Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-04-25 15:27:46) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiKimSeol_2017_CoMn__MO_808662295149_001 Supported species : Co Mn 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) = -6.172292896511829 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) = -12.7211785493747 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) = -16.433949634934496 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) = -9.840126102625621 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) = 1.4308838521532115 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 = 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)) = 40.43173561239543 2^p V(r_1,...,r_N) = 40.43173561239597 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 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 1 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 2 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 3 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 4 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 5 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 6 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 7 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 8 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 9 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 10 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 11 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 12 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 13 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 14 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 15 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 16 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 17 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 18 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 19 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 20 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 21 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 22 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 23 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 24 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 25 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 26 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 27 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 28 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 29 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 30 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 31 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+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)) = 7.450356788598802 2^p V(r_1,...,r_N) = 7.450356788598782 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 -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 | -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 1 3.04846869e+00 3.99611751e+00 -9.62067879e+00 | 3.04846869e+00 3.99611751e+00 -9.62067879e+00 2 3.73512801e+00 -4.04996031e+00 1.18973031e+01 | 3.73512801e+00 -4.04996031e+00 1.18973031e+01 3 -2.61051916e+00 5.07422267e+00 9.62983019e+00 | -2.61051916e+00 5.07422267e+00 9.62983019e+00 4 -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 | -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 5 3.04846869e+00 3.99611751e+00 -9.62067879e+00 | 3.04846869e+00 3.99611751e+00 -9.62067879e+00 6 3.73512801e+00 -4.04996031e+00 1.18973031e+01 | 3.73512801e+00 -4.04996031e+00 1.18973031e+01 7 -2.61051916e+00 5.07422267e+00 9.62983019e+00 | -2.61051916e+00 5.07422267e+00 9.62983019e+00 8 -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 | -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 9 3.04846869e+00 3.99611751e+00 -9.62067879e+00 | 3.04846869e+00 3.99611751e+00 -9.62067879e+00 10 3.73512801e+00 -4.04996031e+00 1.18973031e+01 | 3.73512801e+00 -4.04996031e+00 1.18973031e+01 11 -2.61051916e+00 5.07422267e+00 9.62983019e+00 | -2.61051916e+00 5.07422267e+00 9.62983019e+00 12 -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 | -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 13 3.04846869e+00 3.99611751e+00 -9.62067879e+00 | 3.04846869e+00 3.99611751e+00 -9.62067879e+00 14 3.73512801e+00 -4.04996031e+00 1.18973031e+01 | 3.73512801e+00 -4.04996031e+00 1.18973031e+01 15 -2.61051916e+00 5.07422267e+00 9.62983019e+00 | -2.61051916e+00 5.07422267e+00 9.62983019e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 28.195180076548667 2^p V(r_1,...,r_N) = 28.195180076548688 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 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 | 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 1 -6.21056457e-01 9.55713484e+00 -5.13390264e+00 | -6.21056457e-01 9.55713484e+00 -5.13390264e+00 2 -1.12182671e+01 -9.93667079e+00 1.01444793e+01 | -1.12182671e+01 -9.93667079e+00 1.01444793e+01 3 3.58649591e+00 1.19877129e+01 8.12847997e+00 | 3.58649591e+00 1.19877129e+01 8.12847997e+00 4 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 | 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 5 -6.21056457e-01 9.55713484e+00 -5.13390264e+00 | -6.21056457e-01 9.55713484e+00 -5.13390264e+00 6 -1.12182671e+01 -9.93667079e+00 1.01444793e+01 | -1.12182671e+01 -9.93667079e+00 1.01444793e+01 7 3.58649591e+00 1.19877129e+01 8.12847997e+00 | 3.58649591e+00 1.19877129e+01 8.12847997e+00 8 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 | 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 9 -6.21056457e-01 9.55713484e+00 -5.13390264e+00 | -6.21056457e-01 9.55713484e+00 -5.13390264e+00 10 -1.12182671e+01 -9.93667079e+00 1.01444793e+01 | -1.12182671e+01 -9.93667079e+00 1.01444793e+01 11 3.58649591e+00 1.19877129e+01 8.12847997e+00 | 3.58649591e+00 1.19877129e+01 8.12847997e+00 12 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 | 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 13 -6.21056457e-01 9.55713484e+00 -5.13390264e+00 | -6.21056457e-01 9.55713484e+00 -5.13390264e+00 14 -1.12182671e+01 -9.93667079e+00 1.01444793e+01 | -1.12182671e+01 -9.93667079e+00 1.01444793e+01 15 3.58649591e+00 1.19877129e+01 8.12847997e+00 | 3.58649591e+00 1.19877129e+01 8.12847997e+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)) = -8.847438172965363 2^p V(r_1,...,r_N) = -8.847438172965369 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 1.58554021e+00 -5.20444211e+00 -4.16297549e+00 | 1.58554021e+00 -5.20444211e+00 -4.16297549e+00 1 -1.07090851e+00 3.74747802e+00 -3.30708891e+00 | -1.07090851e+00 3.74747802e+00 -3.30708891e+00 2 -2.06133258e+00 -3.54649701e+00 3.70111221e+00 | -2.06133258e+00 -3.54649701e+00 3.70111221e+00 3 1.54670088e+00 5.00346111e+00 3.76895220e+00 | 1.54670088e+00 5.00346111e+00 3.76895220e+00 4 1.58554021e+00 -5.20444211e+00 -4.16297549e+00 | 1.58554021e+00 -5.20444211e+00 -4.16297549e+00 5 -1.07090851e+00 3.74747802e+00 -3.30708891e+00 | -1.07090851e+00 3.74747802e+00 -3.30708891e+00 6 -2.06133258e+00 -3.54649701e+00 3.70111221e+00 | -2.06133258e+00 -3.54649701e+00 3.70111221e+00 7 1.54670088e+00 5.00346111e+00 3.76895220e+00 | 1.54670088e+00 5.00346111e+00 3.76895220e+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)) = 14.395996064355906 2^p V(r_1,...,r_N) = 14.395996064355906 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 -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 | -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 1 9.35736749e+00 4.95197144e-01 -2.95974799e+00 | 9.35736749e+00 4.95197144e-01 -2.95974799e+00 2 1.30851355e+01 -5.25423047e+00 5.39168107e+00 | 1.30851355e+01 -5.25423047e+00 5.39168107e+00 3 -9.69776984e+00 5.34328388e+00 5.36987709e+00 | -9.69776984e+00 5.34328388e+00 