190e+00 -6.68377538e-01 -2.27119593e+00 71 -8.90900264e+00 -2.15098640e+01 -3.99370874e+00 | -8.90900264e+00 -2.15098640e+01 -3.99370874e+00 72 -3.74804467e-01 9.51909457e+00 -1.62620632e+01 | -3.74804467e-01 9.51909457e+00 -1.62620632e+01 73 -8.39615383e-02 -2.48471744e+01 -7.69894142e+00 | -8.39615383e-02 -2.48471744e+01 -7.69894142e+00 74 1.42465076e+01 5.48570097e+01 -1.98846237e+00 | 1.42465076e+01 5.48570097e+01 -1.98846237e+00 75 -6.99722254e+00 -2.11012551e+01 1.73686901e+01 | -6.99722254e+00 -2.11012551e+01 1.73686901e+01 76 -1.73489646e+01 1.18699575e+01 -2.96047558e+01 | -1.73489646e+01 1.18699575e+01 -2.96047558e+01 77 -2.79467539e+00 2.69053710e+00 -8.03621725e+00 | -2.79467539e+00 2.69053710e+00 -8.03621725e+00 78 3.18033484e+01 1.54321344e+01 1.31325969e+01 | 3.18033484e+01 1.54321344e+01 1.31325969e+01 79 -7.59094109e+00 1.49712960e+01 -4.06981645e+00 | -7.59094109e+00 1.49712960e+01 -4.06981645e+00 80 -7.58030739e-01 -1.61410079e+01 1.34607514e+01 | -7.58030739e-01 -1.61410079e+01 1.34607514e+01 81 -2.77341354e+00 -1.46085862e+01 2.52312435e+01 | -2.77341354e+00 -1.46085862e+01 2.52312435e+01 82 -4.20718453e+00 -2.38909687e+00 7.15499037e+00 | -4.20718453e+00 -2.38909687e+00 7.15499037e+00 83 -1.46598978e+00 -1.18458826e+01 1.53062502e+01 | -1.46598978e+00 -1.18458826e+01 1.53062502e+01 84 5.45503330e-01 -2.33122919e+01 -1.40969848e+01 | 5.45503330e-01 -2.33122919e+01 -1.40969848e+01 85 1.16957312e+01 -8.06375309e+00 6.69588757e+00 | 1.16957312e+01 -8.06375309e+00 6.69588757e+00 86 6.84842880e+00 -1.79311604e+00 5.87390236e+00 | 6.84842880e+00 -1.79311604e+00 5.87390236e+00 87 3.61164843e-01 1.38391653e+01 2.46376131e+01 | 3.61164843e-01 1.38391653e+01 2.46376131e+01 88 -6.59708495e+00 -6.91659369e+00 -2.17361646e+01 | -6.59708495e+00 -6.91659369e+00 -2.17361646e+01 89 3.85020324e+01 1.56973239e+01 -3.66308734e+01 | 3.85020324e+01 1.56973239e+01 -3.66308734e+01 90 1.42517697e+01 -8.69782707e+00 1.58352471e+01 | 1.42517697e+01 -8.69782707e+00 1.58352471e+01 91 -3.34051523e+01 2.56135158e+01 3.89158269e+01 | -3.34051523e+01 2.56135158e+01 3.89158269e+01 92 -1.19036177e+01 3.40420807e+00 1.87290847e+01 | -1.19036177e+01 3.40420807e+00 1.87290847e+01 93 7.48278107e+00 9.64211489e+00 -8.63431860e+00 | 7.48278107e+00 9.64211489e+00 -8.63431860e+00 94 -9.99670174e+00 -6.49623475e+00 2.14981708e+01 | -9.99670174e+00 -6.49623475e+00 2.14981708e+01 95 -8.60579760e+00 -3.44114639e+00 1.17406421e+01 | -8.60579760e+00 -3.44114639e+00 1.17406421e+01 96 -1.30756325e+01 1.84836397e+01 -2.56814046e+01 | -1.30756325e+01 1.84836397e+01 -2.56814046e+01 97 1.04436223e+01 -1.59553056e+01 -2.99524252e+01 | 1.04436223e+01 -1.59553056e+01 -2.99524252e+01 98 1.43529259e+01 7.92219527e+00 9.61189838e+00 | 1.43529259e+01 7.92219527e+00 9.61189838e+00 99 -3.09882181e+01 -1.26825855e+01 -1.05950001e+01 | -3.09882181e+01 -1.26825855e+01 -1.05950001e+01 100 1.10605402e+01 1.20618005e+01 -7.30021347e+00 | 1.10605402e+01 1.20618005e+01 -7.30021347e+00 101 5.03165814e+00 -1.55338939e+01 -1.66402495e+01 | 5.03165814e+00 -1.55338939e+01 -1.66402495e+01 102 1.25038190e+00 -6.68377538e-01 -2.27119593e+00 | 1.25038190e+00 -6.68377538e-01 -2.27119593e+00 103 -8.90900264e+00 -2.15098640e+01 -3.99370874e+00 | -8.90900264e+00 -2.15098640e+01 -3.99370874e+00 104 -3.74804467e-01 9.51909457e+00 -1.62620632e+01 | -3.74804467e-01 9.51909457e+00 -1.62620632e+01 105 -8.39615383e-02 -2.48471744e+01 -7.69894142e+00 | -8.39615383e-02 -2.48471744e+01 -7.69894142e+00 106 1.42465076e+01 5.48570097e+01 -1.98846237e+00 | 1.42465076e+01 5.48570097e+01 -1.98846237e+00 107 -6.99722254e+00 -2.11012551e+01 1.73686901e+01 | -6.99722254e+00 -2.11012551e+01 1.73686901e+01 108 -1.73489646e+01 1.18699575e+01 -2.96047558e+01 | -1.73489646e+01 1.18699575e+01 -2.96047558e+01 109 -2.79467539e+00 2.69053710e+00 -8.03621725e+00 | -2.79467539e+00 2.69053710e+00 -8.03621725e+00 110 3.18033484e+01 1.54321344e+01 1.31325969e+01 | 3.18033484e+01 1.54321344e+01 1.31325969e+01 111 -7.59094109e+00 1.49712960e+01 -4.06981645e+00 | -7.59094109e+00 1.49712960e+01 -4.06981645e+00 112 -7.58030739e-01 -1.61410079e+01 1.34607514e+01 | -7.58030739e-01 -1.61410079e+01 1.34607514e+01 113 -2.77341354e+00 -1.46085862e+01 2.52312435e+01 | -2.77341354e+00 -1.46085862e+01 2.52312435e+01 114 -4.20718453e+00 -2.38909687e+00 7.15499037e+00 | -4.20718453e+00 -2.38909687e+00 7.15499037e+00 115 -1.46598978e+00 -1.18458826e+01 1.53062502e+01 | -1.46598978e+00 -1.18458826e+01 1.53062502e+01 116 5.45503330e-01 -2.33122919e+01 -1.40969848e+01 | 5.45503330e-01 -2.33122919e+01 -1.40969848e+01 117 1.16957312e+01 -8.06375309e+00 6.69588757e+00 | 1.16957312e+01 -8.06375309e+00 6.69588757e+00 118 6.84842880e+00 -1.79311604e+00 5.87390236e+00 | 6.84842880e+00 -1.79311604e+00 5.87390236e+00 119 3.61164843e-01 1.38391653e+01 2.46376131e+01 | 3.61164843e-01 1.38391653e+01 2.46376131e+01 120 -6.59708495e+00 -6.91659369e+00 -2.17361646e+01 | -6.59708495e+00 -6.91659369e+00 -2.17361646e+01 121 3.85020324e+01 1.56973239e+01 -3.66308734e+01 | 3.85020324e+01 1.56973239e+01 -3.66308734e+01 122 1.42517697e+01 -8.69782707e+00 1.58352471e+01 | 1.42517697e+01 -8.69782707e+00 1.58352471e+01 123 -3.34051523e+01 2.56135158e+01 3.89158269e+01 | -3.34051523e+01 2.56135158e+01 3.89158269e+01 124 -1.19036177e+01 3.40420807e+00 1.87290847e+01 | -1.19036177e+01 3.40420807e+00 1.87290847e+01 125 7.48278107e+00 9.64211489e+00 -8.63431860e+00 | 7.48278107e+00 9.64211489e+00 -8.63431860e+00 126 -9.99670174e+00 -6.49623475e+00 2.14981708e+01 | -9.99670174e+00 -6.49623475e+00 2.14981708e+01 127 -8.60579760e+00 -3.44114639e+00 1.17406421e+01 | -8.60579760e+00 -3.44114639e+00 1.17406421e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = TFT (Configuration in file "config-CoCrFeMnNi-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)) = 195.07711226906636 2^p V(r_1,...,r_N) = 195.0771122690666 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 1.11549577e+01 -1.14279515e+01 1.22688316e+01 | 1.11549577e+01 -1.14279515e+01 1.22688316e+01 1 7.99346826e+00 1.48621622e+01 -2.78972036e+01 | 7.99346826e+00 1.48621622e+01 -2.78972036e+01 2 -1.11566662e+01 -3.02048089e+01 -5.69121855e+00 | -1.11566662e+01 -3.02048089e+01 -5.69121855e+00 3 -1.55687811e+01 8.37034746e+00 7.48700559e+00 | -1.55687811e+01 8.37034746e+00 7.48700559e+00 4 8.35480613e+00 -1.07903870e+01 1.06571502e+01 | 8.35480613e+00 -1.07903870e+01 1.06571502e+01 5 1.10468313e+00 -7.56843145e+00 -6.27552385e+00 | 1.10468313e+00 -7.56843145e+00 -6.27552385e+00 6 -4.07956446e+00 -1.51516533e+01 3.16538594e+00 | -4.07956446e+00 -1.51516533e+01 3.16538594e+00 7 1.86870924e+01 8.92923722e+00 -2.16523957e+01 | 1.86870924e+01 8.92923722e+00 -2.16523957e+01 8 1.53991856e+01 -8.15214212e+00 -1.94466661e+01 | 1.53991856e+01 -8.15214212e+00 -1.94466661e+01 9 2.17027971e+00 6.83231429e+00 4.89402048e+00 | 2.17027971e+00 6.83231429e+00 4.89402048e+00 10 -1.23398782e+01 1.53641626e+01 -2.30728503e+01 | -1.23398782e+01 1.53641626e+01 -2.30728503e+01 11 7.36636144e+00 2.20289917e+01 -1.96368345e+01 | 7.36636144e+00 2.20289917e+01 -1.96368345e+01 12 -1.12718831e+01 4.87083733e+00 -7.16519002e+00 | -1.12718831e+01 4.87083733e+00 -7.16519002e+00 13 -7.14422887e-01 1.36582177e+01 -9.14054269e+00 | -7.14422887e-01 1.36582177e+01 -9.14054269e+00 14 -2.23397614e+01 -1.32369499e+01 2.32832676e+01 | -2.23397614e+01 -1.32369499e+01 2.32832676e+01 15 -2.08113020e+00 3.18130997e+00 -2.49337530e-01 | -2.08113020e+00 3.18130997e+00 -2.49337530e-01 16 -8.73374522e+00 -2.74150694e+01 -2.56773301e+01 | -8.73374522e+00 -2.74150694e+01 -2.56773301e+01 17 -2.12587790e+01 1.07648814e+01 1.24073583e+01 | -2.12587790e+01 1.07648814e+01 1.24073583e+01 18 -3.53045917e+00 -1.73046357e+01 9.03866371e+00 | -3.53045917e+00 -1.73046357e+01 9.03866371e+00 19 2.22615126e+01 1.38170287e+01 2.34679034e+01 | 2.22615126e+01 1.38170287e+01 2.34679034e+01 20 1.70571595e+01 -3.74404271e+01 1.05096795e+01 | 1.70571595e+01 -3.74404271e+01 1.05096795e+01 21 5.19577113e+00 -5.36889993e+00 -1.65465924e+01 | 5.19577113e+00 -5.36889993e+00 -1.65465924e+01 22 -1.51242691e+01 -1.31355703e+01 -6.21941574e+00 | -1.51242691e+01 -1.31355703e+01 -6.21941574e+00 23 -3.89937714e-01 5.76910123e+00 6.26371784e+00 | -3.89937714e-01 5.76910123e+00 6.26371784e+00 24 -7.52209925e+00 -8.97191685e+00 9.20626329e+00 | -7.52209925e+00 -8.97191685e+00 9.20626329e+00 25 2.33771131e+01 1.53755511e+01 3.85353884e+00 | 2.33771131e+01 1.53755511e+01 3.85353884e+00 26 -8.64142252e+00 -1.81963925e+01 5.94828838e+00 | -8.64142252e+00 -1.81963925e+01 5.94828838e+00 27 -1.00510725e+01 5.59988989e+00 1.33722333e+01 | -1.00510725e+01 5.59988989e+00 1.33722333e+01 28 2.37264617e+01 2.43137151e+01 1.51802179e+01 | 2.37264617e+01 2.43137151e+01 1.51802179e+01 29 -1.30164382e+01 6.83331742e+00 9.60834502e+00 | -1.30164382e+01 6.83331742e+00 9.60834502e+00 30 -1.12606055e+01 2.79133255e+01 7.80526252e+00 | -1.12606055e+01 2.79133255e+01 7.80526252e+00 31 1.52320634e+01 1.58808452e+01 2.53967666e-01 | 1.52320634e+01 1.58808452e+01 2.53967666e-01 32 1.11549577e+01 -1.14279515e+01 1.22688316e+01 | 1.11549577e+01 -1.14279515e+01 1.22688316e+01 33 7.99346826e+00 1.48621622e+01 -2.78972036e+01 | 7.99346826e+00 1.48621622e+01 -2.78972036e+01 34 -1.11566662e+01 -3.02048089e+01 -5.69121855e+00 | -1.11566662e+01 -3.02048089e+01 -5.69121855e+00 35 -1.55687811e+01 8.37034746e+00 7.48700559e+00 | -1.55687811e+01 8.37034746e+00 7.48700559e+00 36 8.35480613e+00 -1.07903870e+01 1.06571502e+01 | 8.35480613e+00 -1.07903870e+01 1.06571502e+01 37 1.10468313e+00 -7.56843145e+00 -6.27552385e+00 | 1.10468313e+00 -7.56843145e+00 -6.27552385e+00 38 -4.07956446e+00 -1.51516533e+01 3.16538594e+00 | -4.07956446e+00 -1.51516533e+01 3.16538594e+00 39 1.86870924e+01 8.92923722e+00 -2.16523957e+01 | 1.86870924e+01 8.92923722e+00 -2.16523957e+01 40 1.53991856e+01 -8.15214212e+00 -1.94466661e+01 | 1.53991856e+01 -8.15214212e+00 -1.94466661e+01 41 2.17027971e+00 6.83231429e+00 4.89402048e+00 | 2.17027971e+00 6.83231429e+00 4.89402048e+00 42 -1.23398782e+01 1.53641626e+01 -2.30728503e+01 | -1.23398782e+01 1.53641626e+01 -2.30728503e+01 43 7.36636144e+00 2.20289917e+01 -1.96368345e+01 | 7.36636144e+00 2.20289917e+01 -1.96368345e+01 44 -1.12718831e+01 4.87083733e+00 -7.16519002e+00 | -1.12718831e+01 4.87083733e+00 -7.16519002e+00 45 -7.14422887e-01 1.36582177e+01 -9.14054269e+00 | -7.14422887e-01 1.36582177e+01 -9.14054269e+00 46 -2.23397614e+01 -1.32369499e+01 2.32832676e+01 | -2.23397614e+01 -1.32369499e+01 2.32832676e+01 47 -2.08113020e+00 3.18130997e+00 -2.49337530e-01 | -2.08113020e+00 3.18130997e+00 -2.49337530e-01 48 -8.73374522e+00 -2.74150694e+01 -2.56773301e+01 | -8.73374522e+00 -2.74150694e+01 -2.56773301e+01 49 -2.12587790e+01 1.07648814e+01 1.24073583e+01 | -2.12587790e+01 1.07648814e+01 1.24073583e+01 50 -3.53045917e+00 -1.73046357e+01 9.03866371e+00 | -3.53045917e+00 -1.73046357e+01 9.03866371e+00 51 2.22615126e+01 1.38170287e+01 2.34679034e+01 | 2.22615126e+01 1.38170287e+01 2.34679034e+01 52 1.70571595e+01 -3.74404271e+01 1.05096795e+01 | 1.70571595e+01 -3.74404271e+01 1.05096795e+01 53 5.19577113e+00 -5.36889993e+00 -1.65465924e+01 | 5.19577113e+00 -5.36889993e+00 -1.65465924e+01 54 -1.51242691e+01 -1.31355703e+01 -6.21941574e+00 | -1.51242691e+01 -1.31355703e+01 -6.21941574e+00 55 -3.89937714e-01 5.76910123e+00 6.26371784e+00 | -3.89937714e-01 5.76910123e+00 6.26371784e+00 56 -7.52209925e+00 -8.97191685e+00 9.20626329e+00 | -7.52209925e+00 -8.97191685e+00 9.20626329e+00 57 2.33771131e+01 1.53755511e+01 3.85353884e+00 | 2.33771131e+01 1.53755511e+01 3.85353884e+00 58 -8.64142252e+00 -1.81963925e+01 5.94828838e+00 | -8.64142252e+00 -1.81963925e+01 5.94828838e+00 59 -1.00510725e+01 5.59988989e+00 1.33722333e+01 | -1.00510725e+01 5.59988989e+00 1.33722333e+01 60 2.37264617e+01 2.43137151e+01 1.51802179e+01 | 2.37264617e+01 2.43137151e+01 1.51802179e+01 61 -1.30164382e+01 6.83331742e+00 9.60834502e+00 | -1.30164382e+01 6.83331742e+00 9.60834502e+00 62 -1.12606055e+01 2.79133255e+01 7.80526252e+00 | -1.12606055e+01 2.79133255e+01 7.80526252e+00 63 1.52320634e+01 1.58808452e+01 2.53967666e-01 | 1.52320634e+01 1.58808452e+01 2.53967666e-01 64 1.11549577e+01 -1.14279515e+01 1.22688316e+01 | 1.11549577e+01 -1.14279515e+01 1.22688316e+01 65 7.99346826e+00 1.48621622e+01 -2.78972036e+01 | 7.99346826e+00 1.48621622e+01 -2.78972036e+01 66 -1.11566662e+01 -3.02048089e+01 -5.69121855e+00 | -1.11566662e+01 -3.02048089e+01 -5.69121855e+00 67 -1.55687811e+01 8.37034746e+00 7.48700559e+00 | -1.55687811e+01 8.37034746e+00 7.48700559e+00 68 8.35480613e+00 -1.07903870e+01 1.06571502e+01 | 8.35480613e+00 -1.07903870e+01 1.06571502e+01 69 1.10468313e+00 -7.56843145e+00 -6.27552385e+00 | 