Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-02-28 22:11:37) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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)) = 5391.24870772 2^p V(r_1,...,r_N) = 5391.24870772 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 -5.65809361e+01 -5.92315140e+01 8.67479602e+01 | -5.65809361e+01 -5.92315140e+01 8.67479602e+01 1 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 | 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 2 -1.25095120e+02 5.23007950e+01 -7.90309548e+00 | -1.25095120e+02 5.23007950e+01 -7.90309548e+00 3 1.36376959e+02 8.57042162e+01 -3.78363148e+01 | 1.36376959e+02 8.57042162e+01 -3.78363148e+01 4 -5.65809361e+01 -5.92315140e+01 8.67479602e+01 | -5.65809361e+01 -5.92315140e+01 8.67479602e+01 5 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 | 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 6 -1.25095120e+02 5.23007950e+01 -7.90309548e+00 | -1.25095120e+02 5.23007950e+01 -7.90309548e+00 7 1.36376959e+02 8.57042162e+01 -3.78363148e+01 | 1.36376959e+02 8.57042162e+01 -3.78363148e+01 8 -5.65809361e+01 -5.92315140e+01 8.67479602e+01 | -5.65809361e+01 -5.92315140e+01 8.67479602e+01 9 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 | 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 10 -1.25095120e+02 5.23007950e+01 -7.90309548e+00 | -1.25095120e+02 5.23007950e+01 -7.90309548e+00 11 1.36376959e+02 8.57042162e+01 -3.78363148e+01 | 1.36376959e+02 8.57042162e+01 -3.78363148e+01 12 -5.65809361e+01 -5.92315140e+01 8.67479602e+01 | -5.65809361e+01 -5.92315140e+01 8.67479602e+01 13 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 | 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 14 -1.25095120e+02 5.23007950e+01 -7.90309548e+00 | -1.25095120e+02 5.23007950e+01 -7.90309548e+00 15 1.36376959e+02 8.57042162e+01 -3.78363148e+01 | 1.36376959e+02 8.57042162e+01 -3.78363148e+01 16 -5.65809361e+01 -5.92315140e+01 8.67479602e+01 | -5.65809361e+01 -5.92315140e+01 8.67479602e+01 17 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 | 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 18 -1.25095120e+02 5.23007950e+01 -7.90309548e+00 | -1.25095120e+02 5.23007950e+01 -7.90309548e+00 19 1.36376959e+02 8.57042162e+01 -3.78363148e+01 | 1.36376959e+02 8.57042162e+01 -3.78363148e+01 20 -5.65809361e+01 -5.92315140e+01 8.67479602e+01 | -5.65809361e+01 -5.92315140e+01 8.67479602e+01 21 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 | 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 22 -1.25095120e+02 5.23007950e+01 -7.90309548e+00 | -1.25095120e+02 5.23007950e+01 -7.90309548e+00 23 1.36376959e+02 8.57042162e+01 -3.78363148e+01 | 1.36376959e+02 8.57042162e+01 -3.78363148e+01 24 -5.65809361e+01 -5.92315140e+01 8.67479602e+01 | -5.65809361e+01 -5.92315140e+01 8.67479602e+01 25 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 | 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 26 -1.25095120e+02 5.23007950e+01 -7.90309548e+00 | -1.25095120e+02 5.23007950e+01 -7.90309548e+00 27 1.36376959e+02 8.57042162e+01 -3.78363148e+01 | 1.36376959e+02 8.57042162e+01 -3.78363148e+01 28 -5.65809361e+01 -5.92315140e+01 8.67479602e+01 | -5.65809361e+01 -5.92315140e+01 8.67479602e+01 29 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 | 4.52990968e+01 -7.87734972e+01 -4.10085499e+01 30 -1.25095120e+02 5.23007950e+01 -7.90309548e+00 | -1.25095120e+02 5.23007950e+01 -7.90309548e+00 31 1.36376959e+02 8.57042162e+01 -3.78363148e+01 | 1.36376959e+02 8.57042162e+01 -3.78363148e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1622.07406325 2^p V(r_1,...,r_N) = 1622.07406325 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 1.09732386e+02 1.13963125e+01 -1.66898606e+02 | 1.09732386e+02 1.13963125e+01 -1.66898606e+02 1 -4.96101994e+01 7.85383264e+01 -2.31608910e+02 | -4.96101994e+01 7.85383264e+01 -2.31608910e+02 2 -6.63770160e+01 -6.53704863e+01 1.72716622e+02 | -6.63770160e+01 -6.53704863e+01 1.72716622e+02 3 6.25482976e+00 -2.45641527e+01 2.25790893e+02 | 6.25482976e+00 -2.45641527e+01 2.25790893e+02 4 1.09732386e+02 1.13963125e+01 -1.66898606e+02 | 1.09732386e+02 1.13963125e+01 -1.66898606e+02 5 -4.96101994e+01 7.85383264e+01 -2.31608910e+02 | -4.96101994e+01 7.85383264e+01 -2.31608910e+02 6 -6.63770160e+01 -6.53704863e+01 1.72716622e+02 | -6.63770160e+01 -6.53704863e+01 1.72716622e+02 7 6.25482976e+00 -2.45641527e+01 2.25790893e+02 | 6.25482976e+00 -2.45641527e+01 2.25790893e+02 8 1.09732386e+02 1.13963125e+01 -1.66898606e+02 | 1.09732386e+02 1.13963125e+01 -1.66898606e+02 9 -4.96101994e+01 7.85383264e+01 -2.31608910e+02 | -4.96101994e+01 7.85383264e+01 -2.31608910e+02 10 -6.63770160e+01 -6.53704863e+01 1.72716622e+02 | -6.63770160e+01 -6.53704863e+01 1.72716622e+02 11 6.25482976e+00 -2.45641527e+01 2.25790893e+02 | 6.25482976e+00 -2.45641527e+01 2.25790893e+02 12 1.09732386e+02 1.13963125e+01 -1.66898606e+02 | 1.09732386e+02 1.13963125e+01 -1.66898606e+02 13 -4.96101994e+01 7.85383264e+01 -2.31608910e+02 | -4.96101994e+01 7.85383264e+01 -2.31608910e+02 14 -6.63770160e+01 -6.53704863e+01 1.72716622e+02 | -6.63770160e+01 -6.53704863e+01 1.72716622e+02 15 6.25482976e+00 -2.45641527e+01 2.25790893e+02 | 6.25482976e+00 -2.45641527e+01 2.25790893e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1780.51750028 2^p V(r_1,...,r_N) = 1780.51750028 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 -7.42869831e+01 -1.80084175e+02 -2.28707921e+01 | -7.42869831e+01 -1.80084175e+02 -2.28707921e+01 1 3.57215928e+01 2.02265195e+02 7.03407134e+01 | 3.57215928e+01 2.02265195e+02 7.03407134e+01 2 4.73136303e+01 -2.39231191e+02 -4.03959673e+01 | 4.73136303e+01 -2.39231191e+02 -4.03959673e+01 3 -8.74823997e+00 2.17050171e+02 -7.07395397e+00 | -8.74823997e+00 2.17050171e+02 -7.07395397e+00 4 -7.42869831e+01 -1.80084175e+02 -2.28707921e+01 | -7.42869831e+01 -1.80084175e+02 -2.28707921e+01 5 3.57215928e+01 2.02265195e+02 7.03407134e+01 | 3.57215928e+01 2.02265195e+02 7.03407134e+01 6 4.73136303e+01 -2.39231191e+02 -4.03959673e+01 | 4.73136303e+01 -2.39231191e+02 -4.03959673e+01 7 -8.74823997e+00 2.17050171e+02 -7.07395397e+00 | -8.74823997e+00 2.17050171e+02 -7.07395397e+00 8 -7.42869831e+01 -1.80084175e+02 -2.28707921e+01 | -7.42869831e+01 -1.80084175e+02 -2.28707921e+01 9 3.57215928e+01 2.02265195e+02 7.03407134e+01 | 3.57215928e+01 2.02265195e+02 7.03407134e+01 10 4.73136303e+01 -2.39231191e+02 -4.03959673e+01 | 4.73136303e+01 -2.39231191e+02 -4.03959673e+01 11 -8.74823997e+00 2.17050171e+02 -7.07395397e+00 | -8.74823997e+00 2.17050171e+02 -7.07395397e+00 12 -7.42869831e+01 -1.80084175e+02 -2.28707921e+01 | -7.42869831e+01 -1.80084175e+02 -2.28707921e+01 13 3.57215928e+01 2.02265195e+02 7.03407134e+01 | 3.57215928e+01 2.02265195e+02 7.03407134e+01 14 4.73136303e+01 -2.39231191e+02 -4.03959673e+01 | 4.73136303e+01 -2.39231191e+02 -4.03959673e+01 15 -8.74823997e+00 2.17050171e+02 -7.07395397e+00 | -8.74823997e+00 2.17050171e+02 -7.07395397e+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)) = 363.970509171 2^p V(r_1,...,r_N) = 363.970509171 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 -3.23821668e+01 -1.73052582e+02 -1.02536649e+02 | -3.23821668e+01 -1.73052582e+02 -1.02536649e+02 1 -4.08478060e+01 1.25888095e+02 -1.60983829e+02 | -4.08478060e+01 1.25888095e+02 -1.60983829e+02 2 2.76634899e+01 -1.23590960e+02 1.55179015e+02 | 2.76634899e+01 -1.23590960e+02 1.55179015e+02 3 4.55664829e+01 1.70755446e+02 1.08341463e+02 | 4.55664829e+01 1.70755446e+02 1.08341463e+02 4 -3.23821668e+01 -1.73052582e+02 -1.02536649e+02 | -3.23821668e+01 -1.73052582e+02 -1.02536649e+02 5 -4.08478060e+01 1.25888095e+02 -1.60983829e+02 | -4.08478060e+01 1.25888095e+02 -1.60983829e+02 6 2.76634899e+01 -1.23590960e+02 1.55179015e+02 | 2.76634899e+01 -1.23590960e+02 1.55179015e+02 7 4.55664829e+01 1.70755446e+02 1.08341463e+02 | 4.55664829e+01 1.70755446e+02 1.08341463e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1499.73791334 2^p V(r_1,...,r_N) = 1499.73791334 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 -1.33948340e+02 6.57016769e+01 1.82669229e+01 | -1.33948340e+02 6.57016769e+01 1.82669229e+01 1 2.28710889e+02 -7.11959682e+01 1.71340337e+01 | 2.28710889e+02 -7.11959682e+01 1.71340337e+01 2 1.89959472e+02 1.39241900e+00 -6.94402179e+00 | 1.89959472e+02 1.39241900e+00 -6.94402179e+00 3 -2.84722020e+02 4.10187224e+00 -2.84569347e+01 | -2.84722020e+02 4.10187224e+00 -2.84569347e+01 4 -1.33948340e+02 6.57016769e+01 1.82669229e+01 | -1.33948340e+02 6.57016769e+01 1.82669229e+01 5 2.28710889e+02 -7.11959682e+01 1.71340337e+01 | 2.28710889e+02 -7.11959682e+01 1.71340337e+01 6 1.89959472e+02 1.39241900e+00 -6.94402179e+00 | 1.89959472e+02 1.39241900e+00 -6.94402179e+00 7 -2.84722020e+02 4.10187224e+00 -2.84569347e+01 | -2.84722020e+02 4.10187224e+00 -2.84569347e+01 8 -1.33948340e+02 6.57016769e+01 1.82669229e+01 | -1.33948340e+02 6.57016769e+01 1.82669229e+01 9 2.28710889e+02 -7.11959682e+01 1.71340337e+01 | 2.28710889e+02 -7.11959682e+01 1.71340337e+01 10 1.89959472e+02 1.39241900e+00 -6.94402179e+00 | 1.89959472e+02 1.39241900e+00 -6.94402179e+00 11 -2.84722020e+02 4.10187224e+00 -2.84569347e+01 | -2.84722020e+02 4.10187224e+00 -2.84569347e+01 12 -1.33948340e+02 6.57016769e+01 1.82669229e+01 | -1.33948340e+02 6.57016769e+01 1.82669229e+01 13 2.28710889e+02 -7.11959682e+01 1.71340337e+01 | 2.28710889e+02 -7.11959682e+01 1.71340337e+01 14 1.89959472e+02 1.39241900e+00 -6.94402179e+00 | 1.89959472e+02 1.39241900e+00 -6.94402179e+00 15 -2.84722020e+02 4.10187224e+00 -2.84569347e+01 | -2.84722020e+02 4.10187224e+00 -2.84569347e+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)) = 444.125850862 2^p V(r_1,...,r_N) = 444.125850862 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 -1.65532246e+02 -1.21282202e+01 -1.51917341e+02 | -1.65532246e+02 -1.21282202e+01 -1.51917341e+02 1 1.38515488e+02 1.95863967e+00 -7.70587753e+01 | 1.38515488e+02 1.95863967e+00 -7.70587753e+01 2 1.05870356e+02 2.94953158e+01 7.81209490e+01 | 1.05870356e+02 2.94953158e+01 7.81209490e+01 3 -7.88535973e+01 -1.93257353e+01 1.50855167e+02 | -7.88535973e+01 -1.93257353e+01 1.50855167e+02 4 -1.65532246e+02 -1.21282202e+01 -1.51917341e+02 | -1.65532246e+02 -1.21282202e+01 -1.51917341e+02 5 1.38515488e+02 1.95863967e+00 -7.70587753e+01 | 1.38515488e+02 1.95863967e+00 -7.70587753e+01 6 1.05870356e+02 2.94953158e+01 7.81209490e+01 | 1.05870356e+02 2.94953158e+01 7.81209490e+01 7 -7.88535973e+01 -1.93257353e+01 1.50855167e+02 | -7.88535973e+01 -1.93257353e+01 1.50855167e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 336.637453181 2^p V(r_1,...,r_N) = 336.637453181 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 -1.45677103e+02 -1.22673029e+02 -2.55429368e+01 | -1.45677103e+02 -1.22673029e+02 -2.55429368e+01 1 1.33475792e+02 1.26577649e+02 2.44875095e+01 | 1.33475792e+02 1.26577649e+02 2.44875095e+01 2 1.41089801e+02 -1.57614551e+02 1.86493943e+01 | 1.41089801e+02 -1.57614551e+02 1.86493943e+01 3 -1.28888491e+02 1.53709930e+02 -1.75939670e+01 | -1.28888491e+02 1.53709930e+02 -1.75939670e+01 4 -1.45677103e+02 -1.22673029e+02 -2.55429368e+01 | -1.45677103e+02 -1.22673029e+02 -2.55429368e+01 5 1.33475792e+02 1.26577649e+02 2.44875095e+01 | 1.33475792e+02 1.26577649e+02 2.44875095e+01 6 1.41089801e+02 -1.57614551e+02 1.86493943e+01 | 1.41089801e+02 -1.57614551e+02 1.86493943e+01 7 -1.28888491e+02 1.53709930e+02 -1.75939670e+01 | -1.28888491e+02 1.53709930e+02 -1.75939670e+01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.7171364344 2^p V(r_1,...,r_N) = 19.7171364344 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 -2.09463035e+01 -2.78954540e+01 -1.41866115e+01 | -2.09463035e+01 -2.78954540e+01 -1.41866115e+01 1 3.67311561e+01 2.48232652e+01 -3.17066926e+01 | 3.67311561e+01 2.48232652e+01 -3.17066926e+01 2 1.34389582e+01 -2.48606240e+01 2.07450571e+01 | 1.34389582e+01 -2.48606240e+01 2.07450571e+01 3 -2.92238108e+01 2.79328128e+01 2.51482470e+01 | -2.92238108e+01 2.79328128e+01 2.51482470e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 5.3050550608 2^p V(r_1,...,r_N) = 5.3050550608 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 -1.85056509e+01 -1.81530062e+01 -1.77594506e+01 | -1.85056509e+01 -1.81530062e+01 -1.77594506e+01 1 1.06256950e+01 1.24526969e+01 -9.98834080e+00 | 1.06256950e+01 1.24526969e+01 -9.98834080e+00 2 1.91560894e+01 -9.32666211e+00 1.69454700e+01 | 1.91560894e+01 -9.32666211e+00 1.69454700e+01 3 -1.12761334e+01 1.50269714e+01 1.08023215e+01 | -1.12761334e+01 1.50269714e+01 1.08023215e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -1.53829685379 2^p V(r_1,...,r_N) = -1.53829685379 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 -2.27404840e+00 -2.08299714e+00 -1.86262008e+00 | -2.27404840e+00 -2.08299714e+00 -1.86262008e+00 1 6.73124100e+00 