!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 Supported species : Cu Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 63.08474325924504 2^p V(r_1,...,r_N) = 63.08474325924493 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 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 1 -2.94213079e+01 2.08225369e+01 -1.15642116e+01 | -2.94213079e+01 2.08225369e+01 -1.15642116e+01 2 -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 | -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 3 1.72632431e+01 1.57395994e+01 2.19529992e+01 | 1.72632431e+01 1.57395994e+01 2.19529992e+01 4 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 5 -2.94213079e+01 2.08225369e+01 -1.15642116e+01 | -2.94213079e+01 2.08225369e+01 -1.15642116e+01 6 -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 | -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 7 1.72632431e+01 1.57395994e+01 2.19529992e+01 | 1.72632431e+01 1.57395994e+01 2.19529992e+01 8 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 9 -2.94213079e+01 2.08225369e+01 -1.15642116e+01 | -2.94213079e+01 2.08225369e+01 -1.15642116e+01 10 -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 | -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 11 1.72632431e+01 1.57395994e+01 2.19529992e+01 | 1.72632431e+01 1.57395994e+01 2.19529992e+01 12 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 13 -2.94213079e+01 2.08225369e+01 -1.15642116e+01 | -2.94213079e+01 2.08225369e+01 -1.15642116e+01 14 -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 | -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 15 1.72632431e+01 1.57395994e+01 2.19529992e+01 | 1.72632431e+01 1.57395994e+01 2.19529992e+01 16 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 17 -2.94213079e+01 2.08225369e+01 -1.15642116e+01 | -2.94213079e+01 2.08225369e+01 -1.15642116e+01 18 -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 | -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 19 1.72632431e+01 1.57395994e+01 2.19529992e+01 | 1.72632431e+01 1.57395994e+01 2.19529992e+01 20 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 21 -2.94213079e+01 2.08225369e+01 -1.15642116e+01 | -2.94213079e+01 2.08225369e+01 -1.15642116e+01 22 -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 | -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 23 1.72632431e+01 1.57395994e+01 2.19529992e+01 | 1.72632431e+01 1.57395994e+01 2.19529992e+01 24 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 25 -2.94213079e+01 2.08225369e+01 -1.15642116e+01 | -2.94213079e+01 2.08225369e+01 -1.15642116e+01 26 -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 | -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 27 1.72632431e+01 1.57395994e+01 2.19529992e+01 | 1.72632431e+01 1.57395994e+01 2.19529992e+01 28 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 | 1.71240174e+01 -2.53186752e+01 -8.69003171e+00 29 -2.94213079e+01 2.08225369e+01 -1.15642116e+01 | -2.94213079e+01 2.08225369e+01 -1.15642116e+01 30 -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 | -4.96595268e+00 -1.12434612e+01 -1.69875589e+00 31 1.72632431e+01 1.57395994e+01 2.19529992e+01 | 1.72632431e+01 1.57395994e+01 2.19529992e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 12.39534026924138 2^p V(r_1,...,r_N) = 12.395340269241384 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 -4.31412089e+00 3.84637090e+00 -1.73140461e+01 | -4.31412089e+00 3.84637090e+00 -1.73140461e+01 1 9.08935418e+00 5.12368188e+00 -2.14487901e+01 | 9.08935418e+00 5.12368188e+00 -2.14487901e+01 2 2.45093648e-01 -9.16238359e+00 1.56265897e+01 | 2.45093648e-01 -9.16238359e+00 1.56265897e+01 3 -5.02032694e+00 1.92330808e-01 2.31362466e+01 | -5.02032694e+00 1.92330808e-01 2.31362466e+01 4 -4.31412089e+00 3.84637090e+00 -1.73140461e+01 | -4.31412089e+00 3.84637090e+00 -1.73140461e+01 5 9.08935418e+00 5.12368188e+00 -2.14487901e+01 | 9.08935418e+00 5.12368188e+00 -2.14487901e+01 6 2.45093648e-01 -9.16238359e+00 1.56265897e+01 | 2.45093648e-01 -9.16238359e+00 1.56265897e+01 7 -5.02032694e+00 1.92330808e-01 2.31362466e+01 | -5.02032694e+00 1.92330808e-01 2.31362466e+01 8 -4.31412089e+00 3.84637090e+00 -1.73140461e+01 | -4.31412089e+00 3.84637090e+00 -1.73140461e+01 9 9.08935418e+00 5.12368188e+00 -2.14487901e+01 | 9.08935418e+00 5.12368188e+00 -2.14487901e+01 10 2.45093648e-01 -9.16238359e+00 