1.10468313e+00 -7.56843145e+00 -6.27552385e+00 70 -4.07956446e+00 -1.51516533e+01 3.16538594e+00 | -4.07956446e+00 -1.51516533e+01 3.16538594e+00 71 1.86870924e+01 8.92923722e+00 -2.16523957e+01 | 1.86870924e+01 8.92923722e+00 -2.16523957e+01 72 1.53991856e+01 -8.15214212e+00 -1.94466661e+01 | 1.53991856e+01 -8.15214212e+00 -1.94466661e+01 73 2.17027971e+00 6.83231429e+00 4.89402048e+00 | 2.17027971e+00 6.83231429e+00 4.89402048e+00 74 -1.23398782e+01 1.53641626e+01 -2.30728503e+01 | -1.23398782e+01 1.53641626e+01 -2.30728503e+01 75 7.36636144e+00 2.20289917e+01 -1.96368345e+01 | 7.36636144e+00 2.20289917e+01 -1.96368345e+01 76 -1.12718831e+01 4.87083733e+00 -7.16519002e+00 | -1.12718831e+01 4.87083733e+00 -7.16519002e+00 77 -7.14422887e-01 1.36582177e+01 -9.14054269e+00 | -7.14422887e-01 1.36582177e+01 -9.14054269e+00 78 -2.23397614e+01 -1.32369499e+01 2.32832676e+01 | -2.23397614e+01 -1.32369499e+01 2.32832676e+01 79 -2.08113020e+00 3.18130997e+00 -2.49337530e-01 | -2.08113020e+00 3.18130997e+00 -2.49337530e-01 80 -8.73374522e+00 -2.74150694e+01 -2.56773301e+01 | -8.73374522e+00 -2.74150694e+01 -2.56773301e+01 81 -2.12587790e+01 1.07648814e+01 1.24073583e+01 | -2.12587790e+01 1.07648814e+01 1.24073583e+01 82 -3.53045917e+00 -1.73046357e+01 9.03866371e+00 | -3.53045917e+00 -1.73046357e+01 9.03866371e+00 83 2.22615126e+01 1.38170287e+01 2.34679034e+01 | 2.22615126e+01 1.38170287e+01 2.34679034e+01 84 1.70571595e+01 -3.74404271e+01 1.05096795e+01 | 1.70571595e+01 -3.74404271e+01 1.05096795e+01 85 5.19577113e+00 -5.36889993e+00 -1.65465924e+01 | 5.19577113e+00 -5.36889993e+00 -1.65465924e+01 86 -1.51242691e+01 -1.31355703e+01 -6.21941574e+00 | -1.51242691e+01 -1.31355703e+01 -6.21941574e+00 87 -3.89937714e-01 5.76910123e+00 6.26371784e+00 | -3.89937714e-01 5.76910123e+00 6.26371784e+00 88 -7.52209925e+00 -8.97191685e+00 9.20626329e+00 | -7.52209925e+00 -8.97191685e+00 9.20626329e+00 89 2.33771131e+01 1.53755511e+01 3.85353884e+00 | 2.33771131e+01 1.53755511e+01 3.85353884e+00 90 -8.64142252e+00 -1.81963925e+01 5.94828838e+00 | -8.64142252e+00 -1.81963925e+01 5.94828838e+00 91 -1.00510725e+01 5.59988989e+00 1.33722333e+01 | -1.00510725e+01 5.59988989e+00 1.33722333e+01 92 2.37264617e+01 2.43137151e+01 1.51802179e+01 | 2.37264617e+01 2.43137151e+01 1.51802179e+01 93 -1.30164382e+01 6.83331742e+00 9.60834502e+00 | -1.30164382e+01 6.83331742e+00 9.60834502e+00 94 -1.12606055e+01 2.79133255e+01 7.80526252e+00 | -1.12606055e+01 2.79133255e+01 7.80526252e+00 95 1.52320634e+01 1.58808452e+01 2.53967666e-01 | 1.52320634e+01 1.58808452e+01 2.53967666e-01 96 1.11549577e+01 -1.14279515e+01 1.22688316e+01 | 1.11549577e+01 -1.14279515e+01 1.22688316e+01 97 7.99346826e+00 1.48621622e+01 -2.78972036e+01 | 7.99346826e+00 1.48621622e+01 -2.78972036e+01 98 -1.11566662e+01 -3.02048089e+01 -5.69121855e+00 | -1.11566662e+01 -3.02048089e+01 -5.69121855e+00 99 -1.55687811e+01 8.37034746e+00 7.48700559e+00 | -1.55687811e+01 8.37034746e+00 7.48700559e+00 100 8.35480613e+00 -1.07903870e+01 1.06571502e+01 | 8.35480613e+00 -1.07903870e+01 1.06571502e+01 101 1.10468313e+00 -7.56843145e+00 -6.27552385e+00 | 1.10468313e+00 -7.56843145e+00 -6.27552385e+00 102 -4.07956446e+00 -1.51516533e+01 3.16538594e+00 | -4.07956446e+00 -1.51516533e+01 3.16538594e+00 103 1.86870924e+01 8.92923722e+00 -2.16523957e+01 | 1.86870924e+01 8.92923722e+00 -2.16523957e+01 104 1.53991856e+01 -8.15214212e+00 -1.94466661e+01 | 1.53991856e+01 -8.15214212e+00 -1.94466661e+01 105 2.17027971e+00 6.83231429e+00 4.89402048e+00 | 2.17027971e+00 6.83231429e+00 4.89402048e+00 106 -1.23398782e+01 1.53641626e+01 -2.30728503e+01 | -1.23398782e+01 1.53641626e+01 -2.30728503e+01 107 7.36636144e+00 2.20289917e+01 -1.96368345e+01 | 7.36636144e+00 2.20289917e+01 -1.96368345e+01 108 -1.12718831e+01 4.87083733e+00 -7.16519002e+00 | -1.12718831e+01 4.87083733e+00 -7.16519002e+00 109 -7.14422887e-01 1.36582177e+01 -9.14054269e+00 | -7.14422887e-01 1.36582177e+01 -9.14054269e+00 110 -2.23397614e+01 -1.32369499e+01 2.32832676e+01 | -2.23397614e+01 -1.32369499e+01 2.32832676e+01 111 -2.08113020e+00 3.18130997e+00 -2.49337530e-01 | -2.08113020e+00 3.18130997e+00 -2.49337530e-01 112 -8.73374522e+00 -2.74150694e+01 -2.56773301e+01 | -8.73374522e+00 -2.74150694e+01 -2.56773301e+01 113 -2.12587790e+01 1.07648814e+01 1.24073583e+01 | -2.12587790e+01 1.07648814e+01 1.24073583e+01 114 -3.53045917e+00 -1.73046357e+01 9.03866371e+00 | -3.53045917e+00 -1.73046357e+01 9.03866371e+00 115 2.22615126e+01 1.38170287e+01 2.34679034e+01 | 2.22615126e+01 1.38170287e+01 2.34679034e+01 116 1.70571595e+01 -3.74404271e+01 1.05096795e+01 | 1.70571595e+01 -3.74404271e+01 1.05096795e+01 117 5.19577113e+00 -5.36889993e+00 -1.65465924e+01 | 5.19577113e+00 -5.36889993e+00 -1.65465924e+01 118 -1.51242691e+01 -1.31355703e+01 -6.21941574e+00 | -1.51242691e+01 -1.31355703e+01 -6.21941574e+00 119 -3.89937714e-01 5.76910123e+00 6.26371784e+00 | -3.89937714e-01 5.76910123e+00 6.26371784e+00 120 -7.52209925e+00 -8.97191685e+00 9.20626329e+00 | -7.52209925e+00 -8.97191685e+00 9.20626329e+00 121 2.33771131e+01 1.53755511e+01 3.85353884e+00 | 2.33771131e+01 1.53755511e+01 3.85353884e+00 122 -8.64142252e+00 -1.81963925e+01 5.94828838e+00 | -8.64142252e+00 -1.81963925e+01 5.94828838e+00 123 -1.00510725e+01 5.59988989e+00 1.33722333e+01 | -1.00510725e+01 5.59988989e+00 1.33722333e+01 124 2.37264617e+01 2.43137151e+01 1.51802179e+01 | 2.37264617e+01 2.43137151e+01 1.51802179e+01 125 -1.30164382e+01 6.83331742e+00 9.60834502e+00 | -1.30164382e+01 6.83331742e+00 9.60834502e+00 126 -1.12606055e+01 2.79133255e+01 7.80526252e+00 | -1.12606055e+01 2.79133255e+01 7.80526252e+00 127 1.52320634e+01 1.58808452e+01 2.53967666e-01 | 1.52320634e+01 1.58808452e+01 2.53967666e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = TFF (Configuration in file "config-CoCrFeMnNi-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)) = 28.806338324390595 2^p V(r_1,...,r_N) = 28.80633832439061 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 8.14362951e+00 -1.14707502e+01 -6.96713081e+00 | 8.14362951e+00 -1.14707502e+01 -6.96713081e+00 1 -3.64251610e+00 3.52664042e+00 -7.59378814e+00 | -3.64251610e+00 3.52664042e+00 -7.59378814e+00 2 -1.72293393e+00 -7.56329196e+00 5.11088640e+00 | -1.72293393e+00 -7.56329196e+00 5.11088640e+00 3 1.07529746e+01 1.80707736e+01 -2.23349065e+01 | 1.07529746e+01 