5.36987709e+00 4 -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 | -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 5 9.35736749e+00 4.95197144e-01 -2.95974799e+00 | 9.35736749e+00 4.95197144e-01 -2.95974799e+00 6 1.30851355e+01 -5.25423047e+00 5.39168107e+00 | 1.30851355e+01 -5.25423047e+00 5.39168107e+00 7 -9.69776984e+00 5.34328388e+00 5.36987709e+00 | -9.69776984e+00 5.34328388e+00 5.36987709e+00 8 -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 | -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 9 9.35736749e+00 4.95197144e-01 -2.95974799e+00 | 9.35736749e+00 4.95197144e-01 -2.95974799e+00 10 1.30851355e+01 -5.25423047e+00 5.39168107e+00 | 1.30851355e+01 -5.25423047e+00 5.39168107e+00 11 -9.69776984e+00 5.34328388e+00 5.36987709e+00 | -9.69776984e+00 5.34328388e+00 5.36987709e+00 12 -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 | -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 13 9.35736749e+00 4.95197144e-01 -2.95974799e+00 | 9.35736749e+00 4.95197144e-01 -2.95974799e+00 14 1.30851355e+01 -5.25423047e+00 5.39168107e+00 | 1.30851355e+01 -5.25423047e+00 5.39168107e+00 15 -9.69776984e+00 5.34328388e+00 5.36987709e+00 | -9.69776984e+00 5.34328388e+00 5.36987709e+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)) = -3.322077485313486 2^p V(r_1,...,r_N) = -3.3220774853134833 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 -4.54742122e+00 6.99270576e-01 -5.40884924e+00 | -4.54742122e+00 6.99270576e-01 -5.40884924e+00 1 6.65715722e+00 -2.20310555e+00 -1.03211755e+01 | 6.65715722e+00 -2.20310555e+00 -1.03211755e+01 2 5.35570010e+00 3.96722521e+00 6.57854777e+00 | 5.35570010e+00 3.96722521e+00 6.57854777e+00 3 -7.46543610e+00 -2.46339023e+00 9.15147692e+00 | -7.46543610e+00 -2.46339023e+00 9.15147692e+00 4 -4.54742122e+00 6.99270576e-01 -5.40884924e+00 | -4.54742122e+00 6.99270576e-01 -5.40884924e+00 5 6.65715722e+00 -2.20310555e+00 -1.03211755e+01 | 6.65715722e+00 -2.20310555e+00 -1.03211755e+01 6 5.35570010e+00 3.96722521e+00 6.57854777e+00 | 5.35570010e+00 3.96722521e+00 6.57854777e+00 7 -7.46543610e+00 -2.46339023e+00 9.15147692e+00 | -7.46543610e+00 -2.46339023e+00 9.15147692e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15.72029743009077 2^p V(r_1,...,r_N) = 15.72029743009077 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 -1.52940261e+01 -1.55039523e+01 -1.05357806e+01 | -1.52940261e+01 -1.55039523e+01 -1.05357806e+01 1 1.51001243e+01 1.68478551e+01 -1.04385520e+01 | 1.51001243e+01 1.68478551e+01 -1.04385520e+01 2 1.44623764e+01 -1.75347585e+01 9.48952938e+00 | 1.44623764e+01 -1.75347585e+01 9.48952938e+00 3 -1.42684746e+01 1.61908557e+01 1.14848031e+01 | -1.42684746e+01 1.61908557e+01 1.14848031e+01 4 -1.52940261e+01 -1.55039523e+01 -1.05357806e+01 | -1.52940261e+01 -1.55039523e+01 -1.05357806e+01 5 1.51001243e+01 1.68478551e+01 -1.04385520e+01 | 1.51001243e+01 1.68478551e+01 -1.04385520e+01 6 1.44623764e+01 -1.75347585e+01 9.48952938e+00 | 1.44623764e+01 -1.75347585e+01 9.48952938e+00 7 -1.42684746e+01 1.61908557e+01 1.14848031e+01 | -1.42684746e+01 1.61908557e+01 1.14848031e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Mn, PBC = TTT (Configuration in file "config-CoMn-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)) = -0.33454322610840026 2^p V(r_1,...,r_N) = -0.33454322610828213 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 -9.10711013e+00 -4.77883589e+00 1.37778410e+01 | -9.10711013e+00 -4.77883589e+00 1.37778410e+01 1 1.78187353e+00 -4.80555887e-01 1.52285532e+00 | 1.78187353e+00 -4.80555887e-01 1.52285532e+00 2 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 | 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 3 -2.11467092e+00 6.91256984e+00 -6.61128817e+00 | -2.11467092e+00 6.91256984e+00 -6.61128817e+00 4 -9.10711013e+00 -4.77883589e+00 1.37778410e+01 | -9.10711013e+00 -4.77883589e+00 1.37778410e+01 5 1.78187353e+00 -4.80555887e-01 1.52285532e+00 | 1.78187353e+00 -4.80555887e-01 1.52285532e+00 6 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 | 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 7 -2.11467092e+00 6.91256984e+00 -6.61128817e+00 | -2.11467092e+00 6.91256984e+00 -6.61128817e+00 8 -9.10711013e+00 -4.77883589e+00 1.37778410e+01 | -9.10711013e+00 -4.77883589e+00 1.37778410e+01 9 1.78187353e+00 -4.80555887e-01 1.52285532e+00 | 1.78187353e+00 -4.80555887e-01 1.52285532e+00 10 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 | 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 11 -2.11467092e+00 6.91256984e+00 -6.61128817e+00 | -2.11467092e+00 6.91256984e+00 -6.61128817e+00 12 -9.10711013e+00 -4.77883589e+00 1.37778410e+01 | -9.10711013e+00 -4.77883589e+00 1.37778410e+01 13 1.78187353e+00 -4.80555887e-01 1.52285532e+00 | 1.78187353e+00 -4.80555887e-01 1.52285532e+00 14 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 | 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 15 -2.11467092e+00 6.91256984e+00 -6.61128817e+00 | -2.11467092e+00 6.91256984e+00 -6.61128817e+00 16 -9.10711013e+00 -4.77883589e+00 1.37778410e+01 | -9.10711013e+00 -4.77883589e+00 1.37778410e+01 17 1.78187353e+00 -4.80555887e-01 1.52285532e+00 | 1.78187353e+00 -4.80555887e-01 1.52285532e+00 18 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 | 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 19 -2.11467092e+00 6.91256984e+00 -6.61128817e+00 | -2.11467092e+00 6.91256984e+00 -6.61128817e+00 20 -9.10711013e+00 -4.77883589e+00 1.37778410e+01 | -9.10711013e+00 -4.77883589e+00 1.37778410e+01 21 1.78187353e+00 -4.80555887e-01 1.52285532e+00 | 1.78187353e+00 -4.80555887e-01 1.52285532e+00 22 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 | 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 23 -2.11467092e+00 6.91256984e+00 -6.61128817e+00 | -2.11467092e+00 6.91256984e+00 -6.61128817e+00 24 -9.10711013e+00 -4.77883589e+00 1.37778410e+01 | -9.10711013e+00 -4.77883589e+00 1.37778410e+01 25 1.78187353e+00 -4.80555887e-01 1.52285532e+00 | 1.78187353e+00 -4.80555887e-01 1.52285532e+00 26 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 | 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 27 -2.11467092e+00 6.91256984e+00 -6.61128817e+00 | -2.11467092e+00 6.91256984e+00 -6.61128817e+00 28 -9.10711013e+00 -4.77883589e+00 1.37778410e+01 | -9.10711013e+00 -4.77883589e+00 1.37778410e+01 29 1.78187353e+00 -4.80555887e-01 1.52285532e+00 | 1.78187353e+00 -4.80555887e-01 1.52285532e+00 30 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 | 9.43990751e+00 -1.65317806e+00 -8.68940814e+00 31 -2.11467092e+00 6.91256984e+00 -6.61128817e+00 | -2.11467092e+00 6.91256984e+00 -6.61128817e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Mn, PBC = TTF (Configuration in file "config-CoMn-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)) = -13.99467946292012 2^p V(r_1,...,r_N) = -13.994679462920113 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 -8.79615751e+00 -6.10051207e+00 -1.03333313e+01 | -8.79615751e+00 -6.10051207e+00 -1.03333313e+01 1 8.11607781e+00 6.32659295e+00 -6.30379142e+00 | 8.11607781e+00 6.32659295e+00 -6.30379142e+00 2 5.67578729e+00 -2.37352742e+00 6.68003993e+00 | 5.67578729e+00 -2.37352742e+00 6.68003993e+00 3 -4.99570759e+00 2.14744653e+00 9.95708284e+00 | -4.99570759e+00 2.14744653e+00 9.95708284e+00 4 -8.79615751e+00 -6.10051207e+00 -1.03333313e+01 | -8.79615751e+00 -6.10051207e+00 -1.03333313e+01 5 8.11607781e+00 6.32659295e+00 -6.30379142e+00 | 8.11607781e+00 6.32659295e+00 -6.30379142e+00 6 5.67578729e+00 -2.37352742e+00 6.68003993e+00 | 5.67578729e+00 -2.37352742e+00 6.68003993e+00 7 -4.99570759e+00 2.14744653e+00 9.95708284e+00 | -4.99570759e+00 2.14744653e+00 