1.56265897e+01 | 2.45093648e-01 -9.16238359e+00 1.56265897e+01 11 -5.02032694e+00 1.92330808e-01 2.31362466e+01 | -5.02032694e+00 1.92330808e-01 2.31362466e+01 12 -4.31412089e+00 3.84637090e+00 -1.73140461e+01 | -4.31412089e+00 3.84637090e+00 -1.73140461e+01 13 9.08935418e+00 5.12368188e+00 -2.14487901e+01 | 9.08935418e+00 5.12368188e+00 -2.14487901e+01 14 2.45093648e-01 -9.16238359e+00 1.56265897e+01 | 2.45093648e-01 -9.16238359e+00 1.56265897e+01 15 -5.02032694e+00 1.92330808e-01 2.31362466e+01 | -5.02032694e+00 1.92330808e-01 2.31362466e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 7.255813990819153 2^p V(r_1,...,r_N) = 7.255813990819105 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 -1.35492855e+01 -1.06874101e+01 1.85567778e+01 | -1.35492855e+01 -1.06874101e+01 1.85567778e+01 1 8.50426244e+00 1.05569945e+01 1.53930373e+01 | 8.50426244e+00 1.05569945e+01 1.53930373e+01 2 1.59676487e+01 -1.30062347e+01 -2.01079448e+01 | 1.59676487e+01 -1.30062347e+01 -2.01079448e+01 3 -1.09226256e+01 1.31366503e+01 -1.38418703e+01 | -1.09226256e+01 1.31366503e+01 -1.38418703e+01 4 -1.35492855e+01 -1.06874101e+01 1.85567778e+01 | -1.35492855e+01 -1.06874101e+01 1.85567778e+01 5 8.50426244e+00 1.05569945e+01 1.53930373e+01 | 8.50426244e+00 1.05569945e+01 1.53930373e+01 6 1.59676487e+01 -1.30062347e+01 -2.01079448e+01 | 1.59676487e+01 -1.30062347e+01 -2.01079448e+01 7 -1.09226256e+01 1.31366503e+01 -1.38418703e+01 | -1.09226256e+01 1.31366503e+01 -1.38418703e+01 8 -1.35492855e+01 -1.06874101e+01 1.85567778e+01 | -1.35492855e+01 -1.06874101e+01 1.85567778e+01 9 8.50426244e+00 1.05569945e+01 1.53930373e+01 | 8.50426244e+00 1.05569945e+01 1.53930373e+01 10 1.59676487e+01 -1.30062347e+01 -2.01079448e+01 | 1.59676487e+01 -1.30062347e+01 -2.01079448e+01 11 -1.09226256e+01 1.31366503e+01 -1.38418703e+01 | -1.09226256e+01 1.31366503e+01 -1.38418703e+01 12 -1.35492855e+01 -1.06874101e+01 1.85567778e+01 | -1.35492855e+01 -1.06874101e+01 1.85567778e+01 13 8.50426244e+00 1.05569945e+01 1.53930373e+01 | 8.50426244e+00 1.05569945e+01 1.53930373e+01 14 1.59676487e+01 -1.30062347e+01 -2.01079448e+01 | 1.59676487e+01 -1.30062347e+01 -2.01079448e+01 15 -1.09226256e+01 1.31366503e+01 -1.38418703e+01 | -1.09226256e+01 1.31366503e+01 -1.38418703e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = 20.237809143273466 2^p V(r_1,...,r_N) = 20.237809143273488 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 -1.45560210e+01 -1.56010994e+01 -1.99980041e+01 | -1.45560210e+01 -1.56010994e+01 -1.99980041e+01 1 1.00802636e+01 3.32708709e+01 -2.74214923e+01 | 1.00802636e+01 3.32708709e+01 -2.74214923e+01 2 1.36785621e+01 -3.14406216e+01 3.33620375e+01 | 1.36785621e+01 -3.14406216e+01 3.33620375e+01 3 -9.20280470e+00 1.37708502e+01 1.40574589e+01 | -9.20280470e+00 1.37708502e+01 1.40574589e+01 4 -1.45560210e+01 -1.56010994e+01 -1.99980041e+01 | -1.45560210e+01 -1.56010994e+01 -1.99980041e+01 5 1.00802636e+01 3.32708709e+01 -2.74214923e+01 | 1.00802636e+01 3.32708709e+01 -2.74214923e+01 6 1.36785621e+01 -3.14406216e+01 3.33620375e+01 | 1.36785621e+01 -3.14406216e+01 3.33620375e+01 7 -9.20280470e+00 1.37708502e+01 1.40574589e+01 | -9.20280470e+00 1.37708502e+01 1.40574589e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 9.471592268356574 2^p V(r_1,...,r_N) = 9.471592268356536 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 -1.46261617e+01 3.10080948e+00 3.08176314e+00 | -1.46261617e+01 3.10080948e+00 3.08176314e+00 1 1.53343898e+01 -1.34022276e+01 1.22015579e+01 | 1.53343898e+01 -1.34022276e+01 1.22015579e+01 2 1.74456602e+01 1.72286398e+01 -1.14334259e+01 | 1.74456602e+01 1.72286398e+01 -1.14334259e+01 3 -1.81538883e+01 -6.92722159e+00 -3.84989512e+00 | -1.81538883e+01 -6.92722159e+00 -3.84989512e+00 4 -1.46261617e+01 3.10080948e+00 3.08176314e+00 | -1.46261617e+01 3.10080948e+00 3.08176314e+00 5 1.53343898e+01 -1.34022276e+01 1.22015579e+01 | 1.53343898e+01 -1.34022276e+01 1.22015579e+01 6 1.74456602e+01 1.72286398e+01 -1.14334259e+01 | 1.74456602e+01 1.72286398e+01 -1.14334259e+01 7 -1.81538883e+01 -6.92722159e+00 -3.84989512e+00 | -1.81538883e+01 -6.92722159e+00 -3.84989512e+00 8 -1.46261617e+01 3.10080948e+00 3.08176314e+00 | -1.46261617e+01 3.10080948e+00 3.08176314e+00 9 1.53343898e+01 -1.34022276e+01 1.22015579e+01 | 1.53343898e+01 -1.34022276e+01 1.22015579e+01 10 1.74456602e+01 1.72286398e+01 -1.14334259e+01 | 1.74456602e+01 1.72286398e+01 -1.14334259e+01 11 -1.81538883e+01 -6.92722159e+00 -3.84989512e+00 | -1.81538883e+01 -6.92722159e+00 -3.84989512e+00 12 -1.46261617e+01 3.10080948e+00 3.08176314e+00 | -1.46261617e+01 3.10080948e+00 3.08176314e+00 13 1.53343898e+01 -1.34022276e+01 1.22015579e+01 | 1.53343898e+01 -1.34022276e+01 1.22015579e+01 14 1.74456602e+01 1.72286398e+01 -1.14334259e+01 | 1.74456602e+01 1.72286398e+01 -1.14334259e+01 15 -1.81538883e+01 -6.92722159e+00 -3.84989512e+00 | -1.81538883e+01 -6.92722159e+00 -3.84989512e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 37.01401478715345 2^p V(r_1,...,r_N) = 37.01401478715342 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 -3.08323123e+01 2.05834915e+01 -2.68823311e+01 | -3.08323123e+01 2.05834915e+01 -2.68823311e+01 1 3.85969027e+01 -2.05993566e+01 -2.86526220e+01 | 3.85969027e+01 -2.05993566e+01 -2.86526220e+01 2 2.78869486e+01 1.37901414e+01 2.48337477e+01 | 2.78869486e+01 1.37901414e+01 2.48337477e+01 3 -3.56515390e+01 -1.37742763e+01 3.07012054e+01 | -3.56515390e+01 -1.37742763e+01 3.07012054e+01 4 -3.08323123e+01 2.05834915e+01 -2.68823311e+01 | -3.08323123e+01 2.05834915e+01 -2.68823311e+01 5 3.85969027e+01 -2.05993566e+01 -2.86526220e+01 | 3.85969027e+01 -2.05993566e+01 -2.86526220e+01 6 2.78869486e+01 1.37901414e+01 2.48337477e+01 | 2.78869486e+01 1.37901414e+01 2.48337477e+01 7 -3.56515390e+01 -1.37742763e+01 3.07012054e+01 | -3.56515390e+01 -1.37742763e+01 3.07012054e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = -4.247559428036639 2^p V(r_1,...,r_N) = -4.24755942803663 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 -8.07674984e+00 -1.23004928e+01 -8.41903771e+00 | -8.07674984e+00 -1.23004928e+01 -8.41903771e+00 1 1.07723010e+01 1.06427259e+01 -1.10642686e+01 | 1.07723010e+01 1.06427259e+01 -1.10642686e+01 2 6.75901973e+00 -1.04809383e+01 8.50799350e+00 | 6.75901973e+00 -1.04809383e+01 8.50799350e+00 3 -9.45457094e+00 1.21387051e+01 1.09753129e+01 | -9.45457094e+00 1.21387051e+01 1.09753129e+01 4 -8.07674984e+00 -1.23004928e+01 -8.41903771e+00 | -8.07674984e+00 -1.23004928e+01 -8.41903771e+00 5 1.07723010e+01 1.06427259e+01 -1.10642686e+01 | 1.07723010e+01 1.06427259e+01 -1.10642686e+01 6 6.75901973e+00 -1.04809383e+01 8.50799350e+00 | 6.75901973e+00 -1.04809383e+01 8.50799350e+00 7 -9.45457094e+00 1.21387051e+01 1.09753129e+01 | -9.45457094e+00 1.21387051e+01 1.09753129e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-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)) = 361.129812858916 2^p V(r_1,...,r_N) = 361.1298128589124 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.01231008e+00 -9.80453091e-01 6.11859357e-01 | -9.01231008e+00 -9.80453091e-01 6.11859357e-01 1 5.16682585e+00 6.86618484e+00 2.80126430e+00 | 5.16682585e+00 6.86618484e+00 2.80126430e+00 2 -2.17884413e+00 1.69269259e+00 -9.27887180e+00 | -2.17884413e+00 1.69269259e+00 -9.27887180e+00 3 6.02432837e+00 -7.57842434e+00 5.86574814e+00 | 6.02432837e+00 -7.57842434e+00 5.86574814e+00 4 -9.01231008e+00 -9.80453091e-01 6.11859357e-01 | -9.01231008e+00 -9.80453091e-01 6.11859357e-01 5 5.16682585e+00 6.86618484e+00 2.80126430e+00 | 5.16682585e+00 6.86618484e+00 2.80126430e+00 6 -2.17884413e+00 1.69269259e+00 -9.27887180e+00 | -2.17884413e+00 1.69269259e+00 -9.27887180e+00 7 6.02432837e+00 -7.57842434e+00 5.86574814e+00 | 6.02432837e+00 -7.57842434e+00 5.86574814e+00 8 -9.01231008e+00 -9.80453091e-01 6.11859357e-01 | -9.01231008e+00 -9.80453091e-01 6.11859357e-01 9 5.16682585e+00 6.86618484e+00 2.80126430e+00 | 5.16682585e+00 6.86618484e+00 2.80126430e+00 10 -2.17884413e+00 1.69269259e+00 -9.27887180e+00 | -2.17884413e+00 1.69269259e+00 -9.27887180e+00 11 6.02432837e+00 -7.57842434e+00 5.86574814e+00 | 6.02432837e+00 -7.57842434e+00 5.86574814e+00 12 -9.01231008e+00 -9.80453091e-01 6.11859357e-01 | -9.01231008e+00 -9.80453091e-01 6.11859357e-01 13 5.16682585e+00 6.86618484e+00 2.80126430e+00 | 5.16682585e+00 6.86618484e+00 2.80126430e+00 14 -2.17884413e+00 1.69269259e+00 -9.27887180e+00 | -2.17884413e+00 1.69269259e+00 -9.27887180e+00 15 6.02432837e+00 -7.57842434e+00 5.86574814e+00 | 6.02432837e+00 -7.57842434e+00 5.86574814e+00 16 -9.01231008e+00 -9.80453091e-01 6.11859357e-01 | -9.01231008e+00 -9.80453091e-01 6.11859357e-01 17 5.16682585e+00 6.86618484e+00 2.80126430e+00 | 5.16682585e+00 