!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 Supported species : Nb Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-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)) = 711519.4698666498 2^p V(r_1,...,r_N) = 711519.4698666447 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 1.22905825e+06 -1.28625553e+06 2.91656405e+05 | 1.22905825e+06 -1.28625553e+06 2.91656405e+05 1 -1.14247303e+06 7.61404047e+05 8.88862582e+04 | -1.14247303e+06 7.61404047e+05 8.88862582e+04 2 -4.81576892e+05 8.29890998e+05 -2.31585363e+05 | -4.81576892e+05 8.29890998e+05 -2.31585363e+05 3 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 | 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 4 1.22905825e+06 -1.28625553e+06 2.91656405e+05 | 1.22905825e+06 -1.28625553e+06 2.91656405e+05 5 -1.14247303e+06 7.61404047e+05 8.88862582e+04 | -1.14247303e+06 7.61404047e+05 8.88862582e+04 6 -4.81576892e+05 8.29890998e+05 -2.31585363e+05 | -4.81576892e+05 8.29890998e+05 -2.31585363e+05 7 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 | 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 8 1.22905825e+06 -1.28625553e+06 2.91656405e+05 | 1.22905825e+06 -1.28625553e+06 2.91656405e+05 9 -1.14247303e+06 7.61404047e+05 8.88862582e+04 | -1.14247303e+06 7.61404047e+05 8.88862582e+04 10 -4.81576892e+05 8.29890998e+05 -2.31585363e+05 | -4.81576892e+05 8.29890998e+05 -2.31585363e+05 11 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 | 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 12 1.22905825e+06 -1.28625553e+06 2.91656405e+05 | 1.22905825e+06 -1.28625553e+06 2.91656405e+05 13 -1.14247303e+06 7.61404047e+05 8.88862582e+04 | -1.14247303e+06 7.61404047e+05 8.88862582e+04 14 -4.81576892e+05 8.29890998e+05 -2.31585363e+05 | -4.81576892e+05 8.29890998e+05 -2.31585363e+05 15 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 | 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 16 1.22905825e+06 -1.28625553e+06 2.91656405e+05 | 1.22905825e+06 -1.28625553e+06 2.91656405e+05 17 -1.14247303e+06 7.61404047e+05 8.88862582e+04 | -1.14247303e+06 7.61404047e+05 8.88862582e+04 18 -4.81576892e+05 8.29890998e+05 -2.31585363e+05 | -4.81576892e+05 8.29890998e+05 -2.31585363e+05 19 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 | 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 20 1.22905825e+06 -1.28625553e+06 2.91656405e+05 | 1.22905825e+06 -1.28625553e+06 2.91656405e+05 21 -1.14247303e+06 7.61404047e+05 8.88862582e+04 | -1.14247303e+06 7.61404047e+05 8.88862582e+04 22 -4.81576892e+05 8.29890998e+05 -2.31585363e+05 | -4.81576892e+05 8.29890998e+05 -2.31585363e+05 23 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 | 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 24 1.22905825e+06 -1.28625553e+06 2.91656405e+05 | 1.22905825e+06 -1.28625553e+06 2.91656405e+05 25 -1.14247303e+06 7.61404047e+05 8.88862582e+04 | -1.14247303e+06 7.61404047e+05 8.88862582e+04 26 -4.81576892e+05 8.29890998e+05 -2.31585363e+05 | -4.81576892e+05 8.29890998e+05 -2.31585363e+05 27 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 | 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 28 1.22905825e+06 -1.28625553e+06 2.91656405e+05 | 1.22905825e+06 -1.28625553e+06 2.91656405e+05 29 -1.14247303e+06 7.61404047e+05 8.88862582e+04 | -1.14247303e+06 7.61404047e+05 8.88862582e+04 30 -4.81576892e+05 8.29890998e+05 -2.31585363e+05 | -4.81576892e+05 8.29890998e+05 -2.31585363e+05 31 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 | 3.94991682e+05 -3.05039512e+05 -1.48957300e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-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)) = 299842.06445777597 2^p V(r_1,...,r_N) = 299842.06445777864 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 1.64099883e+06 2.10575669e+04 -8.71871041e+05 | 1.64099883e+06 2.10575669e+04 -8.71871041e+05 1 -4.91850723e+05 -4.89583404e+05 -1.01745793e+05 | -4.91850723e+05 -4.89583404e+05 -1.01745793e+05 2 -1.12421415e+06 2.43372894e+05 8.40212879e+05 | -1.12421415e+06 2.43372894e+05 8.40212879e+05 3 -2.49339573e+04 2.25152942e+05 1.33403955e+05 | -2.49339573e+04 2.25152942e+05 1.33403955e+05 4 1.64099883e+06 2.10575669e+04 -8.71871041e+05 | 1.64099883e+06 2.10575669e+04 -8.71871041e+05 5 -4.91850723e+05 -4.89583404e+05 -1.01745793e+05 | -4.91850723e+05 -4.89583404e+05 -1.01745793e+05 6 -1.12421415e+06 2.43372894e+05 8.40212879e+05 | -1.12421415e+06 2.43372894e+05 