4.54565080e+00 -1.29562002e+01 | 6.73124100e+00 4.54565080e+00 -1.29562002e+01 2 9.22646645e+00 -9.90891943e+00 4.12038608e+00 | 9.22646645e+00 -9.90891943e+00 4.12038608e+00 3 -1.36836590e+01 7.44626578e+00 1.06984342e+01 | -1.36836590e+01 7.44626578e+00 1.06984342e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -0.43926454979 2^p V(r_1,...,r_N) = -0.43926454979 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 -8.27841153e+00 -8.44393690e+00 -4.80046242e+00 | -8.27841153e+00 -8.44393690e+00 -4.80046242e+00 1 1.05039800e+01 9.25828590e+00 -9.51140861e+00 | 1.05039800e+01 9.25828590e+00 -9.51140861e+00 2 8.54655135e+00 -8.81132482e+00 2.19116353e+00 | 8.54655135e+00 -8.81132482e+00 2.19116353e+00 3 -1.07721198e+01 7.99697583e+00 1.21207075e+01 | -1.07721198e+01 7.99697583e+00 1.21207075e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 2.04233732692 2^p V(r_1,...,r_N) = 2.04233732692 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 -1.72936566e+01 -1.05392963e+01 -1.09309125e+01 | -1.72936566e+01 -1.05392963e+01 -1.09309125e+01 1 1.03679882e+01 6.53568496e+00 -1.20315720e+01 | 1.03679882e+01 6.53568496e+00 -1.20315720e+01 2 1.51565195e+01 -3.54487052e+00 9.45588068e+00 | 1.51565195e+01 -3.54487052e+00 9.45588068e+00 3 -8.23085114e+00 7.54848181e+00 1.35066038e+01 | -8.23085114e+00 7.54848181e+00 1.35066038e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 1.83485722989 2^p V(r_1,...,r_N) = 1.83485722989 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 -1.54685889e+01 -1.17389217e+01 -7.11331454e+00 | -1.54685889e+01 -1.17389217e+01 -7.11331454e+00 1 1.30261590e+01 2.02070543e+01 -1.24514162e+01 | 1.30261590e+01 2.02070543e+01 -1.24514162e+01 2 5.41620773e+00 -1.23048105e+01 1.50556050e+01 | 5.41620773e+00 -1.23048105e+01 1.50556050e+01 3 -2.97377787e+00 3.83667784e+00 4.50912579e+00 | -2.97377787e+00 3.83667784e+00 4.50912579e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -1.01054353993 2^p V(r_1,...,r_N) = -1.01054353993 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 -4.06866730e+00 -7.64859930e+00 -7.99347941e+00 | -4.06866730e+00 -7.64859930e+00 -7.99347941e+00 1 1.13444714e+01 8.31822474e+00 -8.58615750e+00 | 1.13444714e+01 8.31822474e+00 -8.58615750e+00 2 5.77758760e+00 -8.05134979e+00 6.39505755e+00 | 5.77758760e+00 -8.05134979e+00 6.39505755e+00 3 -1.30533917e+01 7.38172435e+00 1.01845794e+01 | -1.30533917e+01 7.38172435e+00 1.01845794e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -5.58958405142 2^p V(r_1,...,r_N) = -5.58958405142 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 2.82844485e+00 5.46400246e+00 1.66285800e+00 | 2.82844485e+00 5.46400246e+00 1.66285800e+00 1 -2.94411168e-01 -6.79880608e+00 7.35103695e-01 | -2.94411168e-01 -6.79880608e+00 7.35103695e-01 2 -3.53824846e+00 7.94378594e+00 -3.36859004e+00 | -3.53824846e+00 7.94378594e+00 -3.36859004e+00 3 1.00421478e+00 -6.60898231e+00 9.70628338e-01 | 1.00421478e+00 -6.60898231e+00 9.70628338e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.18115955606 2^p V(r_1,...,r_N) = -6.18115955606 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 -3.15605261e+00 -1.51828748e+00 6.56669202e-01 | -3.15605261e+00 -1.51828748e+00 