6.86618484e+00 2.80126430e+00 18 -2.17884413e+00 1.69269259e+00 -9.27887180e+00 | -2.17884413e+00 1.69269259e+00 -9.27887180e+00 19 6.02432837e+00 -7.57842434e+00 5.86574814e+00 | 6.02432837e+00 -7.57842434e+00 5.86574814e+00 20 -9.01231008e+00 -9.80453091e-01 6.11859357e-01 | -9.01231008e+00 -9.80453091e-01 6.11859357e-01 21 5.16682585e+00 6.86618484e+00 2.80126430e+00 | 5.16682585e+00 6.86618484e+00 2.80126430e+00 22 -2.17884413e+00 1.69269259e+00 -9.27887180e+00 | -2.17884413e+00 1.69269259e+00 -9.27887180e+00 23 6.02432837e+00 -7.57842434e+00 5.86574814e+00 | 6.02432837e+00 -7.57842434e+00 5.86574814e+00 24 -9.01231008e+00 -9.80453091e-01 6.11859357e-01 | -9.01231008e+00 -9.80453091e-01 6.11859357e-01 25 5.16682585e+00 6.86618484e+00 2.80126430e+00 | 5.16682585e+00 6.86618484e+00 2.80126430e+00 26 -2.17884413e+00 1.69269259e+00 -9.27887180e+00 | -2.17884413e+00 1.69269259e+00 -9.27887180e+00 27 6.02432837e+00 -7.57842434e+00 5.86574814e+00 | 6.02432837e+00 -7.57842434e+00 5.86574814e+00 28 -9.01231008e+00 -9.80453091e-01 6.11859357e-01 | -9.01231008e+00 -9.80453091e-01 6.11859357e-01 29 5.16682585e+00 6.86618484e+00 2.80126430e+00 | 5.16682585e+00 6.86618484e+00 2.80126430e+00 30 -2.17884413e+00 1.69269259e+00 -9.27887180e+00 | -2.17884413e+00 1.69269259e+00 -9.27887180e+00 31 6.02432837e+00 -7.57842434e+00 5.86574814e+00 | 6.02432837e+00 -7.57842434e+00 5.86574814e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.227137258345287 2^p V(r_1,...,r_N) = 19.22713725834529 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 -2.43470623e+00 -9.16392134e+00 -2.08915523e+01 | -2.43470623e+00 -9.16392134e+00 -2.08915523e+01 1 1.17199924e+00 8.21136715e+00 -1.49849889e+01 | 1.17199924e+00 8.21136715e+00 -1.49849889e+01 2 2.14057569e+00 -1.55903986e+00 1.82156450e+01 | 2.14057569e+00 -1.55903986e+00 1.82156450e+01 3 -8.77868708e-01 2.51159405e+00 1.76608961e+01 | -8.77868708e-01 2.51159405e+00 1.76608961e+01 4 -2.43470623e+00 -9.16392134e+00 -2.08915523e+01 | -2.43470623e+00 -9.16392134e+00 -2.08915523e+01 5 1.17199924e+00 8.21136715e+00 -1.49849889e+01 | 1.17199924e+00 8.21136715e+00 -1.49849889e+01 6 2.14057569e+00 -1.55903986e+00 1.82156450e+01 | 2.14057569e+00 -1.55903986e+00 1.82156450e+01 7 -8.77868708e-01 2.51159405e+00 1.76608961e+01 | -8.77868708e-01 2.51159405e+00 1.76608961e+01 8 -2.43470623e+00 -9.16392134e+00 -2.08915523e+01 | -2.43470623e+00 -9.16392134e+00 -2.08915523e+01 9 1.17199924e+00 8.21136715e+00 -1.49849889e+01 | 1.17199924e+00 8.21136715e+00 -1.49849889e+01 10 2.14057569e+00 -1.55903986e+00 1.82156450e+01 | 2.14057569e+00 -1.55903986e+00 1.82156450e+01 11 -8.77868708e-01 2.51159405e+00 1.76608961e+01 | -8.77868708e-01 2.51159405e+00 1.76608961e+01 12 -2.43470623e+00 -9.16392134e+00 -2.08915523e+01 | -2.43470623e+00 -9.16392134e+00 -2.08915523e+01 13 1.17199924e+00 8.21136715e+00 -1.49849889e+01 | 1.17199924e+00 8.21136715e+00 -1.49849889e+01 14 2.14057569e+00 -1.55903986e+00 1.82156450e+01 | 2.14057569e+00 -1.55903986e+00 1.82156450e+01 15 -8.77868708e-01 2.51159405e+00 1.76608961e+01 | -8.77868708e-01 2.51159405e+00 1.76608961e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-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)) = -22.032339226926126 2^p V(r_1,...,r_N) = -22.032339226926123 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 -2.35316088e+00 -1.10465137e+01 -2.22657957e+00 | -2.35316088e+00 -1.10465137e+01 -2.22657957e+00 1 7.30186213e-01 1.08357241e+01 -7.68765943e+00 | 7.30186213e-01 1.08357241e+01 -7.68765943e+00 2 2.18868182e+00 -9.95730020e+00 1.85889275e+00 | 2.18868182e+00 -9.95730020e+00 1.85889275e+00 3 -5.65707148e-01 1.01680897e+01 8.05534624e+00 | -5.65707148e-01 1.01680897e+01 8.05534624e+00 4 -2.35316088e+00 -1.10465137e+01 -2.22657957e+00 | -2.35316088e+00 -1.10465137e+01 -2.22657957e+00 5 7.30186213e-01 1.08357241e+01 -7.68765943e+00 | 7.30186213e-01 1.08357241e+01 -7.68765943e+00 6 2.18868182e+00 -9.95730020e+00 1.85889275e+00 | 2.18868182e+00 -9.95730020e+00 1.85889275e+00 7 -5.65707148e-01 1.01680897e+01 8.05534624e+00 | -5.65707148e-01 1.01680897e+01 8.05534624e+00 8 -2.35316088e+00 -1.10465137e+01 -2.22657957e+00 | -2.35316088e+00 -1.10465137e+01 -2.22657957e+00 9 7.30186213e-01 1.08357241e+01 -7.68765943e+00 | 7.30186213e-01 1.08357241e+01 -7.68765943e+00 10 2.18868182e+00 -9.95730020e+00 1.85889275e+00 | 2.18868182e+00 -9.95730020e+00 1.85889275e+00 11 -5.65707148e-01 1.01680897e+01 8.05534624e+00 | -5.65707148e-01 1.01680897e+01 8.05534624e+00 12 -2.35316088e+00 -1.10465137e+01 -2.22657957e+00 | -2.35316088e+00 -1.10465137e+01 -2.22657957e+00 13 7.30186213e-01 1.08357241e+01 -7.68765943e+00 | 7.30186213e-01 1.08357241e+01 -7.68765943e+00 14 2.18868182e+00 -9.95730020e+00 1.85889275e+00 | 2.18868182e+00 -9.95730020e+00 1.85889275e+00 15 -5.65707148e-01 1.01680897e+01 8.05534624e+00 | -5.65707148e-01 1.01680897e+01 8.05534624e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.426132139452674 2^p V(r_1,...,r_N) = 7.4261321394526885 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 -6.78626791e+00 -1.63571801e+01 -1.06373175e+01 | -6.78626791e+00 -1.63571801e+01 -1.06373175e+01 1 6.73455058e+00 1.18080105e+01 -1.53977794e+01 | 6.73455058e+00 1.18080105e+01 -1.53977794e+01 2 6.69590608e+00 -1.04206827e+01 1.50778030e+01 | 6.69590608e+00 -1.04206827e+01 1.50778030e+01 3 -6.64418875e+00 1.49698523e+01 1.09572939e+01 | -6.64418875e+00 1.49698523e+01 1.09572939e+01 4 -6.78626791e+00 -1.63571801e+01 -1.06373175e+01 | -6.78626791e+00 -1.63571801e+01 -1.06373175e+01 5 6.73455058e+00 1.18080105e+01 -1.53977794e+01 | 6.73455058e+00 1.18080105e+01 -1.53977794e+01 6 6.69590608e+00 -1.04206827e+01 1.50778030e+01 | 6.69590608e+00 -1.04206827e+01 1.50778030e+01 7 -6.64418875e+00 1.49698523e+01 1.09572939e+01 | -6.64418875e+00 1.49698523e+01 1.09572939e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-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)) = 5.364328094567418 2^p V(r_1,...,r_N) = 5.364328094567345 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 -1.54507076e+01 -1.37359068e+00 -8.58019442e+00 | -1.54507076e+01 -1.37359068e+00 -8.58019442e+00 1 1.57157023e+01 6.15617181e+00 -1.40891854e+00 | 1.57157023e+01 6.15617181e+00 -1.40891854e+00 2 1.39457309e+01 -4.71510879e+00 2.58667042e+00 | 1.39457309e+01 -4.71510879e+00 2.58667042e+00 3 -1.42107256e+01 -6.74723391e-02 7.40244255e+00 | -1.42107256e+01 -6.74723391e-02 7.40244255e+00 4 -1.54507076e+01 -1.37359068e+00 -8.58019442e+00 | -1.54507076e+01 -1.37359068e+00 -8.58019442e+00 5 1.57157023e+01 6.15617181e+00 -1.40891854e+00 | 1.57157023e+01 6.15617181e+00 -1.40891854e+00 6 1.39457309e+01 -4.71510879e+00 2.58667042e+00 | 1.39457309e+01 -4.71510879e+00 2.58667042e+00 7 -1.42107256e+01 -6.74723391e-02 7.40244255e+00 | -1.42107256e+01 -6.74723391e-02 7.40244255e+00 8 -1.54507076e+01 -1.37359068e+00 -8.58019442e+00 | -1.54507076e+01 -1.37359068e+00 -8.58019442e+00 9 1.57157023e+01 6.15617181e+00 -1.40891854e+00 | 1.57157023e+01 6.15617181e+00 -1.40891854e+00 10 1.39457309e+01 -4.71510879e+00 2.58667042e+00 | 1.39457309e+01 -4.71510879e+00 2.58667042e+00 11 -1.42107256e+01 -6.74723391e-02 7.40244255e+00 | -1.42107256e+01 -6.74723391e-02 7.40244255e+00 12 -1.54507076e+01 -1.37359068e+00 -8.58019442e+00 | -1.54507076e+01 -1.37359068e+00 -8.58019442e+00 13 1.57157023e+01 6.15617181e+00 -1.40891854e+00 | 1.57157023e+01 6.15617181e+00 -1.40891854e+00 14 1.39457309e+01 -4.71510879e+00 2.58667042e+00 | 1.39457309e+01 -4.71510879e+00 2.58667042e+00 15 -1.42107256e+01 -6.74723391e-02 7.40244255e+00 | -1.42107256e+01 -6.74723391e-02 7.40244255e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-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)) = 21.771138786117294 2^p V(r_1,...,r_N) = 21.7711387861173 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 -2.02882043e+01 -4.06270235e+00 -1.75813754e+01 | -2.02882043e+01 -4.06270235e+00 -1.75813754e+01 1 2.18676855e+01 4.61925599e+00 -1.41098578e+01 | 2.18676855e+01 4.61925599e+00 -1.41098578e+01 2 1.19708195e+01 -4.41806285e+00 1.55049059e+01 | 1.19708195e+01 -4.41806285e+00 1.55049059e+01 3 -1.35503007e+01 3.86150921e+00 1.61863272e+01 | -1.35503007e+01 3.86150921e+00 1.61863272e+01 4 -2.02882043e+01 -4.06270235e+00 -1.75813754e+01 | -2.02882043e+01 -4.06270235e+00 -1.75813754e+01 5 2.18676855e+01 4.61925599e+00 -1.41098578e+01 | 2.18676855e+01 4.61925599e+00 -1.41098578e+01 6 1.19708195e+01 -4.41806285e+00 1.55049059e+01 | 1.19708195e+01 -4.41806285e+00 1.55049059e+01 7 -1.35503007e+01 3.86150921e+00 1.61863272e+01 | -1.35503007e+01 3.86150921e+00 1.61863272e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-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)) = 28.256856491032657 2^p