!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -116.94033253166535 2^p V(r_1,...,r_N) = -116.94033253166546 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 1.35198123e+00 -1.65636209e+00 3.17626606e+00 | 1.35198123e+00 -1.65636209e+00 3.17626606e+00 1 -1.43327770e+00 2.16495823e+00 -4.07497609e+00 | -1.43327770e+00 2.16495823e+00 -4.07497609e+00 2 -2.15388322e+00 -1.92830841e+00 4.40014699e+00 | -2.15388322e+00 -1.92830841e+00 4.40014699e+00 3 2.23517970e+00 1.41971227e+00 -3.50143696e+00 | 2.23517970e+00 1.41971227e+00 -3.50143696e+00 4 1.35198123e+00 -1.65636209e+00 3.17626606e+00 | 1.35198123e+00 -1.65636209e+00 3.17626606e+00 5 -1.43327770e+00 2.16495823e+00 -4.07497609e+00 | -1.43327770e+00 2.16495823e+00 -4.07497609e+00 6 -2.15388322e+00 -1.92830841e+00 4.40014699e+00 | -2.15388322e+00 -1.92830841e+00 4.40014699e+00 7 2.23517970e+00 1.41971227e+00 -3.50143696e+00 | 2.23517970e+00 1.41971227e+00 -3.50143696e+00 8 1.35198123e+00 -1.65636209e+00 3.17626606e+00 | 1.35198123e+00 -1.65636209e+00 3.17626606e+00 9 -1.43327770e+00 2.16495823e+00 -4.07497609e+00 | -1.43327770e+00 2.16495823e+00 -4.07497609e+00 10 -2.15388322e+00 -1.92830841e+00 4.40014699e+00 | -2.15388322e+00 -1.92830841e+00 4.40014699e+00 11 2.23517970e+00 1.41971227e+00 -3.50143696e+00 | 2.23517970e+00 1.41971227e+00 -3.50143696e+00 12 1.35198123e+00 -1.65636209e+00 3.17626606e+00 | 1.35198123e+00 -1.65636209e+00 3.17626606e+00 13 -1.43327770e+00 2.16495823e+00 -4.07497609e+00 | -1.43327770e+00 2.16495823e+00 -4.07497609e+00 14 -2.15388322e+00 -1.92830841e+00 4.40014699e+00 | -2.15388322e+00 -1.92830841e+00 4.40014699e+00 15 2.23517970e+00 1.41971227e+00 -3.50143696e+00 | 2.23517970e+00 1.41971227e+00 -3.50143696e+00 16 1.35198123e+00 -1.65636209e+00 3.17626606e+00 | 1.35198123e+00 -1.65636209e+00 3.17626606e+00 17 -1.43327770e+00 2.16495823e+00 -4.07497609e+00 | -1.43327770e+00 2.16495823e+00 -4.07497609e+00 18 -2.15388322e+00 -1.92830841e+00 4.40014699e+00 | -2.15388322e+00 -1.92830841e+00 4.40014699e+00 19 2.23517970e+00 1.41971227e+00 -3.50143696e+00 | 2.23517970e+00 1.41971227e+00 -3.50143696e+00 20 1.35198123e+00 -1.65636209e+00 3.17626606e+00 | 1.35198123e+00 -1.65636209e+00 3.17626606e+00 21 -1.43327770e+00 2.16495823e+00 -4.07497609e+00 | -1.43327770e+00 2.16495823e+00 -4.07497609e+00 22 -2.15388322e+00 -1.92830841e+00 4.40014699e+00 | -2.15388322e+00 -1.92830841e+00 4.40014699e+00 23 2.23517970e+00 1.41971227e+00 -3.50143696e+00 | 2.23517970e+00 1.41971227e+00 -3.50143696e+00 24 1.35198123e+00 -1.65636209e+00 3.17626606e+00 | 1.35198123e+00 -1.65636209e+00 3.17626606e+00 25 -1.43327770e+00 2.16495823e+00 -4.07497609e+00 | -1.43327770e+00 2.16495823e+00 -4.07497609e+00 26 -2.15388322e+00 -1.92830841e+00 4.40014699e+00 | -2.15388322e+00 -1.92830841e+00 4.40014699e+00 27 2.23517970e+00 1.41971227e+00 -3.50143696e+00 | 2.23517970e+00 1.41971227e+00 -3.50143696e+00 28 1.35198123e+00 -1.65636209e+00 3.17626606e+00 | 1.35198123e+00 -1.65636209e+00 3.17626606e+00 29 -1.43327770e+00 2.16495823e+00 -4.07497609e+00 | -1.43327770e+00 2.16495823e+00 -4.07497609e+00 30 -2.15388322e+00 -1.92830841e+00 4.40014699e+00 | -2.15388322e+00 -1.92830841e+00 4.40014699e+00 31 2.23517970e+00 1.41971227e+00 -3.50143696e+00 | 2.23517970e+00 1.41971227e+00 -3.50143696e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -54.15027688806933 2^p V(r_1,...,r_N) = -54.150276888069314 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 2.38144940e+00 1.18523700e+00 -4.43865631e+00 | 2.38144940e+00 1.18523700e+00 -4.43865631e+00 1 -2.95533037e+00 -1.97003111e-01 -1.61926196e+00 | -2.95533037e+00 -1.97003111e-01 -1.61926196e+00 2 -5.41379356e-01 9.37206566e-01 -1.37028136e+00 | -5.41379356e-01 9.37206566e-01 -1.37028136e+00 3 1.11526032e+00 -1.92544046e+00 7.42819963e+00 | 1.11526032e+00 -1.92544046e+00 7.42819963e+00 4 2.38144940e+00 1.18523700e+00 -4.43865631e+00 | 2.38144940e+00 1.18523700e+00 -4.43865631e+00 5 -2.95533037e+00 -1.97003111e-01 -1.61926196e+00 | -2.95533037e+00 -1.97003111e-01 -1.61926196e+00 6 -5.41379356e-01 9.37206566e-01 -1.37028136e+00 | -5.41379356e-01 9.37206566e-01 -1.37028136e+00 7 1.11526032e+00 -1.92544046e+00 7.42819963e+00 | 1.11526032e+00 -1.92544046e+00 7.42819963e+00 8 2.38144940e+00 1.18523700e+00 -4.43865631e+00 | 2.38144940e+00 1.18523700e+00 -4.43865631e+00 9 -2.95533037e+00 -1.97003111e-01 -1.61926196e+00 | -2.95533037e+00 -1.97003111e-01 -1.61926196e+00 10 -5.41379356e-01 9.37206566e-01 -1.37028136e+00 | -5.41379356e-01 9.37206566e-01 -1.37028136e+00 11 1.11526032e+00 -1.92544046e+00 7.42819963e+00 | 1.11526032e+00 -1.92544046e+00 7.42819963e+00 12 2.38144940e+00 1.18523700e+00 -4.43865631e+00 | 2.38144940e+00 1.18523700e+00 -4.43865631e+00 13 -2.95533037e+00 -1.97003111e-01 -1.61926196e+00 | -2.95533037e+00 -1.97003111e-01 -1.61926196e+00 14 -5.41379356e-01 9.37206566e-01 -1.37028136e+00 | -5.41379356e-01 9.37206566e-01 -1.37028136e+00 15 1.11526032e+00 -1.92544046e+00 7.42819963e+00 | 1.11526032e+00 -1.92544046e+00 7.42819963e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -54.42802984245764 2^p V(r_1,...,r_N) = -54.428029842457626 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 1.48690813e+00 -1.31981794e+00 -2.08043157e+00 | 1.48690813e+00 -1.31981794e+00 -2.08043157e+00 1 -1.47566693e-01 -2.98679828e-01 -8.84755488e-01 | -1.47566693e-01 -2.98679828e-01 -8.84755488e-01 2 -3.69044543e+00 -1.83263113e+00 3.04273016e-01 | -3.69044543e+00 -1.83263113e+00 3.04273016e-01 3 2.35110399e+00 3.45112890e+00 2.66091405e+00 | 2.35110399e+00 3.45112890e+00 2.66091405e+00 4 1.48690813e+00 -1.31981794e+00 -2.08043157e+00 | 1.48690813e+00 -1.31981794e+00 -2.08043157e+00 5 -1.47566693e-01 -2.98679828e-01 -8.84755488e-01 | -1.47566693e-01 -2.98679828e-01 -8.84755488e-01 6 -3.69044543e+00 -1.83263113e+00 3.04273016e-01 | -3.69044543e+00 -1.83263113e+00 3.04273016e-01 7 2.35110399e+00 3.45112890e+00 2.66091405e+00 | 2.35110399e+00 3.45112890e+00 2.66091405e+00 8 1.48690813e+00 -1.31981794e+00 -2.08043157e+00 | 1.48690813e+00 -1.31981794e+00 -2.08043157e+00 9 -1.47566693e-01 -2.98679828e-01 -8.84755488e-01 | -1.47566693e-01 -2.98679828e-01 -8.84755488e-01 10 -3.69044543e+00 -1.83263113e+00 3.04273016e-01 | -3.69044543e+00 -1.83263113e+00 3.04273016e-01 11 2.35110399e+00 3.45112890e+00 2.66091405e+00 | 2.35110399e+00 3.45112890e+00 2.66091405e+00 12 1.48690813e+00 -1.31981794e+00 -2.08043157e+00 | 1.48690813e+00 -1.31981794e+00 -2.08043157e+00 13 -1.47566693e-01 -2.98679828e-01 -8.84755488e-01 | -1.47566693e-01 -2.98679828e-01 -8.84755488e-01 14 -3.69044543e+00 -1.83263113e+00 3.04273016e-01 | -3.69044543e+00 -1.83263113e+00 3.04273016e-01 15 2.35110399e+00 3.45112890e+00 2.66091405e+00 | 2.35110399e+00 3.45112890e+00 2.66091405e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -24.341290870368162 2^p V(r_1,...,r_N) = -24.34129087036816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.03909614e+00 -1.41535479e+00 -2.77730147e+00 | -3.03909614e+00 -1.41535479e+00 -2.77730147e+00 1 1.69319331e+00 -7.77953213e-01 1.10484152e-01 | 1.69319331e+00 -7.77953213e-01 1.10484152e-01 2 6.31885304e+00 -2.04389278e+00 8.55868773e-01 | 6.31885304e+00 -2.04389278e+00 8.55868773e-01 3 -4.97295021e+00 4.23720078e+00 1.81094855e+00 | -4.97295021e+00 4.23720078e+00 1.81094855e+00 4 -3.03909614e+00 -1.41535479e+00 -2.77730147e+00 | -3.03909614e+00 -1.41535479e+00 -2.77730147e+00 5 1.69319331e+00 -7.77953213e-01 1.10484152e-01 | 1.69319331e+00 -7.77953213e-01 1.10484152e-01 6 6.31885304e+00 -2.04389278e+00 8.55868773e-01 | 6.31885304e+00 -2.04389278e+00 8.55868773e-01 7 -4.97295021e+00 4.23720078e+00 1.81094855e+00 | -4.97295021e+00 4.23720078e+00 1.81094855e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -53.75461844015515 2^p V(r_1,...,r_N) = -53.75461844015514 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 -4.28578790e+00 6.32522936e+00 1.84009475e+00 | -4.28578790e+00 6.32522936e+00 1.84009475e+00 1 2.79371492e+00 -4.00239905e+00 -3.88406139e+00 | 2.79371492e+00 -4.00239905e+00 -3.88406139e+00 2 1.23813104e+00 -1.14242469e+00 1.76303914e+00 | 1.23813104e+00 -1.14242469e+00 1.76303914e+00 3 2.53941941e-01 -1.18040562e+00 2.80927498e-01 | 2.53941941e-01 -1.18040562e+00 2.80927498e-01 4 -4.28578790e+00 6.32522936e+00 1.84009475e+00 | -4.28578790e+00 6.32522936e+00 1.84009475e+00 5 2.79371492e+00 -4.00239905e+00 -3.88406139e+00 | 2.79371492e+00 -4.00239905e+00 -3.88406139e+00 6 1.23813104e+00 -1.14242469e+00 1.76303914e+00 | 1.23813104e+00 -1.14242469e+00 1.76303914e+00 7 2.53941941e-01 -1.18040562e+00 2.80927498e-01 | 2.53941941e-01 -1.18040562e+00 2.80927498e-01 8 -4.28578790e+00 6.32522936e+00 1.84009475e+00 | -4.28578790e+00 6.32522936e+00 1.84009475e+00 9 2.79371492e+00 -4.00239905e+00 -3.88406139e+00 | 2.79371492e+00 -4.00239905e+00 -3.88406139e+00 10 1.23813104e+00 -1.14242469e+00 1.76303914e+00 | 1.23813104e+00 -1.14242469e+00 1.76303914e+00 11 2.53941941e-01 -1.18040562e+00 2.80927498e-01 | 2.53941941e-01 -1.18040562e+00 2.80927498e-01 12 -4.28578790e+00 6.32522936e+00 1.84009475e+00 | -4.28578790e+00 6.32522936e+00 1.84009475e+00 13 2.79371492e+00 -4.00239905e+00 -3.88406139e+00 | 2.79371492e+00 -4.00239905e+00 -3.88406139e+00 14 1.23813104e+00 -1.14242469e+00 1.76303914e+00 | 1.23813104e+00 -1.14242469e+00 1.76303914e+00 15 2.53941941e-01 -1.18040562e+00 2.80927498e-01 | 2.53941941e-01 -1.18040562e+00 2.80927498e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -25.58108006038565 2^p V(r_1,...,r_N) = -25.581080060385677 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.03529521e-01 -2.95818240e-01 -1.41799081e+00 | -7.03529521e-01 -2.95818240e-01 -1.41799081e+00 1 1.12719194e+00 -1.02384031e+00 -2.49704754e+00 | 1.12719194e+00 -1.02384031e+00 -2.49704754e+00 2 2.61377869e+00 -8.28982419e-01 2.13090181e+00 | 2.61377869e+00 -8.28982419e-01 2.13090181e+00 3 -3.03744110e+00 2.14864096e+00 1.78413654e+00 | -3.03744110e+00 2.14864096e+00 1.78413654e+00 4 -7.03529521e-01 -2.95818240e-01 -1.41799081e+00 | -7.03529521e-01 -2.95818240e-01 -1.41799081e+00 5 1.12719194e+00 -1.02384031e+00 -2.49704754e+00 | 1.12719194e+00 -1.02384031e+00 -2.49704754e+00 6 2.61377869e+00 -8.28982419e-01 2.13090181e+00 | 2.61377869e+00 -8.28982419e-01 2.13090181e+00 7 -3.03744110e+00 2.14864096e+00 1.78413654e+00 | -3.03744110e+00 2.14864096e+00 1.78413654e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = -25.67256517130997 2^p V(r_1,...,r_N) = -25.672565171309977 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 -5.02179707e-01 1.14869635e+00 -1.38667973e+00 | -5.02179707e-01 1.14869635e+00 -1.38667973e+00 1 2.15816147e+00 -1.25269008e+00 -3.43472073e+00 | 2.15816147e+00 -1.25269008e+00 -3.43472073e+00 2 -6.66353970e-01 2.02851611e+00 1.08960386e+00 | -6.66353970e-01 2.02851611e+00 1.08960386e+00 3 -9.89627790e-01 -1.92452238e+00 3.73179660e+00 | -9.89627790e-01 -1.92452238e+00 3.73179660e+00 4 -5.02179707e-01 1.14869635e+00 -1.38667973e+00 | -5.02179707e-01 1.14869635e+00 -1.38667973e+00 5 2.15816147e+00 -1.25269008e+00 -3.43472073e+00 | 2.15816147e+00 -1.25269008e+00 -3.43472073e+00 6 -6.66353970e-01 2.02851611e+00 1.08960386e+00 | -6.66353970e-01 2.02851611e+00 1.08960386e+00 7 -9.89627790e-01 -1.92452238e+00 3.73179660e+00 | -9.89627790e-01 -1.92452238e+00 3.73179660e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 655.4339348774955 2^p V(r_1,...,r_N) = 655.4339348774957 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 8.03338671e-01 -1.22208798e+01 9.72272470e+00 | 8.03338671e-01 -1.22208798e+01 9.72272470e+00 1 -5.47930226e+00 -9.50841353e+00 3.36952942e+01 | -5.47930226e+00 -9.50841353e+00 3.36952942e+01 2 1.51458709e+01 2.88218905e+01 -1.46870243e+01 | 1.51458709e+01 2.88218905e+01 -1.46870243e+01 3 -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 | -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 4 8.03338671e-01 -1.22208798e+01 9.72272470e+00 | 8.03338671e-01 -1.22208798e+01 9.72272470e+00 5 -5.47930226e+00 -9.50841353e+00 3.36952942e+01 | -5.47930226e+00 -9.50841353e+00 3.36952942e+01 6 1.51458709e+01 2.88218905e+01 -1.46870243e+01 | 1.51458709e+01 2.88218905e+01 -1.46870243e+01 7 -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 | -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 8 8.03338671e-01 -1.22208798e+01 9.72272470e+00 | 8.03338671e-01 -1.22208798e+01 9.72272470e+00 9 -5.47930226e+00 -9.50841353e+00 3.36952942e+01 | -5.47930226e+00 -9.50841353e+00 3.36952942e+01 10 1.51458709e+01 2.88218905e+01 -1.46870243e+01 | 1.51458709e+01 2.88218905e+01 -1.46870243e+01 11 -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 | -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 12 8.03338671e-01 -1.22208798e+01 9.72272470e+00 | 8.03338671e-01 -1.22208798e+01 9.72272470e+00 13 -5.47930226e+00 -9.50841353e+00 3.36952942e+01 | -5.47930226e+00 -9.50841353e+00 3.36952942e+01 