8.40212879e+05 7 -2.49339573e+04 2.25152942e+05 1.33403955e+05 | -2.49339573e+04 2.25152942e+05 1.33403955e+05 8 1.64099883e+06 2.10575669e+04 -8.71871041e+05 | 1.64099883e+06 2.10575669e+04 -8.71871041e+05 9 -4.91850723e+05 -4.89583404e+05 -1.01745793e+05 | -4.91850723e+05 -4.89583404e+05 -1.01745793e+05 10 -1.12421415e+06 2.43372894e+05 8.40212879e+05 | -1.12421415e+06 2.43372894e+05 8.40212879e+05 11 -2.49339573e+04 2.25152942e+05 1.33403955e+05 | -2.49339573e+04 2.25152942e+05 1.33403955e+05 12 1.64099883e+06 2.10575669e+04 -8.71871041e+05 | 1.64099883e+06 2.10575669e+04 -8.71871041e+05 13 -4.91850723e+05 -4.89583404e+05 -1.01745793e+05 | -4.91850723e+05 -4.89583404e+05 -1.01745793e+05 14 -1.12421415e+06 2.43372894e+05 8.40212879e+05 | -1.12421415e+06 2.43372894e+05 8.40212879e+05 15 -2.49339573e+04 2.25152942e+05 1.33403955e+05 | -2.49339573e+04 2.25152942e+05 1.33403955e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-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)) = 426077.9140072806 2^p V(r_1,...,r_N) = 426077.91400728276 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 4.48112748e+05 -3.84834641e+05 -8.64492615e+04 | 4.48112748e+05 -3.84834641e+05 -8.64492615e+04 1 -7.25665697e+05 1.94184748e+06 -1.38117619e+06 | -7.25665697e+05 1.94184748e+06 -1.38117619e+06 2 -2.39521262e+05 -2.07252812e+06 1.40035597e+06 | -2.39521262e+05 -2.07252812e+06 1.40035597e+06 3 5.17074210e+05 5.15515278e+05 6.72694777e+04 | 5.17074210e+05 5.15515278e+05 6.72694777e+04 4 4.48112748e+05 -3.84834641e+05 -8.64492615e+04 | 4.48112748e+05 -3.84834641e+05 -8.64492615e+04 5 -7.25665697e+05 1.94184748e+06 -1.38117619e+06 | -7.25665697e+05 1.94184748e+06 -1.38117619e+06 6 -2.39521262e+05 -2.07252812e+06 1.40035597e+06 | -2.39521262e+05 -2.07252812e+06 1.40035597e+06 7 5.17074210e+05 5.15515278e+05 6.72694777e+04 | 5.17074210e+05 5.15515278e+05 6.72694777e+04 8 4.48112748e+05 -3.84834641e+05 -8.64492615e+04 | 4.48112748e+05 -3.84834641e+05 -8.64492615e+04 9 -7.25665697e+05 1.94184748e+06 -1.38117619e+06 | -7.25665697e+05 1.94184748e+06 -1.38117619e+06 10 -2.39521262e+05 -2.07252812e+06 1.40035597e+06 | -2.39521262e+05 -2.07252812e+06 1.40035597e+06 11 5.17074210e+05 5.15515278e+05 6.72694777e+04 | 5.17074210e+05 5.15515278e+05 6.72694777e+04 12 4.48112748e+05 -3.84834641e+05 -8.64492615e+04 | 4.48112748e+05 -3.84834641e+05 -8.64492615e+04 13 -7.25665697e+05 1.94184748e+06 -1.38117619e+06 | -7.25665697e+05 1.94184748e+06 -1.38117619e+06 14 -2.39521262e+05 -2.07252812e+06 1.40035597e+06 | -2.39521262e+05 -2.07252812e+06 1.40035597e+06 15 5.17074210e+05 5.15515278e+05 6.72694777e+04 | 5.17074210e+05 5.15515278e+05 6.72694777e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-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)) = 2734012.7196678338 2^p V(r_1,...,r_N) = 2734012.7196678296 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 -9.01300786e+06 -4.23674853e+06 -2.31165816e+06 | -9.01300786e+06 -4.23674853e+06 -2.31165816e+06 1 2.76445048e+06 2.17578867e+07 -2.31300374e+07 | 2.76445048e+06 2.17578867e+07 -2.31300374e+07 2 1.09180937e+07 -1.94656133e+07 2.02576352e+07 | 1.09180937e+07 -1.94656133e+07 2.02576352e+07 3 -4.66953637e+06 1.94447517e+06 5.18406042e+06 | -4.66953637e+06 1.94447517e+06 5.18406042e+06 4 -9.01300786e+06 -4.23674853e+06 -2.31165816e+06 | -9.01300786e+06 -4.23674853e+06 -2.31165816e+06 5 2.76445048e+06 2.17578867e+07 -2.31300374e+07 | 2.76445048e+06 2.17578867e+07 -2.31300374e+07 6 1.09180937e+07 -1.94656133e+07 2.02576352e+07 | 1.09180937e+07 -1.94656133e+07 2.02576352e+07 7 -4.66953637e+06 1.94447517e+06 5.18406042e+06 | -4.66953637e+06 1.94447517e+06 5.18406042e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-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)) = 1288798.8065232371 2^p V(r_1,...,r_N) = 1288798.8065232392 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 -3.72094627e+06 -1.59355386e+06 3.73633744e+06 | -3.72094627e+06 -1.59355386e+06 3.73633744e+06 1 1.59531303e+06 -5.54988358e+05 2.11415424e+06 | 1.59531303e+06 -5.54988358e+05 2.11415424e+06 2 2.65668912e+06 9.04355078e+05 -4.55102908e+06 | 2.65668912e+06 9.04355078e+05 -4.55102908e+06 3 -5.31055883e+05 1.24418714e+06 -1.29946259e+06 | -5.31055883e+05 1.24418714e+06 -1.29946259e+06 4 -3.72094627e+06 -1.59355386e+06 3.73633744e+06 | -3.72094627e+06 -1.59355386e+06 3.73633744e+06 5 1.59531303e+06 -5.54988358e+05 