V(r_1,...,r_N) = 28.256856491032668 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 -1.59135049e+01 -2.23135115e+01 -5.94265718e+00 | -1.59135049e+01 -2.23135115e+01 -5.94265718e+00 1 1.31811920e+01 1.43147810e+01 -1.69194557e+00 | 1.31811920e+01 1.43147810e+01 -1.69194557e+00 2 2.16936829e+01 -1.33633390e+01 3.22370074e+00 | 2.16936829e+01 -1.33633390e+01 3.22370074e+00 3 -1.89613700e+01 2.13620695e+01 4.41090201e+00 | -1.89613700e+01 2.13620695e+01 4.41090201e+00 4 -1.59135049e+01 -2.23135115e+01 -5.94265718e+00 | -1.59135049e+01 -2.23135115e+01 -5.94265718e+00 5 1.31811920e+01 1.43147810e+01 -1.69194557e+00 | 1.31811920e+01 1.43147810e+01 -1.69194557e+00 6 2.16936829e+01 -1.33633390e+01 3.22370074e+00 | 2.16936829e+01 -1.33633390e+01 3.22370074e+00 7 -1.89613700e+01 2.13620695e+01 4.41090201e+00 | -1.89613700e+01 2.13620695e+01 4.41090201e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TTT (Configuration in file "config-CuTa-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)) = 2804.7934590283335 2^p V(r_1,...,r_N) = 2804.793459028352 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 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 | 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 1 -3.90818679e+02 7.19336466e+02 -2.40865159e+02 | -3.90818679e+02 7.19336466e+02 -2.40865159e+02 2 1.34735256e+01 -2.79716086e+02 2.18463827e+02 | 1.34735256e+01 -2.79716086e+02 2.18463827e+02 3 -1.05055367e+02 2.47807753e+02 1.51703486e+02 | -1.05055367e+02 2.47807753e+02 1.51703486e+02 4 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 | 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 5 -3.90818679e+02 7.19336466e+02 -2.40865159e+02 | -3.90818679e+02 7.19336466e+02 -2.40865159e+02 6 1.34735256e+01 -2.79716086e+02 2.18463827e+02 | 1.34735256e+01 -2.79716086e+02 2.18463827e+02 7 -1.05055367e+02 2.47807753e+02 1.51703486e+02 | -1.05055367e+02 2.47807753e+02 1.51703486e+02 8 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 | 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 9 -3.90818679e+02 7.19336466e+02 -2.40865159e+02 | -3.90818679e+02 7.19336466e+02 -2.40865159e+02 10 1.34735256e+01 -2.79716086e+02 2.18463827e+02 | 1.34735256e+01 -2.79716086e+02 2.18463827e+02 11 -1.05055367e+02 2.47807753e+02 1.51703486e+02 | -1.05055367e+02 2.47807753e+02 1.51703486e+02 12 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 | 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 13 -3.90818679e+02 7.19336466e+02 -2.40865159e+02 | -3.90818679e+02 7.19336466e+02 -2.40865159e+02 14 1.34735256e+01 -2.79716086e+02 2.18463827e+02 | 1.34735256e+01 -2.79716086e+02 2.18463827e+02 15 -1.05055367e+02 2.47807753e+02 1.51703486e+02 | -1.05055367e+02 2.47807753e+02 1.51703486e+02 16 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 | 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 17 -3.90818679e+02 7.19336466e+02 -2.40865159e+02 | -3.90818679e+02 7.19336466e+02 -2.40865159e+02 18 1.34735256e+01 -2.79716086e+02 2.18463827e+02 | 1.34735256e+01 -2.79716086e+02 2.18463827e+02 19 -1.05055367e+02 2.47807753e+02 1.51703486e+02 | -1.05055367e+02 2.47807753e+02 1.51703486e+02 20 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 | 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 21 -3.90818679e+02 7.19336466e+02 -2.40865159e+02 | -3.90818679e+02 7.19336466e+02 -2.40865159e+02 22 1.34735256e+01 -2.79716086e+02 2.18463827e+02 | 1.34735256e+01 -2.79716086e+02 2.18463827e+02 23 -1.05055367e+02 2.47807753e+02 1.51703486e+02 | -1.05055367e+02 2.47807753e+02 1.51703486e+02 24 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 | 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 25 -3.90818679e+02 7.19336466e+02 -2.40865159e+02 | -3.90818679e+02 7.19336466e+02 -2.40865159e+02 26 1.34735256e+01 -2.79716086e+02 2.18463827e+02 | 1.34735256e+01 -2.79716086e+02 2.18463827e+02 27 -1.05055367e+02 2.47807753e+02 1.51703486e+02 | -1.05055367e+02 2.47807753e+02 1.51703486e+02 28 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 | 4.82400521e+02 -6.87428133e+02 -1.29302154e+02 29 -3.90818679e+02 7.19336466e+02 -2.40865159e+02 | -3.90818679e+02 7.19336466e+02 -2.40865159e+02 30 1.34735256e+01 -2.79716086e+02 2.18463827e+02 | 1.34735256e+01 -2.79716086e+02 2.18463827e+02 31 -1.05055367e+02 2.47807753e+02 1.51703486e+02 | -1.05055367e+02 2.47807753e+02 