1.80707736e+01 -2.23349065e+01 4 -9.59421519e+00 -1.69598708e+01 -6.82512482e+00 | -9.59421519e+00 -1.69598708e+01 -6.82512482e+00 5 1.12537718e+01 1.21271421e+01 -1.56780905e+01 | 1.12537718e+01 1.21271421e+01 -1.56780905e+01 6 -2.90510351e+00 -1.50182728e+01 1.11252118e+01 | -2.90510351e+00 -1.50182728e+01 1.11252118e+01 7 1.66533686e+00 -3.33793041e+00 -1.36430786e+00 | 1.66533686e+00 -3.33793041e+00 -1.36430786e+00 8 -8.14299042e+00 -2.80315771e+01 -1.59520248e+01 | -8.14299042e+00 -2.80315771e+01 -1.59520248e+01 9 2.14085287e+01 1.76229129e+01 -1.03151261e+01 | 2.14085287e+01 1.76229129e+01 -1.03151261e+01 10 -1.91498402e+01 -1.38086863e+00 -5.78571951e+00 | -1.91498402e+01 -1.38086863e+00 -5.78571951e+00 11 1.26170626e+01 1.80473327e+01 2.11674577e+01 | 1.26170626e+01 1.80473327e+01 2.11674577e+01 12 -4.89353223e+00 1.39677795e+01 -1.33369611e+01 | -4.89353223e+00 1.39677795e+01 -1.33369611e+01 13 -1.67398899e+01 1.30987439e+01 -2.34526163e+01 | -1.67398899e+01 1.30987439e+01 -2.34526163e+01 14 1.16514659e+00 -4.36001794e+00 -2.08455060e-01 | 1.16514659e+00 -4.36001794e+00 -2.08455060e-01 15 -4.88071541e+00 1.89941271e+01 -6.70389248e+00 | -4.88071541e+00 1.89941271e+01 -6.70389248e+00 16 3.53527631e+00 -2.17181732e+01 1.49622531e+01 | 3.53527631e+00 -2.17181732e+01 1.49622531e+01 17 -1.07608797e+01 -1.23319531e+01 -1.04125119e+01 | -1.07608797e+01 -1.23319531e+01 -1.04125119e+01 18 4.65724162e-01 -6.37995401e+00 6.35699130e+00 | 4.65724162e-01 -6.37995401e+00 6.35699130e+00 19 -6.01941146e+00 -6.16815381e-01 6.12107748e+00 | -6.01941146e+00 -6.16815381e-01 6.12107748e+00 20 5.53075170e+00 -1.10421795e+01 -1.08810163e+00 | 5.53075170e+00 -1.10421795e+01 -1.08810163e+00 21 1.54589837e+00 -8.73542923e+00 1.36166206e+01 | 1.54589837e+00 -8.73542923e+00 1.36166206e+01 22 3.28062701e+00 -3.67052211e+00 1.84229650e+00 | 3.28062701e+00 -3.67052211e+00 1.84229650e+00 23 9.17038985e+00 -1.49310899e+01 1.05609265e+01 | 9.17038985e+00 -1.49310899e+01 1.05609265e+01 24 1.46874067e+00 2.37033646e+00 -1.08445013e-01 | 1.46874067e+00 2.37033646e+00 -1.08445013e-01 25 -3.74765618e+00 3.86079379e+00 2.06806106e+00 | -3.74765618e+00 3.86079379e+00 2.06806106e+00 26 -1.05442171e+01 1.63816347e+01 1.39793641e+01 | -1.05442171e+01 1.63816347e+01 1.39793641e+01 27 3.03183783e+01 1.33742874e+01 3.46443516e+01 | 3.03183783e+01 1.33742874e+01 3.46443516e+01 28 -3.01028993e+00 -6.38092382e-01 1.47916921e+01 | -3.01028993e+00 -6.38092382e-01 1.47916921e+01 29 -2.80635577e+01 3.16949771e-01 -1.77596512e+01 | -2.80635577e+01 3.16949771e-01 -1.77596512e+01 30 7.80752745e+00 9.30599163e+00 8.46647804e+00 | 7.80752745e+00 9.30599163e+00 8.46647804e+00 31 3.68798449e+00 7.12134272e+00 1.07318545e+00 | 3.68798449e+00 7.12134272e+00 1.07318545e+00 32 8.14362951e+00 -1.14707502e+01 -6.96713081e+00 | 8.14362951e+00 -1.14707502e+01 -6.96713081e+00 33 -3.64251610e+00 3.52664042e+00 -7.59378814e+00 | -3.64251610e+00 3.52664042e+00 -7.59378814e+00 34 -1.72293393e+00 -7.56329196e+00 5.11088640e+00 | -1.72293393e+00 -7.56329196e+00 5.11088640e+00 35 1.07529746e+01 1.80707736e+01 -2.23349065e+01 | 1.07529746e+01 1.80707736e+01 -2.23349065e+01 36 -9.59421519e+00 -1.69598708e+01 -6.82512482e+00 | -9.59421519e+00 -1.69598708e+01 -6.82512482e+00 37 1.12537718e+01 1.21271421e+01 -1.56780905e+01 | 1.12537718e+01 1.21271421e+01 -1.56780905e+01 38 -2.90510351e+00 -1.50182728e+01 1.11252118e+01 | -2.90510351e+00 -1.50182728e+01 1.11252118e+01 39 1.66533686e+00 -3.33793041e+00 -1.36430786e+00 | 1.66533686e+00 -3.33793041e+00 -1.36430786e+00 40 -8.14299042e+00 -2.80315771e+01 -1.59520248e+01 | -8.14299042e+00 -2.80315771e+01 -1.59520248e+01 41 2.14085287e+01 1.76229129e+01 -1.03151261e+01 | 2.14085287e+01 1.76229129e+01 -1.03151261e+01 42 -1.91498402e+01 -1.38086863e+00 -5.78571951e+00 | -1.91498402e+01 -1.38086863e+00 -5.78571951e+00 43 1.26170626e+01 1.80473327e+01 2.11674577e+01 | 1.26170626e+01 1.80473327e+01 2.11674577e+01 44 -4.89353223e+00 1.39677795e+01 -1.33369611e+01 | -4.89353223e+00 1.39677795e+01 -1.33369611e+01 45 -1.67398899e+01 1.30987439e+01 -2.34526163e+01 | -1.67398899e+01 1.30987439e+01 -2.34526163e+01 46 1.16514659e+00 -4.36001794e+00 -2.08455060e-01 | 1.16514659e+00 -4.36001794e+00 -2.08455060e-01 47 -4.88071541e+00 1.89941271e+01 -6.70389248e+00 | -4.88071541e+00 1.89941271e+01 -6.70389248e+00 48 3.53527631e+00 -2.17181732e+01 1.49622531e+01 | 3.53527631e+00 -2.17181732e+01 1.49622531e+01 49 -1.07608797e+01 -1.23319531e+01 -1.04125119e+01 | -1.07608797e+01 -1.23319531e+01 -1.04125119e+01 50 4.65724162e-01 -6.37995401e+00 6.35699130e+00 | 4.65724162e-01 -6.37995401e+00 6.35699130e+00 51 -6.01941146e+00 -6.16815381e-01 6.12107748e+00 | -6.01941146e+00 -6.16815381e-01 6.12107748e+00 52 5.53075170e+00 -1.10421795e+01 -1.08810163e+00 | 5.53075170e+00 -1.10421795e+01 -1.08810163e+00 53 1.54589837e+00 -8.73542923e+00 1.36166206e+01 | 1.54589837e+00 -8.73542923e+00 1.36166206e+01 54 3.28062701e+00 -3.67052211e+00 1.84229650e+00 | 3.28062701e+00 -3.67052211e+00 1.84229650e+00 55 9.17038985e+00 -1.49310899e+01 1.05609265e+01 | 9.17038985e+00 -1.49310899e+01 1.05609265e+01 56 1.46874067e+00 2.37033646e+00 -1.08445013e-01 | 1.46874067e+00 2.37033646e+00 -1.08445013e-01 57 -3.74765618e+00 3.86079379e+00 2.06806106e+00 | -3.74765618e+00 3.86079379e+00 2.06806106e+00 58 -1.05442171e+01 1.63816347e+01 1.39793641e+01 | -1.05442171e+01 1.63816347e+01 1.39793641e+01 59 3.03183783e+01 1.33742874e+01 3.46443516e+01 | 3.03183783e+01 1.33742874e+01 3.46443516e+01 60 -3.01028993e+00 -6.38092382e-01 1.47916921e+01 | -3.01028993e+00 -6.38092382e-01 1.47916921e+01 61 -2.80635577e+01 3.16949771e-01 -1.77596512e+01 | -2.80635577e+01 3.16949771e-01 -1.77596512e+01 62 7.80752745e+00 9.30599163e+00 8.46647804e+00 | 7.80752745e+00 9.30599163e+00 8.46647804e+00 63 3.68798449e+00 7.12134272e+00 1.07318545e+00 | 3.68798449e+00 7.12134272e+00 1.07318545e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = FTT (Configuration in file "config-CoCrFeMnNi-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)) = 201.9841232771397 2^p V(r_1,...,r_N) = 201.98412327714095 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 -1.94744097e+01 3.75047450e+00 -4.61231169e+00 | -1.94744097e+01 3.75047450e+00 -4.61231169e+00 1 5.07292657e+00 1.30515913e+01 -2.20453675e+01 | 5.07292657e+00 1.30515913e+01 -2.20453675e+01 2 