2.11415424e+06 | 1.59531303e+06 -5.54988358e+05 2.11415424e+06 6 2.65668912e+06 9.04355078e+05 -4.55102908e+06 | 2.65668912e+06 9.04355078e+05 -4.55102908e+06 7 -5.31055883e+05 1.24418714e+06 -1.29946259e+06 | -5.31055883e+05 1.24418714e+06 -1.29946259e+06 8 -3.72094627e+06 -1.59355386e+06 3.73633744e+06 | -3.72094627e+06 -1.59355386e+06 3.73633744e+06 9 1.59531303e+06 -5.54988358e+05 2.11415424e+06 | 1.59531303e+06 -5.54988358e+05 2.11415424e+06 10 2.65668912e+06 9.04355078e+05 -4.55102908e+06 | 2.65668912e+06 9.04355078e+05 -4.55102908e+06 11 -5.31055883e+05 1.24418714e+06 -1.29946259e+06 | -5.31055883e+05 1.24418714e+06 -1.29946259e+06 12 -3.72094627e+06 -1.59355386e+06 3.73633744e+06 | -3.72094627e+06 -1.59355386e+06 3.73633744e+06 13 1.59531303e+06 -5.54988358e+05 2.11415424e+06 | 1.59531303e+06 -5.54988358e+05 2.11415424e+06 14 2.65668912e+06 9.04355078e+05 -4.55102908e+06 | 2.65668912e+06 9.04355078e+05 -4.55102908e+06 15 -5.31055883e+05 1.24418714e+06 -1.29946259e+06 | -5.31055883e+05 1.24418714e+06 -1.29946259e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-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)) = -15.500980558115021 2^p V(r_1,...,r_N) = -15.500980558114843 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 -2.21775444e+01 -6.32437232e+00 -1.44579826e+01 | -2.21775444e+01 -6.32437232e+00 -1.44579826e+01 1 2.07542639e+01 3.26216995e+01 -4.76538250e+01 | 2.07542639e+01 3.26216995e+01 -4.76538250e+01 2 1.49947773e+02 -1.65217346e+02 4.30024085e+01 | 1.49947773e+02 -1.65217346e+02 4.30024085e+01 3 -1.48524492e+02 1.38920019e+02 1.91093991e+01 | -1.48524492e+02 1.38920019e+02 1.91093991e+01 4 -2.21775444e+01 -6.32437232e+00 -1.44579826e+01 | -2.21775444e+01 -6.32437232e+00 -1.44579826e+01 5 2.07542639e+01 3.26216995e+01 -4.76538250e+01 | 2.07542639e+01 3.26216995e+01 -4.76538250e+01 6 1.49947773e+02 -1.65217346e+02 4.30024085e+01 | 1.49947773e+02 -1.65217346e+02 4.30024085e+01 7 -1.48524492e+02 1.38920019e+02 1.91093991e+01 | -1.48524492e+02 1.38920019e+02 1.91093991e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-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)) = 439986.05132506206 2^p V(r_1,...,r_N) = 439986.0513250628 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 -3.71910240e+06 -3.08801584e+06 -5.80617261e+04 | -3.71910240e+06 -3.08801584e+06 -5.80617261e+04 1 4.04976427e+06 3.16305651e+06 -3.82531950e+05 | 4.04976427e+06 3.16305651e+06 -3.82531950e+05 2 9.48926640e+05 -4.01448713e+05 -6.36580450e+05 | 9.48926640e+05 -4.01448713e+05 -6.36580450e+05 3 -1.27958851e+06 3.26408043e+05 1.07717413e+06 | -1.27958851e+06 3.26408043e+05 1.07717413e+06 4 -3.71910240e+06 -3.08801584e+06 -5.80617261e+04 | -3.71910240e+06 -3.08801584e+06 -5.80617261e+04 5 4.04976427e+06 3.16305651e+06 -3.82531950e+05 | 4.04976427e+06 3.16305651e+06 -3.82531950e+05 6 9.48926640e+05 -4.01448713e+05 -6.36580450e+05 | 9.48926640e+05 -4.01448713e+05 -6.36580450e+05 7 -1.27958851e+06 3.26408043e+05 1.07717413e+06 | -1.27958851e+06 3.26408043e+05 1.07717413e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 176.52576725077319 2^p V(r_1,...,r_N) = 176.52576725077338 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 1.76530707e+00 -7.83210168e+00 2.35884601e+00 | 1.76530707e+00 -7.83210168e+00 2.35884601e+00 1 -3.44280310e+00 8.55734323e+00 2.50080812e+00 | -3.44280310e+00 8.55734323e+00 2.50080812e+00 2 5.24100079e+00 1.45268201e+00 -3.20617870e+00 | 5.24100079e+00 1.45268201e+00 -3.20617870e+00 3 -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 | -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 4 1.76530707e+00 -7.83210168e+00 2.35884601e+00 | 1.76530707e+00 -7.83210168e+00 2.35884601e+00 5 -3.44280310e+00 8.55734323e+00 2.50080812e+00 | -3.44280310e+00 8.55734323e+00 2.50080812e+00 6 5.24100079e+00 1.45268201e+00 -3.20617870e+00 | 5.24100079e+00 1.45268201e+00 -3.20617870e+00 7 -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 | -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 8 1.76530707e+00 -7.83210168e+00 2.35884601e+00 | 1.76530707e+00 -7.83210168e+00 2.35884601e+00 9 -3.44280310e+00 8.55734323e+00 2.50080812e+00 | -3.44280310e+00 8.55734323e+00 2.50080812e+00 10 5.24100079e+00 1.45268201e+00 -3.20617870e+00 | 5.24100079e+00 1.45268201e+00 -3.20617870e+00 11 -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 | -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 12 