1.51703486e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TTF (Configuration in file "config-CuTa-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)) = 756.673651904862 2^p V(r_1,...,r_N) = 756.6736519048617 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 2.02811476e+02 -1.60345138e+02 -5.69632291e+02 | 2.02811476e+02 -1.60345138e+02 -5.69632291e+02 1 6.16055903e+00 2.72874580e+02 -4.41022253e+02 | 6.16055903e+00 2.72874580e+02 -4.41022253e+02 2 -1.96806177e+02 -3.02347166e+02 6.35650354e+02 | -1.96806177e+02 -3.02347166e+02 6.35650354e+02 3 -1.21658579e+01 1.89817725e+02 3.75004190e+02 | -1.21658579e+01 1.89817725e+02 3.75004190e+02 4 2.02811476e+02 -1.60345138e+02 -5.69632291e+02 | 2.02811476e+02 -1.60345138e+02 -5.69632291e+02 5 6.16055903e+00 2.72874580e+02 -4.41022253e+02 | 6.16055903e+00 2.72874580e+02 -4.41022253e+02 6 -1.96806177e+02 -3.02347166e+02 6.35650354e+02 | -1.96806177e+02 -3.02347166e+02 6.35650354e+02 7 -1.21658579e+01 1.89817725e+02 3.75004190e+02 | -1.21658579e+01 1.89817725e+02 3.75004190e+02 8 2.02811476e+02 -1.60345138e+02 -5.69632291e+02 | 2.02811476e+02 -1.60345138e+02 -5.69632291e+02 9 6.16055903e+00 2.72874580e+02 -4.41022253e+02 | 6.16055903e+00 2.72874580e+02 -4.41022253e+02 10 -1.96806177e+02 -3.02347166e+02 6.35650354e+02 | -1.96806177e+02 -3.02347166e+02 6.35650354e+02 11 -1.21658579e+01 1.89817725e+02 3.75004190e+02 | -1.21658579e+01 1.89817725e+02 3.75004190e+02 12 2.02811476e+02 -1.60345138e+02 -5.69632291e+02 | 2.02811476e+02 -1.60345138e+02 -5.69632291e+02 13 6.16055903e+00 2.72874580e+02 -4.41022253e+02 | 6.16055903e+00 2.72874580e+02 -4.41022253e+02 14 -1.96806177e+02 -3.02347166e+02 6.35650354e+02 | -1.96806177e+02 -3.02347166e+02 6.35650354e+02 15 -1.21658579e+01 1.89817725e+02 3.75004190e+02 | -1.21658579e+01 1.89817725e+02 3.75004190e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TFT (Configuration in file "config-CuTa-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)) = 2179.7622569270548 2^p V(r_1,...,r_N) = 2179.7622569270566 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 -2.77602716e+02 -4.32964366e+02 -6.31355176e+02 | -2.77602716e+02 -4.32964366e+02 -6.31355176e+02 1 6.89990799e+02 1.62253593e+03 -1.84052730e+03 | 6.89990799e+02 1.62253593e+03 -1.84052730e+03 2 -1.71501482e+02 -1.64202188e+03 1.72921469e+03 | -1.71501482e+02 -1.64202188e+03 1.72921469e+03 3 -2.40886602e+02 4.52450317e+02 7.42667782e+02 | -2.40886602e+02 4.52450317e+02 7.42667782e+02 4 -2.77602716e+02 -4.32964366e+02 -6.31355176e+02 | -2.77602716e+02 -4.32964366e+02 -6.31355176e+02 5 6.89990799e+02 1.62253593e+03 -1.84052730e+03 | 6.89990799e+02 1.62253593e+03 -1.84052730e+03 6 -1.71501482e+02 -1.64202188e+03 1.72921469e+03 | -1.71501482e+02 -1.64202188e+03 1.72921469e+03 7 -2.40886602e+02 4.52450317e+02 7.42667782e+02 | -2.40886602e+02 4.52450317e+02 7.42667782e+02 8 -2.77602716e+02 -4.32964366e+02 -6.31355176e+02 | -2.77602716e+02 -4.32964366e+02 -6.31355176e+02 9 6.89990799e+02 1.62253593e+03 -1.84052730e+03 | 6.89990799e+02 1.62253593e+03 -1.84052730e+03 10 -1.71501482e+02 -1.64202188e+03 1.72921469e+03 | -1.71501482e+02 -1.64202188e+03 1.72921469e+03 11 -2.40886602e+02 4.52450317e+02 7.42667782e+02 | -2.40886602e+02 4.52450317e+02 7.42667782e+02 12 -2.77602716e+02 -4.32964366e+02 -6.31355176e+02 | -2.77602716e+02 -4.32964366e+02 -6.31355176e+02 13 6.89990799e+02 1.62253593e+03 -1.84052730e+03 | 6.89990799e+02 1.62253593e+03 -1.84052730e+03 14 -1.71501482e+02 -1.64202188e+03 1.72921469e+03 | -1.71501482e+02 -1.64202188e+03 1.72921469e+03 15 -2.40886602e+02 4.52450317e+02 7.42667782e+02 | -2.40886602e+02 4.52450317e+02 7.42667782e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = TFF (Configuration in file "config-CuTa-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)) = 120.97945959679066 2^p V(r_1,...,r_N) = 120.97945959679078 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 3.08200482e+01 -1.04118033e+02 -5.39429934e+01 | 3.08200482e+01 -1.04118033e+02 -5.39429934e+01 1 -3.55717300e+01 1.03323772e+02 -3.76912132e+01 | -3.55717300e+01 1.03323772e+02 -3.76912132e+01 2 1.73174919e+02 -1.97456577e+02 3.30687905e+01 | 1.73174919e+02 -1.97456577e+02 3.30687905e+01 3 -1.68423237e+02 1.98250838e+02 5.85654161e+01 | -1.68423237e+02 1.98250838e+02 5.85654161e+01 4 3.08200482e+01 -1.04118033e+02 -5.39429934e+01 | 3.08200482e+01 -1.04118033e+02 -5.39429934e+01 5 -3.55717300e+01 1.03323772e+02 -3.76912132e+01 | -3.55717300e+01 1.03323772e+02 -3.76912132e+01 6 1.73174919e+02 -1.97456577e+02 3.30687905e+01 | 1.73174919e+02 -1.97456577e+02 3.30687905e+01 7 -1.68423237e+02 1.98250838e+02 5.85654161e+01 | -1.68423237e+02 1.98250838e+02 5.85654161e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FTT (Configuration in file "config-CuTa-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)) = 462.125601590349 2^p V(r_1,...,r_N) = 462.1256015903489 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 -5.18719776e+01 -2.34976070e+02 -2.60390786e+02 | -5.18719776e+01 -2.34976070e+02 -2.60390786e+02 1 5.37564313e+01 -1.62255395e+01 9.08644536e+01 | 5.37564313e+01 -1.62255395e+01 9.08644536e+01 2 7.91008009e+01 1.86168980e+01 -7.80190610e+01 | 7.91008009e+01 1.86168980e+01 -7.80190610e+01 3 -8.09852546e+01 2.32584711e+02 2.47545393e+02 | -8.09852546e+01 2.32584711e+02 2.47545393e+02 4 -5.18719776e+01 -2.34976070e+02 -2.60390786e+02 | -5.18719776e+01 -2.34976070e+02 -2.60390786e+02 5 5.37564313e+01 -1.62255395e+01 9.08644536e+01 | 5.37564313e+01 -1.62255395e+01 9.08644536e+01 6 7.91008009e+01 1.86168980e+01 -7.80190610e+01 | 7.91008009e+01 1.86168980e+01 -7.80190610e+01 7 -8.09852546e+01 2.32584711e+02 2.47545393e+02 | -8.09852546e+01 2.32584711e+02 2.47545393e+02 8 -5.18719776e+01 -2.34976070e+02 -2.60390786e+02 | -5.18719776e+01 -2.34976070e+02 -2.60390786e+02 9 5.37564313e+01 -1.62255395e+01 9.08644536e+01 | 5.37564313e+01 -1.62255395e+01 9.08644536e+01 10 7.91008009e+01 1.86168980e+01 -7.80190610e+01 | 7.91008009e+01 1.86168980e+01 -7.80190610e+01 11 -8.09852546e+01 2.32584711e+02 2.47545393e+02 | -8.09852546e+01 2.32584711e+02 2.47545393e+02 12 -5.18719776e+01 -2.34976070e+02 -2.60390786e+02 | -5.18719776e+01 -2.34976070e+02 -2.60390786e+02 13 5.37564313e+01 -1.62255395e+01 9.08644536e+01 | 5.37564313e+01 -1.62255395e+01 9.08644536e+01 14 7.91008009e+01 1.86168980e+01 -7.80190610e+01 | 7.91008009e+01 1.86168980e+01 -7.80190610e+01 15 -8.09852546e+01 2.32584711e+02 2.47545393e+02 | -8.09852546e+01 2.32584711e+02 2.47545393e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FTF (Configuration in file "config-CuTa-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)) = 86.55937771288369 2^p V(r_1,...,r_N) = 86.55937771288366 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 -1.43584900e+02 9.51736938e+01 -5.21745819e+01 | -1.43584900e+02 9.51736938e+01 -5.21745819e+01 1 1.31569717e+02 -7.73174455e+01 -4.93770622e+01 | 1.31569717e+02 -7.73174455e+01 -4.93770622e+01 2 6.16659630e+01 4.89355196e+01 3.43391872e+01 | 6.16659630e+01 4.89355196e+01 3.43391872e+01 3 -4.96507795e+01 -6.67917679e+01 6.72124568e+01 | -4.96507795e+01 -6.67917679e+01 6.72124568e+01 4 -1.43584900e+02 9.51736938e+01 -5.21745819e+01 | -1.43584900e+02 9.51736938e+01 -5.21745819e+01 5 1.31569717e+02 -7.73174455e+01 -4.93770622e+01 | 1.31569717e+02 -7.73174455e+01 -4.93770622e+01 6 6.16659630e+01 4.89355196e+01 3.43391872e+01 | 6.16659630e+01 4.89355196e+01 3.43391872e+01 7 -4.96507795e+01 -6.67917679e+01 6.72124568e+01 | -4.96507795e+01 -6.67917679e+01 6.72124568e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Ta, PBC = FFT (Configuration in file "config-CuTa-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)) = 215.28900825760252 2^p V(r_1,...,r_N) = 215.28900825760266 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.14377983e+01 -6.06589479e+01 -5.34194466e+01 | -9.14377983e+01 -6.06589479e+01 -5.34194466e+01 1 1.40838046e+02 2.70101626e+02 -3.54404127e+02 | 1.40838046e+02 2.70101626e+02 -3.54404127e+02 2 7.57246022e+01 -3.15862949e+02 3.12939388e+02 | 7.57246022e+01 -3.15862949e+02 3.12939388e+02 3 -1.25124850e+02 1.06420271e+02 9.48841862e+01 | -1.25124850e+02 1.06420271e+02 9.48841862e+01 4 -9.14377983e+01 -6.06589479e+01 -5.34194466e+01 | -9.14377983e+01 -6.06589479e+01 -5.34194466e+01 5 1.40838046e+02 2.70101626e+02 -3.54404127e+02 | 1.40838046e+02 2.70101626e+02 -3.54404127e+02 6 7.57246022e+01 -3.15862949e+02 3.12939388e+02 | 7.57246022e+01 -3.15862949e+02 3.12939388e+02 7 -1.25124850e+02 1.06420271e+02 9.48841862e+01 | -1.25124850e+02 1.06420271e+02 9.48841862e+01 ------------------------------------------------------------------------------------------------------------------------ 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.