!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_MgZn__MO_710767216198_002 Supported species : Mg Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-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)) = 220.589613751 2^p V(r_1,...,r_N) = 220.589613751 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 -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 | -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 1 1.55677183e+03 1.14429884e+03 -1.82337461e+03 | 1.55677183e+03 1.14429884e+03 -1.82337461e+03 2 1.79104542e+03 -2.44687585e+03 2.35343208e+03 | 1.79104542e+03 -2.44687585e+03 2.35343208e+03 3 -1.66852133e+03 2.03267103e+03 9.51843790e+02 | -1.66852133e+03 2.03267103e+03 9.51843790e+02 4 -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 | -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 5 1.55677183e+03 1.14429884e+03 -1.82337461e+03 | 1.55677183e+03 1.14429884e+03 -1.82337461e+03 6 1.79104542e+03 -2.44687585e+03 2.35343208e+03 | 1.79104542e+03 -2.44687585e+03 2.35343208e+03 7 -1.66852133e+03 2.03267103e+03 9.51843790e+02 | -1.66852133e+03 2.03267103e+03 9.51843790e+02 8 -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 | -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 9 1.55677183e+03 1.14429884e+03 -1.82337461e+03 | 1.55677183e+03 1.14429884e+03 -1.82337461e+03 10 1.79104542e+03 -2.44687585e+03 2.35343208e+03 | 1.79104542e+03 -2.44687585e+03 2.35343208e+03 11 -1.66852133e+03 2.03267103e+03 9.51843790e+02 | -1.66852133e+03 2.03267103e+03 9.51843790e+02 12 -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 | -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 13 1.55677183e+03 1.14429884e+03 -1.82337461e+03 | 1.55677183e+03 1.14429884e+03 -1.82337461e+03 14 1.79104542e+03 -2.44687585e+03 2.35343208e+03 | 1.79104542e+03 -2.44687585e+03 2.35343208e+03 15 -1.66852133e+03 2.03267103e+03 9.51843790e+02 | -1.66852133e+03 2.03267103e+03 9.51843790e+02 16 -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 | -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 17 1.55677183e+03 1.14429884e+03 -1.82337461e+03 | 1.55677183e+03 1.14429884e+03 -1.82337461e+03 18 1.79104542e+03 -2.44687585e+03 2.35343208e+03 | 1.79104542e+03 -2.44687585e+03 2.35343208e+03 19 -1.66852133e+03 2.03267103e+03 9.51843790e+02 | -1.66852133e+03 2.03267103e+03 9.51843790e+02 20 -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 | -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 21 1.55677183e+03 1.14429884e+03 -1.82337461e+03 | 1.55677183e+03 1.14429884e+03 -1.82337461e+03 22 1.79104542e+03 -2.44687585e+03 2.35343208e+03 | 1.79104542e+03 -2.44687585e+03 2.35343208e+03 23 -1.66852133e+03 2.03267103e+03 9.51843790e+02 | -1.66852133e+03 2.03267103e+03 9.51843790e+02 24 -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 | -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 25 1.55677183e+03 1.14429884e+03 -1.82337461e+03 | 1.55677183e+03 1.14429884e+03 -1.82337461e+03 26 1.79104542e+03 -2.44687585e+03 2.35343208e+03 | 1.79104542e+03 -2.44687585e+03 2.35343208e+03 27 -1.66852133e+03 2.03267103e+03 9.51843790e+02 | -1.66852133e+03 2.03267103e+03 9.51843790e+02 28 -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 | -1.67929591e+03 -7.30094028e+02 -1.48190125e+03 29 1.55677183e+03 1.14429884e+03 -1.82337461e+03 | 1.55677183e+03 1.14429884e+03 -1.82337461e+03 30 1.79104542e+03 -2.44687585e+03 2.35343208e+03 | 1.79104542e+03 -2.44687585e+03 2.35343208e+03 31 -1.66852133e+03 2.03267103e+03 9.51843790e+02 | -1.66852133e+03 2.03267103e+03 9.51843790e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-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)) = 151.410457275 2^p V(r_1,...,r_N) = 151.410457275 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 4.51959006e+02 -3.46530232e+03 -4.70507282e+03 | 4.51959006e+02 -3.46530232e+03 -4.70507282e+03 1 -2.88986662e+02 4.03175265e+03 -6.39412247e+03 | -2.88986662e+02 4.03175265e+03 -6.39412247e+03 2 8.35898096e+01 -4.46889932e+03 5.73338446e+03 | 8.35898096e+01 -4.46889932e+03 5.73338446e+03 3 -2.46562153e+02 3.90244898e+03 5.36581084e+03 | -2.46562153e+02 3.90244898e+03 5.36581084e+03 4 4.51959006e+02 -3.46530232e+03 -4.70507282e+03 | 4.51959006e+02 -3.46530232e+03 -4.70507282e+03 5 -2.88986662e+02 4.03175265e+03 -6.39412247e+03 | -2.88986662e+02 4.03175265e+03 -6.39412247e+03 6 8.35898096e+01 -4.46889932e+03 5.73338446e+03 | 8.35898096e+01 -4.46889932e+03 5.73338446e+03 7 -2.46562153e+02 3.90244898e+03 5.36581084e+03 | -2.46562153e+02 3.90244898e+03 5.36581084e+03 8 4.51959006e+02 -3.46530232e+03 -4.70507282e+03 | 4.51959006e+02 -3.46530232e+03 -4.70507282e+03 9 -2.88986662e+02 4.03175265e+03 -6.39412247e+03 | -2.88986662e+02 4.03175265e+03 -6.39412247e+03 10 8.35898096e+01 -4.46889932e+03 5.73338446e+03 | 8.35898096e+01 -4.46889932e+03 5.73338446e+03 11 -2.46562153e+02 3.90244898e+03 5.36581084e+03 | -2.46562153e+02 3.90244898e+03 5.36581084e+03 12 4.51959006e+02 -3.46530232e+03 -4.70507282e+03 | 4.51959006e+02 -3.46530232e+03 -4.70507282e+03 13 -2.88986662e+02 4.03175265e+03 -6.39412247e+03 | -2.88986662e+02 4.03175265e+03 -6.39412247e+03 14 8.35898096e+01 -4.46889932e+03 5.73338446e+03 | 8.35898096e+01 -4.46889932e+03 5.73338446e+03 15 -2.46562153e+02 3.90244898e+03 5.36581084e+03 | -2.46562153e+02 3.90244898e+03 5.36581084e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-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)) = 141.694122127 2^p V(r_1,...,r_N) = 141.694122127 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 -2.32796054e+03 -5.09456061e+03 -3.81004914e+03 | -2.32796054e+03 -5.09456061e+03 -3.81004914e+03 1 3.39873736e+03 4.52987668e+03 -1.73740088e+03 | 3.39873736e+03 4.52987668e+03 -1.73740088e+03 2 2.03103998e+03 -4.49159712e+03 3.52340407e+03 | 2.03103998e+03 -4.49159712e+03 3.52340407e+03 3 -3.10181680e+03 5.05628105e+03 2.02404595e+03 | -3.10181680e+03 5.05628105e+03 2.02404595e+03 4 -2.32796054e+03 -5.09456061e+03 -3.81004914e+03 | -2.32796054e+03 -5.09456061e+03 -3.81004914e+03 5 3.39873736e+03 4.52987668e+03 -1.73740088e+03 | 3.39873736e+03 4.52987668e+03 -1.73740088e+03 6 2.03103998e+03 -4.49159712e+03 3.52340407e+03 | 2.03103998e+03 -4.49159712e+03 3.52340407e+03 7 -3.10181680e+03 5.05628105e+03 2.02404595e+03 | -3.10181680e+03 5.05628105e+03 2.02404595e+03 8 -2.32796054e+03 -5.09456061e+03 -3.81004914e+03 | -2.32796054e+03 -5.09456061e+03 -3.81004914e+03 9 3.39873736e+03 4.52987668e+03 -1.73740088e+03 | 3.39873736e+03 4.52987668e+03 -1.73740088e+03 10 2.03103998e+03 -4.49159712e+03 3.52340407e+03 | 2.03103998e+03 -4.49159712e+03 3.52340407e+03 11 -3.10181680e+03 5.05628105e+03 2.02404595e+03 | -3.10181680e+03 5.05628105e+03 2.02404595e+03 12 -2.32796054e+03 -5.09456061e+03 -3.81004914e+03 | -2.32796054e+03 -5.09456061e+03 -3.81004914e+03 13 3.39873736e+03 4.52987668e+03 -1.73740088e+03 | 3.39873736e+03 4.52987668e+03 -1.73740088e+03 14 2.03103998e+03 -4.49159712e+03 3.52340407e+03 | 2.03103998e+03 -4.49159712e+03 3.52340407e+03 15 -3.10181680e+03 5.05628105e+03 2.02404595e+03 | -3.10181680e+03 5.05628105e+03 2.02404595e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-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)) = 39.9809343494 2^p V(r_1,...,r_N) = 39.9809343494 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 -1.77859030e+03 -2.47351844e+03 -2.85529525e+03 | -1.77859030e+03 -2.47351844e+03 -2.85529525e+03 1 1.72262422e+03 1.93811389e+03 -2.93567176e+03 | 1.72262422e+03 1.93811389e+03 -2.93567176e+03 2 3.15015380e+03 -2.71966671e+03 2.95756448e+03 | 3.15015380e+03 -2.71966671e+03 2.95756448e+03 3 -3.09418772e+03 3.25507127e+03 2.83340252e+03 | -3.09418772e+03 3.25507127e+03 2.83340252e+03 4 -1.77859030e+03 -2.47351844e+03 -2.85529525e+03 | -1.77859030e+03 -2.47351844e+03 -2.85529525e+03 5 1.72262422e+03 1.93811389e+03 -2.93567176e+03 | 1.72262422e+03 1.93811389e+03 -2.93567176e+03 6 3.15015380e+03 -2.71966671e+03 2.95756448e+03 | 3.15015380e+03 -2.71966671e+03 2.95756448e+03 7 -3.09418772e+03 3.25507127e+03 2.83340252e+03 | -3.09418772e+03 3.25507127e+03 2.83340252e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-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)) = 88.2896704582 2^p V(r_1,...,r_N) = 88.2896704582 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 -2.11277433e+03 1.55424899e+02 -3.66170298e+03 | -2.11277433e+03 1.55424899e+02 -3.66170298e+03 1 1.72769772e+03 2.67352347e+03 -8.99607586e+02 | 1.72769772e+03 2.67352347e+03 -8.99607586e+02 2 2.56388519e+03 -3.38916752e+03 9.91993772e+02 | 2.56388519e+03 -3.38916752e+03 9.91993772e+02 3 -2.17880857e+03 5.60219152e+02 3.56931680e+03 | -2.17880857e+03 5.60219152e+02 3.56931680e+03 4 -2.11277433e+03 1.55424899e+02 -3.66170298e+03 | -2.11277433e+03 1.55424899e+02 -3.66170298e+03 5 1.72769772e+03 2.67352347e+03 -8.99607586e+02 | 