14 1.51458709e+01 2.88218905e+01 -1.46870243e+01 | 1.51458709e+01 2.88218905e+01 -1.46870243e+01 15 -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 | -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 16 8.03338671e-01 -1.22208798e+01 9.72272470e+00 | 8.03338671e-01 -1.22208798e+01 9.72272470e+00 17 -5.47930226e+00 -9.50841353e+00 3.36952942e+01 | -5.47930226e+00 -9.50841353e+00 3.36952942e+01 18 1.51458709e+01 2.88218905e+01 -1.46870243e+01 | 1.51458709e+01 2.88218905e+01 -1.46870243e+01 19 -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 | -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 20 8.03338671e-01 -1.22208798e+01 9.72272470e+00 | 8.03338671e-01 -1.22208798e+01 9.72272470e+00 21 -5.47930226e+00 -9.50841353e+00 3.36952942e+01 | -5.47930226e+00 -9.50841353e+00 3.36952942e+01 22 1.51458709e+01 2.88218905e+01 -1.46870243e+01 | 1.51458709e+01 2.88218905e+01 -1.46870243e+01 23 -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 | -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 24 8.03338671e-01 -1.22208798e+01 9.72272470e+00 | 8.03338671e-01 -1.22208798e+01 9.72272470e+00 25 -5.47930226e+00 -9.50841353e+00 3.36952942e+01 | -5.47930226e+00 -9.50841353e+00 3.36952942e+01 26 1.51458709e+01 2.88218905e+01 -1.46870243e+01 | 1.51458709e+01 2.88218905e+01 -1.46870243e+01 27 -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 | -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 28 8.03338671e-01 -1.22208798e+01 9.72272470e+00 | 8.03338671e-01 -1.22208798e+01 9.72272470e+00 29 -5.47930226e+00 -9.50841353e+00 3.36952942e+01 | -5.47930226e+00 -9.50841353e+00 3.36952942e+01 30 1.51458709e+01 2.88218905e+01 -1.46870243e+01 | 1.51458709e+01 2.88218905e+01 -1.46870243e+01 31 -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 | -1.04699073e+01 -7.09259724e+00 -2.87309946e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 269.7221432111995 2^p V(r_1,...,r_N) = 269.72214321119964 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 1.87087780e+01 2.43706066e+01 -5.39769463e+01 | 1.87087780e+01 2.43706066e+01 -5.39769463e+01 1 -2.00160034e+01 -2.66968471e+01 -3.64494512e+01 | -2.00160034e+01 -2.66968471e+01 -3.64494512e+01 2 -3.68183813e+01 4.51895802e+01 5.48888232e+01 | -3.68183813e+01 4.51895802e+01 5.48888232e+01 3 3.81256066e+01 -4.28633397e+01 3.55375744e+01 | 3.81256066e+01 -4.28633397e+01 3.55375744e+01 4 1.87087780e+01 2.43706066e+01 -5.39769463e+01 | 1.87087780e+01 2.43706066e+01 -5.39769463e+01 5 -2.00160034e+01 -2.66968471e+01 -3.64494512e+01 | -2.00160034e+01 -2.66968471e+01 -3.64494512e+01 6 -3.68183813e+01 4.51895802e+01 5.48888232e+01 | -3.68183813e+01 4.51895802e+01 5.48888232e+01 7 3.81256066e+01 -4.28633397e+01 3.55375744e+01 | 3.81256066e+01 -4.28633397e+01 3.55375744e+01 8 1.87087780e+01 2.43706066e+01 -5.39769463e+01 | 1.87087780e+01 2.43706066e+01 -5.39769463e+01 9 -2.00160034e+01 -2.66968471e+01 -3.64494512e+01 | -2.00160034e+01 -2.66968471e+01 -3.64494512e+01 10 -3.68183813e+01 4.51895802e+01 5.48888232e+01 | -3.68183813e+01 4.51895802e+01 5.48888232e+01 11 3.81256066e+01 -4.28633397e+01 3.55375744e+01 | 3.81256066e+01 -4.28633397e+01 3.55375744e+01 12 1.87087780e+01 2.43706066e+01 -5.39769463e+01 | 1.87087780e+01 2.43706066e+01 -5.39769463e+01 13 -2.00160034e+01 -2.66968471e+01 -3.64494512e+01 | -2.00160034e+01 -2.66968471e+01 -3.64494512e+01 14 -3.68183813e+01 4.51895802e+01 5.48888232e+01 | -3.68183813e+01 4.51895802e+01 5.48888232e+01 15 3.81256066e+01 -4.28633397e+01 3.55375744e+01 | 3.81256066e+01 -4.28633397e+01 3.55375744e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 211.54302040014502 2^p V(r_1,...,r_N) = 211.5430204001451 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.15511196e+01 -5.33513286e+01 3.17225884e+01 | -3.15511196e+01 -5.33513286e+01 3.17225884e+01 1 2.00288910e+01 4.73906089e+01 8.92100599e+00 | 2.00288910e+01 4.73906089e+01 8.92100599e+00 2 1.94136311e+01 -4.84608443e+01 -2.72469667e+01 | 1.94136311e+01 -4.84608443e+01 -2.72469667e+01 3 -7.89140243e+00 5.44215640e+01 -1.33966277e+01 | -7.89140243e+00 5.44215640e+01 -1.33966277e+01 4 -3.15511196e+01 -5.33513286e+01 3.17225884e+01 | -3.15511196e+01 -5.33513286e+01 3.17225884e+01 5 2.00288910e+01 4.73906089e+01 8.92100599e+00 | 2.00288910e+01 4.73906089e+01 