2.01863864e+01 -3.51861955e+01 6.84821211e+00 | 2.01863864e+01 -3.51861955e+01 6.84821211e+00 3 -5.34915410e+01 1.94630135e+01 -2.32730277e+01 | -5.34915410e+01 1.94630135e+01 -2.32730277e+01 4 -1.56746331e+01 -1.52427545e+01 5.59723517e+00 | -1.56746331e+01 -1.52427545e+01 5.59723517e+00 5 1.76282535e+01 6.67471035e+00 -7.55826608e+00 | 1.76282535e+01 6.67471035e+00 -7.55826608e+00 6 8.64986370e+00 -6.58489247e+00 4.61267066e+00 | 8.64986370e+00 -6.58489247e+00 4.61267066e+00 7 -6.23458150e+00 -7.34303579e+00 -3.58054193e+00 | -6.23458150e+00 -7.34303579e+00 -3.58054193e+00 8 -9.58756663e+00 -1.76504461e+01 -9.46961211e+00 | -9.58756663e+00 -1.76504461e+01 -9.46961211e+00 9 2.88623811e+01 1.06023522e+00 -1.09070419e+01 | 2.88623811e+01 1.06023522e+00 -1.09070419e+01 10 -1.29475261e+01 -1.85993541e+01 -1.72002341e+01 | -1.29475261e+01 -1.85993541e+01 -1.72002341e+01 11 -2.08398878e+01 6.08196654e+00 1.86587095e+01 | -2.08398878e+01 6.08196654e+00 1.86587095e+01 12 -1.64528538e+00 4.05053746e+00 -1.10253351e+01 | -1.64528538e+00 4.05053746e+00 -1.10253351e+01 13 1.81047200e+01 -1.16001467e+00 -1.08525696e+01 | 1.81047200e+01 -1.16001467e+00 -1.08525696e+01 14 2.74658093e+01 2.16898692e+01 -2.25210501e+01 | 2.74658093e+01 2.16898692e+01 -2.25210501e+01 15 2.95274061e+00 2.01178155e+01 1.16724629e+01 | 2.95274061e+00 2.01178155e+01 1.16724629e+01 16 -2.53763594e+01 -1.04829915e+01 -2.10474292e+01 | -2.53763594e+01 -1.04829915e+01 -2.10474292e+01 17 4.15036719e+01 7.28258528e+00 2.30689578e+01 | 4.15036719e+01 7.28258528e+00 2.30689578e+01 18 1.92379696e+01 -1.35733846e+01 1.76156465e+01 | 1.92379696e+01 -1.35733846e+01 1.76156465e+01 19 -1.67994913e+01 1.03621648e+01 1.14938737e+01 | -1.67994913e+01 1.03621648e+01 1.14938737e+01 20 -1.77321758e+00 -7.38070919e+00 -4.22896476e+00 | -1.77321758e+00 -7.38070919e+00 -4.22896476e+00 21 1.75643696e+01 -2.25568148e+01 1.32265309e+01 | 1.75643696e+01 -2.25568148e+01 1.32265309e+01 22 2.48194327e+01 -9.59382164e+00 -2.34728652e+00 | 2.48194327e+01 -9.59382164e+00 -2.34728652e+00 23 -1.50659805e+01 1.25510634e+01 2.71435623e+00 | -1.50659805e+01 1.25510634e+01 2.71435623e+00 24 -1.52503851e+01 1.44998453e+01 2.42211862e+00 | -1.52503851e+01 1.44998453e+01 2.42211862e+00 25 -3.39556549e+00 1.88737981e+01 2.53406955e+01 | -3.39556549e+00 1.88737981e+01 2.53406955e+01 26 5.98132964e-01 4.23887632e+00 3.71494842e+00 | 5.98132964e-01 4.23887632e+00 3.71494842e+00 27 -1.04183512e+01 -1.13539555e+01 -3.96638327e-01 | -1.04183512e+01 -1.13539555e+01 -3.96638327e-01 28 -1.21449276e+01 6.54488185e+00 1.79874875e+01 | -1.21449276e+01 6.54488185e+00 1.79874875e+01 29 9.34223325e+00 2.47734979e+01 -1.78125310e+01 | 9.34223325e+00 2.47734979e+01 -1.78125310e+01 30 6.80730593e+00 -1.64959233e+01 2.55351579e+01 | 6.80730593e+00 -1.64959233e+01 2.55351579e+01 31 -8.67648754e+00 -1.86263268e+00 -1.63085592e+00 | -8.67648754e+00 -1.86263268e+00 -1.63085592e+00 32 -1.94744097e+01 3.75047450e+00 -4.61231169e+00 | -1.94744097e+01 3.75047450e+00 -4.61231169e+00 33 5.07292657e+00 1.30515913e+01 -2.20453675e+01 | 5.07292657e+00 1.30515913e+01 -2.20453675e+01 34 2.01863864e+01 -3.51861955e+01 6.84821211e+00 | 2.01863864e+01 -3.51861955e+01 6.84821211e+00 35 -5.34915410e+01 1.94630135e+01 -2.32730277e+01 | -5.34915410e+01 1.94630135e+01 -2.32730277e+01 36 -1.56746331e+01 -1.52427545e+01 5.59723517e+00 | -1.56746331e+01 -1.52427545e+01 5.59723517e+00 37 1.76282535e+01 6.67471035e+00 -7.55826608e+00 | 1.76282535e+01 6.67471035e+00 -7.55826608e+00 38 8.64986370e+00 -6.58489247e+00 4.61267066e+00 | 8.64986370e+00 -6.58489247e+00 4.61267066e+00 39 -6.23458150e+00 -7.34303579e+00 -3.58054193e+00 | -6.23458150e+00 -7.34303579e+00 -3.58054193e+00 40 -9.58756663e+00 -1.76504461e+01 -9.46961211e+00 | -9.58756663e+00 -1.76504461e+01 -9.46961211e+00 41 2.88623811e+01 1.06023522e+00 -1.09070419e+01 | 2.88623811e+01 1.06023522e+00 -1.09070419e+01 42 -1.29475261e+01 -1.85993541e+01 -1.72002341e+01 | -1.29475261e+01 -1.85993541e+01 -1.72002341e+01 43 -2.08398878e+01 6.08196654e+00 1.86587095e+01 | -2.08398878e+01 6.08196654e+00 1.86587095e+01 44 -1.64528538e+00 4.05053746e+00 -1.10253351e+01 | -1.64528538e+00 4.05053746e+00 -1.10253351e+01 45 1.81047200e+01 -1.16001467e+00 -1.08525696e+01 | 1.81047200e+01 -1.16001467e+00 -1.08525696e+01 46 2.74658093e+01 2.16898692e+01 -2.25210501e+01 | 2.74658093e+01 2.16898692e+01 -2.25210501e+01 47 2.95274061e+00 2.01178155e+01 1.16724629e+01 | 2.95274061e+00 2.01178155e+01 1.16724629e+01 48 -2.53763594e+01 -1.04829915e+01 -2.10474292e+01 | -2.53763594e+01 -1.04829915e+01 -2.10474292e+01 49 4.15036719e+01 7.28258528e+00 2.30689578e+01 | 4.15036719e+01 7.28258528e+00 2.30689578e+01 50 1.92379696e+01 -1.35733846e+01 1.76156465e+01 | 1.92379696e+01 -1.35733846e+01 1.76156465e+01 51 -1.67994913e+01 1.03621648e+01 1.14938737e+01 | -1.67994913e+01 1.03621648e+01 1.14938737e+01 52 -1.77321758e+00 -7.38070919e+00 -4.22896476e+00 | -1.77321758e+00 -7.38070919e+00 -4.22896476e+00 53 1.75643696e+01 -2.25568148e+01 1.32265309e+01 | 1.75643696e+01 -2.25568148e+01 1.32265309e+01 54 2.48194327e+01 -9.59382164e+00 -2.34728652e+00 | 2.48194327e+01 -9.59382164e+00 -2.34728652e+00 55 -1.50659805e+01 1.25510634e+01 2.71435623e+00 | -1.50659805e+01 1.25510634e+01 2.71435623e+00 56 -1.52503851e+01 1.44998453e+01 2.42211862e+00 | -1.52503851e+01 1.44998453e+01 2.42211862e+00 57 -3.39556549e+00 1.88737981e+01 2.53406955e+01 | -3.39556549e+00 1.88737981e+01 2.53406955e+01 58 5.98132964e-01 4.23887632e+00 3.71494842e+00 | 5.98132964e-01 4.23887632e+00 3.71494842e+00 59 -1.04183512e+01 -1.13539555e+01 -3.96638327e-01 | -1.04183512e+01 -1.13539555e+01 -3.96638327e-01 60 -1.21449276e+01 6.54488185e+00 1.79874875e+01 | -1.21449276e+01 6.54488185e+00 1.79874875e+01 61 9.34223325e+00 2.47734979e+01 -1.78125310e+01 | 9.34223325e+00 2.47734979e+01 -1.78125310e+01 62 6.80730593e+00 -1.64959233e+01 2.55351579e+01 | 6.80730593e+00 -1.64959233e+01 2.55351579e+01 63 -8.67648754e+00 -1.86263268e+00 -1.63085592e+00 | -8.67648754e+00 -1.86263268e+00 -1.63085592e+00 64 -1.94744097e+01 3.75047450e+00 -4.61231169e+00 | -1.94744097e+01 3.75047450e+00 -4.61231169e+00 65 5.07292657e+00 1.30515913e+01 -2.20453675e+01 | 5.07292657e+00 1.30515913e+01 -2.20453675e+01 66 2.01863864e+01 -3.51861955e+01 6.84821211e+00 | 2.01863864e+01 -3.51861955e+01 6.84821211e+00 67 -5.34915410e+01 1.94630135e+01 -2.32730277e+01 | -5.34915410e+01 1.94630135e+01 -2.32730277e+01 68 -1.56746331e+01 -1.52427545e+01 5.59723517e+00 | -1.56746331e+01 -1.52427545e+01 5.59723517e+00 69 1.76282535e+01 6.67471035e+00 -7.55826608e+00 | 1.76282535e+01 6.67471035e+00 -7.55826608e+00 70 8.64986370e+00 -6.58489247e+00 4.61267066e+00 | 8.64986370e+00 -6.58489247e+00 4.61267066e+00 71 -6.23458150e+00 -7.34303579e+00 -3.58054193e+00 | -6.23458150e+00 -7.34303579e+00 -3.58054193e+00 72 -9.58756663e+00 -1.76504461e+01 -9.46961211e+00 | -9.58756663e+00 -1.76504461e+01 -9.46961211e+00 73 2.88623811e+01 1.06023522e+00 -1.09070419e+01 | 2.88623811e+01 1.06023522e+00 -1.09070419e+01 74 -1.29475261e+01 -1.85993541e+01 -1.72002341e+01 | -1.29475261e+01 -1.85993541e+01 -1.72002341e+01 75 -2.08398878e+01 6.08196654e+00 1.86587095e+01 | -2.08398878e+01 6.08196654e+00 1.86587095e+01 76 -1.64528538e+00 4.05053746e+00 -1.10253351e+01 | -1.64528538e+00 4.05053746e+00 -1.10253351e+01 77 1.81047200e+01 -1.16001467e+00 -1.08525696e+01 | 1.81047200e+01 -1.16001467e+00 -1.08525696e+01 78 2.74658093e+01 2.16898692e+01 -2.25210501e+01 | 2.74658093e+01 2.16898692e+01 -2.25210501e+01 79 2.95274061e+00 2.01178155e+01 1.16724629e+01 | 2.95274061e+00 2.01178155e+01 1.16724629e+01 80 -2.53763594e+01 -1.04829915e+01 -2.10474292e+01 | -2.53763594e+01 -1.04829915e+01 -2.10474292e+01 81 4.15036719e+01 7.28258528e+00 2.30689578e+01 | 4.15036719e+01 7.28258528e+00 2.30689578e+01 82 1.92379696e+01 -1.35733846e+01 1.76156465e+01 | 1.92379696e+01 -1.35733846e+01 1.76156465e+01 83 -1.67994913e+01 1.03621648e+01 1.14938737e+01 | -1.67994913e+01 1.03621648e+01 1.14938737e+01 84 -1.77321758e+00 -7.38070919e+00 -4.22896476e+00 | -1.77321758e+00 -7.38070919e+00 -4.22896476e+00 85 1.75643696e+01 -2.25568148e+01 1.32265309e+01 | 1.75643696e+01 -2.25568148e+01 1.32265309e+01 86 2.48194327e+01 -9.59382164e+00 -2.34728652e+00 | 2.48194327e+01 -9.59382164e+00 -2.34728652e+00 87 -1.50659805e+01 1.25510634e+01 2.71435623e+00 | -1.50659805e+01 1.25510634e+01 2.71435623e+00 88 -1.52503851e+01 1.44998453e+01 2.42211862e+00 | -1.52503851e+01 1.44998453e+01 2.42211862e+00 89 -3.39556549e+00 1.88737981e+01 2.53406955e+01 | -3.39556549e+00 1.88737981e+01 2.53406955e+01 90 5.98132964e-01 4.23887632e+00 3.71494842e+00 | 5.98132964e-01 4.23887632e+00 3.71494842e+00 91 -1.04183512e+01 -1.13539555e+01 -3.96638327e-01 | -1.04183512e+01 -1.13539555e+01 -3.96638327e-01 92 -1.21449276e+01 6.54488185e+00 1.79874875e+01 | -1.21449276e+01 6.54488185e+00 1.79874875e+01 93 9.34223325e+00 2.47734979e+01 -1.78125310e+01 | 9.34223325e+00 2.47734979e+01 -1.78125310e+01 94 6.80730593e+00 -1.64959233e+01 2.55351579e+01 | 6.80730593e+00 -1.64959233e+01 2.55351579e+01 95 -8.67648754e+00 -1.86263268e+00 -1.63085592e+00 | -8.67648754e+00 -1.86263268e+00 -1.63085592e+00 96 -1.94744097e+01 3.75047450e+00 -4.61231169e+00 | -1.94744097e+01 3.75047450e+00 -4.61231169e+00 97 5.07292657e+00 1.30515913e+01 -2.20453675e+01 | 5.07292657e+00 1.30515913e+01 -2.20453675e+01 98 2.01863864e+01 -3.51861955e+01 6.84821211e+00 | 2.01863864e+01 -3.51861955e+01 6.84821211e+00 99 -5.34915410e+01 1.94630135e+01 -2.32730277e+01 | -5.34915410e+01 1.94630135e+01 -2.32730277e+01 100 -1.56746331e+01 -1.52427545e+01 5.59723517e+00 | -1.56746331e+01 -1.52427545e+01 5.59723517e+00 101 1.76282535e+01 6.67471035e+00 -7.55826608e+00 | 1.76282535e+01 6.67471035e+00 -7.55826608e+00 102 8.64986370e+00 -6.58489247e+00 4.61267066e+00 | 8.64986370e+00 -6.58489247e+00 4.61267066e+00 103 -6.23458150e+00 -7.34303579e+00 -3.58054193e+00 | -6.23458150e+00 -7.34303579e+00 -3.58054193e+00 104 -9.58756663e+00 -1.76504461e+01 -9.46961211e+00 | -9.58756663e+00 -1.76504461e+01 -9.46961211e+00 105 2.88623811e+01 1.06023522e+00 -1.09070419e+01 | 2.88623811e+01 1.06023522e+00 -1.09070419e+01 106 -1.29475261e+01 -1.85993541e+01 -1.72002341e+01 | -1.29475261e+01 -1.85993541e+01 -1.72002341e+01 107 -2.08398878e+01 6.08196654e+00 1.86587095e+01 | -2.08398878e+01 6.08196654e+00 1.86587095e+01 108 -1.64528538e+00 4.05053746e+00 -1.10253351e+01 | -1.64528538e+00 4.05053746e+00 -1.10253351e+01 109 1.81047200e+01 -1.16001467e+00 -1.08525696e+01 | 1.81047200e+01 -1.16001467e+00 -1.08525696e+01 110 2.74658093e+01 2.16898692e+01 -2.25210501e+01 | 2.74658093e+01 2.16898692e+01 -2.25210501e+01 111 2.95274061e+00 2.01178155e+01 1.16724629e+01 | 2.95274061e+00 2.01178155e+01 1.16724629e+01 112 -2.53763594e+01 -1.04829915e+01 -2.10474292e+01 | -2.53763594e+01 -1.04829915e+01 -2.10474292e+01 113 4.15036719e+01 7.28258528e+00 2.30689578e+01 | 4.15036719e+01 7.28258528e+00 2.30689578e+01 114 1.92379696e+01 -1.35733846e+01 1.76156465e+01 | 1.92379696e+01 -1.35733846e+01 1.76156465e+01 115 -1.67994913e+01 1.03621648e+01 1.14938737e+01 | -1.67994913e+01 1.03621648e+01 1.14938737e+01 116 -1.77321758e+00 -7.38070919e+00 -4.22896476e+00 | -1.77321758e+00 -7.38070919e+00 -4.22896476e+00 117 1.75643696e+01 -2.25568148e+01 1.32265309e+01 | 1.75643696e+01 -2.25568148e+01 1.32265309e+01 118 2.48194327e+01 -9.59382164e+00 -2.34728652e+00 | 2.48194327e+01 -9.59382164e+00 -2.34728652e+00 119 -1.50659805e+01 1.25510634e+01 2.71435623e+00 | -1.50659805e+01 1.25510634e+01 2.71435623e+00 120 -1.52503851e+01 1.44998453e+01 2.42211862e+00 | -1.52503851e+01 1.44998453e+01 2.42211862e+00 121 -3.39556549e+00 1.88737981e+01 2.53406955e+01 | -3.39556549e+00 1.88737981e+01 2.53406955e+01 122 5.98132964e-01 4.23887632e+00 3.71494842e+00 | 5.98132964e-01 4.23887632e+00 3.71494842e+00 123 -1.04183512e+01 -1.13539555e+01 -3.96638327e-01 | -1.04183512e+01 -1.13539555e+01 -3.96638327e-01 124 -1.21449276e+01 6.54488185e+00 1.79874875e+01 | -1.21449276e+01 6.54488185e+00 1.79874875e+01 125 9.34223325e+00 2.47734979e+01 -1.78125310e+01 | 9.34223325e+00 2.47734979e+01 -1.78125310e+01 126 6.80730593e+00 -1.64959233e+01 2.55351579e+01 | 6.80730593e+00 -1.64959233e+01 2.55351579e+01 127 -8.67648754e+00 -1.86263268e+00 -1.63085592e+00 | -8.67648754e+00 -1.86263268e+00 -1.63085592e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = FTF (Configuration in file "config-CoCrFeMnNi-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)) = 73.49155811586691 2^p V(r_1,...,r_N) = 73.49155811586675 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 -8.02797234e+00 -5.17364198e-01 -1.06880679e+01 | -8.02797234e+00 -5.17364198e-01 -1.06880679e+01 