1.72769772e+03 2.67352347e+03 -8.99607586e+02 6 2.56388519e+03 -3.38916752e+03 9.91993772e+02 | 2.56388519e+03 -3.38916752e+03 9.91993772e+02 7 -2.17880857e+03 5.60219152e+02 3.56931680e+03 | -2.17880857e+03 5.60219152e+02 3.56931680e+03 8 -2.11277433e+03 1.55424899e+02 -3.66170298e+03 | -2.11277433e+03 1.55424899e+02 -3.66170298e+03 9 1.72769772e+03 2.67352347e+03 -8.99607586e+02 | 1.72769772e+03 2.67352347e+03 -8.99607586e+02 10 2.56388519e+03 -3.38916752e+03 9.91993772e+02 | 2.56388519e+03 -3.38916752e+03 9.91993772e+02 11 -2.17880857e+03 5.60219152e+02 3.56931680e+03 | -2.17880857e+03 5.60219152e+02 3.56931680e+03 12 -2.11277433e+03 1.55424899e+02 -3.66170298e+03 | -2.11277433e+03 1.55424899e+02 -3.66170298e+03 13 1.72769772e+03 2.67352347e+03 -8.99607586e+02 | 1.72769772e+03 2.67352347e+03 -8.99607586e+02 14 2.56388519e+03 -3.38916752e+03 9.91993772e+02 | 2.56388519e+03 -3.38916752e+03 9.91993772e+02 15 -2.17880857e+03 5.60219152e+02 3.56931680e+03 | -2.17880857e+03 5.60219152e+02 3.56931680e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-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)) = 33.7019775815 2^p V(r_1,...,r_N) = 33.7019775815 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 -2.01756770e+03 -3.81372067e+02 -2.51363396e+03 | -2.01756770e+03 -3.81372067e+02 -2.51363396e+03 1 2.52570489e+03 1.37154550e+03 -2.08886525e+03 | 2.52570489e+03 1.37154550e+03 -2.08886525e+03 2 3.03952300e+03 -1.54290783e+03 2.14784112e+03 | 3.03952300e+03 -1.54290783e+03 2.14784112e+03 3 -3.54766018e+03 5.52734402e+02 2.45465809e+03 | -3.54766018e+03 5.52734402e+02 2.45465809e+03 4 -2.01756770e+03 -3.81372067e+02 -2.51363396e+03 | -2.01756770e+03 -3.81372067e+02 -2.51363396e+03 5 2.52570489e+03 1.37154550e+03 -2.08886525e+03 | 2.52570489e+03 1.37154550e+03 -2.08886525e+03 6 3.03952300e+03 -1.54290783e+03 2.14784112e+03 | 3.03952300e+03 -1.54290783e+03 2.14784112e+03 7 -3.54766018e+03 5.52734402e+02 2.45465809e+03 | -3.54766018e+03 5.52734402e+02 2.45465809e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-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)) = 73.5899103321 2^p V(r_1,...,r_N) = 73.5899103321 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 -5.24791243e+03 -4.92564365e+03 -2.67916261e+02 | -5.24791243e+03 -4.92564365e+03 -2.67916261e+02 1 4.57781222e+03 4.45769825e+03 6.91405887e+02 | 4.57781222e+03 4.45769825e+03 6.91405887e+02 2 4.57000141e+03 -4.83106120e+03 -4.07272338e+02 | 4.57000141e+03 -4.83106120e+03 -4.07272338e+02 3 -3.89990121e+03 5.29900660e+03 -1.62172876e+01 | -3.89990121e+03 5.29900660e+03 -1.62172876e+01 4 -5.24791243e+03 -4.92564365e+03 -2.67916261e+02 | -5.24791243e+03 -4.92564365e+03 -2.67916261e+02 5 4.57781222e+03 4.45769825e+03 6.91405887e+02 | 4.57781222e+03 4.45769825e+03 6.91405887e+02 6 4.57000141e+03 -4.83106120e+03 -4.07272338e+02 | 4.57000141e+03 -4.83106120e+03 -4.07272338e+02 7 -3.89990121e+03 5.29900660e+03 -1.62172876e+01 | -3.89990121e+03 5.29900660e+03 -1.62172876e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 440.38275351 2^p V(r_1,...,r_N) = 440.38275351 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 -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 | -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 1 2.50979383e+03 1.11684735e+03 -3.27968619e+03 | 2.50979383e+03 1.11684735e+03 -3.27968619e+03 2 1.98947288e+03 -1.03416404e+03 2.42429882e+03 | 1.98947288e+03 -1.03416404e+03 2.42429882e+03 3 -9.44340987e+02 2.03910005e+03 2.67654176e+03 | -9.44340987e+02 2.03910005e+03 2.67654176e+03 4 -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 | -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 5 2.50979383e+03 1.11684735e+03 -3.27968619e+03 | 2.50979383e+03 1.11684735e+03 -3.27968619e+03 6 1.98947288e+03 -1.03416404e+03 2.42429882e+03 | 1.98947288e+03 -1.03416404e+03 2.42429882e+03 7 -9.44340987e+02 2.03910005e+03 2.67654176e+03 | -9.44340987e+02 2.03910005e+03 2.67654176e+03 8 -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 | -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 9 2.50979383e+03 1.11684735e+03 -3.27968619e+03 | 2.50979383e+03 1.11684735e+03 -3.27968619e+03 10 1.98947288e+03 -1.03416404e+03 2.42429882e+03 | 1.98947288e+03 -1.03416404e+03 2.42429882e+03 11 -9.44340987e+02 2.03910005e+03 2.67654176e+03 | -9.44340987e+02 2.03910005e+03 2.67654176e+03 12 -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 | -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 13 2.50979383e+03 1.11684735e+03 -3.27968619e+03 | 2.50979383e+03 1.11684735e+03 -3.27968619e+03 14 1.98947288e+03 -1.03416404e+03 2.42429882e+03 | 1.98947288e+03 -1.03416404e+03 2.42429882e+03 15 -9.44340987e+02 2.03910005e+03 2.67654176e+03 | -9.44340987e+02 2.03910005e+03 2.67654176e+03 16 -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 | -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 17 2.50979383e+03 1.11684735e+03 -3.27968619e+03 | 2.50979383e+03 1.11684735e+03 -3.27968619e+03 18 1.98947288e+03 -1.03416404e+03 2.42429882e+03 | 1.98947288e+03 -1.03416404e+03 2.42429882e+03 19 -9.44340987e+02 2.03910005e+03 2.67654176e+03 | -9.44340987e+02 2.03910005e+03 2.67654176e+03 20 -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 | -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 21 2.50979383e+03 1.11684735e+03 -3.27968619e+03 | 2.50979383e+03 1.11684735e+03 -3.27968619e+03 22 1.98947288e+03 -1.03416404e+03 2.42429882e+03 | 1.98947288e+03 -1.03416404e+03 2.42429882e+03 23 -9.44340987e+02 2.03910005e+03 2.67654176e+03 | -9.44340987e+02 2.03910005e+03 2.67654176e+03 24 -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 | -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 25 2.50979383e+03 1.11684735e+03 -3.27968619e+03 | 2.50979383e+03 1.11684735e+03 -3.27968619e+03 26 1.98947288e+03 -1.03416404e+03 2.42429882e+03 | 1.98947288e+03 -1.03416404e+03 2.42429882e+03 27 -9.44340987e+02 2.03910005e+03 2.67654176e+03 | -9.44340987e+02 2.03910005e+03 2.67654176e+03 28 -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 | -3.55492572e+03 -2.12178335e+03 -1.82115438e+03 29 2.50979383e+03 1.11684735e+03 -3.27968619e+03 | 2.50979383e+03 1.11684735e+03 -3.27968619e+03 30 1.98947288e+03 -1.03416404e+03 2.42429882e+03 | 1.98947288e+03 -1.03416404e+03 2.42429882e+03 31 -9.44340987e+02 2.03910005e+03 2.67654176e+03 | -9.44340987e+02 2.03910005e+03 2.67654176e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 145.677437433 2^p V(r_1,...,r_N) = 145.677437433 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 -2.73824672e+03 -1.13049013e+03 -1.86024047e+03 | -2.73824672e+03 -1.13049013e+03 -1.86024047e+03 1 1.21983250e+03 2.18310367e+03 -2.16508148e+03 | 1.21983250e+03 2.18310367e+03 -2.16508148e+03 2 3.25123660e+03 -2.21446676e+03 1.98577596e+03 | 3.25123660e+03 -2.21446676e+03 1.98577596e+03 3 -1.73282238e+03 1.16185322e+03 2.03954599e+03 | -1.73282238e+03 1.16185322e+03 2.03954599e+03 4 -2.73824672e+03 -1.13049013e+03 -1.86024047e+03 | -2.73824672e+03 -1.13049013e+03 -1.86024047e+03 5 1.21983250e+03 2.18310367e+03 -2.16508148e+03 | 1.21983250e+03 2.18310367e+03 -2.16508148e+03 6 3.25123660e+03 -2.21446676e+03 1.98577596e+03 | 3.25123660e+03 -2.21446676e+03 1.98577596e+03 7 -1.73282238e+03 1.16185322e+03 2.03954599e+03 | -1.73282238e+03 1.16185322e+03 2.03954599e+03 8 -2.73824672e+03 -1.13049013e+03 -1.86024047e+03 | -2.73824672e+03 -1.13049013e+03 -1.86024047e+03 9 1.21983250e+03 2.18310367e+03 -2.16508148e+03 | 1.21983250e+03 2.18310367e+03 -2.16508148e+03 10 3.25123660e+03 -2.21446676e+03 1.98577596e+03 | 3.25123660e+03 -2.21446676e+03 1.98577596e+03 11 -1.73282238e+03 1.16185322e+03 2.03954599e+03 | -1.73282238e+03 1.16185322e+03 2.03954599e+03 12 -2.73824672e+03 -1.13049013e+03 -1.86024047e+03 | -2.73824672e+03 -1.13049013e+03 -1.86024047e+03 13 1.21983250e+03 2.18310367e+03 -2.16508148e+03 | 1.21983250e+03 2.18310367e+03 -2.16508148e+03 14 3.25123660e+03 -2.21446676e+03 1.98577596e+03 | 3.25123660e+03 -2.21446676e+03 1.98577596e+03 15 -1.73282238e+03 1.16185322e+03 2.03954599e+03 | -1.73282238e+03 1.16185322e+03 2.03954599e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 135.095561746 2^p V(r_1,...,r_N) = 135.095561746 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 -3.28874022e+03 -3.22808096e+03 -3.55871919e+03 | -3.28874022e+03 -3.22808096e+03 -3.55871919e+03 1 2.05180421e+03 2.11210087e+03 -1.72635448e+03 | 2.05180421e+03 2.11210087e+03 -1.72635448e+03 2 1.94659170e+03 -1.29500574e+03 2.05199033e+03 | 1.94659170e+03 -1.29500574e+03 2.05199033e+03 3 -7.09655678e+02 2.41098583e+03 3.23308334e+03 | -7.09655678e+02 2.41098583e+03 3.23308334e+03 4 -3.28874022e+03 -3.22808096e+03 -3.55871919e+03 | -3.28874022e+03 -3.22808096e+03 -3.55871919e+03 5 2.05180421e+03 2.11210087e+03 -1.72635448e+03 | 2.05180421e+03 2.11210087e+03 -1.72635448e+03 6 