8.92100599e+00 6 1.94136311e+01 -4.84608443e+01 -2.72469667e+01 | 1.94136311e+01 -4.84608443e+01 -2.72469667e+01 7 -7.89140243e+00 5.44215640e+01 -1.33966277e+01 | -7.89140243e+00 5.44215640e+01 -1.33966277e+01 8 -3.15511196e+01 -5.33513286e+01 3.17225884e+01 | -3.15511196e+01 -5.33513286e+01 3.17225884e+01 9 2.00288910e+01 4.73906089e+01 8.92100599e+00 | 2.00288910e+01 4.73906089e+01 8.92100599e+00 10 1.94136311e+01 -4.84608443e+01 -2.72469667e+01 | 1.94136311e+01 -4.84608443e+01 -2.72469667e+01 11 -7.89140243e+00 5.44215640e+01 -1.33966277e+01 | -7.89140243e+00 5.44215640e+01 -1.33966277e+01 12 -3.15511196e+01 -5.33513286e+01 3.17225884e+01 | -3.15511196e+01 -5.33513286e+01 3.17225884e+01 13 2.00288910e+01 4.73906089e+01 8.92100599e+00 | 2.00288910e+01 4.73906089e+01 8.92100599e+00 14 1.94136311e+01 -4.84608443e+01 -2.72469667e+01 | 1.94136311e+01 -4.84608443e+01 -2.72469667e+01 15 -7.89140243e+00 5.44215640e+01 -1.33966277e+01 | -7.89140243e+00 5.44215640e+01 -1.33966277e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 51.60851449988736 2^p V(r_1,...,r_N) = 51.60851449988736 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 -5.30566087e+00 -4.10863625e+01 -3.29080621e+01 | -5.30566087e+00 -4.10863625e+01 -3.29080621e+01 1 2.64853847e+00 3.19671906e+01 -2.19540465e+01 | 2.64853847e+00 3.19671906e+01 -2.19540465e+01 2 -9.79749865e+00 -2.19855545e+01 2.18867605e+01 | -9.79749865e+00 -2.19855545e+01 2.18867605e+01 3 1.24546210e+01 3.11047264e+01 3.29753481e+01 | 1.24546210e+01 3.11047264e+01 3.29753481e+01 4 -5.30566087e+00 -4.10863625e+01 -3.29080621e+01 | -5.30566087e+00 -4.10863625e+01 -3.29080621e+01 5 2.64853847e+00 3.19671906e+01 -2.19540465e+01 | 2.64853847e+00 3.19671906e+01 -2.19540465e+01 6 -9.79749865e+00 -2.19855545e+01 2.18867605e+01 | -9.79749865e+00 -2.19855545e+01 2.18867605e+01 7 1.24546210e+01 3.11047264e+01 3.29753481e+01 | 1.24546210e+01 3.11047264e+01 3.29753481e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 208.88144128080282 2^p V(r_1,...,r_N) = 208.88144128080276 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 -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 | -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 1 5.42742197e+01 2.28150403e+01 -3.37329199e+01 | 5.42742197e+01 2.28150403e+01 -3.37329199e+01 2 4.19765266e+01 -3.86530860e+01 4.52489182e+01 | 4.19765266e+01 -3.86530860e+01 4.52489182e+01 3 -5.06129767e+01 4.30521486e+01 3.52231766e+01 | -5.06129767e+01 4.30521486e+01 3.52231766e+01 4 -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 | -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 5 5.42742197e+01 2.28150403e+01 -3.37329199e+01 | 5.42742197e+01 2.28150403e+01 -3.37329199e+01 6 4.19765266e+01 -3.86530860e+01 4.52489182e+01 | 4.19765266e+01 -3.86530860e+01 4.52489182e+01 7 -5.06129767e+01 4.30521486e+01 3.52231766e+01 | -5.06129767e+01 4.30521486e+01 3.52231766e+01 8 -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 | -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 9 5.42742197e+01 2.28150403e+01 -3.37329199e+01 | 5.42742197e+01 2.28150403e+01 -3.37329199e+01 10 4.19765266e+01 -3.86530860e+01 4.52489182e+01 | 4.19765266e+01 -3.86530860e+01 4.52489182e+01 11 -5.06129767e+01 4.30521486e+01 3.52231766e+01 | -5.06129767e+01 4.30521486e+01 3.52231766e+01 12 -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 | -4.56377696e+01 -2.72141028e+01 -4.67391748e+01 13 5.42742197e+01 2.28150403e+01 -3.37329199e+01 | 5.42742197e+01 2.28150403e+01 -3.37329199e+01 14 4.19765266e+01 -3.86530860e+01 4.52489182e+01 | 4.19765266e+01 -3.86530860e+01 4.52489182e+01 15 -5.06129767e+01 4.30521486e+01 3.52231766e+01 | -5.06129767e+01 4.30521486e+01 3.52231766e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 59.50531350985189 2^p V(r_1,...,r_N) = 59.505313509851916 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33158468e+01 2.57424108e+00 -4.54369602e+01 | -3.33158468e+01 2.57424108e+00 -4.54369602e+01 1 2.07934483e+01 -4.98607312e+00 -2.52204661e+01 | 2.07934483e+01 -4.98607312e+00 -2.52204661e+01 2 3.77535537e+01 4.70144567e+00 3.68701066e+01 | 3.77535537e+01 4.70144567e+00 3.68701066e+01 3 -2.52311553e+01 -2.28961363e+00 3.37873197e+01 | -2.52311553e+01 -2.28961363e+00 3.37873197e+01 4 -3.33158468e+01 2.57424108e+00 -4.54369602e+01 | -3.33158468e+01 2.57424108e+00 -4.54369602e+01 5 2.07934483e+01 -4.98607312e+00 -2.52204661e+01 | 2.07934483e+01 -4.98607312e+00 -2.52204661e+01 6 3.77535537e+01 4.70144567e+00 3.68701066e+01 | 3.77535537e+01 4.70144567e+00 3.68701066e+01 7 -2.52311553e+01 -2.28961363e+00 3.37873197e+01 | -2.52311553e+01 -2.28961363e+00 3.37873197e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 94.07895186206369 2^p V(r_1,...,r_N) = 94.07895186206366 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 -5.11081535e+01 -4.00355374e+01 -1.32098453e+01 | -5.11081535e+01 -4.00355374e+01 -1.32098453e+01 1 2.37103233e+01 5.19729105e+01 -7.31806187e-01 | 2.37103233e+01 5.19729105e+01 -7.31806187e-01 2 7.64976160e+01 -4.90964865e+01 -5.94814487e+00 | 7.64976160e+01 -4.90964865e+01 -5.94814487e+00 3 -4.90997858e+01 3.71591134e+01 1.98897963e+01 | -4.90997858e+01 3.71591134e+01 1.98897963e+01 4 -5.11081535e+01 -4.00355374e+01 -1.32098453e+01 | -5.11081535e+01 -4.00355374e+01 -1.32098453e+01 5 2.37103233e+01 5.19729105e+01 -7.31806187e-01 | 2.37103233e+01 5.19729105e+01 -7.31806187e-01 6 7.64976160e+01 -4.90964865e+01 -5.94814487e+00 | 7.64976160e+01 -4.90964865e+01 -5.94814487e+00 7 -4.90997858e+01 3.71591134e+01 1.98897963e+01 | -4.90997858e+01 3.71591134e+01 1.98897963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-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)) = 21.366267797938832 2^p V(r_1,...,r_N) = 21.366267797938445 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 1.31957964e+01 1.00482645e+01 1.42112669e+01 | 1.31957964e+01 1.00482645e+01 1.42112669e+01 1 -1.15807750e+01 -1.03923714e+01 1.97242623e+00 | -1.15807750e+01 -1.03923714e+01 1.97242623e+00 2 -6.21021381e+00 3.69827174e+00 -8.36522863e+00 | -6.21021381e+00 3.69827174e+00 -8.36522863e+00 3 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 | 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 4 1.31957964e+01 1.00482645e+01 1.42112669e+01 | 1.31957964e+01 1.00482645e+01 1.42112669e+01 5 -1.15807750e+01 -1.03923714e+01 1.97242623e+00 | -1.15807750e+01 -1.03923714e+01 1.97242623e+00 6 -6.21021381e+00 3.69827174e+00 -8.36522863e+00 | -6.21021381e+00 3.69827174e+00 -8.36522863e+00 7 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 | 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 8 1.31957964e+01 1.00482645e+01 1.42112669e+01 | 1.31957964e+01 1.00482645e+01 1.42112669e+01 9 -1.15807750e+01 -1.03923714e+01 1.97242623e+00 | -1.15807750e+01 -1.03923714e+01 1.97242623e+00 10 -6.21021381e+00 3.69827174e+00 -8.36522863e+00 | -6.21021381e+00 3.69827174e+00 -8.36522863e+00 11 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 | 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 12 1.31957964e+01 1.00482645e+01 1.42112669e+01 | 1.31957964e+01 1.00482645e+01 1.42112669e+01 13 -1.15807750e+01 -1.03923714e+01 1.97242623e+00 | -1.15807750e+01 -1.03923714e+01 1.97242623e+00 14 -6.21021381e+00 3.69827174e+00 -8.36522863e+00 | -6.21021381e+00 3.69827174e+00 -8.36522863e+00 15 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 | 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 16 1.31957964e+01 1.00482645e+01 1.42112669e+01 | 1.31957964e+01 1.00482645e+01 1.42112669e+01 17 -1.15807750e+01 -1.03923714e+01 1.97242623e+00 | -1.15807750e+01 -1.03923714e+01 1.97242623e+00 18 -6.21021381e+00 3.69827174e+00 -8.36522863e+00 | -6.21021381e+00 3.69827174e+00 -8.36522863e+00 19 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 | 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 20 1.31957964e+01 1.00482645e+01 1.42112669e+01 | 1.31957964e+01 1.00482645e+01 1.42112669e+01 21 -1.15807750e+01 -1.03923714e+01 1.97242623e+00 | -1.15807750e+01 -1.03923714e+01 1.97242623e+00 22 -6.21021381e+00 3.69827174e+00 -8.36522863e+00 | -6.21021381e+00 3.69827174e+00 -8.36522863e+00 23 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 | 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 24 1.31957964e+01 1.00482645e+01 1.42112669e+01 | 1.31957964e+01 1.00482645e+01 1.42112669e+01 25 -1.15807750e+01 -1.03923714e+01 1.97242623e+00 | -1.15807750e+01 -1.03923714e+01 1.97242623e+00 26 -6.21021381e+00 3.69827174e+00 -8.36522863e+00 | -6.21021381e+00 3.69827174e+00 -8.36522863e+00 27 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 | 