9.95708284e+00 8 -8.79615751e+00 -6.10051207e+00 -1.03333313e+01 | -8.79615751e+00 -6.10051207e+00 -1.03333313e+01 9 8.11607781e+00 6.32659295e+00 -6.30379142e+00 | 8.11607781e+00 6.32659295e+00 -6.30379142e+00 10 5.67578729e+00 -2.37352742e+00 6.68003993e+00 | 5.67578729e+00 -2.37352742e+00 6.68003993e+00 11 -4.99570759e+00 2.14744653e+00 9.95708284e+00 | -4.99570759e+00 2.14744653e+00 9.95708284e+00 12 -8.79615751e+00 -6.10051207e+00 -1.03333313e+01 | -8.79615751e+00 -6.10051207e+00 -1.03333313e+01 13 8.11607781e+00 6.32659295e+00 -6.30379142e+00 | 8.11607781e+00 6.32659295e+00 -6.30379142e+00 14 5.67578729e+00 -2.37352742e+00 6.68003993e+00 | 5.67578729e+00 -2.37352742e+00 6.68003993e+00 15 -4.99570759e+00 2.14744653e+00 9.95708284e+00 | -4.99570759e+00 2.14744653e+00 9.95708284e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Mn, PBC = TFT (Configuration in file "config-CoMn-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)) = -9.311426157133093 2^p V(r_1,...,r_N) = -9.311426157133127 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 -2.51812759e+00 -1.07790468e+01 -5.76002585e+00 | -2.51812759e+00 -1.07790468e+01 -5.76002585e+00 1 4.08661351e+00 9.34771824e+00 -3.45702482e+00 | 4.08661351e+00 9.34771824e+00 -3.45702482e+00 2 3.36985205e+00 -8.27364604e+00 7.08670700e+00 | 3.36985205e+00 -8.27364604e+00 7.08670700e+00 3 -4.93833797e+00 9.70497455e+00 2.13034367e+00 | -4.93833797e+00 9.70497455e+00 2.13034367e+00 4 -2.51812759e+00 -1.07790468e+01 -5.76002585e+00 | -2.51812759e+00 -1.07790468e+01 -5.76002585e+00 5 4.08661351e+00 9.34771824e+00 -3.45702482e+00 | 4.08661351e+00 9.34771824e+00 -3.45702482e+00 6 3.36985205e+00 -8.27364604e+00 7.08670700e+00 | 3.36985205e+00 -8.27364604e+00 7.08670700e+00 7 -4.93833797e+00 9.70497455e+00 2.13034367e+00 | -4.93833797e+00 9.70497455e+00 2.13034367e+00 8 -2.51812759e+00 -1.07790468e+01 -5.76002585e+00 | -2.51812759e+00 -1.07790468e+01 -5.76002585e+00 9 4.08661351e+00 9.34771824e+00 -3.45702482e+00 | 4.08661351e+00 9.34771824e+00 -3.45702482e+00 10 3.36985205e+00 -8.27364604e+00 7.08670700e+00 | 3.36985205e+00 -8.27364604e+00 7.08670700e+00 11 -4.93833797e+00 9.70497455e+00 2.13034367e+00 | -4.93833797e+00 9.70497455e+00 2.13034367e+00 12 -2.51812759e+00 -1.07790468e+01 -5.76002585e+00 | -2.51812759e+00 -1.07790468e+01 -5.76002585e+00 13 4.08661351e+00 9.34771824e+00 -3.45702482e+00 | 4.08661351e+00 9.34771824e+00 -3.45702482e+00 14 3.36985205e+00 -8.27364604e+00 7.08670700e+00 | 3.36985205e+00 -8.27364604e+00 7.08670700e+00 15 -4.93833797e+00 9.70497455e+00 2.13034367e+00 | -4.93833797e+00 9.70497455e+00 2.13034367e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Mn, PBC = TFF (Configuration in file "config-CoMn-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)) = -14.827221270838892 2^p V(r_1,...,r_N) = -14.8272212708389 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 -2.13060749e+00 -5.17091896e+00 -4.54336756e+00 | -2.13060749e+00 -5.17091896e+00 -4.54336756e+00 1 7.88246891e-01 3.93774518e+00 -2.20081121e+00 | 7.88246891e-01 3.93774518e+00 -2.20081121e+00 2 4.10480766e+00 -4.11620529e+00 3.11738055e+00 | 4.10480766e+00 -4.11620529e+00 3.11738055e+00 3 -2.76244706e+00 5.34937907e+00 3.62679822e+00 | -2.76244706e+00 5.34937907e+00 3.62679822e+00 4 -2.13060749e+00 -5.17091896e+00 -4.54336756e+00 | -2.13060749e+00 -5.17091896e+00 -4.54336756e+00 5 7.88246891e-01 3.93774518e+00 -2.20081121e+00 | 7.88246891e-01 3.93774518e+00 -2.20081121e+00 6 4.10480766e+00 -4.11620529e+00 3.11738055e+00 | 4.10480766e+00 -4.11620529e+00 3.11738055e+00 7 -2.76244706e+00 5.34937907e+00 3.62679822e+00 | -2.76244706e+00 5.34937907e+00 3.62679822e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Mn, PBC = FTT (Configuration in file "config-CoMn-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)) = -18.507753643126307 