1.76530707e+00 -7.83210168e+00 2.35884601e+00 | 1.76530707e+00 -7.83210168e+00 2.35884601e+00 13 -3.44280310e+00 8.55734323e+00 2.50080812e+00 | -3.44280310e+00 8.55734323e+00 2.50080812e+00 14 5.24100079e+00 1.45268201e+00 -3.20617870e+00 | 5.24100079e+00 1.45268201e+00 -3.20617870e+00 15 -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 | -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 16 1.76530707e+00 -7.83210168e+00 2.35884601e+00 | 1.76530707e+00 -7.83210168e+00 2.35884601e+00 17 -3.44280310e+00 8.55734323e+00 2.50080812e+00 | -3.44280310e+00 8.55734323e+00 2.50080812e+00 18 5.24100079e+00 1.45268201e+00 -3.20617870e+00 | 5.24100079e+00 1.45268201e+00 -3.20617870e+00 19 -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 | -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 20 1.76530707e+00 -7.83210168e+00 2.35884601e+00 | 1.76530707e+00 -7.83210168e+00 2.35884601e+00 21 -3.44280310e+00 8.55734323e+00 2.50080812e+00 | -3.44280310e+00 8.55734323e+00 2.50080812e+00 22 5.24100079e+00 1.45268201e+00 -3.20617870e+00 | 5.24100079e+00 1.45268201e+00 -3.20617870e+00 23 -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 | -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 24 1.76530707e+00 -7.83210168e+00 2.35884601e+00 | 1.76530707e+00 -7.83210168e+00 2.35884601e+00 25 -3.44280310e+00 8.55734323e+00 2.50080812e+00 | -3.44280310e+00 8.55734323e+00 2.50080812e+00 26 5.24100079e+00 1.45268201e+00 -3.20617870e+00 | 5.24100079e+00 1.45268201e+00 -3.20617870e+00 27 -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 | -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 28 1.76530707e+00 -7.83210168e+00 2.35884601e+00 | 1.76530707e+00 -7.83210168e+00 2.35884601e+00 29 -3.44280310e+00 8.55734323e+00 2.50080812e+00 | -3.44280310e+00 8.55734323e+00 2.50080812e+00 30 5.24100079e+00 1.45268201e+00 -3.20617870e+00 | 5.24100079e+00 1.45268201e+00 -3.20617870e+00 31 -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 | -3.56350477e+00 -2.17792356e+00 -1.65347543e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 120.93593085432964 2^p V(r_1,...,r_N) = 120.93593085432995 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 -4.36005197e+00 4.32420367e+00 -3.00820598e+01 | -4.36005197e+00 4.32420367e+00 -3.00820598e+01 1 -3.20855114e+00 -7.78396577e+00 -3.05730396e+01 | -3.20855114e+00 -7.78396577e+00 -3.05730396e+01 2 5.16083074e+00 8.39170516e+00 2.89930156e+01 | 5.16083074e+00 8.39170516e+00 2.89930156e+01 3 2.40777236e+00 -4.93194306e+00 3.16620838e+01 | 2.40777236e+00 -4.93194306e+00 3.16620838e+01 4 -4.36005197e+00 4.32420367e+00 -3.00820598e+01 | -4.36005197e+00 4.32420367e+00 -3.00820598e+01 5 -3.20855114e+00 -7.78396577e+00 -3.05730396e+01 | -3.20855114e+00 -7.78396577e+00 -3.05730396e+01 6 5.16083074e+00 8.39170516e+00 2.89930156e+01 | 5.16083074e+00 8.39170516e+00 2.89930156e+01 7 2.40777236e+00 -4.93194306e+00 3.16620838e+01 | 2.40777236e+00 -4.93194306e+00 3.16620838e+01 8 -4.36005197e+00 4.32420367e+00 -3.00820598e+01 | -4.36005197e+00 4.32420367e+00 -3.00820598e+01 9 -3.20855114e+00 -7.78396577e+00 -3.05730396e+01 | -3.20855114e+00 -7.78396577e+00 -3.05730396e+01 10 5.16083074e+00 8.39170516e+00 2.89930156e+01 | 5.16083074e+00 8.39170516e+00 2.89930156e+01 11 2.40777236e+00 -4.93194306e+00 3.16620838e+01 | 2.40777236e+00 -4.93194306e+00 3.16620838e+01 12 -4.36005197e+00 4.32420367e+00 -3.00820598e+01 | -4.36005197e+00 4.32420367e+00 -3.00820598e+01 13 -3.20855114e+00 -7.78396577e+00 -3.05730396e+01 | -3.20855114e+00 -7.78396577e+00 -3.05730396e+01 14 5.16083074e+00 8.39170516e+00 2.89930156e+01 | 5.16083074e+00 8.39170516e+00 2.89930156e+01 15 2.40777236e+00 -4.93194306e+00 3.16620838e+01 | 2.40777236e+00 -4.93194306e+00 3.16620838e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 81.61999442446681 2^p V(r_1,...,r_N) = 81.6199944244669 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 9.08394919e+00 -2.41552291e+01 -8.59015939e+00 | 9.08394919e+00 -2.41552291e+01 -8.59015939e+00 1 -1.08303033e+01 2.24203462e+01 -4.56800652e+00 | -1.08303033e+01 2.24203462e+01 -4.56800652e+00 2 -7.70045340e+00 -2.52599019e+01 7.07329108e+00 | -7.70045340e+00 -2.52599019e+01 7.07329108e+00 3 9.44680750e+00 2.69947847e+01 6.08487484e+00 | 9.44680750e+00 2.69947847e+01 6.08487484e+00 4 9.08394919e+00 -2.41552291e+01 -8.59015939e+00 | 9.08394919e+00 -2.41552291e+01 -8.59015939e+00 5 -1.08303033e+01 2.24203462e+01 -4.56800652e+00 | -1.08303033e+01 2.24203462e+01 -4.56800652e+00 6 -7.70045340e+00 -2.52599019e+01 7.07329108e+00 | -7.70045340e+00 -2.52599019e+01 7.07329108e+00 7 9.44680750e+00 2.69947847e+01 6.08487484e+00 | 9.44680750e+00 2.69947847e+01 6.08487484e+00 8 9.08394919e+00 -2.41552291e+01 -8.59015939e+00 | 9.08394919e+00 -2.41552291e+01 -8.59015939e+00 9 -1.08303033e+01 2.24203462e+01 -4.56800652e+00 | -1.08303033e+01 2.24203462e+01 -4.56800652e+00 10 -7.70045340e+00 -2.52599019e+01 7.07329108e+00 | -7.70045340e+00 -2.52599019e+01 7.07329108e+00 11 9.44680750e+00 2.69947847e+01 6.08487484e+00 | 9.44680750e+00 2.69947847e+01 6.08487484e+00 12 9.08394919e+00 -2.41552291e+01 -8.59015939e+00 | 9.08394919e+00 -2.41552291e+01 -8.59015939e+00 13 -1.08303033e+01 2.24203462e+01 -4.56800652e+00 | -1.08303033e+01 2.24203462e+01 -4.56800652e+00 14 -7.70045340e+00 -2.52599019e+01 7.07329108e+00 | -7.70045340e+00 -2.52599019e+01 7.07329108e+00 15 9.44680750e+00 2.69947847e+01 6.08487484e+00 | 9.44680750e+00 2.69947847e+01 6.08487484e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 7.439735458096831 2^p V(r_1,...,r_N) = 7.4397354580968145 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 -1.58253623e+00 -1.78463326e+01 -1.58778707e+01 | -1.58253623e+00 -1.78463326e+01 -1.58778707e+01 1 -2.38541104e+00 1.41305118e+01 -1.57329126e+01 | -2.38541104e+00 1.41305118e+01 -1.57329126e+01 2 1.36534547e+00 -1.24337217e+01 1.43682003e+01 | 1.36534547e+00 -1.24337217e+01 1.43682003e+01 3 2.60260180e+00 1.61495424e+01 1.72425831e+01 | 2.60260180e+00 1.61495424e+01 1.72425831e+01 4 -1.58253623e+00 -1.78463326e+01 -1.58778707e+01 | -1.58253623e+00 -1.78463326e+01 -1.58778707e+01 5 -2.38541104e+00 1.41305118e+01 -1.57329126e+01 | -2.38541104e+00 1.41305118e+01 -1.57329126e+01 6 1.36534547e+00 -1.24337217e+01 1.43682003e+01 | 1.36534547e+00 -1.24337217e+01 1.43682003e+01 7 2.60260180e+00 1.61495424e+01 1.72425831e+01 | 2.60260180e+00 1.61495424e+01 1.72425831e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 87.29338709243737 2^p V(r_1,...,r_N) = 87.29338709243741 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 -2.52319771e+01 4.19106477e+00 -4.55798725e+00 | -2.52319771e+01 4.19106477e+00 -4.55798725e+00 1 2.71673999e+01 1.28711613e+00 -8.84098248e+00 | 2.71673999e+01 1.28711613e+00 -8.84098248e+00 2 2.28424213e+01 -1.94953157e+00 4.79840677e+00 | 2.28424213e+01 -1.94953157e+00 4.79840677e+00 3 -2.47778440e+01 -3.52864933e+00 8.60056296e+00 | -2.47778440e+01 -3.52864933e+00 8.60056296e+00 4 -2.52319771e+01 4.19106477e+00 -4.55798725e+00 | -2.52319771e+01 4.19106477e+00 -4.55798725e+00 5 2.71673999e+01 1.28711613e+00 -8.84098248e+00 | 2.71673999e+01 1.28711613e+00 -8.84098248e+00 6 2.28424213e+01 -1.94953157e+00 4.79840677e+00 | 2.28424213e+01 -1.94953157e+00 4.79840677e+00 7 -2.47778440e+01 -3.52864933e+00 8.60056296e+00 | -2.47778440e+01 -3.52864933e+00 8.60056296e+00 8 -2.52319771e+01 4.19106477e+00 -4.55798725e+00 | -2.52319771e+01 4.19106477e+00 -4.55798725e+00 9 2.71673999e+01 1.28711613e+00 -8.84098248e+00 | 2.71673999e+01 1.28711613e+00 -8.84098248e+00 10 2.28424213e+01 -1.94953157e+00 4.79840677e+00 | 2.28424213e+01 -1.94953157e+00 4.79840677e+00 11 -2.47778440e+01 -3.52864933e+00 8.60056296e+00 | -2.47778440e+01 -3.52864933e+00 8.60056296e+00 12 -2.52319771e+01 4.19106477e+00 -4.55798725e+00 | -2.52319771e+01 4.19106477e+00 -4.55798725e+00 13 2.71673999e+01 1.28711613e+00 -8.84098248e+00 | 2.71673999e+01 1.28711613e+00 -8.84098248e+00 14 2.28424213e+01 -1.94953157e+00 4.79840677e+00 | 2.28424213e+01 -1.94953157e+00 4.79840677e+00 15 -2.47778440e+01 -3.52864933e+00 8.60056296e+00 | -2.47778440e+01 -3.52864933e+00 8.60056296e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 20.6010279032809 2^p V(r_1,...,r_N) = 20.601027903280894 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 -2.08427106e+01 3.92964134e+00 -1.62707961e+01 | -2.08427106e+01 3.92964134e+00 -1.62707961e+01 1 1.83988309e+01 -3.75348361e+00 -1.72755572e+01 | 1.83988309e+01 -3.75348361e+00 -1.72755572e+01 2 2.11902418e+01 -5.01159127e+00 1.48675490e+01 | 2.11902418e+01 -5.01159127e+00 1.48675490e+01 3 -1.87463620e+01 4.83543354e+00 1.86788043e+01 | -1.87463620e+01 4.83543354e+00 1.86788043e+01 4 -2.08427106e+01 3.92964134e+00 -1.62707961e+01 | -2.08427106e+01 3.92964134e+00 -1.62707961e+01 5 1.83988309e+01 -3.75348361e+00 -1.72755572e+01 | 1.83988309e+01 -3.75348361e+00 -1.72755572e+01 6 2.11902418e+01 -5.01159127e+00 1.48675490e+01 | 2.11902418e+01 -5.01159127e+00 1.48675490e+01 7 -1.87463620e+01 4.83543354e+00 1.86788043e+01 | -1.87463620e+01 4.83543354e+00 1.86788043e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 18.03455001362316 2^p V(r_1,...,r_N) = 18.034550013623164 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 -1.92942785e+01 -1.52139291e+01 1.90296558e+00 | -1.92942785e+01 -1.52139291e+01 1.90296558e+00 1 1.91770542e+01 1.33377225e+01 -3.40103401e+00 | 1.91770542e+01 1.33377225e+01 -3.40103401e+00 2 1.63195578e+01 -1.72245324e+01 -2.78785755e+00 | 1.63195578e+01 -1.72245324e+01 -2.78785755e+00 3 -1.62023335e+01 1.91007389e+01 4.28592599e+00 | -1.62023335e+01 1.91007389e+01 4.28592599e+00 4 -1.92942785e+01 -1.52139291e+01 1.90296558e+00 | -1.92942785e+01 -1.52139291e+01 1.90296558e+00 5 1.91770542e+01 1.33377225e+01 -3.40103401e+00 | 1.91770542e+01 1.33377225e+01 -3.40103401e+00 6 1.63195578e+01 -1.72245324e+01 -2.78785755e+00 | 1.63195578e+01 -1.72245324e+01 -2.78785755e+00 7 -1.62023335e+01 1.91007389e+01 4.28592599e+00 | -1.62023335e+01 1.91007389e+01 4.28592599e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TTT (Configuration in file "config-NbZr-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)) = 83838.37505995505 2^p V(r_1,...,r_N) = 83838.3750599558 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 -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 | -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 1 -9.20520325e+00 3.37836956e+00 2.49181818e+00 | -9.20520325e+00 3.37836956e+00 2.49181818e+00 2 -9.86403797e+00 -2.74388218e+00 3.17206156e-02 | -9.86403797e+00 -2.74388218e+00 3.17206156e-02 3 2.83478755e+04 2.75937358e+05 1.93899770e+05 | 2.83478755e+04 2.75937358e+05 1.93899770e+05 4 -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 | -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 5 -9.20520325e+00 3.37836956e+00 2.49181818e+00 | -9.20520325e+00 3.37836956e+00 2.49181818e+00 6 -9.86403797e+00 -2.74388218e+00 3.17206156e-02 | -9.86403797e+00 -2.74388218e+00 3.17206156e-02 7 2.83478755e+04 2.75937358e+05 1.93899770e+05 | 2.83478755e+04 2.75937358e+05 1.93899770e+05 8 -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 | -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 9 -9.20520325e+00 3.37836956e+00 2.49181818e+00 | -9.20520325e+00 3.37836956e+00 2.49181818e+00 10 -9.86403797e+00 -2.74388218e+00 3.17206156e-02 | -9.86403797e+00 -2.74388218e+00 3.17206156e-02 11 2.83478755e+04 2.75937358e+05 1.93899770e+05 | 2.83478755e+04 2.75937358e+05 1.93899770e+05 12 -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 | -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 13 -9.20520325e+00 3.37836956e+00 2.49181818e+00 | -9.20520325e+00 3.37836956e+00 2.49181818e+00 14 -9.86403797e+00 -2.74388218e+00 3.17206156e-02 | -9.86403797e+00 -2.74388218e+00 3.17206156e-02 15 2.83478755e+04 2.75937358e+05 1.93899770e+05 | 2.83478755e+04 2.75937358e+05 1.93899770e+05 16 -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 | -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 17 -9.20520325e+00 3.37836956e+00 2.49181818e+00 | -9.20520325e+00 3.37836956e+00 2.49181818e+00 18 -9.86403797e+00 -2.74388218e+00 3.17206156e-02 | -9.86403797e+00 -2.74388218e+00 3.17206156e-02 19 2.83478755e+04 2.75937358e+05 1.93899770e+05 | 2.83478755e+04 2.75937358e+05 1.93899770e+05 20 -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 | -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 21 -9.20520325e+00 3.37836956e+00 2.49181818e+00 | -9.20520325e+00 3.37836956e+00 2.49181818e+00 22 -9.86403797e+00 -2.74388218e+00 3.17206156e-02 | -9.86403797e+00 -2.74388218e+00 3.17206156e-02 23 2.83478755e+04 2.75937358e+05 1.93899770e+05 | 2.83478755e+04 2.75937358e+05 1.93899770e+05 24 -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 | -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 25 -9.20520325e+00 3.37836956e+00 2.49181818e+00 | -9.20520325e+00 3.37836956e+00 2.49181818e+00 26 -9.86403797e+00 -2.74388218e+00 3.17206156e-02 | -9.86403797e+00 -2.74388218e+00 3.17206156e-02 27 2.83478755e+04 2.75937358e+05 1.93899770e+05 | 2.83478755e+04 2.75937358e+05 1.93899770e+05 28 -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 | -2.83288063e+04 -2.75937992e+05 -1.93902294e+05 29 -9.20520325e+00 3.37836956e+00 2.49181818e+00 | -9.20520325e+00 