Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 19:01:29) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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) = -6.172292896511831 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 = 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) = 40.43173561239596 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) = 7.450356788598789 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) = 28.195180076548706 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) = -8.847438172965367 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) = 14.395996064355884 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) = -3.3220774853134825 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) = 15.720297430090778 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) = -0.3345432261083524 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) = -13.994679462920118 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) = -9.311426157133113 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) = -18.507753643126296 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) = -5.799145894672366 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) = -9.83550966280188 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 (2022-05-23 19:01:47) ===