6.56669202e-01 1 3.86418852e+00 7.74700045e+00 -6.44586136e+00 | 3.86418852e+00 7.74700045e+00 -6.44586136e+00 2 1.06779444e+00 -5.81290549e+00 6.36396211e+00 | 1.06779444e+00 -5.81290549e+00 6.36396211e+00 3 -1.77593035e+00 -4.15807485e-01 -5.74769954e-01 | -1.77593035e+00 -4.15807485e-01 -5.74769954e-01 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.36509638249 2^p V(r_1,...,r_N) = -6.36509638249 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 -6.68384717e-01 4.79408922e+00 -1.13142640e-01 | -6.68384717e-01 4.79408922e+00 -1.13142640e-01 1 -1.94343539e+00 -3.43823274e+00 1.26356950e-01 | -1.94343539e+00 -3.43823274e+00 1.26356950e-01 2 -5.54203064e-01 4.37534970e+00 2.51601724e+00 | -5.54203064e-01 4.37534970e+00 2.51601724e+00 3 3.16602317e+00 -5.73120618e+00 -2.52923155e+00 | 3.16602317e+00 -5.73120618e+00 -2.52923155e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -5.28275559518 2^p V(r_1,...,r_N) = -5.28275559518 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 -5.05086057e+00 -5.59738288e+00 -7.43314607e+00 | -5.05086057e+00 -5.59738288e+00 -7.43314607e+00 1 2.36816083e+00 6.61189416e+00 -6.38446964e+00 | 2.36816083e+00 6.61189416e+00 -6.38446964e+00 2 8.04005061e+00 -1.02460554e+01 1.00021044e+01 | 8.04005061e+00 -1.02460554e+01 1.00021044e+01 3 -5.35735087e+00 9.23154416e+00 3.81551128e+00 | -5.35735087e+00 9.23154416e+00 3.81551128e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -4.6394520096 2^p V(r_1,...,r_N) = -4.6394520096 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 -1.22821734e+01 1.61562684e+00 -7.88568427e+00 | -1.22821734e+01 1.61562684e+00 -7.88568427e+00 1 -4.48273138e+00 8.64159243e-01 4.14872601e+00 | -4.48273138e+00 8.64159243e-01 4.14872601e+00 2 1.27189909e+01 -5.24955474e-01 9.56355330e+00 | 1.27189909e+01 -5.24955474e-01 9.56355330e+00 3 4.04591391e+00 -1.95483061e+00 -5.82659504e+00 | 4.04591391e+00 -1.95483061e+00 -5.82659504e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.688509777 2^p V(r_1,...,r_N) = -6.688509777 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 1.93638848e+00 -1.36717569e-01 5.76708353e-01 | 1.93638848e+00 -1.36717569e-01 5.76708353e-01 1 -5.16437462e-01 4.26763841e+00 -6.24811320e+00 | -5.16437462e-01 4.26763841e+00 -6.24811320e+00 2 -9.64781085e-01 -5.00951187e+00 4.43648508e+00 | -9.64781085e-01 -5.00951187e+00 4.43648508e+00 3 -4.55169932e-01 8.78591032e-01 1.23491977e+00 | -4.55169932e-01 8.78591032e-01 1.23491977e+00 ------------------------------------------------------------------------------------------------------------------------ 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.29578724006 2^p V(r_1,...,r_N) = -6.29578724006 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 -3.71240374e+00 2.41577681e+00 -2.21612404e+00 | -3.71240374e+00 2.41577681e+00 -2.21612404e+00 1 -2.38412963e+00 -1.44591038e+00 2.08153868e+00 | -2.38412963e+00 -1.44591038e+00 2.08153868e+00 2 4.17730858e+00 1.65392195e+00 3.66063237e+00 | 4.17730858e+00 1.65392195e+00 3.66063237e+00 3 1.91922479e+00 -2.62378838e+00 -3.52604701e+00 | 1.91922479e+00 -2.62378838e+00 -3.52604701e+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 (2019-02-28 22:14:02) ===