3.37836956e+00 2.49181818e+00 30 -9.86403797e+00 -2.74388218e+00 3.17206156e-02 | -9.86403797e+00 -2.74388218e+00 3.17206156e-02 31 2.83478755e+04 2.75937358e+05 1.93899770e+05 | 2.83478755e+04 2.75937358e+05 1.93899770e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TTF (Configuration in file "config-NbZr-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)) = 28.10666153099529 2^p V(r_1,...,r_N) = 28.106661530995325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.47277813e+00 9.87966522e-01 -2.74056337e+01 | -7.47277813e+00 9.87966522e-01 -2.74056337e+01 1 7.22961957e+00 8.11362335e-01 -2.49632952e+01 | 7.22961957e+00 8.11362335e-01 -2.49632952e+01 2 1.44307407e+01 -1.16832541e+01 2.61650121e+01 | 1.44307407e+01 -1.16832541e+01 2.61650121e+01 3 -1.41875822e+01 9.88392520e+00 2.62039167e+01 | -1.41875822e+01 9.88392520e+00 2.62039167e+01 4 -7.47277813e+00 9.87966522e-01 -2.74056337e+01 | -7.47277813e+00 9.87966522e-01 -2.74056337e+01 5 7.22961957e+00 8.11362335e-01 -2.49632952e+01 | 7.22961957e+00 8.11362335e-01 -2.49632952e+01 6 1.44307407e+01 -1.16832541e+01 2.61650121e+01 | 1.44307407e+01 -1.16832541e+01 2.61650121e+01 7 -1.41875822e+01 9.88392520e+00 2.62039167e+01 | -1.41875822e+01 9.88392520e+00 2.62039167e+01 8 -7.47277813e+00 9.87966522e-01 -2.74056337e+01 | -7.47277813e+00 9.87966522e-01 -2.74056337e+01 9 7.22961957e+00 8.11362335e-01 -2.49632952e+01 | 7.22961957e+00 8.11362335e-01 -2.49632952e+01 10 1.44307407e+01 -1.16832541e+01 2.61650121e+01 | 1.44307407e+01 -1.16832541e+01 2.61650121e+01 11 -1.41875822e+01 9.88392520e+00 2.62039167e+01 | -1.41875822e+01 9.88392520e+00 2.62039167e+01 12 -7.47277813e+00 9.87966522e-01 -2.74056337e+01 | -7.47277813e+00 9.87966522e-01 -2.74056337e+01 13 7.22961957e+00 8.11362335e-01 -2.49632952e+01 | 7.22961957e+00 8.11362335e-01 -2.49632952e+01 14 1.44307407e+01 -1.16832541e+01 2.61650121e+01 | 1.44307407e+01 -1.16832541e+01 2.61650121e+01 15 -1.41875822e+01 9.88392520e+00 2.62039167e+01 | -1.41875822e+01 9.88392520e+00 2.62039167e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TFT (Configuration in file "config-NbZr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.578741836820344 2^p V(r_1,...,r_N) = 9.57874183682031 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 -1.48341625e+01 -3.09333540e+01 -8.55669786e+00 | -1.48341625e+01 -3.09333540e+01 -8.55669786e+00 1 7.90040844e+00 2.78581655e+01 -7.41697358e+00 | 7.90040844e+00 2.78581655e+01 -7.41697358e+00 2 5.18669452e+00 -2.04006364e+01 7.38970063e+00 | 5.18669452e+00 -2.04006364e+01 7.38970063e+00 3 1.74705954e+00 2.34758249e+01 8.58397081e+00 | 1.74705954e+00 2.34758249e+01 8.58397081e+00 4 -1.48341625e+01 -3.09333540e+01 -8.55669786e+00 | -1.48341625e+01 -3.09333540e+01 -8.55669786e+00 5 7.90040844e+00 2.78581655e+01 -7.41697358e+00 | 7.90040844e+00 2.78581655e+01 -7.41697358e+00 6 5.18669452e+00 -2.04006364e+01 7.38970063e+00 | 5.18669452e+00 -2.04006364e+01 7.38970063e+00 7 1.74705954e+00 2.34758249e+01 8.58397081e+00 | 1.74705954e+00 2.34758249e+01 8.58397081e+00 8 -1.48341625e+01 -3.09333540e+01 -8.55669786e+00 | -1.48341625e+01 -3.09333540e+01 -8.55669786e+00 9 7.90040844e+00 2.78581655e+01 -7.41697358e+00 | 7.90040844e+00 2.78581655e+01 -7.41697358e+00 10 5.18669452e+00 -2.04006364e+01 7.38970063e+00 | 5.18669452e+00 -2.04006364e+01 7.38970063e+00 11 1.74705954e+00 2.34758249e+01 8.58397081e+00 | 1.74705954e+00 2.34758249e+01 8.58397081e+00 12 -1.48341625e+01 -3.09333540e+01 -8.55669786e+00 | -1.48341625e+01 -3.09333540e+01 -8.55669786e+00 13 7.90040844e+00 2.78581655e+01 -7.41697358e+00 | 7.90040844e+00 2.78581655e+01 -7.41697358e+00 14 5.18669452e+00 -2.04006364e+01 7.38970063e+00 | 5.18669452e+00 -2.04006364e+01 7.38970063e+00 15 1.74705954e+00 2.34758249e+01 8.58397081e+00 | 1.74705954e+00 2.34758249e+01 8.58397081e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = TFF (Configuration in file "config-NbZr-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)) = 9.083171596885434 2^p V(r_1,...,r_N) = 9.083171596885391 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 -3.60573797e+00 -1.84206060e+01 -1.60030641e+01 | -3.60573797e+00 -1.84206060e+01 -1.60030641e+01 1 4.36668461e+01 1.43978604e+02 -1.84510840e+02 | 4.36668461e+01 1.43978604e+02 -1.84510840e+02 2 -3.72946291e+01 -1.44002893e+02 1.85307652e+02 | -3.72946291e+01 -1.44002893e+02 1.85307652e+02 3 -2.76647904e+00 1.84448949e+01 