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 28 1.31957964e+01 1.00482645e+01 1.42112669e+01 | 1.31957964e+01 1.00482645e+01 1.42112669e+01 29 -1.15807750e+01 -1.03923714e+01 1.97242623e+00 | -1.15807750e+01 -1.03923714e+01 1.97242623e+00 30 -6.21021381e+00 3.69827174e+00 -8.36522863e+00 | -6.21021381e+00 3.69827174e+00 -8.36522863e+00 31 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 | 4.59519247e+00 -3.35416490e+00 -7.81846452e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = -13.708442176517172 2^p V(r_1,...,r_N) = -13.708442176517234 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 4.25245490e-01 3.33563736e+00 -7.28979888e+00 | 4.25245490e-01 3.33563736e+00 -7.28979888e+00 1 9.28569672e-01 6.05362246e-01 -2.65246893e+00 | 9.28569672e-01 6.05362246e-01 -2.65246893e+00 2 8.17948621e+00 -1.07072119e+01 1.90362831e+00 | 8.17948621e+00 -1.07072119e+01 1.90362831e+00 3 -9.53330137e+00 6.76621233e+00 8.03863950e+00 | -9.53330137e+00 6.76621233e+00 8.03863950e+00 4 4.25245490e-01 3.33563736e+00 -7.28979888e+00 | 4.25245490e-01 3.33563736e+00 -7.28979888e+00 5 9.28569672e-01 6.05362246e-01 -2.65246893e+00 | 9.28569672e-01 6.05362246e-01 -2.65246893e+00 6 8.17948621e+00 -1.07072119e+01 1.90362831e+00 | 8.17948621e+00 -1.07072119e+01 1.90362831e+00 7 -9.53330137e+00 6.76621233e+00 8.03863950e+00 | -9.53330137e+00 6.76621233e+00 8.03863950e+00 8 4.25245490e-01 3.33563736e+00 -7.28979888e+00 | 4.25245490e-01 3.33563736e+00 -7.28979888e+00 9 9.28569672e-01 6.05362246e-01 -2.65246893e+00 | 9.28569672e-01 6.05362246e-01 -2.65246893e+00 10 8.17948621e+00 -1.07072119e+01 1.90362831e+00 | 8.17948621e+00 -1.07072119e+01 1.90362831e+00 11 -9.53330137e+00 6.76621233e+00 8.03863950e+00 | -9.53330137e+00 6.76621233e+00 8.03863950e+00 12 4.25245490e-01 3.33563736e+00 -7.28979888e+00 | 4.25245490e-01 3.33563736e+00 -7.28979888e+00 13 9.28569672e-01 6.05362246e-01 -2.65246893e+00 | 9.28569672e-01 6.05362246e-01 -2.65246893e+00 14 8.17948621e+00 -1.07072119e+01 1.90362831e+00 | 8.17948621e+00 -1.07072119e+01 1.90362831e+00 15 -9.53330137e+00 6.76621233e+00 8.03863950e+00 | -9.53330137e+00 6.76621233e+00 8.03863950e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = 17.553787057136205 2^p V(r_1,...,r_N) = 17.553787057136198 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 1.33299893e+01 -3.52260687e+01 -1.65150188e+01 | 1.33299893e+01 -3.52260687e+01 -1.65150188e+01 1 -7.61130218e+00 1.13187657e+01 -1.15073845e+01 | -7.61130218e+00 1.13187657e+01 -1.15073845e+01 2 -1.69677462e+01 -1.59269881e+01 1.17658850e-01 | -1.69677462e+01 -1.59269881e+01 1.17658850e-01 3 1.12490590e+01 3.98342911e+01 2.79047444e+01 | 1.12490590e+01 3.98342911e+01 2.79047444e+01 4 1.33299893e+01 -3.52260687e+01 -1.65150188e+01 | 1.33299893e+01 -3.52260687e+01 -1.65150188e+01 5 -7.61130218e+00 1.13187657e+01 -1.15073845e+01 | -7.61130218e+00 1.13187657e+01 -1.15073845e+01 6 -1.69677462e+01 -1.59269881e+01 1.17658850e-01 | -1.69677462e+01 -1.59269881e+01 1.17658850e-01 7 1.12490590e+01 3.98342911e+01 2.79047444e+01 | 1.12490590e+01 3.98342911e+01 2.79047444e+01 8 1.33299893e+01 -3.52260687e+01 -1.65150188e+01 | 1.33299893e+01 -3.52260687e+01 -1.65150188e+01 9 -7.61130218e+00 1.13187657e+01 -1.15073845e+01 | -7.61130218e+00 1.13187657e+01 -1.15073845e+01 10 -1.69677462e+01 -1.59269881e+01 1.17658850e-01 | -1.69677462e+01 -1.59269881e+01 1.17658850e-01 11 1.12490590e+01 3.98342911e+01 2.79047444e+01 | 1.12490590e+01 3.98342911e+01 2.79047444e+01 12 1.33299893e+01 -3.52260687e+01 -1.65150188e+01 | 1.33299893e+01 -3.52260687e+01 -1.65150188e+01 13 -7.61130218e+00 1.13187657e+01 -1.15073845e+01 | -7.61130218e+00 1.13187657e+01 -1.15073845e+01 14 -1.69677462e+01 -1.59269881e+01 1.17658850e-01 | -1.69677462e+01 -1.59269881e+01 1.17658850e-01 15 1.12490590e+01 3.98342911e+01 2.79047444e+01 | 1.12490590e+01 3.98342911e+01 2.79047444e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-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)) = -17.35722456984788 2^p V(r_1,...,r_N) = -17.357224569847883 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 -8.36274162e+00 -4.87567236e+00 -2.31671636e+01 | -8.36274162e+00 -4.87567236e+00 -2.31671636e+01 1 3.07989672e+00 4.38688172e+00 -4.15251283e+00 | 3.07989672e+00 4.38688172e+00 -4.15251283e+00 2 8.72516248e-01 -2.49587879e-01 2.33984911e+01 | 8.72516248e-01 -2.49587879e-01 2.33984911e+01 3 4.41032865e+00 7.38378512e-01 3.92118538e+00 | 4.41032865e+00 7.38378512e-01 3.92118538e+00 4 -8.36274162e+00 -4.87567236e+00 -2.31671636e+01 | -8.36274162e+00 -4.87567236e+00 -2.31671636e+01 5 3.07989672e+00 4.38688172e+00 -4.15251283e+00 | 3.07989672e+00 4.38688172e+00 -4.15251283e+00 6 8.72516248e-01 -2.49587879e-01 2.33984911e+01 | 8.72516248e-01 -2.49587879e-01 2.33984911e+01 7 4.41032865e+00 7.38378512e-01 3.92118538e+00 | 4.41032865e+00 7.38378512e-01 3.92118538e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.771791890506318 2^p V(r_1,...,r_N) = -2.7717918905063286 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 -1.68648265e+01 4.38464654e+00 7.87793086e+00 | -1.68648265e+01 4.38464654e+00 7.87793086e+00 1 3.02767386e+01 -1.31072668e+01 2.01044544e+01 | 3.02767386e+01 -1.31072668e+01 2.01044544e+01 2 3.22167486e+00 1.41744444e+01 -1.06949494e+01 | 3.22167486e+00 1.41744444e+01 -1.06949494e+01 3 -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 | -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 4 -1.68648265e+01 4.38464654e+00 7.87793086e+00 | -1.68648265e+01 4.38464654e+00 7.87793086e+00 5 3.02767386e+01 -1.31072668e+01 2.01044544e+01 | 3.02767386e+01 -1.31072668e+01 2.01044544e+01 6 3.22167486e+00 1.41744444e+01 -1.06949494e+01 | 3.22167486e+00 1.41744444e+01 -1.06949494e+01 7 -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 | -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 8 -1.68648265e+01 4.38464654e+00 7.87793086e+00 | -1.68648265e+01 4.38464654e+00 7.87793086e+00 9 3.02767386e+01 -1.31072668e+01 2.01044544e+01 | 3.02767386e+01 -1.31072668e+01 2.01044544e+01 10 3.22167486e+00 1.41744444e+01 -1.06949494e+01 | 3.22167486e+00 1.41744444e+01 -1.06949494e+01 11 -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 | -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 12 -1.68648265e+01 4.38464654e+00 7.87793086e+00 | -1.68648265e+01 4.38464654e+00 7.87793086e+00 13 3.02767386e+01 -1.31072668e+01 2.01044544e+01 | 3.02767386e+01 -1.31072668e+01 2.01044544e+01 14 3.22167486e+00 1.41744444e+01 -1.06949494e+01 | 3.22167486e+00 1.41744444e+01 -1.06949494e+01 15 -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 | -1.66335870e+01 -5.45182408e+00 -1.72874359e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = -4.270232810991336 2^p V(r_1,...,r_N) = -4.27023281099134 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 -1.00914436e+01 -1.13301134e+01 -1.86246966e+01 | -1.00914436e+01 -1.13301134e+01 -1.86246966e+01 1 1.53099592e+01 6.63289408e+00 -7.10244082e+00 | 1.53099592e+01 6.63289408e+00 -7.10244082e+00 2 7.65784045e+00 6.69681937e+00 3.12393521e+00 | 7.65784045e+00 6.69681937e+00 3.12393521e+00 3 -1.28763560e+01 -1.99960003e+00 2.26032022e+01 | -1.28763560e+01 -1.99960003e+00 2.26032022e+01 4 -1.00914436e+01 -1.13301134e+01 -1.86246966e+01 | -1.00914436e+01 -1.13301134e+01 -1.86246966e+01 5 1.53099592e+01 6.63289408e+00 -7.10244082e+00 | 1.53099592e+01 6.63289408e+00 -7.10244082e+00 6 7.65784045e+00 6.69681937e+00 3.12393521e+00 | 7.65784045e+00 6.69681937e+00 3.12393521e+00 7 -1.28763560e+01 -1.99960003e+00 2.26032022e+01 | -1.28763560e+01 -1.99960003e+00 2.26032022e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = -5.496377880171487 2^p V(r_1,...,r_N) = -5.496377880171485 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 -5.54168960e+00 -6.46218828e+00 -6.07445206e+00 | -5.54168960e+00 -6.46218828e+00 -6.07445206e+00 1 7.85496228e+00 5.85869432e+00 -9.39234874e+00 | 7.85496228e+00 5.85869432e+00 -9.39234874e+00 2 2.45918223e+01 -2.50823317e+01 7.23761934e+00 | 2.45918223e+01 -2.50823317e+01 7.23761934e+00 3 -2.69050950e+01 2.56858256e+01 8.22918145e+00 | -2.69050950e+01 2.56858256e+01 8.22918145e+00 4 -5.54168960e+00 -6.46218828e+00 -6.07445206e+00 | -5.54168960e+00 -6.46218828e+00 -6.07445206e+00 5 7.85496228e+00 5.85869432e+00 -9.39234874e+00 | 7.85496228e+00 5.85869432e+00 -9.39234874e+00 6 2.45918223e+01 -2.50823317e+01 7.23761934e+00 | 2.45918223e+01 -2.50823317e+01 7.23761934e+00 7 -2.69050950e+01 2.56858256e+01 8.22918145e+00 | -2.69050950e+01 2.56858256e+01 8.22918145e+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.