1.94659170e+03 -1.29500574e+03 2.05199033e+03 | 1.94659170e+03 -1.29500574e+03 2.05199033e+03 7 -7.09655678e+02 2.41098583e+03 3.23308334e+03 | -7.09655678e+02 2.41098583e+03 3.23308334e+03 8 -3.28874022e+03 -3.22808096e+03 -3.55871919e+03 | -3.28874022e+03 -3.22808096e+03 -3.55871919e+03 9 2.05180421e+03 2.11210087e+03 -1.72635448e+03 | 2.05180421e+03 2.11210087e+03 -1.72635448e+03 10 1.94659170e+03 -1.29500574e+03 2.05199033e+03 | 1.94659170e+03 -1.29500574e+03 2.05199033e+03 11 -7.09655678e+02 2.41098583e+03 3.23308334e+03 | -7.09655678e+02 2.41098583e+03 3.23308334e+03 12 -3.28874022e+03 -3.22808096e+03 -3.55871919e+03 | -3.28874022e+03 -3.22808096e+03 -3.55871919e+03 13 2.05180421e+03 2.11210087e+03 -1.72635448e+03 | 2.05180421e+03 2.11210087e+03 -1.72635448e+03 14 1.94659170e+03 -1.29500574e+03 2.05199033e+03 | 1.94659170e+03 -1.29500574e+03 2.05199033e+03 15 -7.09655678e+02 2.41098583e+03 3.23308334e+03 | -7.09655678e+02 2.41098583e+03 3.23308334e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 60.4564597379 2^p V(r_1,...,r_N) = 60.4564597379 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 2.21966434e+03 -1.34037851e+03 -2.31982836e+03 | 2.21966434e+03 -1.34037851e+03 -2.31982836e+03 1 -4.92156060e+02 1.60486318e+03 -1.28124156e+03 | -4.92156060e+02 1.60486318e+03 -1.28124156e+03 2 -6.62233756e+02 -2.41151569e+03 2.40547346e+03 | -6.62233756e+02 -2.41151569e+03 2.40547346e+03 3 -1.06527453e+03 2.14703102e+03 1.19559646e+03 | -1.06527453e+03 2.14703102e+03 1.19559646e+03 4 2.21966434e+03 -1.34037851e+03 -2.31982836e+03 | 2.21966434e+03 -1.34037851e+03 -2.31982836e+03 5 -4.92156060e+02 1.60486318e+03 -1.28124156e+03 | -4.92156060e+02 1.60486318e+03 -1.28124156e+03 6 -6.62233756e+02 -2.41151569e+03 2.40547346e+03 | -6.62233756e+02 -2.41151569e+03 2.40547346e+03 7 -1.06527453e+03 2.14703102e+03 1.19559646e+03 | -1.06527453e+03 2.14703102e+03 1.19559646e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 152.145941755 2^p V(r_1,...,r_N) = 152.145941755 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 -2.53620930e+03 3.84918826e+02 -2.27081022e+03 | -2.53620930e+03 3.84918826e+02 -2.27081022e+03 1 2.52000152e+03 -1.16140076e+03 -4.20774191e+03 | 2.52000152e+03 -1.16140076e+03 -4.20774191e+03 2 3.35140892e+03 9.97272319e+02 3.14894415e+03 | 3.35140892e+03 9.97272319e+02 3.14894415e+03 3 -3.33520114e+03 -2.20790381e+02 3.32960798e+03 | -3.33520114e+03 -2.20790381e+02 3.32960798e+03 4 -2.53620930e+03 3.84918826e+02 -2.27081022e+03 | -2.53620930e+03 3.84918826e+02 -2.27081022e+03 5 2.52000152e+03 -1.16140076e+03 -4.20774191e+03 | 2.52000152e+03 -1.16140076e+03 -4.20774191e+03 6 3.35140892e+03 9.97272319e+02 3.14894415e+03 | 3.35140892e+03 9.97272319e+02 3.14894415e+03 7 -3.33520114e+03 -2.20790381e+02 3.32960798e+03 | -3.33520114e+03 -2.20790381e+02 3.32960798e+03 8 -2.53620930e+03 3.84918826e+02 -2.27081022e+03 | -2.53620930e+03 3.84918826e+02 -2.27081022e+03 9 2.52000152e+03 -1.16140076e+03 -4.20774191e+03 | 2.52000152e+03 -1.16140076e+03 -4.20774191e+03 10 3.35140892e+03 9.97272319e+02 3.14894415e+03 | 3.35140892e+03 9.97272319e+02 3.14894415e+03 11 -3.33520114e+03 -2.20790381e+02 3.32960798e+03 | -3.33520114e+03 -2.20790381e+02 3.32960798e+03 12 -2.53620930e+03 3.84918826e+02 -2.27081022e+03 | -2.53620930e+03 3.84918826e+02 -2.27081022e+03 13 2.52000152e+03 -1.16140076e+03 -4.20774191e+03 | 2.52000152e+03 -1.16140076e+03 -4.20774191e+03 14 3.35140892e+03 9.97272319e+02 3.14894415e+03 | 3.35140892e+03 9.97272319e+02 3.14894415e+03 15 -3.33520114e+03 -2.20790381e+02 3.32960798e+03 | -3.33520114e+03 -2.20790381e+02 3.32960798e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 60.972012013 2^p V(r_1,...,r_N) = 60.972012013 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 -1.86524690e+03 -2.53857705e+03 -1.81909711e+03 | -1.86524690e+03 -2.53857705e+03 -1.81909711e+03 1 2.77977747e+03 1.07694177e+03 -2.38160609e+03 | 2.77977747e+03 1.07694177e+03 -2.38160609e+03 2 1.16416083e+03 -1.63317307e+02 6.18978692e+02 | 1.16416083e+03 -1.63317307e+02 6.18978692e+02 3 -2.07869140e+03 1.62495258e+03 3.58172451e+03 | -2.07869140e+03 1.62495258e+03 3.58172451e+03 4 -1.86524690e+03 -2.53857705e+03 -1.81909711e+03 | -1.86524690e+03 -2.53857705e+03 -1.81909711e+03 5 2.77977747e+03 1.07694177e+03 -2.38160609e+03 | 2.77977747e+03 1.07694177e+03 -2.38160609e+03 6 1.16416083e+03 -1.63317307e+02 6.18978692e+02 | 1.16416083e+03 -1.63317307e+02 6.18978692e+02 7 -2.07869140e+03 1.62495258e+03 3.58172451e+03 | -2.07869140e+03 1.62495258e+03 3.58172451e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 61.3892422848 2^p V(r_1,...,r_N) = 61.3892422848 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 -2.93666204e+03 -3.17185481e+03 -1.16481729e+03 | -2.93666204e+03 -3.17185481e+03 -1.16481729e+03 1 2.19880927e+03 3.06464022e+03 -1.84628792e+02 | 2.19880927e+03 3.06464022e+03 -1.84628792e+02 2 1.88205287e+03 -1.20664494e+03 2.57944058e+00 | 1.88205287e+03 -1.20664494e+03 2.57944058e+00 3 -1.14420010e+03 1.31385952e+03 1.34686664e+03 | -1.14420010e+03 1.31385952e+03 1.34686664e+03 4 -2.93666204e+03 -3.17185481e+03 -1.16481729e+03 | -2.93666204e+03 -3.17185481e+03 -1.16481729e+03 5 2.19880927e+03 3.06464022e+03 -1.84628792e+02 | 2.19880927e+03 3.06464022e+03 -1.84628792e+02 6 1.88205287e+03 -1.20664494e+03 2.57944058e+00 | 1.88205287e+03 -1.20664494e+03 2.57944058e+00 7 -1.14420010e+03 1.31385952e+03 1.34686664e+03 | -1.14420010e+03 1.31385952e+03 1.34686664e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = TTT (Configuration in file "config-MgZn-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)) = 183.278215225 2^p V(r_1,...,r_N) = 183.278215225 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 -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 | -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 1 3.53494431e+03 3.59739352e+03 -1.32355651e+03 | 3.53494431e+03 3.59739352e+03 -1.32355651e+03 2 1.73788088e+03 -2.66589055e+03 9.86198318e+02 | 1.73788088e+03 -2.66589055e+03 9.86198318e+02 3 -3.96036469e+03 2.71327146e+03 2.65810052e+03 | -3.96036469e+03 2.71327146e+03 2.65810052e+03 4 -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 | -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 5 3.53494431e+03 3.59739352e+03 -1.32355651e+03 | 3.53494431e+03 3.59739352e+03 -1.32355651e+03 6 1.73788088e+03 -2.66589055e+03 9.86198318e+02 | 1.73788088e+03 -2.66589055e+03 9.86198318e+02 7 -3.96036469e+03 2.71327146e+03 2.65810052e+03 | -3.96036469e+03 2.71327146e+03 2.65810052e+03 8 -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 | -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 9 3.53494431e+03 3.59739352e+03 -1.32355651e+03 | 3.53494431e+03 3.59739352e+03 -1.32355651e+03 10 1.73788088e+03 -2.66589055e+03 9.86198318e+02 | 1.73788088e+03 -2.66589055e+03 9.86198318e+02 11 -3.96036469e+03 2.71327146e+03 2.65810052e+03 | -3.96036469e+03 2.71327146e+03 2.65810052e+03 12 -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 | -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 13 3.53494431e+03 3.59739352e+03 -1.32355651e+03 | 3.53494431e+03 3.59739352e+03 -1.32355651e+03 14 1.73788088e+03 -2.66589055e+03 9.86198318e+02 | 1.73788088e+03 -2.66589055e+03 9.86198318e+02 15 -3.96036469e+03 2.71327146e+03 2.65810052e+03 | -3.96036469e+03 2.71327146e+03 2.65810052e+03 16 -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 | -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 17 3.53494431e+03 3.59739352e+03 -1.32355651e+03 | 3.53494431e+03 3.59739352e+03 -1.32355651e+03 18 1.73788088e+03 -2.66589055e+03 9.86198318e+02 | 1.73788088e+03 -2.66589055e+03 9.86198318e+02 19 -3.96036469e+03 2.71327146e+03 2.65810052e+03 | -3.96036469e+03 2.71327146e+03 2.65810052e+03 20 -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 | -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 21 3.53494431e+03 3.59739352e+03 -1.32355651e+03 | 3.53494431e+03 3.59739352e+03 -1.32355651e+03 22 1.73788088e+03 -2.66589055e+03 9.86198318e+02 | 1.73788088e+03 -2.66589055e+03 9.86198318e+02 23 -3.96036469e+03 2.71327146e+03 2.65810052e+03 | -3.96036469e+03 2.71327146e+03 2.65810052e+03 24 -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 | -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 25 3.53494431e+03 3.59739352e+03 -1.32355651e+03 | 3.53494431e+03 3.59739352e+03 -1.32355651e+03 26 1.73788088e+03 -2.66589055e+03 9.86198318e+02 | 1.73788088e+03 -2.66589055e+03 9.86198318e+02 27 -3.96036469e+03 2.71327146e+03 2.65810052e+03 | -3.96036469e+03 2.71327146e+03 2.65810052e+03 28 -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 | -1.31246050e+03 -3.64477443e+03 -2.32074233e+03 29 3.53494431e+03 3.59739352e+03 -1.32355651e+03 | 3.53494431e+03 3.59739352e+03 -1.32355651e+03 30 1.73788088e+03 -2.66589055e+03 9.86198318e+02 | 1.73788088e+03 -2.66589055e+03 9.86198318e+02 31 -3.96036469e+03 2.71327146e+03 2.65810052e+03 | -3.96036469e+03 2.71327146e+03 2.65810052e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = TTF (Configuration in file "config-MgZn-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)) = 90.3204812478 2^p V(r_1,...,r_N) = 90.3204812478 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 -4.57440689e+03 3.13199727e+03 -3.75568545e+03 | -4.57440689e+03 3.13199727e+03 -3.75568545e+03 1 5.23054047e+03 -2.69823296e+03 -5.86154078e+03 | 5.23054047e+03 -2.69823296e+03 -5.86154078e+03 2 2.65287384e+03 4.89356507e+03 3.21064072e+03 | 2.65287384e+03 4.89356507e+03 3.21064072e+03 3 -3.30900742e+03 -5.32732938e+03 6.40658551e+03 | -3.30900742e+03 -5.32732938e+03 6.40658551e+03 4 -4.57440689e+03 3.13199727e+03 -3.75568545e+03 | -4.57440689e+03 3.13199727e+03 -3.75568545e+03 5 5.23054047e+03 -2.69823296e+03 -5.86154078e+03 | 5.23054047e+03 -2.69823296e+03 -5.86154078e+03 6 2.65287384e+03 4.89356507e+03 3.21064072e+03 | 2.65287384e+03 4.89356507e+03 3.21064072e+03 7 -3.30900742e+03 -5.32732938e+03 6.40658551e+03 | -3.30900742e+03 -5.32732938e+03 6.40658551e+03 8 -4.57440689e+03 3.13199727e+03 -3.75568545e+03 | -4.57440689e+03 3.13199727e+03 -3.75568545e+03 9 5.23054047e+03 -2.69823296e+03 -5.86154078e+03 | 5.23054047e+03 -2.69823296e+03 -5.86154078e+03 10 2.65287384e+03 4.89356507e+03 3.21064072e+03 | 2.65287384e+03 4.89356507e+03 3.21064072e+03 11 -3.30900742e+03 -5.32732938e+03 6.40658551e+03 | -3.30900742e+03 -5.32732938e+03 6.40658551e+03 12 -4.57440689e+03 3.13199727e+03 -3.75568545e+03 | -4.57440689e+03 3.13199727e+03 -3.75568545e+03 13 5.23054047e+03 -2.69823296e+03 -5.86154078e+03 | 5.23054047e+03 -2.69823296e+03 -5.86154078e+03 14 2.65287384e+03 4.89356507e+03 3.21064072e+03 | 2.65287384e+03 4.89356507e+03 3.21064072e+03 15 -3.30900742e+03 -5.32732938e+03 6.40658551e+03 | -3.30900742e+03 -5.32732938e+03 6.40658551e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = TFT (Configuration in file "config-MgZn-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)) = 97.2267732956 2^p V(r_1,...,r_N) = 97.2267732956 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 2.48654612e+03 -7.35150078e+03 -3.25438936e+02 | 2.48654612e+03 -7.35150078e+03 -3.25438936e+02 1 -3.23784235e+03 8.01690582e+03 -1.38428981e+03 | -3.23784235e+03 8.01690582e+03 -1.38428981e+03 2 -2.85029107e+03 -6.85692471e+03 -1.12094583e+03 | -2.85029107e+03 -6.85692471e+03 -1.12094583e+03 3 3.60158730e+03 6.19151968e+03 2.83067458e+03 | 3.60158730e+03 6.19151968e+03 2.83067458e+03 4 2.48654612e+03 -7.35150078e+03 -3.25438936e+02 | 2.48654612e+03 -7.35150078e+03 -3.25438936e+02 5 -3.23784235e+03 8.01690582e+03 -1.38428981e+03 | -3.23784235e+03 8.01690582e+03 -1.38428981e+03 6 -2.85029107e+03 -6.85692471e+03 -1.12094583e+03 | -2.85029107e+03 -6.85692471e+03 -1.12094583e+03 7 3.60158730e+03 6.19151968e+03 2.83067458e+03 | 3.60158730e+03 6.19151968e+03 2.83067458e+03 8 2.48654612e+03 -7.35150078e+03 -3.25438936e+02 | 2.48654612e+03 -7.35150078e+03 -3.25438936e+02 9 -3.23784235e+03 8.01690582e+03 -1.38428981e+03 | -3.23784235e+03 8.01690582e+03 -1.38428981e+03 10 -2.85029107e+03 -6.85692471e+03 -1.12094583e+03 | -2.85029107e+03 -6.85692471e+03 -1.12094583e+03 11 3.60158730e+03 6.19151968e+03 2.83067458e+03 | 3.60158730e+03 6.19151968e+03 2.83067458e+03 12 2.48654612e+03 -7.35150078e+03 -3.25438936e+02 | 2.48654612e+03 -7.35150078e+03 -3.25438936e+02 13 -3.23784235e+03 8.01690582e+03 -1.38428981e+03 | -3.23784235e+03 8.01690582e+03 -1.38428981e+03 14 -2.85029107e+03 -6.85692471e+03 -1.12094583e+03 | -2.85029107e+03 -6.85692471e+03 -1.12094583e+03 15 3.60158730e+03 6.19151968e+03 2.83067458e+03 | 3.60158730e+03 6.19151968e+03 2.83067458e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = TFF (Configuration in file "config-MgZn-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)) = 39.5424765737 2^p V(r_1,...,r_N) = 39.5424765737 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 5.39548311e+01 -3.78491265e+03 -5.90824677e+03 | 5.39548311e+01 -3.78491265e+03 -5.90824677e+03 1 7.91750639e+02 4.37864546e+03 -5.88596543e+03 | 7.91750639e+02 4.37864546e+03 -5.88596543e+03 2 -2.68712260e+02 -6.14464237e+03 5.68519382e+03 | -2.68712260e+02 -6.14464237e+03 5.68519382e+03 3 -5.76993210e+02 5.55090956e+03 6.10901837e+03 | -5.76993210e+02 5.55090956e+03 6.10901837e+03 4 5.39548311e+01 -3.78491265e+03 -5.90824677e+03 | 5.39548311e+01 -3.78491265e+03 -5.90824677e+03 5 7.91750639e+02 4.37864546e+03 -5.88596543e+03 | 7.91750639e+02 4.37864546e+03 -5.88596543e+03 6 -2.68712260e+02 -6.14464237e+03 5.68519382e+03 | -2.68712260e+02 -6.14464237e+03 5.68519382e+03 7 -5.76993210e+02 5.55090956e+03 6.10901837e+03 | -5.76993210e+02 5.55090956e+03 6.10901837e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = FTT (Configuration in file "config-MgZn-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)) = 77.9241347122 2^p V(r_1,...,r_N) = 77.9241347122 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 -2.42008672e+03 -4.75408923e+03 6.56942278e+02 | -2.42008672e+03 -4.75408923e+03 6.56942278e+02 1 3.91587972e+03 1.01626220e+03 -7.21100766e+03 | 3.91587972e+03 1.01626220e+03 -7.21100766e+03 2 1.35496696e+03 -1.55276469e+03 5.09883425e+03 | 1.35496696e+03 -1.55276469e+03 5.09883425e+03 3 -2.85075997e+03 5.29059172e+03 1.45523114e+03 | -2.85075997e+03 5.29059172e+03 1.45523114e+03 4 -2.42008672e+03 -4.75408923e+03 6.56942278e+02 | -2.42008672e+03 -4.75408923e+03 6.56942278e+02 5 3.91587972e+03 1.01626220e+03 -7.21100766e+03 | 3.91587972e+03 1.01626220e+03 -7.21100766e+03 6 1.35496696e+03 -1.55276469e+03 5.09883425e+03 | 1.35496696e+03 -1.55276469e+03 5.09883425e+03 7 -2.85075997e+03 5.29059172e+03 1.45523114e+03 | -2.85075997e+03 5.29059172e+03 1.45523114e+03 8 -2.42008672e+03 -4.75408923e+03 6.56942278e+02 | -2.42008672e+03 -4.75408923e+03 6.56942278e+02 9 3.91587972e+03 1.01626220e+03 -7.21100766e+03 | 3.91587972e+03 1.01626220e+03 -7.21100766e+03 10 1.35496696e+03 -1.55276469e+03 5.09883425e+03 | 1.35496696e+03 -1.55276469e+03 5.09883425e+03 11 -2.85075997e+03 5.29059172e+03 1.45523114e+03 | -2.85075997e+03 5.29059172e+03 1.45523114e+03 12 -2.42008672e+03 -4.75408923e+03 6.56942278e+02 | -2.42008672e+03 -4.75408923e+03 6.56942278e+02 13 3.91587972e+03 1.01626220e+03 -7.21100766e+03 | 3.91587972e+03 1.01626220e+03 -7.21100766e+03 14 1.35496696e+03 -1.55276469e+03 5.09883425e+03 | 1.35496696e+03 -1.55276469e+03 5.09883425e+03 15 -2.85075997e+03 5.29059172e+03 1.45523114e+03 | -2.85075997e+03 5.29059172e+03 1.45523114e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = FTF (Configuration in file "config-MgZn-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)) = 34.4024227535 2^p V(r_1,...,r_N) = 34.4024227535 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 -1.85054603e+03 -3.68217225e+03 -3.87568556e+03 | -1.85054603e+03 -3.68217225e+03 -3.87568556e+03 1 2.96830307e+03 1.60127782e+03 -2.01411313e+03 | 2.96830307e+03 1.60127782e+03 -2.01411313e+03 2 1.08168132e+03 -1.06671825e+03 7.64359357e+02 | 1.08168132e+03 -1.06671825e+03 7.64359357e+02 3 -2.19943835e+03 3.14761268e+03 5.12543933e+03 | -2.19943835e+03 3.14761268e+03 5.12543933e+03 4 -1.85054603e+03 -3.68217225e+03 -3.87568556e+03 | -1.85054603e+03 -3.68217225e+03 -3.87568556e+03 5 2.96830307e+03 1.60127782e+03 -2.01411313e+03 | 2.96830307e+03 1.60127782e+03 -2.01411313e+03 6 1.08168132e+03 -1.06671825e+03 7.64359357e+02 | 1.08168132e+03 -1.06671825e+03 7.64359357e+02 7 -2.19943835e+03 3.14761268e+03 5.12543933e+03 | -2.19943835e+03 3.14761268e+03 5.12543933e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Zn, PBC = FFT (Configuration in file "config-MgZn-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)) = 41.547048718 2^p V(r_1,...,r_N) = 41.547048718 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 -6.34124494e+03 -4.11681146e+03 -1.61006691e+03 | -6.34124494e+03 -4.11681146e+03 -1.61006691e+03 1 5.97675500e+03 3.97707472e+03 -2.75929790e+03 | 5.97675500e+03 3.97707472e+03 -2.75929790e+03 2 6.11245588e+03 -3.34522520e+03 3.35134320e+03 | 6.11245588e+03 -3.34522520e+03 3.35134320e+03 3 -5.74796594e+03 3.48496194e+03 1.01802160e+03 | -5.74796594e+03 3.48496194e+03 1.01802160e+03 4 -6.34124494e+03 -4.11681146e+03 -1.61006691e+03 | -6.34124494e+03 -4.11681146e+03 -1.61006691e+03 5 5.97675500e+03 3.97707472e+03 -2.75929790e+03 | 5.97675500e+03 3.97707472e+03 -2.75929790e+03 6 6.11245588e+03 -3.34522520e+03 3.35134320e+03 | 6.11245588e+03 -3.34522520e+03 3.35134320e+03 7 -5.74796594e+03 3.48496194e+03 1.01802160e+03 | -5.74796594e+03 3.48496194e+03 1.01802160e+03 ------------------------------------------------------------------------------------------------------------------------ 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.