2^p V(r_1,...,r_N) = -18.50775364312629 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 -8.77446655e+00 5.87192657e+00 -2.60238654e+00 | -8.77446655e+00 5.87192657e+00 -2.60238654e+00 1 1.10058364e+01 -2.00818210e+00 -2.32386435e+00 | 1.10058364e+01 -2.00818210e+00 -2.32386435e+00 2 7.12556934e+00 -1.51699897e+00 1.47721052e-01 | 7.12556934e+00 -1.51699897e+00 1.47721052e-01 3 -9.35693922e+00 -2.34674550e+00 4.77852983e+00 | -9.35693922e+00 -2.34674550e+00 4.77852983e+00 4 -8.77446655e+00 5.87192657e+00 -2.60238654e+00 | -8.77446655e+00 5.87192657e+00 -2.60238654e+00 5 1.10058364e+01 -2.00818210e+00 -2.32386435e+00 | 1.10058364e+01 -2.00818210e+00 -2.32386435e+00 6 7.12556934e+00 -1.51699897e+00 1.47721052e-01 | 7.12556934e+00 -1.51699897e+00 1.47721052e-01 7 -9.35693922e+00 -2.34674550e+00 4.77852983e+00 | -9.35693922e+00 -2.34674550e+00 4.77852983e+00 8 -8.77446655e+00 5.87192657e+00 -2.60238654e+00 | -8.77446655e+00 5.87192657e+00 -2.60238654e+00 9 1.10058364e+01 -2.00818210e+00 -2.32386435e+00 | 1.10058364e+01 -2.00818210e+00 -2.32386435e+00 10 7.12556934e+00 -1.51699897e+00 1.47721052e-01 | 7.12556934e+00 -1.51699897e+00 1.47721052e-01 11 -9.35693922e+00 -2.34674550e+00 4.77852983e+00 | -9.35693922e+00 -2.34674550e+00 4.77852983e+00 12 -8.77446655e+00 5.87192657e+00 -2.60238654e+00 | -8.77446655e+00 5.87192657e+00 -2.60238654e+00 13 1.10058364e+01 -2.00818210e+00 -2.32386435e+00 | 1.10058364e+01 -2.00818210e+00 -2.32386435e+00 14 7.12556934e+00 -1.51699897e+00 1.47721052e-01 | 7.12556934e+00 -1.51699897e+00 1.47721052e-01 15 -9.35693922e+00 -2.34674550e+00 4.77852983e+00 | -9.35693922e+00 -2.34674550e+00 4.77852983e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Mn, PBC = FTF (Configuration in file "config-CoMn-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)) = -5.799145894672361 2^p V(r_1,...,r_N) = -5.799145894672365 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 -5.40410915e+00 -3.30343459e+00 -8.63265225e+00 | -5.40410915e+00 -3.30343459e+00 -8.63265225e+00 1 6.89485233e+00 1.61478773e+00 -6.49381022e+00 | 6.89485233e+00 1.61478773e+00 -6.49381022e+00 2 1.12516067e+01 -7.60113064e+00 7.37595996e+00 | 1.12516067e+01 -7.60113064e+00 7.37595996e+00 3 -1.27423499e+01 9.28977749e+00 7.75050251e+00 | -1.27423499e+01 9.28977749e+00 7.75050251e+00 4 -5.40410915e+00 -3.30343459e+00 -8.63265225e+00 | -5.40410915e+00 -3.30343459e+00 -8.63265225e+00 5 6.89485233e+00 1.61478773e+00 -6.49381022e+00 | 6.89485233e+00 1.61478773e+00 -6.49381022e+00 6 1.12516067e+01 -7.60113064e+00 7.37595996e+00 | 1.12516067e+01 -7.60113064e+00 7.37595996e+00 7 -1.27423499e+01 9.28977749e+00 7.75050251e+00 | -1.27423499e+01 9.28977749e+00 7.75050251e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Co Mn, PBC = FFT (Configuration in file "config-CoMn-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)) = -9.835509662801881 2^p V(r_1,...,r_N) = -9.835509662801883 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 -8.69128497e+00 -6.69239280e+00 5.80337468e+00 | -8.69128497e+00 -6.69239280e+00 5.80337468e+00 1 5.52335739e+00 5.72631981e+00 2.37353038e+00 | 5.52335739e+00 5.72631981e+00 2.37353038e+00 2 8.34907248e+00 -5.70921288e+00 -5.39818405e+00 | 8.34907248e+00 -5.70921288e+00 -5.39818405e+00 3 -5.18114489e+00 6.67528588e+00 -2.77872100e+00 | -5.18114489e+00 6.67528588e+00 -2.77872100e+00 4 -8.69128497e+00 -6.69239280e+00 5.80337468e+00 | -8.69128497e+00 -6.69239280e+00 5.80337468e+00 5 5.52335739e+00 5.72631981e+00 2.37353038e+00 | 5.52335739e+00 5.72631981e+00 2.37353038e+00 6 8.34907248e+00 -5.70921288e+00 -5.39818405e+00 | 8.34907248e+00 -5.70921288e+00 -5.39818405e+00 7 -5.18114489e+00 6.67528588e+00 -2.77872100e+00 | -5.18114489e+00 6.67528588e+00 -2.77872100e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-04-25 15:28:02) ===