1 -4.64669603e+00 -3.97184484e+00 -3.52640939e+01 | -4.64669603e+00 -3.97184484e+00 -3.52640939e+01 2 8.77100693e+00 -9.33096311e+00 1.12079239e+00 | 8.77100693e+00 -9.33096311e+00 1.12079239e+00 3 -1.83940461e+01 -5.29303899e+00 7.89356247e+00 | -1.83940461e+01 -5.29303899e+00 7.89356247e+00 4 2.25386913e-01 -2.51030301e+01 -1.25799808e+01 | 2.25386913e-01 -2.51030301e+01 -1.25799808e+01 5 1.56370562e+01 9.61013840e+00 -6.39489693e+00 | 1.56370562e+01 9.61013840e+00 -6.39489693e+00 6 3.38927152e+00 -1.78731796e+00 1.32815063e+00 | 3.38927152e+00 -1.78731796e+00 1.32815063e+00 7 1.40781300e+01 5.08063076e+00 9.34499912e+00 | 1.40781300e+01 5.08063076e+00 9.34499912e+00 8 -1.75991448e+01 7.96103383e+00 -1.46967830e+01 | -1.75991448e+01 7.96103383e+00 -1.46967830e+01 9 -6.62873394e+00 1.55064486e+01 -1.59037391e+01 | -6.62873394e+00 1.55064486e+01 -1.59037391e+01 10 3.88008970e+00 1.60060044e+01 1.63767125e+01 | 3.88008970e+00 1.60060044e+01 1.63767125e+01 11 -1.44933682e+01 -1.08935858e+01 -2.57994042e+00 | -1.44933682e+01 -1.08935858e+01 -2.57994042e+00 12 1.73700230e+01 -6.83290817e+00 -1.05412115e+01 | 1.73700230e+01 -6.83290817e+00 -1.05412115e+01 13 2.84573431e+00 1.20751995e+01 -1.24709984e+01 | 2.84573431e+00 1.20751995e+01 -1.24709984e+01 14 1.97895701e+00 -1.13467658e+01 1.03066956e+01 | 1.97895701e+00 -1.13467658e+01 1.03066956e+01 15 9.41055910e+00 1.99943179e+00 -2.54806882e+00 | 9.41055910e+00 1.99943179e+00 -2.54806882e+00 16 -1.31532803e+01 5.35446758e+00 1.57032066e+01 | -1.31532803e+01 5.35446758e+00 1.57032066e+01 17 -1.49265857e+00 7.80430796e+00 4.00405892e+00 | -1.49265857e+00 7.80430796e+00 4.00405892e+00 18 -2.09337231e+01 2.28434117e+00 2.62928879e+01 | -2.09337231e+01 2.28434117e+00 2.62928879e+01 19 -6.97174388e+00 -1.40053646e+00 2.59661872e+00 | -6.97174388e+00 -1.40053646e+00 2.59661872e+00 20 1.93818813e+01 -8.02331269e+00 -1.93249078e+01 | 1.93818813e+01 -8.02331269e+00 -1.93249078e+01 21 2.15023302e+01 -3.68157146e+01 -3.23338473e+01 | 2.15023302e+01 -3.68157146e+01 -3.23338473e+01 22 7.08188116e+00 -3.26062336e+00 4.35796213e+00 | 7.08188116e+00 -3.26062336e+00 4.35796213e+00 23 -3.41772386e+00 4.53399441e+00 1.85998473e+01 | -3.41772386e+00 4.53399441e+00 1.85998473e+01 24 -2.38455066e+01 -3.91938566e+00 7.82265752e-01 | -2.38455066e+01 -3.91938566e+00 7.82265752e-01 25 1.93565640e+01 1.81326078e+01 -3.19888714e+01 | 1.93565640e+01 1.81326078e+01 -3.19888714e+01 26 1.21399586e+01 -2.11473376e+01 2.26201280e+01 | 1.21399586e+01 -2.11473376e+01 2.26201280e+01 27 -2.68253135e+01 8.79974834e+00 3.04275505e+01 | -2.68253135e+01 8.79974834e+00 3.04275505e+01 28 -3.25722138e+01 1.12200074e+01 -1.26548129e+01 | -3.25722138e+01 1.12200074e+01 -1.26548129e+01 29 1.25699594e+01 1.07621003e+01 -4.45984301e+00 | 1.25699594e+01 1.07621003e+01 -4.45984301e+00 30 2.04956561e+01 1.74954762e+01 4.02287467e+01 | 2.04956561e+01 1.74954762e+01 4.02287467e+01 31 8.88767957e+00 -4.98220914e+00 1.24458780e+01 | 8.88767957e+00 -4.98220914e+00 1.24458780e+01 32 -8.02797234e+00 -5.17364198e-01 -1.06880679e+01 | -8.02797234e+00 -5.17364198e-01 -1.06880679e+01 33 -4.64669603e+00 -3.97184484e+00 -3.52640939e+01 | -4.64669603e+00 -3.97184484e+00 -3.52640939e+01 34 8.77100693e+00 -9.33096311e+00 1.12079239e+00 | 8.77100693e+00 -9.33096311e+00 1.12079239e+00 35 -1.83940461e+01 -5.29303899e+00 7.89356247e+00 | -1.83940461e+01 -5.29303899e+00 7.89356247e+00 36 2.25386913e-01 -2.51030301e+01 -1.25799808e+01 | 2.25386913e-01 -2.51030301e+01 -1.25799808e+01 37 1.56370562e+01 9.61013840e+00 -6.39489693e+00 | 1.56370562e+01 9.61013840e+00 -6.39489693e+00 38 3.38927152e+00 -1.78731796e+00 1.32815063e+00 | 3.38927152e+00 -1.78731796e+00 1.32815063e+00 39 1.40781300e+01 5.08063076e+00 9.34499912e+00 | 1.40781300e+01 5.08063076e+00 9.34499912e+00 40 -1.75991448e+01 7.96103383e+00 -1.46967830e+01 | -1.75991448e+01 7.96103383e+00 -1.46967830e+01 41 -6.62873394e+00 1.55064486e+01 -1.59037391e+01 | -6.62873394e+00 1.55064486e+01 -1.59037391e+01 42 3.88008970e+00 1.60060044e+01 1.63767125e+01 | 3.88008970e+00 1.60060044e+01 1.63767125e+01 43 -1.44933682e+01 -1.08935858e+01 -2.57994042e+00 | -1.44933682e+01 -1.08935858e+01 -2.57994042e+00 44 1.73700230e+01 -6.83290817e+00 -1.05412115e+01 | 1.73700230e+01 -6.83290817e+00 -1.05412115e+01 45 2.84573431e+00 1.20751995e+01 -1.24709984e+01 | 2.84573431e+00 1.20751995e+01 -1.24709984e+01 46 1.97895701e+00 -1.13467658e+01 1.03066956e+01 | 1.97895701e+00 -1.13467658e+01 1.03066956e+01 47 9.41055910e+00 1.99943179e+00 -2.54806882e+00 | 9.41055910e+00 1.99943179e+00 -2.54806882e+00 48 -1.31532803e+01 5.35446758e+00 1.57032066e+01 | -1.31532803e+01 5.35446758e+00 1.57032066e+01 49 -1.49265857e+00 7.80430796e+00 4.00405892e+00 | -1.49265857e+00 7.80430796e+00 4.00405892e+00 50 -2.09337231e+01 2.28434117e+00 2.62928879e+01 | -2.09337231e+01 2.28434117e+00 2.62928879e+01 51 -6.97174388e+00 -1.40053646e+00 2.59661872e+00 | -6.97174388e+00 -1.40053646e+00 2.59661872e+00 52 1.93818813e+01 -8.02331269e+00 -1.93249078e+01 | 1.93818813e+01 -8.02331269e+00 -1.93249078e+01 53 2.15023302e+01 -3.68157146e+01 -3.23338473e+01 | 2.15023302e+01 -3.68157146e+01 -3.23338473e+01 54 7.08188116e+00 -3.26062336e+00 4.35796213e+00 | 7.08188116e+00 -3.26062336e+00 4.35796213e+00 55 -3.41772386e+00 4.53399441e+00 1.85998473e+01 | -3.41772386e+00 4.53399441e+00 1.85998473e+01 56 -2.38455066e+01 -3.91938566e+00 7.82265752e-01 | -2.38455066e+01 -3.91938566e+00 7.82265752e-01 57 1.93565640e+01 1.81326078e+01 -3.19888714e+01 | 1.93565640e+01 1.81326078e+01 -3.19888714e+01 58 1.21399586e+01 -2.11473376e+01 2.26201280e+01 | 1.21399586e+01 -2.11473376e+01 2.26201280e+01 59 -2.68253135e+01 8.79974834e+00 3.04275505e+01 | -2.68253135e+01 8.79974834e+00 3.04275505e+01 60 -3.25722138e+01 1.12200074e+01 -1.26548129e+01 | -3.25722138e+01 1.12200074e+01 -1.26548129e+01 61 1.25699594e+01 1.07621003e+01 -4.45984301e+00 | 1.25699594e+01 1.07621003e+01 -4.45984301e+00 62 2.04956561e+01 1.74954762e+01 4.02287467e+01 | 2.04956561e+01 1.74954762e+01 4.02287467e+01 63 8.88767957e+00 -4.98220914e+00 1.24458780e+01 | 8.88767957e+00 -4.98220914e+00 1.24458780e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni, PBC = FFT (Configuration in file "config-CoCrFeMnNi-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)) = 40.03686540345258 2^p V(r_1,...,r_N) = 40.03686540345265 