1.52062522e+01 | -2.76647904e+00 1.84448949e+01 1.52062522e+01 4 -3.60573797e+00 -1.84206060e+01 -1.60030641e+01 | -3.60573797e+00 -1.84206060e+01 -1.60030641e+01 5 4.36668461e+01 1.43978604e+02 -1.84510840e+02 | 4.36668461e+01 1.43978604e+02 -1.84510840e+02 6 -3.72946291e+01 -1.44002893e+02 1.85307652e+02 | -3.72946291e+01 -1.44002893e+02 1.85307652e+02 7 -2.76647904e+00 1.84448949e+01 1.52062522e+01 | -2.76647904e+00 1.84448949e+01 1.52062522e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FTT (Configuration in file "config-NbZr-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)) = 8272.832325679308 2^p V(r_1,...,r_N) = 8272.832325679245 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 -5.18061263e+04 4.43904044e+04 -9.88909217e+03 | -5.18061263e+04 4.43904044e+04 -9.88909217e+03 1 5.18042878e+04 -4.43905477e+04 9.89247408e+03 | 5.18042878e+04 -4.43905477e+04 9.89247408e+03 2 3.11516760e+01 1.12215573e+01 -4.17123513e-01 | 3.11516760e+01 1.12215573e+01 -4.17123513e-01 3 -2.93131786e+01 -1.10783112e+01 -2.96478349e+00 | -2.93131786e+01 -1.10783112e+01 -2.96478349e+00 4 -5.18061263e+04 4.43904044e+04 -9.88909217e+03 | -5.18061263e+04 4.43904044e+04 -9.88909217e+03 5 5.18042878e+04 -4.43905477e+04 9.89247408e+03 | 5.18042878e+04 -4.43905477e+04 9.89247408e+03 6 3.11516760e+01 1.12215573e+01 -4.17123513e-01 | 3.11516760e+01 1.12215573e+01 -4.17123513e-01 7 -2.93131786e+01 -1.10783112e+01 -2.96478349e+00 | -2.93131786e+01 -1.10783112e+01 -2.96478349e+00 8 -5.18061263e+04 4.43904044e+04 -9.88909217e+03 | -5.18061263e+04 4.43904044e+04 -9.88909217e+03 9 5.18042878e+04 -4.43905477e+04 9.89247408e+03 | 5.18042878e+04 -4.43905477e+04 9.89247408e+03 10 3.11516760e+01 1.12215573e+01 -4.17123513e-01 | 3.11516760e+01 1.12215573e+01 -4.17123513e-01 11 -2.93131786e+01 -1.10783112e+01 -2.96478349e+00 | -2.93131786e+01 -1.10783112e+01 -2.96478349e+00 12 -5.18061263e+04 4.43904044e+04 -9.88909217e+03 | -5.18061263e+04 4.43904044e+04 -9.88909217e+03 13 5.18042878e+04 -4.43905477e+04 9.89247408e+03 | 5.18042878e+04 -4.43905477e+04 9.89247408e+03 14 3.11516760e+01 1.12215573e+01 -4.17123513e-01 | 3.11516760e+01 1.12215573e+01 -4.17123513e-01 15 -2.93131786e+01 -1.10783112e+01 -2.96478349e+00 | -2.93131786e+01 -1.10783112e+01 -2.96478349e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FTF (Configuration in file "config-NbZr-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)) = 464.8754181066101 2^p V(r_1,...,r_N) = 464.8754181066102 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 -1.62288922e+01 1.14921167e+01 -2.84060141e+01 | -1.62288922e+01 1.14921167e+01 -2.84060141e+01 1 -1.08412873e+02 5.00095697e+03 -5.26530098e+03 | -1.08412873e+02 5.00095697e+03 -5.26530098e+03 2 1.48414412e+02 -5.00108937e+03 5.26703763e+03 | 1.48414412e+02 -5.00108937e+03 5.26703763e+03 3 -2.37726474e+01 -1.13597144e+01 2.66693715e+01 | -2.37726474e+01 -1.13597144e+01 2.66693715e+01 4 -1.62288922e+01 1.14921167e+01 -2.84060141e+01 | -1.62288922e+01 1.14921167e+01 -2.84060141e+01 5 -1.08412873e+02 5.00095697e+03 -5.26530098e+03 | -1.08412873e+02 5.00095697e+03 -5.26530098e+03 6 1.48414412e+02 -5.00108937e+03 5.26703763e+03 | 1.48414412e+02 -5.00108937e+03 5.26703763e+03 7 -2.37726474e+01 -1.13597144e+01 2.66693715e+01 | -2.37726474e+01 -1.13597144e+01 2.66693715e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Nb Zr, PBC = FFT (Configuration in file "config-NbZr-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)) = 1317.4362908702383 2^p V(r_1,...,r_N) = 1317.436290870238 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 -1.75387009e+01 -1.79868677e+01 5.07698080e+00 | -1.75387009e+01 -1.79868677e+01 5.07698080e+00 1 1.73448754e+01 1.74049962e+01 3.28058385e+00 | 1.73448754e+01 1.74049962e+01 3.28058385e+00 2 1.52484142e+04 -1.58470448e+04 -2.56883074e+03 | 1.52484142e+04 -1.58470448e+04 -2.56883074e+03 3 -1.52482203e+04 1.58476267e+04 2.56047318e+03 | -1.52482203e+04 1.58476267e+04 2.56047318e+03 4 -1.75387009e+01 -1.79868677e+01 5.07698080e+00 | -1.75387009e+01 -1.79868677e+01 5.07698080e+00 5 1.73448754e+01 1.74049962e+01 3.28058385e+00 | 1.73448754e+01 1.74049962e+01 3.28058385e+00 6 1.52484142e+04 -1.58470448e+04 -2.56883074e+03 | 1.52484142e+04 -1.58470448e+04 -2.56883074e+03 7 -1.52482203e+04 1.58476267e+04 2.56047318e+03 | -1.52482203e+04 1.58476267e+04 2.56047318e+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.