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 -6.30237369e+00 -7.29235880e+00 -7.36995899e+00 | -6.30237369e+00 -7.29235880e+00 -7.36995899e+00 1 1.67072079e+01 -1.42752646e+01 1.50740119e+01 | 1.67072079e+01 -1.42752646e+01 1.50740119e+01 2 6.41398991e+00 -1.80390088e+01 -5.68373621e+00 | 6.41398991e+00 -1.80390088e+01 -5.68373621e+00 3 -2.85350076e+01 1.65508981e+01 -2.21620340e+01 | -2.85350076e+01 1.65508981e+01 -2.21620340e+01 4 -3.88662364e+00 -3.17156265e+01 -2.14592353e+01 | -3.88662364e+00 -3.17156265e+01 -2.14592353e+01 5 3.35382288e+01 -2.88303715e+01 1.80649551e+01 | 3.35382288e+01 -2.88303715e+01 1.80649551e+01 6 1.83672017e+01 -1.89973644e+01 -9.78891917e+00 | 1.83672017e+01 -1.89973644e+01 -9.78891917e+00 7 -1.14306151e+01 2.63514340e+01 9.90375450e+00 | -1.14306151e+01 2.63514340e+01 9.90375450e+00 8 -1.98598928e+01 1.53126838e+01 7.59757913e+00 | -1.98598928e+01 1.53126838e+01 7.59757913e+00 9 -4.20660799e+00 8.75398776e+00 -1.94295460e+00 | -4.20660799e+00 8.75398776e+00 -1.94295460e+00 10 -4.41993114e+00 -4.92002094e+00 1.27536017e+00 | -4.41993114e+00 -4.92002094e+00 1.27536017e+00 11 -5.28386071e+00 4.71694697e+00 -1.64464717e+00 | -5.28386071e+00 4.71694697e+00 -1.64464717e+00 12 -1.66811796e+01 1.78843215e+01 1.06460266e+01 | -1.66811796e+01 1.78843215e+01 1.06460266e+01 13 3.96660990e+00 7.52349278e+00 9.85846814e+00 | 3.96660990e+00 7.52349278e+00 9.85846814e+00 14 6.61595140e+00 1.05081354e+01 -1.15302384e+01 | 6.61595140e+00 1.05081354e+01 -1.15302384e+01 15 9.53195961e+00 1.55067382e+01 4.98975170e-01 | 9.53195961e+00 1.55067382e+01 4.98975170e-01 16 -1.40422959e+01 -1.98018661e+01 1.47438337e+01 | -1.40422959e+01 -1.98018661e+01 1.47438337e+01 17 2.52277963e+01 9.16149806e+00 1.74481264e+01 | 2.52277963e+01 9.16149806e+00 1.74481264e+01 18 -4.19618238e+00 -5.78027481e+00 2.73879608e+00 | -4.19618238e+00 -5.78027481e+00 2.73879608e+00 19 -2.21582081e+01 -2.83191928e+01 8.17272070e-01 | -2.21582081e+01 -2.83191928e+01 8.17272070e-01 20 -5.77841210e+00 -1.63399663e+01 6.59409110e+00 | -5.77841210e+00 -1.63399663e+01 6.59409110e+00 21 1.53218130e+01 3.66923170e+00 2.13293173e+01 | 1.53218130e+01 3.66923170e+00 2.13293173e+01 22 4.30460161e+00 -5.84673699e+00 -8.82100448e-02 | 4.30460161e+00 -5.84673699e+00 -8.82100448e-02 23 -1.07073932e+01 -5.68438624e+00 -1.36106904e+01 | -1.07073932e+01 -5.68438624e+00 -1.36106904e+01 24 -1.44828403e+01 1.74805589e+01 -1.42984305e+01 | -1.44828403e+01 1.74805589e+01 -1.42984305e+01 25 -2.66041420e+00 9.49869293e+00 -3.33555770e+00 | -2.66041420e+00 9.49869293e+00 -3.33555770e+00 26 1.73675178e+01 1.73278804e+01 -4.49083089e+00 | 1.73675178e+01 1.73278804e+01 -4.49083089e+00 27 -8.44331946e+00 4.75706142e+00 5.10611068e+00 | -8.44331946e+00 4.75706142e+00 5.10611068e+00 28 5.65219608e+00 -6.53367320e+00 1.69432454e+00 | 5.65219608e+00 -6.53367320e+00 1.69432454e+00 29 8.13085863e+00 6.55164489e+00 -6.37626710e+00 | 8.13085863e+00 6.55164489e+00 -6.37626710e+00 30 1.56199455e+01 9.07950341e+00 -2.27596240e+01 | 1.56199455e+01 9.07950341e+00 -2.27596240e+01 31 -3.69072028e+00 1.17414017e+01 3.15033176e+00 | -3.69072028e+00 1.17414017e+01 3.15033176e+00 32 -6.30237369e+00 -7.29235880e+00 -7.36995899e+00 | -6.30237369e+00 -7.29235880e+00 -7.36995899e+00 33 1.67072079e+01 -1.42752646e+01 1.50740119e+01 | 1.67072079e+01 -1.42752646e+01 1.50740119e+01 34 6.41398991e+00 -1.80390088e+01 -5.68373621e+00 | 6.41398991e+00 -1.80390088e+01 -5.68373621e+00 35 -2.85350076e+01 1.65508981e+01 -2.21620340e+01 | -2.85350076e+01 1.65508981e+01 -2.21620340e+01 36 -3.88662364e+00 -3.17156265e+01 -2.14592353e+01 | -3.88662364e+00 -3.17156265e+01 -2.14592353e+01 37 3.35382288e+01 -2.88303715e+01 1.80649551e+01 | 3.35382288e+01 -2.88303715e+01 1.80649551e+01 38 1.83672017e+01 -1.89973644e+01 -9.78891917e+00 | 1.83672017e+01 -1.89973644e+01 -9.78891917e+00 39 -1.14306151e+01 2.63514340e+01 9.90375450e+00 | -1.14306151e+01 2.63514340e+01 9.90375450e+00 40 -1.98598928e+01 1.53126838e+01 7.59757913e+00 | -1.98598928e+01 1.53126838e+01 7.59757913e+00 41 -4.20660799e+00 8.75398776e+00 -1.94295460e+00 | -4.20660799e+00 8.75398776e+00 -1.94295460e+00 42 -4.41993114e+00 -4.92002094e+00 1.27536017e+00 | -4.41993114e+00 -4.92002094e+00 1.27536017e+00 43 -5.28386071e+00 4.71694697e+00 -1.64464717e+00 | -5.28386071e+00 4.71694697e+00 -1.64464717e+00 44 -1.66811796e+01 1.78843215e+01 1.06460266e+01 | -1.66811796e+01 1.78843215e+01 1.06460266e+01 45 3.96660990e+00 7.52349278e+00 9.85846814e+00 | 3.96660990e+00 7.52349278e+00 9.85846814e+00 46 6.61595140e+00 1.05081354e+01 -1.15302384e+01 | 6.61595140e+00 1.05081354e+01 -1.15302384e+01 47 9.53195961e+00 1.55067382e+01 4.98975170e-01 | 9.53195961e+00 1.55067382e+01 4.98975170e-01 48 -1.40422959e+01 -1.98018661e+01 1.47438337e+01 | -1.40422959e+01 -1.98018661e+01 1.47438337e+01 49 2.52277963e+01 9.16149806e+00 1.74481264e+01 | 2.52277963e+01 9.16149806e+00 1.74481264e+01 50 -4.19618238e+00 -5.78027481e+00 2.73879608e+00 | -4.19618238e+00 -5.78027481e+00 2.73879608e+00 51 -2.21582081e+01 -2.83191928e+01 8.17272070e-01 | -2.21582081e+01 -2.83191928e+01 8.17272070e-01 52 -5.77841210e+00 -1.63399663e+01 6.59409110e+00 | -5.77841210e+00 -1.63399663e+01 6.59409110e+00 53 1.53218130e+01 3.66923170e+00 2.13293173e+01 | 1.53218130e+01 3.66923170e+00 2.13293173e+01 54 4.30460161e+00 -5.84673699e+00 -8.82100448e-02 | 4.30460161e+00 -5.84673699e+00 -8.82100448e-02 55 -1.07073932e+01 -5.68438624e+00 -1.36106904e+01 | -1.07073932e+01 -5.68438624e+00 -1.36106904e+01 56 -1.44828403e+01 1.74805589e+01 -1.42984305e+01 | -1.44828403e+01 1.74805589e+01 -1.42984305e+01 57 -2.66041420e+00 9.49869293e+00 -3.33555770e+00 | -2.66041420e+00 9.49869293e+00 -3.33555770e+00 58 1.73675178e+01 1.73278804e+01 -4.49083089e+00 | 1.73675178e+01 1.73278804e+01 -4.49083089e+00 59 -8.44331946e+00 4.75706142e+00 5.10611068e+00 | -8.44331946e+00 4.75706142e+00 5.10611068e+00 60 5.65219608e+00 -6.53367320e+00 1.69432454e+00 | 5.65219608e+00 -6.53367320e+00 1.69432454e+00 61 8.13085863e+00 6.55164489e+00 -6.37626710e+00 | 8.13085863e+00 6.55164489e+00 -6.37626710e+00 62 1.56199455e+01 9.07950341e+00 -2.27596240e+01 | 1.56199455e+01 9.07950341e+00 -2.27596240e+01 63 -3.69072028e+00 1.17414017e+01 3.15033176e+00 | -3.69072028e+00 1.17414017e+01 3.15033176e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.